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 2023.04.02 11:26:13 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_001_0.02_D2_750_accurate_321_e5 PREC = Accurate ENCUT = 750 IBRION = 2 NSW = 300 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_0.02_D2_750_accurate_321_e5 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 0.985 0.989 0.581- 32 1.98 26 2.08 25 2.11 34 2.12 33 2.19 31 2.23 2 0.485 0.489 0.581- 30 1.98 28 2.08 27 2.11 36 2.12 35 2.19 29 2.23 3 0.954 0.919 0.816- 48 1.99 43 2.08 38 2.11 44 2.12 37 2.13 47 2.15 4 0.454 0.419 0.816- 46 1.99 41 2.08 40 2.11 42 2.12 39 2.13 45 2.15 5 0.435 0.821 0.726- 17 1.44 21 1.49 11 1.49 13 1.55 6 0.536 0.167 0.484- 14 1.44 12 1.48 22 1.52 18 1.57 7 0.935 0.321 0.726- 19 1.44 23 1.49 9 1.49 15 1.55 8 0.036 0.667 0.484- 16 1.44 10 1.48 24 1.52 20 1.57 9 0.107 0.239 0.719- 7 1.49 10 0.891 0.771 0.476- 8 1.48 11 0.607 0.739 0.719- 5 1.49 12 0.391 0.271 0.476- 6 1.48 13 0.443 0.887 0.780- 5 1.55 14 0.536 0.060 0.446- 6 1.44 15 0.943 0.387 0.780- 7 1.55 16 0.036 0.560 0.446- 8 1.44 17 0.419 0.927 0.688- 5 1.44 18 0.502 0.103 0.538- 6 1.57 19 0.919 0.427 0.688- 7 1.44 20 0.002 0.603 0.538- 8 1.57 21 0.274 0.727 0.727- 5 1.49 22 0.722 0.236 0.488- 6 1.52 23 0.774 0.227 0.727- 7 1.49 24 0.222 0.736 0.488- 8 1.52 25 0.183 0.079 0.630- 49 0.98 53 0.98 1 2.11 26 0.746 0.901 0.551- 54 1.01 50 1.03 1 2.08 27 0.683 0.579 0.630- 51 0.98 55 0.98 2 2.11 28 0.246 0.401 0.551- 56 1.01 52 1.03 2 2.08 29 0.296 0.500 0.649- 61 0.98 57 0.98 2 2.23 30 0.672 0.483 0.526- 62 1.00 58 1.00 2 1.98 31 0.796 1.000 0.649- 63 0.98 59 0.98 1 2.23 32 0.172 0.983 0.526- 64 1.00 60 1.00 1 1.98 33 0.076 0.791 0.608- 65 0.99 69 1.02 1 2.19 34 0.919 0.195 0.567- 70 0.98 66 1.05 1 2.12 35 0.576 0.291 0.608- 67 0.99 71 1.02 2 2.19 36 0.419 0.695 0.567- 72 0.98 68 1.05 2 2.12 37 0.159 0.061 0.792- 77 1.00 73 1.02 3 2.13 38 0.177 0.801 0.843- 74 0.99 78 1.01 3 2.11 39 0.659 0.561 0.792- 79 1.00 75 1.02 4 2.13 40 0.677 0.301 0.843- 76 0.99 80 1.01 4 2.11 41 0.232 0.545 0.799- 81 1.01 85 1.01 4 2.08 42 0.273 0.275 0.849- 82 0.97 86 1.00 4 2.12 43 0.732 0.045 0.799- 83 1.01 87 1.01 3 2.08 44 0.773 0.775 0.849- 84 0.97 88 1.00 3 2.12 45 0.473 0.517 0.890- 89 0.97 95 0.98 4 2.15 46 0.444 0.325 0.748- 90 0.98 96 0.99 4 1.99 47 0.973 0.017 0.890- 91 0.97 93 0.98 3 2.15 48 0.944 0.825 0.748- 92 0.98 94 0.99 3 1.99 49 0.147 0.144 0.656- 25 0.98 50 0.791 0.849 0.519- 26 1.03 51 0.647 0.644 0.656- 27 0.98 52 0.291 0.349 0.519- 28 1.03 53 0.273 0.018 0.646- 25 0.98 54 0.653 0.971 0.541- 26 1.01 55 0.773 0.518 0.646- 27 0.98 56 0.153 0.471 0.541- 28 1.01 57 0.193 0.451 0.633- 29 0.98 58 0.794 0.530 0.529- 30 1.00 59 0.693 0.951 0.633- 31 0.98 60 0.294 0.030 0.529- 32 1.00 61 0.248 0.591 0.654- 29 0.98 62 0.691 0.401 0.504- 30 1.00 63 0.748 0.091 0.654- 31 0.98 64 0.191 0.901 0.504- 32 1.00 65 0.209 0.785 0.599- 33 0.99 66 0.842 0.206 0.533- 34 1.05 67 0.709 0.285 0.599- 35 0.99 68 0.342 0.706 0.533- 36 1.05 69 0.025 0.719 0.583- 33 1.02 70 0.032 0.247 0.561- 34 0.98 71 0.525 0.219 0.583- 35 1.02 72 0.532 0.747 0.561- 36 0.98 73 0.132 0.120 0.761- 37 1.02 74 0.163 0.704 0.835- 38 0.99 75 0.632 0.620 0.761- 39 1.02 76 0.663 0.204 0.835- 40 0.99 77 0.272 0.008 0.783- 37 1.00 78 0.288 0.827 0.822- 38 1.01 79 0.772 0.508 0.783- 39 1.00 80 0.788 0.327 0.822- 40 1.01 81 0.122 0.487 0.790- 41 1.01 82 0.157 0.304 0.865- 42 0.97 83 0.622 0.987 0.790- 43 1.01 84 0.657 0.804 0.865- 44 0.97 85 0.254 0.605 0.768- 41 1.01 86 0.236 0.195 0.828- 42 1.00 87 0.754 0.105 0.768- 43 1.01 88 0.736 0.695 0.828- 44 1.00 89 0.365 0.551 0.908- 45 0.97 90 0.335 0.317 0.726- 46 0.98 91 0.865 0.051 0.908- 47 0.97 92 0.835 0.817 0.726- 48 0.98 93 0.042 0.960 0.914- 47 0.98 94 0.055 0.793 0.729- 48 0.99 95 0.542 0.460 0.914- 45 0.98 96 0.555 0.293 0.729- 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) 0.995222950 0.973809290 0.581123250 0.034983430 0.873477770 0.815635880 0.613845840 0.255680040 0.725955850 0.369018020 0.702227100 0.483833360 0.868164620 0.346833260 0.719496170 0.120390400 0.661438900 0.476326580 0.556353460 0.329492000 0.780135060 0.475731460 0.595824220 0.446025990 0.492726130 0.345903450 0.687891120 0.399701470 0.605134090 0.538434570 0.547281100 0.000412340 0.726504300 0.486722650 0.958261750 0.488190440 0.104625970 0.262089070 0.629661730 0.845419240 0.647091760 0.551086880 0.796024730 0.795328310 0.649051820 0.189753670 0.154924910 0.525784020 0.285385160 0.867232700 0.607746680 0.723702570 0.113559450 0.567075210 0.097739280 0.219731500 0.791897470 0.376053130 0.978274770 0.843127370 0.686787370 0.776858250 0.799155110 0.997568180 0.547839540 0.849248520 0.956584380 0.989808100 0.889546900 0.119641480 0.768989680 0.748084320 0.003674330 0.290911890 0.656083210 0.941801020 0.640599000 0.518947130 0.254339260 0.291307560 0.646216300 0.681324870 0.623818070 0.540573030 0.741727350 0.643906470 0.632934450 0.264787830 0.323984770 0.529201270 0.656916130 0.839282010 0.654015150 0.289937670 0.092338630 0.503805030 0.424467370 0.994360210 0.598742510 0.635476620 0.047728440 0.532889720 0.306032240 0.744949040 0.583071450 0.785113160 0.279663580 0.561062010 0.012357270 0.251846210 0.760697250 0.459129750 0.867429550 0.834780520 0.264711500 0.280089960 0.783139890 0.460938330 0.115423630 0.821861140 0.634317800 0.608692280 0.790058370 0.853302620 0.460926480 0.865088560 0.648491920 0.858851060 0.768177310 0.041714190 0.430814270 0.828105690 0.813621860 0.916157600 0.907623310 0.017271050 0.652049230 0.725665140 0.081581460 0.002072060 0.913703700 0.262460990 0.847499010 0.729096910 ion indices of the primitive-cell ions primitive index ion index 1 1 2 3 3 7 4 8 5 9 6 10 7 15 8 16 9 17 10 20 11 23 12 24 13 25 14 26 15 31 16 32 17 33 18 34 19 37 20 38 21 43 22 44 23 47 24 48 25 49 26 50 27 53 28 54 29 59 30 60 31 63 32 64 33 65 34 66 35 69 36 70 37 73 38 74 39 77 40 78 41 83 42 82 43 87 44 86 45 91 46 92 47 93 48 94 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.046229072 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.050502041 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.038461538 0.000000000 0.000000000 1.000000000 Length of vectors 0.046229072 0.050502041 0.038461538 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.046229 0.000000 0.000000 2.000000 0.000000 0.050502 0.000000 1.000000 0.046229 0.050502 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 96 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 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_0.02_D2_750_accurate_321_e5 POSCAR = M6_001_0.02_D2_750_accurate_321_e5 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 = 300 number of steps for IOM NBLOCK = 1; KBLOCK = 300 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) 0.98451612 0.98929317 0.58112325 0.48451612 0.48929317 0.58112325 0.95423060 0.91924717 0.81563588 0.45423060 0.41924717 0.81563588 0.43476294 0.82091710 0.72595585 0.53562256 0.16660454 0.48383336 0.93476294 0.32091710 0.72595585 0.03562256 0.66660454 0.48383336 0.10749894 0.23933432 0.71949617 0.89091465 0.77052425 0.47632658 0.60749894 0.73933432 0.71949617 0.39091465 0.27052425 0.47632658 0.44292273 0.88656927 0.78013506 0.53577784 0.06004638 0.44602599 0.94292273 0.38656927 0.78013506 0.03577784 0.56004638 0.44602599 0.41931479 0.92658866 0.68789112 0.50241778 0.10271631 0.53843457 0.91931479 0.42658866 0.68789112 0.00241778 0.60271631 0.53843457 0.27384672 0.72656562 0.72650430 0.72249220 0.23576955 0.48819044 0.77384672 0.22656562 0.72650430 0.22249220 0.73576955 0.48819044 0.18335752 0.07873155 0.62966173 0.74625550 0.90083626 0.55108688 0.68335752 0.57873155 0.62966173 0.24625550 0.40083626 0.55108688 0.29567652 0.49965179 0.64905182 0.67233929 0.48258562 0.52578402 0.79567652 0.99965179 0.64905182 0.17233929 0.98258562 0.52578402 0.07630893 0.79092377 0.60774668 0.91863101 0.19492844 0.56707521 0.57630893 0.29092377 0.60774668 0.41863101 0.69492844 0.56707521 0.15873539 0.06099611 0.79189747 0.17716395 0.80111082 0.84312737 0.65873539 0.56099611 0.79189747 0.67716395 0.30111082 0.84312737 0.23182281 0.54503544 0.79915511 0.27270386 0.27513568 0.84924852 0.73182281 0.04503544 0.79915511 0.77270386 0.77513568 0.84924852 0.47319624 0.51661186 0.88954690 0.44431558 0.32467410 0.74808432 0.97319624 0.01661186 0.88954690 0.94431558 0.82467410 0.74808432 0.14729311 0.14361878 0.65608321 0.79120001 0.84939899 0.51894713 0.64729311 0.64361878 0.65608321 0.29120001 0.34939899 0.51894713 0.27282341 0.01848415 0.64621630 0.65257147 0.97124660 0.54057303 0.77282341 0.51848415 0.64621630 0.15257147 0.47124660 0.54057303 0.19281691 0.45108956 0.63293445 0.79438630 0.52959847 0.52920127 0.69281691 0.95108956 0.63293445 0.29438630 0.02959847 0.52920127 0.24809907 0.59118294 0.65401515 0.69113815 0.40120048 0.50380503 0.74809907 0.09118294 0.65401515 0.19113815 0.90120048 0.50380503 0.20941379 0.78494642 0.59874251 0.84160253 0.20612591 0.53288972 0.70941379 0.28494642 0.59874251 0.34160253 0.70612591 0.53288972 0.02549064 0.71945840 0.58307145 0.03238837 0.24727521 0.56106201 0.52549064 0.21945840 0.58307145 0.53238837 0.74727521 0.56106201 0.13210174 0.11974447 0.76069725 0.16327965 0.70414990 0.83478052 0.63210174 0.61974447 0.76069725 0.66327965 0.20414990 0.83478052 0.27240073 0.00768923 0.78313989 0.28818098 0.82724265 0.82186114 0.77240073 0.50768923 0.78313989 0.78818098 0.32724265 0.82186114 0.12150504 0.48718724 0.79005837 0.15711455 0.30381193 0.86508856 0.62150504 0.98718724 0.79005837 0.65711455 0.80381193 0.86508856 0.25367149 0.60517957 0.76817731 0.23626423 0.19455004 0.82810569 0.75367149 0.10517957 0.76817731 0.73626423 0.69455004 0.82810569 0.36488973 0.55126787 0.90762331 0.33466014 0.31738909 0.72566514 0.86488973 0.05126787 0.90762331 0.83466014 0.81738909 0.72566514 0.04182676 0.96024530 0.91370370 0.05498000 0.79251901 0.72909691 0.54182676 0.46024530 0.91370370 0.55498000 0.29251901 0.72909691 position of ions in cartesian coordinates (Angst): 7.09882395 9.79458607 15.10920450 3.49358895 4.84429107 15.10920450 6.88045111 9.10108934 21.20653288 3.27521611 4.15079434 21.20653288 3.13484514 8.12756363 18.87485210 3.86209040 1.64948324 12.57966736 6.74008014 3.17726863 18.87485210 0.25685540 6.59977824 12.57966736 0.77511788 2.36955098 18.70690042 6.42391336 7.62864468 12.38449108 4.38035288 7.31984598 18.70690042 2.81867836 2.67834968 12.38449108 3.19368106 8.77755885 20.28351156 3.86321004 0.59449459 11.59667574 6.79891606 3.82726385 20.28351156 0.25797504 5.54478959 11.59667574 3.02345671 9.17377442 17.88516912 3.62266833 1.01695207 13.99929882 6.62869171 4.22347942 17.88516912 0.01743333 5.96724707 13.99929882 1.97456356 7.19342831 18.88911180 5.20950833 2.33425765 12.69295144 5.57979856 2.24313331 18.88911180 1.60427333 7.28455265 12.69295144 1.32209390 0.77948880 16.37120498 5.38085290 8.91881047 14.32825888 4.92732890 5.72978380 16.37120498 1.77561790 3.96851547 14.32825888 2.13196668 4.94684752 16.87534732 4.84788228 4.77788236 13.67038452 5.73720168 9.89714252 16.87534732 1.24264728 9.72817736 13.67038452 0.55022325 7.83061197 15.80141368 6.62376134 1.92990656 14.74395546 4.15545825 2.88031697 15.80141368 3.01852634 6.88020156 14.74395546 1.14455677 0.60389748 20.58933422 1.27743535 7.93146977 21.92131162 4.74979177 5.55419248 20.58933422 4.88267035 2.98117477 21.92131162 1.67155142 5.39617243 20.77803286 1.96632300 2.72400556 22.08046152 5.27678642 0.44587743 20.77803286 5.57155800 7.67430056 22.08046152 3.41196729 5.11476221 23.12821940 3.20372416 3.21446515 19.45019232 7.01720229 0.16446721 23.12821940 6.80895916 8.16476015 19.45019232 1.06205255 1.42191066 17.05816346 5.70492394 8.40955115 13.49262538 4.66728755 6.37220566 17.05816346 2.09968894 3.45925615 13.49262538 1.96718501 0.18300399 16.80162380 4.70534701 9.61591438 14.05489878 5.57242001 5.13329899 16.80162380 1.10011201 4.66561938 14.05489878 1.39030055 4.46605279 16.45629570 5.72789858 5.24333732 13.75923302 4.99553555 9.41634779 16.45629570 2.12266358 0.29304232 13.75923302 1.78891090 5.85305990 17.00439390 4.98343090 3.97212146 13.09893078 5.39414590 0.90276490 17.00439390 1.37819590 8.92241646 13.09893078 1.50997185 7.77143268 15.56730526 6.06834979 2.04076812 13.85513272 5.11520685 2.82113768 15.56730526 2.46311479 6.99106312 13.85513272 0.18379950 7.12306264 15.15985770 0.23353537 2.44817047 14.58761226 3.78903450 2.17276764 15.15985770 3.83877037 7.39846547 14.58761226 0.95251563 1.18554090 19.77812850 1.17732302 6.97149946 21.70429352 4.55775063 6.13583590 19.77812850 4.78255802 2.02120446 21.70429352 1.96413729 0.07612791 20.36163714 2.07792031 8.19019031 21.36838964 5.56937229 5.02642291 20.36163714 5.68315531 3.23989531 21.36838964 0.87610845 4.82344112 20.54151762 1.13286975 3.00791736 22.49230256 4.48134345 9.77373612 20.54151762 4.73810475 7.95821236 22.49230256 1.82909067 5.99163480 19.97261006 1.70357614 1.92616018 21.53074794 5.43432567 1.04133980 19.97261006 5.30881114 6.87645518 21.53074794 2.63102645 5.45787716 23.59820606 2.41305690 3.14233925 18.86729364 6.23626145 0.50758216 23.59820606 6.01829190 8.09263425 18.86729364 0.30159060 9.50699501 23.75629620 0.39643164 7.84640579 18.95651966 3.90682560 4.55670001 23.75629620 4.00166664 2.89611079 18.95651966 -------------------------------------------------------------------------------------------------------- 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 1201 (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) : 0.3182816E+04 (-0.1658213E+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 = 71999.33234119 -Hartree energ DENC = -88311.60149631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.20554705 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.02801018 eigenvalues EBANDS = -1053.45380770 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3182.81625257 eV energy without entropy = 3182.84426275 energy(sigma->0) = 3182.83025766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3255176E+04 (-0.3112057E+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 = 71999.33234119 -Hartree energ DENC = -88311.60149631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.20554705 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4308.65768332 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -72.35961287 eV energy without entropy = -72.35961287 energy(sigma->0) = -72.35961287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4738523E+03 (-0.4715110E+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 = 71999.33234119 -Hartree energ DENC = -88311.60149631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.20554705 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4782.50993493 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -546.21186449 eV energy without entropy = -546.21186449 energy(sigma->0) = -546.21186449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9890104E+01 (-0.9847198E+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 = 71999.33234119 -Hartree energ DENC = -88311.60149631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.20554705 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4792.40003885 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -556.10196841 eV energy without entropy = -556.10196841 energy(sigma->0) = -556.10196841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2213277E+00 (-0.2209681E+00) number of electron 320.0000003 magnetization augmentation part 29.5369443 magnetization Broyden mixing: rms(total) = 0.91348E+01 rms(broyden)= 0.91347E+01 rms(prec ) = 0.92554E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -88311.60149631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.20554705 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4792.62136656 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -556.32329612 eV energy without entropy = -556.32329612 energy(sigma->0) = -556.32329612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5460390E+02 (-0.2013730E+02) number of electron 320.0000003 magnetization augmentation part 24.4666487 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42601E+01 rms(prec ) = 0.42782E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 1.4619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -88980.15118993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1137.37898379 PAW double counting = 22335.82162419 -22200.24308995 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4100.38044729 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.71939951 eV energy without entropy = -501.71939951 energy(sigma->0) = -501.71939951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1175346E+01 (-0.1161726E+01) number of electron 320.0000003 magnetization augmentation part 24.1771307 magnetization Broyden mixing: rms(total) = 0.17494E+01 rms(broyden)= 0.17494E+01 rms(prec ) = 0.17636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6161 1.0240 2.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89132.25865236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1145.72126531 PAW double counting = 30239.51753553 -30102.45107373 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3956.92784754 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.54405310 eV energy without entropy = -500.54405310 energy(sigma->0) = -500.54405310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8414375E+00 (-0.1180646E+00) number of electron 320.0000003 magnetization augmentation part 24.3234704 magnetization Broyden mixing: rms(total) = 0.26521E+00 rms(broyden)= 0.26521E+00 rms(prec ) = 0.29012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 2.3594 1.0589 1.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89204.45169289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1149.07698416 PAW double counting = 34773.08229536 -34635.27659157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3887.98833036 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.70261562 eV energy without entropy = -499.70261562 energy(sigma->0) = -499.70261562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1787216E+00 (-0.4772943E-01) number of electron 320.0000003 magnetization augmentation part 24.3229504 magnetization Broyden mixing: rms(total) = 0.84590E-01 rms(broyden)= 0.84588E-01 rms(prec ) = 0.12128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 2.3856 0.9958 1.0515 1.5081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89233.65244701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.09876471 PAW double counting = 35006.18927571 -34868.66297607 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3859.35123102 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.52389400 eV energy without entropy = -499.52389400 energy(sigma->0) = -499.52389400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1357098E+00 (-0.8968824E-02) number of electron 320.0000003 magnetization augmentation part 24.2961715 magnetization Broyden mixing: rms(total) = 0.47091E-01 rms(broyden)= 0.47090E-01 rms(prec ) = 0.79832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 2.3319 2.0411 0.9771 1.1425 1.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89255.40512763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.58333233 PAW double counting = 34921.03863760 -34783.69735091 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3837.76239527 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.38818420 eV energy without entropy = -499.38818420 energy(sigma->0) = -499.38818420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3043941E-01 (-0.5646768E-02) number of electron 320.0000003 magnetization augmentation part 24.2243220 magnetization Broyden mixing: rms(total) = 0.10813E+00 rms(broyden)= 0.10813E+00 rms(prec ) = 0.12695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 2.2590 2.2590 0.9714 1.1709 1.1709 0.1480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89271.33985550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.65010018 PAW double counting = 34820.33624082 -34683.03382966 entropy T*S EENTRO = -0.02111054 eigenvalues EBANDS = -3821.80400978 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.35774480 eV energy without entropy = -499.33663425 energy(sigma->0) = -499.34718953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2021268E-01 (-0.4422872E-02) number of electron 320.0000003 magnetization augmentation part 24.2458338 magnetization Broyden mixing: rms(total) = 0.86981E-01 rms(broyden)= 0.86981E-01 rms(prec ) = 0.10435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 2.2661 2.2661 0.9686 1.1673 1.1673 0.3042 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89268.93118361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.49843976 PAW double counting = 34805.75230468 -34668.40587706 entropy T*S EENTRO = -0.02143024 eigenvalues EBANDS = -3824.08450533 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.33753211 eV energy without entropy = -499.31610187 energy(sigma->0) = -499.32681699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5185185E-02 (-0.1068509E-02) number of electron 320.0000003 magnetization augmentation part 24.3043650 magnetization Broyden mixing: rms(total) = 0.36083E-01 rms(broyden)= 0.36073E-01 rms(prec ) = 0.49094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 2.5602 2.5602 1.1748 1.1748 1.0640 1.0640 0.5289 0.5289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89266.35925770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.42598317 PAW double counting = 34783.80605121 -34646.46219011 entropy T*S EENTRO = -0.00789526 eigenvalues EBANDS = -3826.58975793 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.33234693 eV energy without entropy = -499.32445167 energy(sigma->0) = -499.32839930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2569793E-01 (-0.8085688E-03) number of electron 320.0000003 magnetization augmentation part 24.2401544 magnetization Broyden mixing: rms(total) = 0.73485E-01 rms(broyden)= 0.73481E-01 rms(prec ) = 0.96059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 2.5351 2.5351 2.2844 1.1231 1.1231 0.9891 0.9891 0.4420 0.4420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89273.61606773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.45531227 PAW double counting = 34763.41351568 -34626.07789131 entropy T*S EENTRO = -0.02105910 eigenvalues EBANDS = -3819.36657435 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.35804486 eV energy without entropy = -499.33698575 energy(sigma->0) = -499.34751531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2029374E-01 (-0.2482453E-02) number of electron 320.0000003 magnetization augmentation part 24.2851597 magnetization Broyden mixing: rms(total) = 0.24569E-01 rms(broyden)= 0.24564E-01 rms(prec ) = 0.28349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 2.7065 2.7065 2.3360 1.1180 1.1180 0.9940 0.9940 0.4429 0.4429 0.2585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89270.39700401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.36549864 PAW double counting = 34785.24817744 -34647.88739352 entropy T*S EENTRO = -0.01482102 eigenvalues EBANDS = -3822.50692833 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.33775111 eV energy without entropy = -499.32293010 energy(sigma->0) = -499.33034061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1944737E-02 (-0.6913897E-03) number of electron 320.0000003 magnetization augmentation part 24.3008265 magnetization Broyden mixing: rms(total) = 0.28005E-01 rms(broyden)= 0.28003E-01 rms(prec ) = 0.38771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 2.6640 2.6640 2.3288 1.0828 1.0828 1.1469 1.1469 0.9426 0.4417 0.4417 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89270.19998012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.34852507 PAW double counting = 34788.40253330 -34651.03836941 entropy T*S EENTRO = -0.00934631 eigenvalues EBANDS = -3822.69777805 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.33969585 eV energy without entropy = -499.33034954 energy(sigma->0) = -499.33502269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1059975E-03 (-0.8952010E-04) number of electron 320.0000003 magnetization augmentation part 24.2762007 magnetization Broyden mixing: rms(total) = 0.12220E-01 rms(broyden)= 0.12217E-01 rms(prec ) = 0.16626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 2.6232 2.6232 2.5062 1.1644 1.1644 1.3034 1.2213 0.9533 0.4447 0.4447 0.5079 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89272.57333598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.35823511 PAW double counting = 34785.63303349 -34648.27336944 entropy T*S EENTRO = -0.01777001 eigenvalues EBANDS = -3820.32110270 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.33958985 eV energy without entropy = -499.32181984 energy(sigma->0) = -499.33070485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3132829E-02 (-0.5580213E-04) number of electron 320.0000003 magnetization augmentation part 24.3000067 magnetization Broyden mixing: rms(total) = 0.27910E-01 rms(broyden)= 0.27908E-01 rms(prec ) = 0.37784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 3.3332 2.3675 2.3675 2.2706 1.1322 1.1322 1.1839 1.0073 0.7427 0.7427 0.4460 0.4460 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89272.52666987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.34946271 PAW double counting = 34794.54323872 -34657.17919608 entropy T*S EENTRO = -0.00958227 eigenvalues EBANDS = -3820.37469557 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34272268 eV energy without entropy = -499.33314041 energy(sigma->0) = -499.33793155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1070402E-02 (-0.7907315E-04) number of electron 320.0000003 magnetization augmentation part 24.2649325 magnetization Broyden mixing: rms(total) = 0.26100E-01 rms(broyden)= 0.26097E-01 rms(prec ) = 0.35773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 3.0139 3.0139 2.9395 2.2450 1.0953 1.0953 1.1569 1.1569 0.9230 0.9230 0.4451 0.4451 0.4864 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89275.69119556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.37260990 PAW double counting = 34792.51201311 -34655.15007474 entropy T*S EENTRO = -0.01989497 eigenvalues EBANDS = -3817.22197050 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34379308 eV energy without entropy = -499.32389812 energy(sigma->0) = -499.33384560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1258753E-03 (-0.6878664E-04) number of electron 320.0000003 magnetization augmentation part 24.2901654 magnetization Broyden mixing: rms(total) = 0.11752E-01 rms(broyden)= 0.11749E-01 rms(prec ) = 0.16316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 3.5648 2.6989 2.3671 2.3671 1.8016 1.1811 1.1811 1.1120 1.0043 0.9043 0.9043 0.4451 0.4451 0.4669 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89275.65430219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.34632220 PAW double counting = 34793.60610639 -34656.23470623 entropy T*S EENTRO = -0.01336213 eigenvalues EBANDS = -3817.24869669 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34391896 eV energy without entropy = -499.33055683 energy(sigma->0) = -499.33723790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1301239E-03 (-0.3569471E-04) number of electron 320.0000003 magnetization augmentation part 24.2843265 magnetization Broyden mixing: rms(total) = 0.44343E-02 rms(broyden)= 0.44342E-02 rms(prec ) = 0.58128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 4.9588 2.7087 2.7087 2.5670 1.5739 1.1921 1.1921 1.1446 1.0401 1.0401 0.9494 0.8175 0.4451 0.4451 0.4691 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89276.56866416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.34772740 PAW double counting = 34791.49589919 -34654.12490244 entropy T*S EENTRO = -0.01523417 eigenvalues EBANDS = -3816.33359459 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34404908 eV energy without entropy = -499.32881492 energy(sigma->0) = -499.33643200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3766650E-03 (-0.1468399E-04) number of electron 320.0000003 magnetization augmentation part 24.2816925 magnetization Broyden mixing: rms(total) = 0.12663E-02 rms(broyden)= 0.12656E-02 rms(prec ) = 0.15691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5147 5.9076 2.7330 2.7330 2.5317 1.5554 1.5554 1.1263 1.1263 1.1406 1.1406 0.9572 0.8142 0.8142 0.4451 0.4451 0.4702 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89277.61913221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.35153837 PAW double counting = 34792.93382488 -34655.56263822 entropy T*S EENTRO = -0.01601932 eigenvalues EBANDS = -3815.28671893 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34442575 eV energy without entropy = -499.32840643 energy(sigma->0) = -499.33641609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1674591E-03 (-0.1813880E-05) number of electron 320.0000003 magnetization augmentation part 24.2815157 magnetization Broyden mixing: rms(total) = 0.13378E-02 rms(broyden)= 0.13378E-02 rms(prec ) = 0.17569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 6.2659 2.7475 2.7033 2.7033 1.8793 1.8793 0.4451 0.4451 1.1243 1.1243 1.1047 1.1047 0.9427 0.9427 0.8490 0.8490 0.4698 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89277.95671960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.35065270 PAW double counting = 34792.49082818 -34655.12053527 entropy T*S EENTRO = -0.01611637 eigenvalues EBANDS = -3814.94742253 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34459321 eV energy without entropy = -499.32847683 energy(sigma->0) = -499.33653502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1616250E-03 (-0.9927421E-06) number of electron 320.0000003 magnetization augmentation part 24.2809474 magnetization Broyden mixing: rms(total) = 0.19302E-02 rms(broyden)= 0.19302E-02 rms(prec ) = 0.26788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6370 7.5033 3.1120 2.8393 2.8393 2.3596 1.4420 1.4420 0.4451 0.4451 1.1742 1.1742 1.0528 1.0528 0.9732 0.8418 0.8418 0.8398 0.4700 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89278.19250572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.35073044 PAW double counting = 34792.21273567 -34654.84355783 entropy T*S EENTRO = -0.01628274 eigenvalues EBANDS = -3814.71059432 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34475483 eV energy without entropy = -499.32847209 energy(sigma->0) = -499.33661346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9413848E-04 (-0.6356698E-06) number of electron 320.0000003 magnetization augmentation part 24.2812899 magnetization Broyden mixing: rms(total) = 0.13406E-02 rms(broyden)= 0.13406E-02 rms(prec ) = 0.18417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6521 7.9220 3.6251 2.5398 2.5398 2.2265 2.2265 1.2840 1.2840 0.4451 0.4451 1.1293 1.1293 0.9843 0.9843 0.9448 0.9448 0.8306 0.8306 0.4700 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89278.34242530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.35115538 PAW double counting = 34792.28058835 -34654.91179150 entropy T*S EENTRO = -0.01616723 eigenvalues EBANDS = -3814.56092835 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34484897 eV energy without entropy = -499.32868175 energy(sigma->0) = -499.33676536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4374900E-04 (-0.2748371E-06) number of electron 320.0000003 magnetization augmentation part 24.2822570 magnetization Broyden mixing: rms(total) = 0.26716E-03 rms(broyden)= 0.26675E-03 rms(prec ) = 0.34548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7266 8.4589 4.2451 2.7612 2.7612 2.4778 2.2650 1.4070 1.4070 0.4451 0.4451 1.1315 1.1315 0.9842 0.9842 1.0555 0.9927 0.8804 0.8804 0.8206 0.4700 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89278.35400179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.35071598 PAW double counting = 34792.22365332 -34654.85477634 entropy T*S EENTRO = -0.01587453 eigenvalues EBANDS = -3814.54932904 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34489272 eV energy without entropy = -499.32901819 energy(sigma->0) = -499.33695546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3715592E-04 (-0.2640177E-06) number of electron 320.0000003 magnetization augmentation part 24.2831679 magnetization Broyden mixing: rms(total) = 0.15740E-02 rms(broyden)= 0.15740E-02 rms(prec ) = 0.21470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7216 8.5438 4.3681 2.7091 2.7091 2.7038 2.3194 1.5565 1.3367 1.3367 0.4451 0.4451 1.0248 1.0248 1.1617 1.1617 0.8690 0.8690 0.9199 0.8227 0.8227 0.4700 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89278.34574245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.34998801 PAW double counting = 34792.28956160 -34654.92054152 entropy T*S EENTRO = -0.01560740 eigenvalues EBANDS = -3814.55730779 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34492988 eV energy without entropy = -499.32932247 energy(sigma->0) = -499.33712617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5442038E-05 (-0.9918434E-07) number of electron 320.0000003 magnetization augmentation part 24.2831679 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71999.33234119 -Hartree energ DENC = -89278.38994569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.35035335 PAW double counting = 34792.27327301 -34654.90417794 entropy T*S EENTRO = -0.01586752 eigenvalues EBANDS = -3814.51329021 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.34493532 eV energy without entropy = -499.32906780 energy(sigma->0) = -499.33700156 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5606 2 -41.5606 3 -44.5286 4 -44.5286 5 -99.8508 6 -96.0130 7 -99.8508 8 -96.0130 9 -79.6019 10 -75.7086 11 -79.6019 12 -75.7086 13 -79.8474 14 -75.3246 15 -79.8474 16 -75.3247 17 -79.1873 18 -76.1452 19 -79.1873 20 -76.1452 21 -79.5576 22 -75.9576 23 -79.5576 24 -75.9577 25 -78.3598 26 -77.0725 27 -78.3598 28 -77.0725 29 -78.7175 30 -76.5153 31 -78.7175 32 -76.5153 33 -77.4747 34 -77.4027 35 -77.4747 36 -77.4027 37 -80.5695 38 -80.5842 39 -80.5695 40 -80.5842 41 -80.4830 42 -80.8113 43 -80.4830 44 -80.8113 45 -81.7366 46 -79.8341 47 -81.7366 48 -79.8341 49 -42.2938 50 -39.6271 51 -42.2938 52 -39.6271 53 -42.0930 54 -40.1523 55 -42.0930 56 -40.1523 57 -42.4303 58 -39.7684 59 -42.4303 60 -39.7684 61 -42.4938 62 -39.7224 63 -42.4938 64 -39.7224 65 -41.1579 66 -39.6203 67 -41.1579 68 -39.6203 69 -40.2356 70 -41.1591 71 -40.2356 72 -41.1592 73 -43.3794 74 -44.1405 75 -43.3794 76 -44.1405 77 -43.8333 78 -43.7523 79 -43.8333 80 -43.7523 81 -43.5444 82 -44.9140 83 -43.5444 84 -44.9140 85 -43.4271 86 -43.8048 87 -43.4271 88 -43.8048 89 -45.5809 90 -43.2281 91 -45.5809 92 -43.2281 93 -45.4663 94 -43.0988 95 -45.4663 96 -43.0988 E-fermi : -1.8400 XC(G=0): -4.3303 alpha+bet : -3.1374 Fermi energy: -1.8400047302 k-point 1 : 0.0000 0.0000 0.0000 band No. 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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: 1289256 Edisp (eV): -5.20850 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 78519.78737 78655.81109-85176.33402 -294.10201 564.61249 102.69459 Hartree 83321.18829 83566.69339-77609.26545 -113.41093 259.50470 80.48196 E(xc) -1469.84313 -1470.43782 -1472.64881 -1.00134 1.60270 0.15656 Local ************************158450.56159 362.13478 -746.98707 -184.15772 n-local -844.21124 -838.22082 -852.23707 -2.19221 2.36439 0.87186 augment 206.20775 211.60552 218.06974 2.90192 -5.13663 0.18475 Kinetic 6055.68279 6119.55996 6231.50477 45.45056 -75.99497 0.44896 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70096 -6.75051 -5.78582 0.04766 0.15976 -0.03301 ------------------------------------------------------------------------------------- Total 2.62207 -3.03392 -3.39641 -0.17158 0.12537 0.64794 in kB 2.26337 -2.61888 -2.93179 -0.14811 0.10822 0.55930 external pressure = -1.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 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----------------------------------------------------------------------------------- 7.09882 9.79459 15.10920 0.023892 -0.020933 0.007741 3.49359 4.84429 15.10920 0.023892 -0.020933 0.007741 6.88045 9.10109 21.20653 -0.021446 -0.006364 0.009924 3.27522 4.15079 21.20653 -0.021446 -0.006364 0.009924 3.13485 8.12756 18.87485 0.011754 -0.011612 -0.023986 3.86209 1.64948 12.57967 0.018570 -0.005643 0.021018 6.74008 3.17727 18.87485 0.011754 -0.011612 -0.023986 0.25686 6.59978 12.57967 0.018570 -0.005643 0.021018 0.77512 2.36955 18.70690 -0.006111 0.037882 0.029554 6.42391 7.62864 12.38449 -0.008189 -0.011667 -0.004379 4.38035 7.31985 18.70690 -0.006111 0.037882 0.029554 2.81868 2.67835 12.38449 -0.008189 -0.011667 -0.004379 3.19368 8.77756 20.28351 0.038929 -0.008036 -0.011686 3.86321 0.59449 11.59668 -0.013623 0.011740 0.023552 6.79892 3.82726 20.28351 0.038929 -0.008036 -0.011686 0.25798 5.54479 11.59668 -0.013623 0.011740 0.023552 3.02346 9.17377 17.88517 0.057902 0.024763 -0.004854 3.62267 1.01695 13.99930 0.000324 -0.001219 -0.001952 6.62869 4.22348 17.88517 0.057902 0.024763 -0.004854 0.01743 5.96725 13.99930 0.000324 -0.001219 -0.001952 1.97456 7.19343 18.88911 -0.058623 -0.044649 -0.012510 5.20951 2.33426 12.69295 0.008749 0.007496 -0.001254 5.57980 2.24313 18.88911 -0.058623 -0.044649 -0.012510 1.60427 7.28455 12.69295 0.008749 0.007496 -0.001254 1.32209 0.77949 16.37120 -0.021010 0.021957 0.007493 5.38085 8.91881 14.32826 0.007651 0.024837 0.012008 4.92733 5.72978 16.37120 -0.021010 0.021957 0.007493 1.77562 3.96852 14.32826 0.007651 0.024837 0.012008 2.13197 4.94685 16.87535 -0.014824 0.004394 -0.002080 4.84788 4.77788 13.67038 -0.021838 0.008598 0.020969 5.73720 9.89714 16.87535 -0.014824 0.004394 -0.002080 1.24265 9.72818 13.67038 -0.021838 0.008598 0.020969 0.55022 7.83061 15.80141 0.004395 -0.004152 0.015982 6.62376 1.92991 14.74396 -0.037414 -0.012796 -0.047124 4.15546 2.88032 15.80141 0.004395 -0.004152 0.015982 3.01853 6.88020 14.74396 -0.037414 -0.012796 -0.047124 1.14456 0.60390 20.58933 0.005930 0.008270 -0.033454 1.27744 7.93147 21.92131 0.013250 0.005463 -0.003013 4.74979 5.55419 20.58933 0.005930 0.008270 -0.033454 4.88267 2.98117 21.92131 0.013250 0.005463 -0.003013 1.67155 5.39617 20.77803 0.002693 0.008453 -0.025241 1.96632 2.72401 22.08046 0.017137 0.019288 0.020345 5.27679 0.44588 20.77803 0.002693 0.008453 -0.025241 5.57156 7.67430 22.08046 0.017137 0.019288 0.020345 3.41197 5.11476 23.12822 -0.033599 -0.013982 0.009248 3.20372 3.21447 19.45019 0.003524 -0.027751 -0.057221 7.01720 0.16447 23.12822 -0.033599 -0.013982 0.009248 6.80896 8.16476 19.45019 0.003524 -0.027751 -0.057221 1.06205 1.42191 17.05816 -0.021451 -0.023144 -0.010243 5.70492 8.40955 13.49263 0.005208 -0.028692 -0.021895 4.66729 6.37221 17.05816 -0.021451 -0.023144 -0.010243 2.09969 3.45926 13.49263 0.005208 -0.028692 -0.021895 1.96719 0.18300 16.80162 0.004426 -0.010552 0.010768 4.70535 9.61591 14.05490 -0.005599 -0.005721 -0.005354 5.57242 5.13330 16.80162 0.004426 -0.010552 0.010768 1.10011 4.66562 14.05490 -0.005599 -0.005721 -0.005354 1.39030 4.46605 16.45630 -0.008186 -0.011145 -0.010977 5.72790 5.24334 13.75923 -0.005073 -0.013258 0.020776 4.99554 9.41635 16.45630 -0.008186 -0.011145 -0.010977 2.12266 0.29304 13.75923 -0.005073 -0.013258 0.020776 1.78891 5.85306 17.00439 -0.023691 0.011621 -0.028758 4.98343 3.97212 13.09893 0.008456 0.006400 0.002112 5.39415 0.90276 17.00439 -0.023691 0.011621 -0.028758 1.37820 8.92242 13.09893 0.008456 0.006400 0.002112 1.50997 7.77143 15.56731 -0.024282 0.016371 -0.012844 6.06835 2.04077 13.85513 0.005474 0.002942 0.017323 5.11521 2.82114 15.56731 -0.024282 0.016371 -0.012844 2.46311 6.99106 13.85513 0.005474 0.002942 0.017323 0.18380 7.12306 15.15986 -0.008213 -0.014543 0.007495 0.23354 2.44817 14.58761 0.015031 0.015685 -0.003307 3.78903 2.17277 15.15986 -0.008213 -0.014543 0.007495 3.83877 7.39847 14.58761 0.015031 0.015685 -0.003307 0.95252 1.18554 19.77813 0.031150 0.020473 -0.001709 1.17732 6.97150 21.70429 0.013143 0.004448 -0.015383 4.55775 6.13584 19.77813 0.031150 0.020473 -0.001709 4.78256 2.02120 21.70429 0.013143 0.004448 -0.015383 1.96414 0.07613 20.36164 0.014791 0.009465 -0.041919 2.07792 8.19019 21.36839 -0.006133 -0.017326 0.034673 5.56937 5.02642 20.36164 0.014791 0.009465 -0.041919 5.68316 3.23990 21.36839 -0.006133 -0.017326 0.034673 0.87611 4.82344 20.54152 -0.034904 -0.020131 0.008639 1.13287 3.00792 22.49230 0.017613 0.023053 -0.011298 4.48134 9.77374 20.54152 -0.034904 -0.020131 0.008639 4.73810 7.95821 22.49230 0.017613 0.023053 -0.011298 1.82909 5.99163 19.97261 -0.010498 0.024002 0.043979 1.70358 1.92616 21.53075 0.005842 -0.023303 0.000086 5.43433 1.04134 19.97261 -0.010498 0.024002 0.043979 5.30881 6.87646 21.53075 0.005842 -0.023303 0.000086 2.63103 5.45788 23.59821 0.030271 -0.004775 0.005395 2.41306 3.14234 18.86729 -0.008649 -0.002904 0.030915 6.23626 0.50758 23.59821 0.030271 -0.004775 0.005395 6.01829 8.09263 18.86729 -0.008649 -0.002904 0.030915 0.30159 9.50700 23.75630 -0.022054 -0.003613 0.005370 0.39643 7.84641 18.95652 0.049308 0.030311 0.027077 3.90683 4.55670 23.75630 -0.022054 -0.003613 0.005370 4.00167 2.89611 18.95652 0.049308 0.030311 0.027077 ----------------------------------------------------------------------------------- total drift: -0.003009 0.002088 -0.006204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5534396662 eV energy without entropy= -504.5375721436 energy(sigma->0) = -504.54550590 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1668282E-03 (-0.8531938E-01) number of electron 320.0000000 magnetization augmentation part 24.2854622 magnetization free energy = -0.499344763047E+03 energy without entropy= -0.499329397977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1944304E-02 (-0.2126654E-02) number of electron 320.0000000 magnetization augmentation part 24.2735436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 0.9763 free energy = -0.499346707351E+03 energy without entropy= -0.499328424515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3329378E-02 (-0.3026042E-03) number of electron 320.0000000 magnetization augmentation part 24.3109530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7048 1.1583 0.2514 free energy = -0.499350036729E+03 energy without entropy= -0.499343891375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3923348E-02 (-0.1596171E-03) number of electron 320.0000000 magnetization augmentation part 24.2833674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 1.8734 0.9744 0.2462 free energy = -0.499346113380E+03 energy without entropy= -0.499330305478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2336912E-04 (-0.5932921E-04) number of electron 320.0000000 magnetization augmentation part 24.2813139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 1.9715 0.2494 0.6955 0.9707 free energy = -0.499346136749E+03 energy without entropy= -0.499329666113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7073864E-05 (-0.4810247E-04) number of electron 320.0000000 magnetization augmentation part 24.2828091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 2.0392 0.9055 0.9055 0.2500 0.2186 free energy = -0.499346143823E+03 energy without entropy= -0.499330079047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2542973E-04 (-0.2353016E-04) number of electron 320.0000000 magnetization augmentation part 24.2832858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 2.3062 1.1367 1.1367 0.7614 0.2490 0.2026 free energy = -0.499346118394E+03 energy without entropy= -0.499330189385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7856943E-07 (-0.8797740E-06) number of electron 320.0000000 magnetization augmentation part 24.2832858 magnetization free energy = -0.499346118472E+03 energy without entropy= -0.499330120700E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5574 2 -41.5574 3 -44.5343 4 -44.5343 5 -99.8522 6 -96.0116 7 -99.8522 8 -96.0114 9 -79.6130 10 -75.7022 11 -79.6130 12 -75.7021 13 -79.8409 14 -75.3234 15 -79.8409 16 -75.3235 17 -79.1910 18 -76.1513 19 -79.1910 20 -76.1513 21 -79.5481 22 -75.9554 23 -79.5481 24 -75.9556 25 -78.3668 26 -77.0655 27 -78.3668 28 -77.0655 29 -78.7085 30 -76.5197 31 -78.7085 32 -76.5197 33 -77.4773 34 -77.4035 35 -77.4774 36 -77.4035 37 -80.5757 38 -80.5916 39 -80.5757 40 -80.5916 41 -80.4766 42 -80.8136 43 -80.4766 44 -80.8136 45 -81.7417 46 -79.8265 47 -81.7417 48 -79.8265 49 -42.3254 50 -39.5964 51 -42.3254 52 -39.5964 53 -42.0771 54 -40.1530 55 -42.0771 56 -40.1530 57 -42.4191 58 -39.7712 59 -42.4191 60 -39.7712 61 -42.4817 62 -39.7171 63 -42.4817 64 -39.7171 65 -41.1731 66 -39.6493 67 -41.1731 68 -39.6492 69 -40.2317 70 -41.1317 71 -40.2317 72 -41.1316 73 -43.3959 74 -44.1432 75 -43.3959 76 -44.1432 77 -43.8308 78 -43.7781 79 -43.8308 80 -43.7781 81 -43.5189 82 -44.9237 83 -43.5189 84 -44.9237 85 -43.4416 86 -43.7844 87 -43.4416 88 -43.7844 89 -45.6143 90 -43.2486 91 -45.6143 92 -43.2486 93 -45.4720 94 -43.0999 95 -45.4720 96 -43.0999 E-fermi : -1.8380 XC(G=0): -4.3328 alpha+bet : -3.1374 Fermi energy: -1.8379612185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2826 2.00000 2 -28.2658 2.00000 3 -26.4233 2.00000 4 -26.4165 2.00000 5 -25.6087 2.00000 6 -25.5626 2.00000 7 -25.3756 2.00000 8 -25.3443 2.00000 9 -25.2199 2.00000 10 -25.0538 2.00000 11 -24.9368 2.00000 12 -24.9235 2.00000 13 -24.4983 2.00000 14 -24.4907 2.00000 15 -24.4298 2.00000 16 -24.4099 2.00000 17 -24.1428 2.00000 18 -24.1369 2.00000 19 -24.1006 2.00000 20 -24.0887 2.00000 21 -23.9376 2.00000 22 -23.8273 2.00000 23 -23.4445 2.00000 24 -23.4314 2.00000 25 -23.1236 2.00000 26 -23.1085 2.00000 27 -22.1877 2.00000 28 -22.1794 2.00000 29 -21.8403 2.00000 30 -21.8385 2.00000 31 -21.5904 2.00000 32 -21.5059 2.00000 33 -21.2065 2.00000 34 -21.1132 2.00000 35 -20.3380 2.00000 36 -20.3087 2.00000 37 -20.2749 2.00000 38 -20.2382 2.00000 39 -20.1221 2.00000 40 -20.0299 2.00000 41 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0.004 -0.011 0.041 -0.006 0.017 -0.001 -0.010 -0.010 0.003 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289264 Edisp (eV): -5.20880 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 78532.53529 78662.11242-85187.09594 -294.70363 561.86854 104.10122 Hartree 83330.99010 83574.32209-77618.91066 -112.89832 258.62950 81.76722 E(xc) -1469.84382 -1470.44825 -1472.67268 -1.00034 1.59982 0.16103 Local ************************158470.74766 361.93935 -743.87902 -186.92053 n-local -844.28852 -838.25754 -852.35237 -2.17609 2.41008 0.89594 augment 206.15764 211.61149 218.11024 2.87863 -5.11019 0.17683 Kinetic 6054.95830 6119.59213 6232.26427 45.11980 -75.62988 0.32300 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69990 -6.75404 -5.78716 0.04705 0.16138 -0.03470 ------------------------------------------------------------------------------------- Total 2.58201 -3.41901 -2.95799 -0.79356 0.05024 0.47001 in kB 2.22880 -2.95130 -2.55334 -0.68500 0.04337 0.40571 external pressure = -1.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.157E-04 -.138E-04 0.389E+02 0.210E+01 -.296E+01 -.455E+02 -.268E+01 -.182E+01 0.655E+01 0.546E+00 0.471E+01 0.109E-04 -.252E-03 -.109E-02 -.449E+02 0.433E+02 -.238E+03 0.493E+02 -.481E+02 0.243E+03 -.445E+01 0.482E+01 -.520E+01 0.145E-04 -.474E-04 0.971E-04 -.326E+02 0.203E+02 -.118E+02 0.390E+02 -.228E+02 0.796E+01 -.631E+01 0.247E+01 0.380E+01 -.374E-03 0.788E-04 -.108E-02 -.449E+02 0.433E+02 -.238E+03 0.493E+02 -.481E+02 0.243E+03 -.445E+01 0.482E+01 -.520E+01 0.144E-04 -.472E-04 0.971E-04 -.326E+02 0.203E+02 -.118E+02 0.390E+02 -.228E+02 0.796E+01 -.631E+01 0.247E+01 0.380E+01 -.374E-03 0.805E-04 -.108E-02 ----------------------------------------------------------------------------------------------- 0.168E+02 0.517E+02 0.899E+02 -.270E-12 -.778E-12 0.357E-11 -.168E+02 -.517E+02 -.896E+02 0.127E-02 0.185E-01 -.290E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09998 9.79358 15.10958 -0.002055 -0.014078 0.013282 3.49474 4.84328 15.10958 -0.002055 -0.014078 0.013282 6.87942 9.10078 21.20701 -0.016047 -0.008295 -0.016153 3.27418 4.15049 21.20701 -0.016047 -0.008295 -0.016153 3.13541 8.12700 18.87369 -0.116339 -0.010334 0.015102 3.86299 1.64921 12.58068 -0.013756 0.048489 0.004360 6.74065 3.17671 18.87369 -0.116339 -0.010334 0.015102 0.25775 6.59951 12.58068 -0.013756 0.048489 0.004360 0.77482 2.37138 18.70833 0.041298 -0.023712 -0.000883 6.42352 7.62808 12.38428 0.003034 -0.013250 0.014390 4.38006 7.32167 18.70833 0.041298 -0.023712 -0.000883 2.81828 2.67779 12.38428 0.003034 -0.013250 0.014390 3.19556 8.77717 20.28295 0.009345 -0.009460 -0.016984 3.86255 0.59506 11.59781 -0.003246 -0.023312 -0.004561 6.80079 3.82688 20.28295 0.009345 -0.009460 -0.016984 0.25732 5.54536 11.59781 -0.003246 -0.023312 -0.004561 3.02625 9.17497 17.88493 0.030351 -0.003446 -0.000527 3.62268 1.01689 13.99920 0.000944 -0.001448 0.024552 6.63149 4.22467 17.88493 0.030351 -0.003446 -0.000527 0.01745 5.96719 13.99920 0.000944 -0.001448 0.024552 1.97174 7.19127 18.88851 0.073018 0.070061 -0.024654 5.20993 2.33462 12.69289 -0.012192 0.007864 -0.011374 5.57697 2.24098 18.88851 0.073018 0.070061 -0.024654 1.60470 7.28491 12.69289 -0.012192 0.007864 -0.011374 1.32108 0.78055 16.37157 0.059932 -0.092210 -0.022458 5.38122 8.92001 14.32884 0.027864 -0.027042 -0.042570 4.92632 5.73084 16.37157 0.059932 -0.092210 -0.022458 1.77599 3.96971 14.32884 0.027864 -0.027042 -0.042570 2.13125 4.94706 16.87525 -0.025421 0.010168 -0.006292 4.84683 4.77830 13.67140 0.014570 -0.016189 -0.008873 5.73649 9.89735 16.87525 -0.025421 0.010168 -0.006292 1.24159 9.72859 13.67140 0.014570 -0.016189 -0.008873 0.55044 7.83041 15.80218 -0.047609 -0.017953 0.006720 6.62196 1.92929 14.74168 0.109526 0.035375 0.023612 4.15567 2.88012 15.80218 -0.047609 -0.017953 0.006720 3.01672 6.87958 14.74168 0.109526 0.035375 0.023612 1.14484 0.60430 20.58772 0.029989 -0.016699 -0.002700 1.27807 7.93173 21.92117 -0.040353 -0.019240 0.028432 4.75008 5.55459 20.58772 0.029989 -0.016699 -0.002700 4.88331 2.98144 21.92117 -0.040353 -0.019240 0.028432 1.67168 5.39658 20.77682 -0.048305 -0.071492 0.050736 1.96715 2.72494 22.08144 0.019367 -0.063260 -0.040474 5.27692 0.44629 20.77682 -0.048305 -0.071492 0.050736 5.57238 7.67523 22.08144 0.019367 -0.063260 -0.040474 3.41035 5.11409 23.12867 0.059708 -0.053230 -0.046579 3.20389 3.21313 19.44743 0.027594 0.023865 0.086869 7.01558 0.16379 23.12867 0.059708 -0.053230 -0.046579 6.80913 8.16342 19.44743 0.027594 0.023865 0.086869 1.06102 1.42079 17.05767 -0.044191 0.037883 0.055373 5.70518 8.40817 13.49157 -0.004419 -0.000063 0.024069 4.66625 6.37109 17.05767 -0.044191 0.037883 0.055373 2.09994 3.45787 13.49157 -0.004419 -0.000063 0.024069 1.96740 0.18249 16.80214 -0.047598 0.040409 -0.021591 4.70508 9.61564 14.05464 -0.005165 0.001398 -0.003668 5.57263 5.13279 16.80214 -0.047598 0.040409 -0.021591 1.09984 4.66534 14.05464 -0.005165 0.001398 -0.003668 1.38991 4.46552 16.45577 0.004947 -0.002060 -0.006899 5.72765 5.24270 13.76024 -0.015329 -0.009099 0.020963 4.99514 9.41581 16.45577 0.004947 -0.002060 -0.006899 2.12242 0.29240 13.76024 -0.015329 -0.009099 0.020963 1.78777 5.85362 17.00301 -0.020391 -0.002107 -0.029247 4.98384 3.97243 13.09903 -0.004373 0.024478 0.018381 5.39300 0.90333 17.00301 -0.020391 -0.002107 -0.029247 1.37860 8.92273 13.09903 -0.004373 0.024478 0.018381 1.50880 7.77222 15.56669 0.019435 0.010346 -0.020716 6.06861 2.04091 13.85597 -0.020424 0.007865 -0.041333 5.11404 2.82193 15.56669 0.019435 0.010346 -0.020716 2.46338 6.99121 13.85597 -0.020424 0.007865 -0.041333 0.18340 7.12236 15.16022 0.001271 0.001629 0.022074 0.23426 2.44893 14.58745 -0.079677 -0.041573 0.007211 3.78864 2.17207 15.16022 0.001271 0.001629 0.022074 3.83950 7.39922 14.58745 -0.079677 -0.041573 0.007211 0.95402 1.18653 19.77805 0.018076 0.033823 -0.024409 1.17796 6.97171 21.70355 0.010280 0.006897 -0.010764 4.55925 6.13682 19.77805 0.018076 0.033823 -0.024409 4.78319 2.02142 21.70355 0.010280 0.006897 -0.010764 1.96485 0.07658 20.35961 0.004903 0.010524 -0.033555 2.07762 8.18935 21.37006 0.045411 0.007347 -0.002358 5.57009 5.02688 20.35961 0.004903 0.010524 -0.033555 5.68286 3.23906 21.37006 0.045411 0.007347 -0.002358 0.87442 4.82247 20.54193 0.009180 0.014096 0.005712 1.13372 3.00903 22.49176 -0.010085 0.033275 0.002659 4.47966 9.77276 20.54193 0.009180 0.014096 0.005712 4.73895 7.95932 22.49176 -0.010085 0.033275 0.002659 1.82858 5.99279 19.97473 -0.005759 0.056700 -0.027944 1.70386 1.92504 21.53075 0.026140 0.039364 0.041758 5.43382 1.04250 19.97473 -0.005759 0.056700 -0.027944 5.30909 6.87533 21.53075 0.026140 0.039364 0.041758 2.63249 5.45765 23.59847 -0.065735 0.038794 0.058403 2.41264 3.14220 18.86879 -0.051355 -0.016148 -0.041221 6.23772 0.50735 23.59847 -0.065735 0.038794 0.058403 6.01787 8.09249 18.86879 -0.051355 -0.016148 -0.041221 0.30053 9.50682 23.75656 -0.016269 -0.007267 0.006870 0.39881 7.84787 18.95783 0.069909 0.002315 -0.022742 3.90576 4.55653 23.75656 -0.016269 -0.007267 0.006870 4.00405 2.89757 18.95783 0.069909 0.002315 -0.022742 ----------------------------------------------------------------------------------- total drift: -0.004333 0.000017 -0.000787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5549188692 eV energy without entropy= -504.5389210968 energy(sigma->0) = -504.54691998 d Force = 0.1464160E-02[-0.281E-02, 0.574E-02] d Energy = 0.1479203E-02-0.150E-04 d Force =-0.8287328E+01[-0.830E+01,-0.827E+01] d Ewald =-0.8287338E+01 0.986E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.001479 1 .order -0.001464 -0.005738 0.002809 (g-gl).g = 0.574E-02 g.g = 0.574E-02 gl.gl = 0.000E+00 g(Force) = 0.574E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.67130 (harmonic = 0.67130) maximal distance =0.00187519 next E = -504.555366 (d E = -0.00193) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4116572E-03 (-0.9192353E-02) number of electron 320.0000001 magnetization augmentation part 24.2825417 magnetization free energy = -0.499346530051E+03 energy without entropy= -0.499330501278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1804726E-03 (-0.2244893E-03) number of electron 320.0000001 magnetization augmentation part 24.2844525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 1.0852 free energy = -0.499346710523E+03 energy without entropy= -0.499331192530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1481384E-03 (-0.1782725E-04) number of electron 320.0000001 magnetization augmentation part 24.2756396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 1.1544 0.2510 free energy = -0.499346858662E+03 energy without entropy= -0.499329121384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1754534E-03 (-0.1201976E-04) number of electron 320.0000001 magnetization augmentation part 24.2844836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9783 1.7703 0.9763 0.1884 free energy = -0.499346683208E+03 energy without entropy= -0.499331175187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9096413E-05 (-0.3187831E-05) number of electron 320.0000001 magnetization augmentation part 24.2844836 magnetization free energy = -0.499346674112E+03 energy without entropy= -0.499330726320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5585 2 -41.5585 3 -44.5323 4 -44.5323 5 -99.8510 6 -96.0125 7 -99.8510 8 -96.0123 9 -79.6090 10 -75.7044 11 -79.6090 12 -75.7046 13 -79.8424 14 -75.3242 15 -79.8424 16 -75.3239 17 -79.1896 18 -76.1493 19 -79.1896 20 -76.1493 21 -79.5509 22 -75.9568 23 -79.5509 24 -75.9566 25 -78.3648 26 -77.0675 27 -78.3648 28 -77.0675 29 -78.7107 30 -76.5186 31 -78.7107 32 -76.5186 33 -77.4766 34 -77.4032 35 -77.4766 36 -77.4032 37 -80.5733 38 -80.5892 39 -80.5733 40 -80.5892 41 -80.4781 42 -80.8129 43 -80.4781 44 -80.8129 45 -81.7402 46 -79.8283 47 -81.7402 48 -79.8283 49 -42.3157 50 -39.6060 51 -42.3157 52 -39.6061 53 -42.0826 54 -40.1528 55 -42.0826 56 -40.1528 57 -42.4221 58 -39.7705 59 -42.4221 60 -39.7705 61 -42.4848 62 -39.7191 63 -42.4849 64 -39.7191 65 -41.1682 66 -39.6404 67 -41.1682 68 -39.6404 69 -40.2329 70 -41.1405 71 -40.2329 72 -41.1404 73 -43.3908 74 -44.1423 75 -43.3908 76 -44.1423 77 -43.8317 78 -43.7698 79 -43.8317 80 -43.7698 81 -43.5266 82 -44.9207 83 -43.5266 84 -44.9207 85 -43.4365 86 -43.7910 87 -43.4365 88 -43.7910 89 -45.6036 90 -43.2412 91 -45.6036 92 -43.2412 93 -45.4702 94 -43.0990 95 -45.4702 96 -43.0990 E-fermi : -1.8388 XC(G=0): -4.3270 alpha+bet : -3.1374 Fermi energy: -1.8388214874 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2849 2.00000 2 -28.2682 2.00000 3 -26.4180 2.00000 4 -26.4111 2.00000 5 -25.6086 2.00000 6 -25.5630 2.00000 7 -25.3722 2.00000 8 -25.3420 2.00000 9 -25.2199 2.00000 10 -25.0523 2.00000 11 -24.9361 2.00000 12 -24.9223 2.00000 13 -24.4973 2.00000 14 -24.4900 2.00000 15 -24.4294 2.00000 16 -24.4095 2.00000 17 -24.1421 2.00000 18 -24.1321 2.00000 19 -24.1053 2.00000 20 -24.0888 2.00000 21 -23.9410 2.00000 22 -23.8312 2.00000 23 -23.4474 2.00000 24 -23.4344 2.00000 25 -23.1217 2.00000 26 -23.1064 2.00000 27 -22.1865 2.00000 28 -22.1781 2.00000 29 -21.8400 2.00000 30 -21.8382 2.00000 31 -21.5943 2.00000 32 -21.5099 2.00000 33 -21.2063 2.00000 34 -21.1129 2.00000 35 -20.3392 2.00000 36 -20.3088 2.00000 37 -20.2762 2.00000 38 -20.2403 2.00000 39 -20.1195 2.00000 40 -20.0276 2.00000 41 -14.6224 2.00000 42 -14.3041 2.00000 43 -14.2856 2.00000 44 -14.1965 2.00000 45 -13.6362 2.00000 46 -13.4724 2.00000 47 -13.2714 2.00000 48 -13.2027 2.00000 49 -13.1403 2.00000 50 -12.8317 2.00000 51 -12.7728 2.00000 52 -12.6551 2.00000 53 -12.5514 2.00000 54 -12.5243 2.00000 55 -11.8695 2.00000 56 -11.7005 2.00000 57 -11.5752 2.00000 58 -11.4548 2.00000 59 -11.3746 2.00000 60 -11.3380 2.00000 61 -11.2789 2.00000 62 -11.2540 2.00000 63 -11.1639 2.00000 64 -10.9757 2.00000 65 -10.8339 2.00000 66 -10.8229 2.00000 67 -10.6040 2.00000 68 -10.5911 2.00000 69 -10.4640 2.00000 70 -10.3292 2.00000 71 -10.1983 2.00000 72 -10.0840 2.00000 73 -10.0151 2.00000 74 -9.9706 2.00000 75 -9.9318 2.00000 76 -9.8993 2.00000 77 -9.8965 2.00000 78 -9.7503 2.00000 79 -9.6234 2.00000 80 -9.6041 2.00000 81 -9.5821 2.00000 82 -9.4766 2.00000 83 -9.4343 2.00000 84 -9.3841 2.00000 85 -9.1451 2.00000 86 -8.6739 2.00000 87 -8.6542 2.00000 88 -8.5162 2.00000 89 -8.5048 2.00000 90 -8.3822 2.00000 91 -8.3376 2.00000 92 -8.2991 2.00000 93 -8.2354 2.00000 94 -8.1920 2.00000 95 -8.1528 2.00000 96 -8.1330 2.00000 97 -8.0344 2.00000 98 -8.0074 2.00000 99 -7.8900 2.00000 100 -7.8108 2.00000 101 -7.7800 2.00000 102 -7.7561 2.00000 103 -7.7102 2.00000 104 -7.7074 2.00000 105 -7.6432 2.00000 106 -7.6297 2.00000 107 -7.6266 2.00000 108 -7.5590 2.00000 109 -7.5547 2.00000 110 -7.5147 2.00000 111 -7.4989 2.00000 112 -7.4701 2.00000 113 -7.4574 2.00000 114 -7.2483 2.00000 115 -7.0972 2.00000 116 -6.9511 2.00000 117 -6.7946 2.00000 118 -6.7856 2.00000 119 -6.7077 2.00000 120 -6.6919 2.00000 121 -6.6361 2.00000 122 -6.6155 2.00000 123 -6.5091 2.00000 124 -6.4146 2.00000 125 -6.2861 2.00000 126 -6.0981 2.00000 127 -6.0255 2.00000 128 -5.9809 2.00000 129 -5.9019 2.00000 130 -5.8987 2.00000 131 -5.8673 2.00000 132 -5.7879 2.00000 133 -5.5100 2.00000 134 -5.4358 2.00000 135 -5.2379 2.00000 136 -5.2252 2.00000 137 -4.9956 2.00000 138 -4.9463 2.00000 139 -4.8768 2.00000 140 -4.7242 2.00000 141 -4.5728 2.00000 142 -4.4393 2.00000 143 -4.4052 2.00000 144 -4.3205 2.00000 145 -4.2247 2.00000 146 -4.1763 2.00000 147 -3.9388 2.00000 148 -3.9062 2.00000 149 -3.7732 2.00000 150 -3.7684 2.00000 151 -3.6737 2.00000 152 -3.6734 2.00000 153 -3.4475 2.00000 154 -3.3899 2.00000 155 -2.4776 2.00000 156 -2.3944 2.00000 157 -2.2056 2.00000 158 -2.1205 2.00000 159 -1.9150 1.96886 160 -1.8835 1.79332 161 -1.8347 0.90748 162 -0.6747 0.00000 163 -0.0408 0.00000 164 -0.0285 0.00000 165 0.6527 0.00000 166 0.9852 0.00000 167 1.4098 0.00000 168 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0.786E+01 -.629E+01 0.247E+01 0.381E+01 -.330E-03 0.181E-03 -.156E-03 ----------------------------------------------------------------------------------------------- 0.163E+02 0.520E+02 0.897E+02 0.426E-12 -.213E-12 -.602E-11 -.163E+02 -.520E+02 -.897E+02 -.104E-01 0.181E-02 -.458E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09960 9.79391 15.10946 0.006224 -0.016451 0.011593 3.49436 4.84361 15.10946 0.006224 -0.016451 0.011593 6.87976 9.10088 21.20685 -0.017944 -0.007671 -0.007987 3.27452 4.15059 21.20685 -0.017944 -0.007671 -0.007987 3.13523 8.12719 18.87408 -0.075594 -0.011417 0.002542 3.86269 1.64930 12.58035 -0.003494 0.031176 0.009447 6.74046 3.17689 18.87408 -0.075594 -0.011417 0.002542 0.25746 6.59960 12.58035 -0.003494 0.031176 0.009447 0.77492 2.37078 18.70786 0.025913 -0.003451 0.009285 6.42365 7.62827 12.38435 0.000177 -0.013645 0.008266 4.38015 7.32107 18.70786 0.025913 -0.003451 0.009285 2.81841 2.67797 12.38435 0.000177 -0.013645 0.008266 3.19494 8.77730 20.28313 0.019475 -0.009013 -0.014930 3.86277 0.59487 11.59744 -0.006677 -0.011168 0.005496 6.80018 3.82700 20.28313 0.019475 -0.009013 -0.014930 0.25753 5.54517 11.59744 -0.006677 -0.011168 0.005496 3.02533 9.17458 17.88501 0.039921 0.006150 -0.002136 3.62268 1.01691 13.99924 0.000684 -0.001432 0.015720 6.63057 4.22428 17.88501 0.039921 0.006150 -0.002136 0.01744 5.96721 13.99924 0.000684 -0.001432 0.015720 1.97267 7.19198 18.88871 0.029407 0.031993 -0.020710 5.20979 2.33450 12.69291 -0.005855 0.007437 -0.007838 5.57790 2.24169 18.88871 0.029407 0.031993 -0.020710 1.60456 7.28480 12.69291 -0.005855 0.007437 -0.007838 1.32141 0.78020 16.37145 0.033633 -0.054697 -0.011788 5.38110 8.91961 14.32865 0.021233 -0.010119 -0.024737 4.92665 5.73049 16.37145 0.033633 -0.054697 -0.011788 1.77587 3.96932 14.32865 0.021233 -0.010119 -0.024737 2.13149 4.94699 16.87528 -0.021109 0.008014 -0.004824 4.84718 4.77816 13.67106 0.002747 -0.008028 0.001269 5.73672 9.89728 16.87528 -0.021109 0.008014 -0.004824 1.24194 9.72846 13.67106 0.002747 -0.008028 0.001269 0.55037 7.83048 15.80193 -0.030464 -0.013233 0.009540 6.62255 1.92949 14.74243 0.060831 0.019761 -0.000704 4.15560 2.88018 15.80193 -0.030464 -0.013233 0.009540 3.01731 6.87979 14.74243 0.060831 0.019761 -0.000704 1.14475 0.60417 20.58825 0.022101 -0.008264 -0.013093 1.27786 7.93165 21.92121 -0.022620 -0.010906 0.018317 4.74998 5.55446 20.58825 0.022101 -0.008264 -0.013093 4.88310 2.98135 21.92121 -0.022620 -0.010906 0.018317 1.67164 5.39645 20.77722 -0.031222 -0.044774 0.025928 1.96688 2.72463 22.08112 0.018783 -0.036281 -0.020231 5.27687 0.44615 20.77722 -0.031222 -0.044774 0.025928 5.57211 7.67493 22.08112 0.018783 -0.036281 -0.020231 3.41088 5.11431 23.12852 0.028651 -0.040413 -0.028021 3.20384 3.21357 19.44834 0.019554 0.006799 0.039554 7.01611 0.16401 23.12852 0.028651 -0.040413 -0.028021 6.80907 8.16386 19.44834 0.019554 0.006799 0.039554 1.06136 1.42116 17.05783 -0.036712 0.017681 0.033633 5.70509 8.40862 13.49192 -0.001415 -0.009352 0.009070 4.66659 6.37146 17.05783 -0.036712 0.017681 0.033633 2.09986 3.45833 13.49192 -0.001415 -0.009352 0.009070 1.96733 0.18266 16.80197 -0.030694 0.023837 -0.011038 4.70517 9.61573 14.05473 -0.005312 -0.000959 -0.004273 5.57256 5.13296 16.80197 -0.030694 0.023837 -0.011038 1.09993 4.66543 14.05473 -0.005312 -0.000959 -0.004273 1.39004 4.46569 16.45594 0.000537 -0.005090 -0.008330 5.72773 5.24291 13.75991 -0.011958 -0.010437 0.020852 4.99527 9.41599 16.45594 0.000537 -0.005090 -0.008330 2.12250 0.29261 13.75991 -0.011958 -0.010437 0.020852 1.78814 5.85344 17.00346 -0.021585 0.002541 -0.029078 4.98370 3.97233 13.09900 -0.000197 0.018631 0.013023 5.39338 0.90314 17.00346 -0.021585 0.002541 -0.029078 1.37847 8.92262 13.09900 -0.000197 0.018631 0.013023 1.50919 7.77196 15.56689 0.005063 0.012304 -0.018108 6.06853 2.04086 13.85569 -0.011601 0.006186 -0.021684 5.11442 2.82167 15.56689 0.005063 0.012304 -0.018108 2.46329 6.99116 13.85569 -0.011601 0.006186 -0.021684 0.18353 7.12259 15.16010 -0.001834 -0.003621 0.017298 0.23402 2.44868 14.58751 -0.048563 -0.022671 0.003679 3.78877 2.17230 15.16010 -0.001834 -0.003621 0.017298 3.83926 7.39897 14.58751 -0.048563 -0.022671 0.003679 0.95352 1.18620 19.77807 0.022354 0.029449 -0.017014 1.17775 6.97164 21.70380 0.011261 0.005987 -0.012487 4.55876 6.13650 19.77807 0.022354 0.029449 -0.017014 4.78298 2.02135 21.70380 0.011261 0.005987 -0.012487 1.96462 0.07643 20.36028 0.008310 0.010131 -0.036503 2.07772 8.18963 21.36951 0.028449 -0.000762 0.009693 5.56985 5.02673 20.36028 0.008310 0.010131 -0.036503 5.68296 3.23933 21.36951 0.028449 -0.000762 0.009693 0.87498 4.82279 20.54180 -0.005360 0.002859 0.006587 1.13344 3.00866 22.49194 -0.000993 0.030065 -0.002014 4.48021 9.77308 20.54180 -0.005360 0.002859 0.006587 4.73868 7.95896 22.49194 -0.000993 0.030065 -0.002014 1.82875 5.99241 19.97403 -0.007335 0.045934 -0.004403 1.70377 1.92541 21.53075 0.019490 0.018818 0.028034 5.43399 1.04212 19.97403 -0.007335 0.045934 -0.004403 5.30900 6.87570 21.53075 0.019490 0.018818 0.028034 2.63201 5.45772 23.59838 -0.034041 0.024359 0.040811 2.41278 3.14225 18.86829 -0.037124 -0.011692 -0.017584 6.23724 0.50743 23.59838 -0.034041 0.024359 0.040811 6.01801 8.09254 18.86829 -0.037124 -0.011692 -0.017584 0.30088 9.50688 23.75647 -0.018304 -0.006043 0.006364 0.39803 7.84739 18.95740 0.063209 0.011480 -0.006486 3.90611 4.55658 23.75647 -0.018304 -0.006043 0.006364 4.00326 2.89709 18.95740 0.063209 0.011480 -0.006486 ----------------------------------------------------------------------------------- total drift: -0.002901 -0.001232 0.003230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5553774943 eV energy without entropy= -504.5394297021 energy(sigma->0) = -504.54740360 d Force = 0.4589593E-03[-0.553E-05, 0.923E-03] d Energy = 0.4586251E-03 0.334E-06 d Force = 0.2727020E+01[ 0.273E+01, 0.273E+01] d Ewald = 0.2727020E+01 0.862E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1469049E-02 (-0.1989280E-01) number of electron 320.0000000 magnetization augmentation part 24.2816673 magnetization free energy = -0.499348152258E+03 energy without entropy= -0.499332041130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2762974E-03 (-0.4047930E-03) number of electron 320.0000000 magnetization augmentation part 24.2836887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 0.7719 free energy = -0.499348428555E+03 energy without entropy= -0.499332863142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8843091E-04 (-0.1270480E-03) number of electron 320.0000000 magnetization augmentation part 24.2778191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5845 0.9200 0.2489 free energy = -0.499348516986E+03 energy without entropy= -0.499331466064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1287568E-03 (-0.1038569E-03) number of electron 320.0000000 magnetization augmentation part 24.2836553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8729 1.4620 0.9672 0.1895 free energy = -0.499348388229E+03 energy without entropy= -0.499332827334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1108501E-04 (-0.5584175E-05) number of electron 320.0000000 magnetization augmentation part 24.2809963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8217 1.6774 0.9467 0.1883 0.4744 free energy = -0.499348377144E+03 energy without entropy= -0.499332071884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3262037E-05 (-0.2138338E-04) number of electron 320.0000000 magnetization augmentation part 24.2835316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8683 2.1279 0.9153 0.9153 0.1846 0.1984 free energy = -0.499348380406E+03 energy without entropy= -0.499332753761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1223152E-04 (-0.5213988E-05) number of electron 320.0000000 magnetization augmentation part 24.2823224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 2.2987 1.0583 1.0583 0.8290 0.1858 0.2001 free energy = -0.499348368175E+03 energy without entropy= -0.499332404122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2968372E-06 (-0.3249163E-06) number of electron 320.0000000 magnetization augmentation part 24.2823224 magnetization free energy = -0.499348368471E+03 energy without entropy= -0.499332398971E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5590 2 -41.5590 3 -44.5301 4 -44.5301 5 -99.8532 6 -96.0137 7 -99.8532 8 -96.0136 9 -79.6040 10 -75.7069 11 -79.6040 12 -75.7069 13 -79.8391 14 -75.3205 15 -79.8391 16 -75.3204 17 -79.1890 18 -76.1520 19 -79.1890 20 -76.1520 21 -79.5671 22 -75.9613 23 -79.5671 24 -75.9612 25 -78.3676 26 -77.0651 27 -78.3676 28 -77.0651 29 -78.7094 30 -76.5241 31 -78.7094 32 -76.5241 33 -77.4809 34 -77.4053 35 -77.4808 36 -77.4053 37 -80.5678 38 -80.5894 39 -80.5678 40 -80.5894 41 -80.4762 42 -80.8133 43 -80.4762 44 -80.8133 45 -81.7398 46 -79.8211 47 -81.7398 48 -79.8211 49 -42.3061 50 -39.6004 51 -42.3061 52 -39.6004 53 -42.0943 54 -40.1497 55 -42.0943 56 -40.1497 57 -42.4209 58 -39.7764 59 -42.4209 60 -39.7764 61 -42.4848 62 -39.7262 63 -42.4848 64 -39.7262 65 -41.1700 66 -39.6472 67 -41.1700 68 -39.6472 69 -40.2365 70 -41.1535 71 -40.2365 72 -41.1535 73 -43.3846 74 -44.1439 75 -43.3846 76 -44.1439 77 -43.8281 78 -43.7699 79 -43.8281 80 -43.7699 81 -43.5232 82 -44.9143 83 -43.5232 84 -44.9143 85 -43.4340 86 -43.7932 87 -43.4340 88 -43.7932 89 -45.5915 90 -43.2291 91 -45.5915 92 -43.2291 93 -45.4744 94 -43.0900 95 -45.4744 96 -43.0900 E-fermi : -1.8390 XC(G=0): -4.3241 alpha+bet : -3.1374 Fermi energy: -1.8389613467 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2851 2.00000 2 -28.2684 2.00000 3 -26.4159 2.00000 4 -26.4091 2.00000 5 -25.6064 2.00000 6 -25.5606 2.00000 7 -25.3718 2.00000 8 -25.3413 2.00000 9 -25.2161 2.00000 10 -25.0484 2.00000 11 -24.9335 2.00000 12 -24.9202 2.00000 13 -24.4879 2.00000 14 -24.4811 2.00000 15 -24.4321 2.00000 16 -24.4122 2.00000 17 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-10.6076 2.00000 68 -10.5915 2.00000 69 -10.4645 2.00000 70 -10.3318 2.00000 71 -10.1970 2.00000 72 -10.0827 2.00000 73 -10.0165 2.00000 74 -9.9767 2.00000 75 -9.9300 2.00000 76 -9.8992 2.00000 77 -9.8933 2.00000 78 -9.7522 2.00000 79 -9.6228 2.00000 80 -9.5931 2.00000 81 -9.5720 2.00000 82 -9.4803 2.00000 83 -9.4323 2.00000 84 -9.3878 2.00000 85 -9.1502 2.00000 86 -8.6743 2.00000 87 -8.6562 2.00000 88 -8.5150 2.00000 89 -8.5053 2.00000 90 -8.3817 2.00000 91 -8.3377 2.00000 92 -8.2993 2.00000 93 -8.2348 2.00000 94 -8.1912 2.00000 95 -8.1534 2.00000 96 -8.1320 2.00000 97 -8.0338 2.00000 98 -8.0047 2.00000 99 -7.8906 2.00000 100 -7.8095 2.00000 101 -7.7812 2.00000 102 -7.7551 2.00000 103 -7.7114 2.00000 104 -7.7053 2.00000 105 -7.6423 2.00000 106 -7.6276 2.00000 107 -7.6274 2.00000 108 -7.5588 2.00000 109 -7.5554 2.00000 110 -7.5140 2.00000 111 -7.4969 2.00000 112 -7.4716 2.00000 113 -7.4591 2.00000 114 -7.2499 2.00000 115 -7.0997 2.00000 116 -6.9539 2.00000 117 -6.7952 2.00000 118 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1.5576 0.00000 169 1.7304 0.00000 170 1.7655 0.00000 171 2.0497 0.00000 172 2.1257 0.00000 173 2.4154 0.00000 174 2.4682 0.00000 175 2.6505 0.00000 176 2.6938 0.00000 177 2.7680 0.00000 178 2.8368 0.00000 179 2.9840 0.00000 180 3.0559 0.00000 181 3.0842 0.00000 182 3.1502 0.00000 183 3.1582 0.00000 184 3.3354 0.00000 185 3.3467 0.00000 186 3.4773 0.00000 187 3.5221 0.00000 188 3.6075 0.00000 189 3.6332 0.00000 190 3.7850 0.00000 191 3.7947 0.00000 192 3.9970 0.00000 193 4.0066 0.00000 194 4.1659 0.00000 195 4.2020 0.00000 196 4.2221 0.00000 197 4.2576 0.00000 198 4.3700 0.00000 199 4.4880 0.00000 200 4.5039 0.00000 201 4.6089 0.00000 202 4.7425 0.00000 203 4.9298 0.00000 204 4.9504 0.00000 205 4.9938 0.00000 206 4.9960 0.00000 207 5.0949 0.00000 208 5.1864 0.00000 209 5.3044 0.00000 210 5.3237 0.00000 211 5.3671 0.00000 212 5.4056 0.00000 213 5.4832 0.00000 214 5.5645 0.00000 215 5.5732 0.00000 216 5.6405 0.00000 217 5.6633 0.00000 218 5.7066 0.00000 219 5.7792 0.00000 220 5.8140 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0.805E+01 -.629E+01 0.246E+01 0.379E+01 0.116E-04 -.128E-05 0.520E-05 ----------------------------------------------------------------------------------------------- 0.166E+02 0.517E+02 0.897E+02 -.590E-12 -.123E-11 0.103E-11 -.166E+02 -.517E+02 -.897E+02 0.100E-01 -.620E-02 0.286E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10021 9.79317 15.10983 -0.006070 -0.011357 0.012589 3.49497 4.84288 15.10983 -0.006070 -0.011357 0.012589 6.87898 9.10061 21.20692 -0.009445 -0.006938 -0.016234 3.27375 4.15032 21.20692 -0.009445 -0.006938 -0.016234 3.13410 8.12674 18.87362 0.003278 0.026945 0.006026 3.86302 1.64975 12.58096 -0.014639 -0.002212 -0.013063 6.73933 3.17644 18.87362 0.003278 0.026945 0.006026 0.25778 6.60004 12.58096 -0.014639 -0.002212 -0.013063 0.77526 2.37151 18.70864 0.005500 -0.016439 -0.002888 6.42348 7.62778 12.38441 -0.006283 0.000559 0.012246 4.38050 7.32180 18.70864 0.005500 -0.016439 -0.002888 2.81825 2.67748 12.38441 -0.006283 0.000559 0.012246 3.19611 8.77697 20.28262 -0.010105 -0.015444 -0.011400 3.86236 0.59492 11.59803 -0.000984 -0.002757 0.012936 6.80134 3.82667 20.28262 -0.010105 -0.015444 -0.011400 0.25713 5.54521 11.59803 -0.000984 -0.002757 0.012936 3.02727 9.17521 17.88487 0.015483 -0.014695 0.004809 3.62270 1.01686 13.99948 0.004404 0.003543 0.021197 6.63250 4.22491 17.88487 0.015483 -0.014695 0.004809 0.01746 5.96716 13.99948 0.004404 0.003543 0.021197 1.97197 7.19163 18.88807 0.026412 0.035076 -0.022630 5.20987 2.33479 12.69274 -0.004269 0.010943 -0.005499 5.57721 2.24134 18.88807 0.026412 0.035076 -0.022630 1.60463 7.28509 12.69274 -0.004269 0.010943 -0.005499 1.32159 0.77967 16.37139 -0.005651 -0.001936 0.000997 5.38165 8.91995 14.32845 0.018081 -0.014060 -0.034658 4.92682 5.72996 16.37139 -0.005651 -0.001936 0.000997 1.77641 3.96965 14.32845 0.018081 -0.014060 -0.034658 2.13079 4.94723 16.87515 -0.016345 0.009224 -0.005849 4.84677 4.77819 13.67152 0.007956 -0.008191 -0.000792 5.73603 9.89752 16.87515 -0.016345 0.009224 -0.005849 1.24153 9.72849 13.67152 0.007956 -0.008191 -0.000792 0.54990 7.83015 15.80244 -0.014876 -0.011894 0.006237 6.62287 1.92958 14.74143 0.030248 -0.006337 0.024714 4.15514 2.87986 15.80244 -0.014876 -0.011894 0.006237 3.01764 6.87988 14.74143 0.030248 -0.006337 0.024714 1.14527 0.60419 20.58731 0.021340 -0.011794 -0.007254 1.27773 7.93156 21.92148 -0.013941 -0.007275 0.013068 4.75051 5.55448 20.58731 0.021340 -0.011794 -0.007254 4.88297 2.98127 21.92148 -0.013941 -0.007275 0.013068 1.67113 5.39581 20.77716 -0.021743 -0.023529 0.019572 1.96758 2.72437 22.08118 -0.003284 -0.021544 -0.002337 5.27636 0.44551 20.77716 -0.021743 -0.023529 0.019572 5.57281 7.67467 22.08118 -0.003284 -0.021544 -0.002337 3.41070 5.11328 23.12820 -0.018010 -0.011265 -0.012883 3.20427 3.21311 19.44786 0.018741 0.008196 0.037478 7.01593 0.16299 23.12820 -0.018010 -0.011265 -0.012883 6.80950 8.16341 19.44786 0.018741 0.008196 0.037478 1.06024 1.42100 17.05823 -0.023421 -0.009671 0.006284 5.70518 8.40785 13.49162 -0.003744 -0.000558 0.018036 4.66548 6.37129 17.05823 -0.023421 -0.009671 0.006284 2.09994 3.45756 13.49162 -0.003744 -0.000558 0.018036 1.96686 0.18287 16.80200 -0.003559 0.000500 0.007303 4.70495 9.61559 14.05454 0.002541 -0.005245 -0.002408 5.57210 5.13317 16.80200 -0.003559 0.000500 0.007303 1.09972 4.66530 14.05454 0.002541 -0.005245 -0.002408 1.38987 4.46537 16.45556 0.000086 -0.004372 -0.008456 5.72741 5.24244 13.76072 -0.008178 -0.004649 0.020474 4.99511 9.41566 16.45556 0.000086 -0.004372 -0.008456 2.12218 0.29215 13.76072 -0.008178 -0.004649 0.020474 1.78726 5.85373 17.00233 -0.023386 0.001149 -0.030112 4.98388 3.97280 13.09928 -0.002492 0.013500 0.009055 5.39249 0.90343 17.00233 -0.023386 0.001149 -0.030112 1.37864 8.92310 13.09928 -0.002492 0.013500 0.009055 1.50877 7.77253 15.56629 -0.004331 0.011085 -0.013501 6.06843 2.04104 13.85566 -0.010613 0.007030 -0.031010 5.11401 2.82223 15.56629 -0.004331 0.011085 -0.013501 2.46320 6.99133 13.85566 -0.010613 0.007030 -0.031010 0.18333 7.12222 15.16057 -0.004238 -0.006173 0.016036 0.23345 2.44859 14.58750 -0.014276 -0.001070 -0.005891 3.78856 2.17193 15.16057 -0.004238 -0.006173 0.016036 3.83869 7.39889 14.58750 -0.014276 -0.001070 -0.005891 0.95458 1.18717 19.77773 0.017638 0.032122 -0.019551 1.17823 6.97185 21.70325 0.005208 -0.002929 -0.009065 4.55982 6.13746 19.77773 0.017638 0.032122 -0.019551 4.78346 2.02155 21.70325 0.005208 -0.002929 -0.009065 1.96508 0.07682 20.35874 0.008517 0.007002 -0.031425 2.07811 8.18925 21.37041 0.026188 0.006701 0.010434 5.57031 5.02711 20.35874 0.008517 0.007002 -0.031425 5.68335 3.23896 21.37041 0.026188 0.006701 0.010434 0.87415 4.82242 20.54210 -0.005213 0.003268 -0.002267 1.13379 3.00969 22.49166 0.020797 0.020374 -0.013655 4.47939 9.77272 20.54210 -0.005213 0.003268 -0.002267 4.73902 7.95999 22.49166 0.020797 0.020374 -0.013655 1.82840 5.99375 19.97487 -0.015135 0.023580 0.006513 1.70424 1.92526 21.53126 0.016213 0.011098 0.021705 5.43363 1.04345 19.97487 -0.015135 0.023580 0.006513 5.30948 6.87556 21.53126 0.016213 0.011098 0.021705 2.63202 5.45807 23.59923 -0.001913 0.011810 0.015611 2.41192 3.14197 18.86862 -0.010819 -0.014875 -0.011879 6.23726 0.50777 23.59923 -0.001913 0.011810 0.015611 6.01716 8.09227 18.86862 -0.010819 -0.014875 -0.011879 0.30008 9.50669 23.75670 -0.003113 -0.020411 0.017007 0.40021 7.84823 18.95784 0.031444 0.013916 -0.005622 3.90532 4.55640 23.75670 -0.003113 -0.020411 0.017007 4.00544 2.89793 18.95784 0.031444 0.013916 -0.005622 ----------------------------------------------------------------------------------- total drift: -0.003782 0.000843 -0.001696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5571939494 eV energy without entropy= -504.5412244494 energy(sigma->0) = -504.54920920 d Force = 0.1819964E-02[ 0.114E-02, 0.250E-02] d Energy = 0.1816455E-02 0.351E-05 d Force =-0.4459190E+01[-0.446E+01,-0.446E+01] d Ewald =-0.4459188E+01-0.242E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001816 1 .order -0.001820 -0.002497 -0.001143 (g-gl).g = 0.660E-02 g.g = 0.661E-02 gl.gl = 0.574E-02 g(Force) = 0.661E-02 g(Stress)= 0.000E+00 ortho = 0.168E-04 gamma = 1.14993 trial = 0.37642 opt step = 0.69396 (harmonic = 0.69396) maximal distance =0.00401441 next E = -504.557679 (d E = -0.00230) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2266250E-03 (-0.1416397E-01) number of electron 319.9999999 magnetization augmentation part 24.2812088 magnetization free energy = -0.499348594800E+03 energy without entropy= -0.499332473548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1940513E-03 (-0.2797192E-03) number of electron 319.9999999 magnetization augmentation part 24.2830226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 0.8521 free energy = -0.499348788851E+03 energy without entropy= -0.499333148240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4276876E-04 (-0.1326449E-04) number of electron 319.9999999 magnetization augmentation part 24.2772237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6166 0.9252 0.3080 free energy = -0.499348831620E+03 energy without entropy= -0.499331687698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6046287E-04 (-0.6308447E-05) number of electron 319.9999999 magnetization augmentation part 24.2836173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8706 1.4531 0.9688 0.1897 free energy = -0.499348771157E+03 energy without entropy= -0.499333300995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1788570E-04 (-0.3543818E-05) number of electron 319.9999999 magnetization augmentation part 24.2815818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0389 2.1343 0.9162 0.9162 0.1887 free energy = -0.499348753271E+03 energy without entropy= -0.499332713501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3448986E-06 (-0.1018537E-05) number of electron 319.9999999 magnetization augmentation part 24.2815818 magnetization free energy = -0.499348753616E+03 energy without entropy= -0.499332774488E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5594 2 -41.5594 3 -44.5283 4 -44.5283 5 -99.8547 6 -96.0146 7 -99.8547 8 -96.0148 9 -79.5998 10 -75.7096 11 -79.5998 12 -75.7092 13 -79.8360 14 -75.3176 15 -79.8360 16 -75.3182 17 -79.1883 18 -76.1535 19 -79.1883 20 -76.1535 21 -79.5802 22 -75.9650 23 -79.5802 24 -75.9654 25 -78.3701 26 -77.0628 27 -78.3701 28 -77.0628 29 -78.7081 30 -76.5286 31 -78.7081 32 -76.5286 33 -77.4840 34 -77.4073 35 -77.4840 36 -77.4073 37 -80.5634 38 -80.5896 39 -80.5634 40 -80.5896 41 -80.4743 42 -80.8135 43 -80.4743 44 -80.8135 45 -81.7395 46 -79.8147 47 -81.7395 48 -79.8147 49 -42.2984 50 -39.5954 51 -42.2984 52 -39.5954 53 -42.1044 54 -40.1471 55 -42.1044 56 -40.1471 57 -42.4197 58 -39.7814 59 -42.4197 60 -39.7813 61 -42.4844 62 -39.7321 63 -42.4844 64 -39.7322 65 -41.1716 66 -39.6532 67 -41.1716 68 -39.6532 69 -40.2395 70 -41.1646 71 -40.2395 72 -41.1646 73 -43.3795 74 -44.1453 75 -43.3795 76 -44.1453 77 -43.8252 78 -43.7702 79 -43.8252 80 -43.7702 81 -43.5201 82 -44.9090 83 -43.5201 84 -44.9090 85 -43.4316 86 -43.7951 87 -43.4316 88 -43.7951 89 -45.5815 90 -43.2184 91 -45.5815 92 -43.2184 93 -45.4781 94 -43.0822 95 -45.4781 96 -43.0822 E-fermi : -1.8392 XC(G=0): -4.3211 alpha+bet : -3.1374 Fermi energy: -1.8392265462 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2850 2.00000 2 -28.2683 2.00000 3 -26.4143 2.00000 4 -26.4074 2.00000 5 -25.6045 2.00000 6 -25.5585 2.00000 7 -25.3715 2.00000 8 -25.3407 2.00000 9 -25.2129 2.00000 10 -25.0452 2.00000 11 -24.9311 2.00000 12 -24.9184 2.00000 13 -24.4799 2.00000 14 -24.4735 2.00000 15 -24.4345 2.00000 16 -24.4146 2.00000 17 -24.1361 2.00000 18 -24.1212 2.00000 19 -24.1165 2.00000 20 -24.0936 2.00000 21 -23.9373 2.00000 22 -23.8282 2.00000 23 -23.4449 2.00000 24 -23.4322 2.00000 25 -23.1254 2.00000 26 -23.1099 2.00000 27 -22.1937 2.00000 28 -22.1855 2.00000 29 -21.8528 2.00000 30 -21.8506 2.00000 31 -21.5872 2.00000 32 -21.5020 2.00000 33 -21.2184 2.00000 34 -21.1255 2.00000 35 -20.3389 2.00000 36 -20.3026 2.00000 37 -20.2873 2.00000 38 -20.2511 2.00000 39 -20.1210 2.00000 40 -20.0346 2.00000 41 -14.6223 2.00000 42 -14.2923 2.00000 43 -14.2735 2.00000 44 -14.1958 2.00000 45 -13.6335 2.00000 46 -13.4718 2.00000 47 -13.2701 2.00000 48 -13.2029 2.00000 49 -13.1410 2.00000 50 -12.8302 2.00000 51 -12.7703 2.00000 52 -12.6542 2.00000 53 -12.5495 2.00000 54 -12.5205 2.00000 55 -11.8698 2.00000 56 -11.6993 2.00000 57 -11.5752 2.00000 58 -11.4577 2.00000 59 -11.3756 2.00000 60 -11.3404 2.00000 61 -11.2811 2.00000 62 -11.2540 2.00000 63 -11.1634 2.00000 64 -10.9783 2.00000 65 -10.8367 2.00000 66 -10.8185 2.00000 67 -10.6108 2.00000 68 -10.5919 2.00000 69 -10.4649 2.00000 70 -10.3339 2.00000 71 -10.1959 2.00000 72 -10.0815 2.00000 73 -10.0176 2.00000 74 -9.9819 2.00000 75 -9.9285 2.00000 76 -9.8991 2.00000 77 -9.8905 2.00000 78 -9.7536 2.00000 79 -9.6224 2.00000 80 -9.5836 2.00000 81 -9.5630 2.00000 82 -9.4832 2.00000 83 -9.4305 2.00000 84 -9.3907 2.00000 85 -9.1545 2.00000 86 -8.6748 2.00000 87 -8.6577 2.00000 88 -8.5140 2.00000 89 -8.5056 2.00000 90 -8.3813 2.00000 91 -8.3376 2.00000 92 -8.2995 2.00000 93 -8.2342 2.00000 94 -8.1905 2.00000 95 -8.1538 2.00000 96 -8.1311 2.00000 97 -8.0331 2.00000 98 -8.0023 2.00000 99 -7.8911 2.00000 100 -7.8085 2.00000 101 -7.7822 2.00000 102 -7.7541 2.00000 103 -7.7122 2.00000 104 -7.7034 2.00000 105 -7.6415 2.00000 106 -7.6283 2.00000 107 -7.6254 2.00000 108 -7.5585 2.00000 109 -7.5559 2.00000 110 -7.5133 2.00000 111 -7.4951 2.00000 112 -7.4728 2.00000 113 -7.4602 2.00000 114 -7.2512 2.00000 115 -7.1017 2.00000 116 -6.9562 2.00000 117 -6.7957 2.00000 118 -6.7805 2.00000 119 -6.7074 2.00000 120 -6.6950 2.00000 121 -6.6362 2.00000 122 -6.6052 2.00000 123 -6.5175 2.00000 124 -6.4203 2.00000 125 -6.2875 2.00000 126 -6.1043 2.00000 127 -6.0279 2.00000 128 -5.9892 2.00000 129 -5.8982 2.00000 130 -5.8965 2.00000 131 -5.8686 2.00000 132 -5.7947 2.00000 133 -5.5081 2.00000 134 -5.4341 2.00000 135 -5.2431 2.00000 136 -5.2299 2.00000 137 -5.0001 2.00000 138 -4.9522 2.00000 139 -4.8800 2.00000 140 -4.7257 2.00000 141 -4.5729 2.00000 142 -4.4413 2.00000 143 -4.4078 2.00000 144 -4.3252 2.00000 145 -4.2293 2.00000 146 -4.1777 2.00000 147 -3.9407 2.00000 148 -3.9082 2.00000 149 -3.7769 2.00000 150 -3.7741 2.00000 151 -3.6792 2.00000 152 -3.6767 2.00000 153 -3.4563 2.00000 154 -3.3983 2.00000 155 -2.4837 2.00000 156 -2.4000 2.00000 157 -2.2033 2.00000 158 -2.1192 2.00000 159 -1.9154 1.96888 160 -1.8838 1.79274 161 -1.8353 0.91053 162 -0.6766 0.00000 163 -0.0445 0.00000 164 -0.0292 0.00000 165 0.6543 0.00000 166 0.9828 0.00000 167 1.4111 0.00000 168 1.5560 0.00000 169 1.7301 0.00000 170 1.7648 0.00000 171 2.0506 0.00000 172 2.1258 0.00000 173 2.4169 0.00000 174 2.4663 0.00000 175 2.6502 0.00000 176 2.6932 0.00000 177 2.7688 0.00000 178 2.8343 0.00000 179 2.9874 0.00000 180 3.0541 0.00000 181 3.0908 0.00000 182 3.1478 0.00000 183 3.1561 0.00000 184 3.3349 0.00000 185 3.3424 0.00000 186 3.4777 0.00000 187 3.5236 0.00000 188 3.6069 0.00000 189 3.6335 0.00000 190 3.7827 0.00000 191 3.7957 0.00000 192 3.9943 0.00000 193 4.0076 0.00000 194 4.1681 0.00000 195 4.2005 0.00000 196 4.2230 0.00000 197 4.2568 0.00000 198 4.3693 0.00000 199 4.4882 0.00000 200 4.5048 0.00000 201 4.6123 0.00000 202 4.7415 0.00000 203 4.9288 0.00000 204 4.9509 0.00000 205 4.9941 0.00000 206 4.9986 0.00000 207 5.0979 0.00000 208 5.1891 0.00000 209 5.3084 0.00000 210 5.3247 0.00000 211 5.3673 0.00000 212 5.4058 0.00000 213 5.4846 0.00000 214 5.5658 0.00000 215 5.5755 0.00000 216 5.6412 0.00000 217 5.6663 0.00000 218 5.7089 0.00000 219 5.7836 0.00000 220 5.8135 0.00000 221 5.8297 0.00000 222 5.8959 0.00000 223 5.9374 0.00000 224 6.0186 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2787 2.00000 2 -28.2703 2.00000 3 -26.4124 2.00000 4 -26.4090 2.00000 5 -25.5937 2.00000 6 -25.5708 2.00000 7 -25.3658 2.00000 8 -25.3507 2.00000 9 -25.1734 2.00000 10 -25.0853 2.00000 11 -24.9422 2.00000 12 -24.9345 2.00000 13 -24.5281 2.00000 14 -24.5209 2.00000 15 -24.4288 2.00000 16 -24.4188 2.00000 17 -24.1774 2.00000 18 -24.1712 2.00000 19 -24.0170 2.00000 20 -23.9924 2.00000 21 -23.8978 2.00000 22 -23.8290 2.00000 23 -23.4451 2.00000 24 -23.4387 2.00000 25 -23.1203 2.00000 26 -23.1123 2.00000 27 -22.1894 2.00000 28 -22.1849 2.00000 29 -21.8759 2.00000 30 -21.8732 2.00000 31 -21.5472 2.00000 32 -21.5032 2.00000 33 -21.1919 2.00000 34 -21.1484 2.00000 35 -20.3230 2.00000 36 -20.3018 2.00000 37 -20.2929 2.00000 38 -20.2780 2.00000 39 -20.0928 2.00000 40 -20.0498 2.00000 41 -14.5997 2.00000 42 -14.4186 2.00000 43 -14.2850 2.00000 44 -14.2777 2.00000 45 -13.6248 2.00000 46 -13.5323 2.00000 47 -13.2643 2.00000 48 -13.2120 2.00000 49 -12.9872 2.00000 50 -12.9709 2.00000 51 -12.8736 2.00000 52 -12.7543 2.00000 53 -12.5107 2.00000 54 -12.3676 2.00000 55 -11.8268 2.00000 56 -11.7830 2.00000 57 -11.4902 2.00000 58 -11.4562 2.00000 59 -11.2935 2.00000 60 -11.2738 2.00000 61 -11.1753 2.00000 62 -11.1659 2.00000 63 -11.0663 2.00000 64 -10.9513 2.00000 65 -10.8226 2.00000 66 -10.7179 2.00000 67 -10.7105 2.00000 68 -10.6099 2.00000 69 -10.4946 2.00000 70 -10.4080 2.00000 71 -10.1480 2.00000 72 -10.0501 2.00000 73 -9.9792 2.00000 74 -9.9742 2.00000 75 -9.9651 2.00000 76 -9.8851 2.00000 77 -9.7918 2.00000 78 -9.7688 2.00000 79 -9.7054 2.00000 80 -9.6466 2.00000 81 -9.5334 2.00000 82 -9.4476 2.00000 83 -9.4440 2.00000 84 -9.3577 2.00000 85 -9.1145 2.00000 86 -8.8255 2.00000 87 -8.6335 2.00000 88 -8.5316 2.00000 89 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-0.009798 4.73932 7.96085 22.49143 0.038966 0.012284 -0.023442 1.82810 5.99487 19.97558 -0.021665 0.004857 0.015513 1.70464 1.92514 21.53169 0.013418 0.004575 0.016286 5.43334 1.04458 19.97558 -0.021665 0.004857 0.015513 5.30988 6.87543 21.53169 0.013418 0.004575 0.016286 2.63203 5.45835 23.59995 0.024964 0.001260 -0.005617 2.41120 3.14174 18.86890 0.011397 -0.017453 -0.007187 6.23727 0.50806 23.59995 0.024964 0.001260 -0.005617 6.01644 8.09204 18.86890 0.011397 -0.017453 -0.007187 0.29941 9.50654 23.75689 0.009653 -0.032517 0.026028 0.40204 7.84894 18.95822 0.004647 0.015896 -0.004933 3.90465 4.55624 23.75689 0.009653 -0.032517 0.026028 4.00728 2.89864 18.95822 0.004647 0.015896 -0.004933 ----------------------------------------------------------------------------------- total drift: -0.006541 0.002309 -0.001000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5576794970 eV energy without entropy= -504.5417003685 energy(sigma->0) = -504.54968993 d Force = 0.4847958E-03[ 0.566E-05, 0.964E-03] d Energy = 0.4855476E-03-0.752E-06 d Force =-0.3757285E+01[-0.376E+01,-0.376E+01] d Ewald =-0.3757285E+01-0.208E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1032531E-02 (-0.2347734E-01) number of electron 319.9999999 magnetization augmentation part 24.2839804 magnetization free energy = -0.499349785802E+03 energy without entropy= -0.499334331041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7219964E-03 (-0.5783315E-03) number of electron 319.9999999 magnetization augmentation part 24.2733541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6815 0.6815 free energy = -0.499350507798E+03 energy without entropy= -0.499332535845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5951941E-03 (-0.2462107E-03) number of electron 319.9999999 magnetization augmentation part 24.2961893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 1.1729 0.2106 free energy = -0.499351102993E+03 energy without entropy= -0.499339679711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8845994E-03 (-0.3557627E-04) number of electron 319.9999999 magnetization augmentation part 24.2817455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7066 1.3009 0.6098 0.2091 free energy = -0.499350218393E+03 energy without entropy= -0.499334191496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.6696506E-04 (-0.1858447E-03) number of electron 319.9999999 magnetization augmentation part 24.2832272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 1.9319 0.9789 0.2051 0.2051 free energy = -0.499350285358E+03 energy without entropy= -0.499334680533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8599547E-04 (-0.4195947E-04) number of electron 319.9999999 magnetization augmentation part 24.2821128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8823 2.0764 0.9590 0.9590 0.2085 0.2085 free energy = -0.499350199363E+03 energy without entropy= -0.499334222966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5412658E-06 (-0.2216670E-05) number of electron 319.9999999 magnetization augmentation part 24.2821128 magnetization free energy = -0.499350198821E+03 energy without entropy= -0.499334228703E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5569 2 -41.5569 3 -44.5266 4 -44.5266 5 -99.8546 6 -96.0130 7 -99.8546 8 -96.0132 9 -79.5980 10 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3.90412 4.55542 23.75762 -0.015645 -0.002388 -0.012883 4.00935 2.89973 18.95853 -0.016771 0.018522 0.000954 ----------------------------------------------------------------------------------- total drift: -0.003295 0.002384 -0.002865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5592449353 eV energy without entropy= -504.5432748173 energy(sigma->0) = -504.55125988 d Force = 0.1560542E-02[ 0.850E-03, 0.227E-02] d Energy = 0.1565438E-02-0.490E-05 d Force =-0.4647489E+01[-0.465E+01,-0.465E+01] d Ewald =-0.4647490E+01 0.630E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001565 1 .order -0.001561 -0.002271 -0.000850 (g-gl).g = 0.542E-02 g.g = 0.543E-02 gl.gl = 0.661E-02 g(Force) = 0.543E-02 g(Stress)= 0.000E+00 ortho = 0.178E-04 gamma = 0.81917 trial = 0.41729 opt step = 0.66684 (harmonic = 0.66684) maximal distance =0.00330945 next E = -504.559494 (d E = -0.00181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3799812E-04 (-0.8404717E-02) number of electron 319.9999999 magnetization augmentation part 24.2835589 magnetization free energy = -0.499350237361E+03 energy without entropy= -0.499334630516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2584492E-03 (-0.2004207E-03) number of electron 319.9999999 magnetization augmentation part 24.2770499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7013 0.7013 free energy = -0.499350495810E+03 energy without entropy= -0.499333283694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2388783E-03 (-0.3159117E-04) number of electron 319.9999999 magnetization augmentation part 24.2917512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6868 1.1712 0.2025 free energy = -0.499350734688E+03 energy without entropy= -0.499337664359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3491449E-03 (-0.1188155E-04) number of electron 319.9999999 magnetization augmentation part 24.2822591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 1.8926 0.9658 0.1987 free energy = -0.499350385543E+03 energy without entropy= -0.499334425027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5436825E-05 (-0.8663658E-05) number of electron 319.9999999 magnetization augmentation part 24.2822591 magnetization free energy = -0.499350390980E+03 energy without entropy= -0.499334500299E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5551 2 -41.5550 3 -44.5252 4 -44.5252 5 -99.8544 6 -96.0121 7 -99.8544 8 -96.0131 9 -79.5966 10 -75.7052 11 -79.5966 12 -75.7031 13 -79.8416 14 -75.3236 15 -79.8416 16 -75.3264 17 -79.1979 18 -76.1461 19 -79.1979 20 -76.1463 21 -79.5724 22 -75.9591 23 -79.5724 24 -75.9610 25 -78.3710 26 -77.0582 27 -78.3710 28 -77.0581 29 -78.7039 30 -76.5304 31 -78.7039 32 -76.5306 33 -77.4836 34 -77.3952 35 -77.4836 36 -77.3953 37 -80.5517 38 -80.5881 39 -80.5517 40 -80.5881 41 -80.4745 42 -80.8184 43 -80.4745 44 -80.8184 45 -81.7400 46 -79.8035 47 -81.7400 48 -79.8035 49 -42.3113 50 -39.6045 51 -42.3113 52 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0.840E+01 -.627E+01 0.241E+01 0.375E+01 0.320E-03 -.170E-03 0.298E-03 ----------------------------------------------------------------------------------------------- 0.166E+02 0.508E+02 0.888E+02 -.860E-12 0.217E-12 -.167E-11 -.166E+02 -.508E+02 -.889E+02 -.189E-02 0.857E-02 0.751E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10108 9.79125 15.11111 -0.026569 0.002010 0.007427 3.49585 4.84096 15.11111 -0.026569 0.002010 0.007427 6.87713 9.09978 21.20630 0.013782 -0.000289 -0.023775 3.27190 4.14949 21.20630 0.013782 -0.000289 -0.023775 3.13374 8.12762 18.87287 0.053881 -0.048978 0.035970 3.86298 1.64981 12.58133 -0.017513 0.036430 0.048701 6.73897 3.17732 18.87287 0.053881 -0.048978 0.035970 0.25775 6.60011 12.58133 -0.017513 0.036430 0.048701 0.77567 2.37230 18.71003 0.000978 -0.033522 -0.021116 6.42274 7.62703 12.38505 0.000267 -0.000030 0.006173 4.38091 7.32259 18.71003 0.000978 -0.033522 -0.021116 2.81751 2.67673 12.38505 0.000267 -0.000030 0.006173 3.19766 8.77554 20.28117 -0.039948 0.001101 0.027785 3.86156 0.59519 11.60003 0.006511 -0.051266 -0.035183 6.80290 3.82524 20.28117 -0.039948 0.001101 0.027785 0.25633 5.54548 11.60003 0.006511 -0.051266 -0.035183 3.03154 9.17561 17.88490 -0.021685 0.028626 -0.041944 3.62298 1.01698 14.00089 0.011779 0.009342 0.006468 6.63677 4.22532 17.88490 -0.021685 0.028626 -0.041944 0.01775 5.96728 14.00089 0.011779 0.009342 0.006468 1.97112 7.19200 18.88582 0.047066 0.058416 -0.016202 5.20994 2.33591 12.69224 -0.017382 -0.001672 -0.000562 5.57636 2.24171 18.88582 0.047066 0.058416 -0.016202 1.60471 7.28620 12.69224 -0.017382 -0.001672 -0.000562 1.32074 0.77979 16.37164 0.022413 -0.038609 0.004982 5.38339 8.92016 14.32660 -0.011786 0.011707 0.008923 4.92598 5.73009 16.37164 0.022413 -0.038609 0.004982 1.77816 3.96986 14.32660 -0.011786 0.011707 0.008923 2.12881 4.94810 16.87463 -0.002662 -0.003786 -0.010508 4.84623 4.77801 13.67250 -0.001795 0.011650 0.018216 5.73405 9.89839 16.87463 -0.002662 -0.003786 -0.010508 1.24100 9.72830 13.67250 -0.001795 0.011650 0.018216 0.54878 7.82906 15.80371 0.012462 0.003454 0.009071 6.62375 1.92888 14.74062 -0.023666 -0.015991 0.009111 4.15402 2.87877 15.80371 0.012462 0.003454 0.009071 3.01851 6.87918 14.74062 -0.023666 -0.015991 0.009111 1.14715 0.60377 20.58508 -0.001302 0.016865 -0.025896 1.27720 7.93124 21.92239 0.031387 0.001051 -0.014910 4.75239 5.55406 20.58508 -0.001302 0.016865 -0.025896 4.88244 2.98094 21.92239 0.031387 0.001051 -0.014910 1.66952 5.39417 20.77750 -0.000784 0.029476 -0.001792 1.96849 2.72349 22.08172 0.039075 0.008599 0.009690 5.27475 0.44388 20.77750 -0.000784 0.029476 -0.001792 5.57372 7.67379 22.08172 0.039075 0.008599 0.009690 3.40845 5.11137 23.12748 0.029734 -0.053967 0.042405 3.20584 3.21236 19.44791 -0.022375 -0.003408 -0.017950 7.01368 0.16107 23.12748 0.029734 -0.053967 0.042405 6.81107 8.16265 19.44791 -0.022375 -0.003408 -0.017950 1.05729 1.41958 17.05860 -0.025743 0.003341 0.021347 5.70518 8.40631 13.49178 0.005520 -0.007218 -0.012134 4.66253 6.36987 17.05860 -0.025743 0.003341 0.021347 2.09995 3.45602 13.49178 0.005520 -0.007218 -0.012134 1.96642 0.18275 16.80279 -0.020378 0.021284 -0.003563 4.70476 9.61499 14.05407 0.018142 -0.012849 -0.002702 5.57165 5.13304 16.80279 -0.020378 0.021284 -0.003563 1.09952 4.66470 14.05407 0.018142 -0.012849 -0.002702 1.38950 4.46450 16.45441 -0.001987 -0.004493 -0.009428 5.72651 5.24138 13.76323 0.011448 0.011106 0.019089 4.99473 9.41480 16.45441 -0.001987 -0.004493 -0.009428 2.12128 0.29109 13.76323 0.011448 0.011106 0.019089 1.78442 5.85439 16.99875 -0.029248 0.013278 -0.029174 4.98413 3.97418 13.10010 -0.001782 -0.020427 -0.015198 5.38966 0.90409 16.99875 -0.029248 0.013278 -0.029174 1.37890 8.92447 13.10010 -0.001782 -0.020427 -0.015198 1.50743 7.77415 15.56461 -0.014978 0.004445 -0.005912 6.06789 2.04169 13.85434 0.003773 -0.001789 -0.009996 5.11266 2.82385 15.56461 -0.014978 0.004445 -0.005912 2.46266 6.99198 13.85434 0.003773 -0.001789 -0.009996 0.18266 7.12110 15.16213 -0.010885 -0.017658 0.003630 0.23263 2.44896 14.58705 0.019239 0.013542 -0.011179 3.78789 2.17081 15.16213 -0.010885 -0.017658 0.003630 3.83786 7.39925 14.58705 0.019239 0.013542 -0.011179 0.95745 1.19048 19.77624 0.011402 0.013970 0.008166 1.17933 6.97197 21.70179 -0.006301 -0.010979 0.000195 4.56268 6.14077 19.77624 0.011402 0.013970 0.008166 4.78457 2.02167 21.70179 -0.006301 -0.010979 0.000195 1.96641 0.07783 20.35434 0.015237 -0.006438 -0.020527 2.07979 8.18881 21.37283 -0.010116 0.011392 0.026729 5.57164 5.02813 20.35434 0.015237 -0.006438 -0.020527 5.68502 3.23852 21.37283 -0.010116 0.011392 0.026729 0.87209 4.82169 20.54247 -0.006690 0.003544 -0.016447 1.13585 3.01244 22.49028 -0.011024 0.022043 -0.002018 4.47733 9.77199 20.54247 -0.006690 0.003544 -0.016447 4.74108 7.96274 22.49028 -0.011024 0.022043 -0.002018 1.82689 5.99697 19.97730 -0.026554 -0.018766 0.025159 1.70576 1.92508 21.53296 -0.001579 -0.025616 -0.003498 5.43213 1.04667 19.97730 -0.026554 -0.018766 0.025159 5.31100 6.87537 21.53296 -0.001579 -0.025616 -0.003498 2.63286 5.45889 23.60101 -0.018429 0.021908 0.012806 2.41033 3.14078 18.86914 0.079632 -0.016584 0.031410 6.23809 0.50860 23.60101 -0.018429 0.021908 0.012806 6.01556 8.09108 18.86914 0.079632 -0.016584 0.031410 0.29857 9.50522 23.75806 -0.030798 0.015685 -0.036410 0.40535 7.85067 18.95871 -0.029769 0.020069 0.004570 3.90381 4.55493 23.75806 -0.030798 0.015685 -0.036410 4.01059 2.90038 18.95871 -0.029769 0.020069 0.004570 ----------------------------------------------------------------------------------- total drift: -0.004328 0.006597 -0.003811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5595076314 eV energy without entropy= -504.5436169499 energy(sigma->0) = -504.55156229 d Force = 0.2506922E-03[-0.689E-05, 0.508E-03] d Energy = 0.2626961E-03-0.120E-04 d Force =-0.2779087E+01[-0.278E+01,-0.278E+01] d Ewald =-0.2779087E+01 0.667E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1048818E-02 (-0.1323398E-01) number of electron 319.9999999 magnetization augmentation part 24.2817040 magnetization free energy = -0.499351434361E+03 energy without entropy= -0.499335308349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3073811E-03 (-0.3169121E-03) number of electron 319.9999999 magnetization augmentation part 24.2857406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 0.7700 free energy = -0.499351741743E+03 energy without entropy= -0.499336780258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2507738E-03 (-0.1535254E-03) number of electron 319.9999999 magnetization augmentation part 24.2738798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6311 1.0635 0.1987 free energy = -0.499351992516E+03 energy without entropy= -0.499334032118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3259922E-03 (-0.9553029E-04) number of electron 319.9999999 magnetization augmentation part 24.2833802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 1.9810 0.9777 0.1841 free energy = -0.499351666524E+03 energy without entropy= -0.499336005296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5815964E-06 (-0.1304482E-04) number of electron 319.9999999 magnetization augmentation part 24.2825085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 2.0999 0.1833 0.6081 0.9680 free energy = -0.499351665943E+03 energy without entropy= -0.499335759545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3710134E-05 (-0.1184673E-04) number of electron 319.9999999 magnetization augmentation part 24.2816813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 2.2337 0.9697 0.9697 0.1833 0.2203 free energy = -0.499351669653E+03 energy without entropy= -0.499335526101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5776561E-05 (-0.4339126E-05) number of electron 319.9999999 magnetization augmentation part 24.2816813 magnetization free energy = -0.499351663876E+03 energy without entropy= -0.499335781296E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5524 2 -41.5524 3 -44.5265 4 -44.5265 5 -99.8532 6 -96.0137 7 -99.8532 8 -96.0135 9 -79.6008 10 -75.7084 11 -79.6008 12 -75.7086 13 -79.8453 14 -75.3232 15 -79.8453 16 -75.3229 17 -79.1902 18 -76.1462 19 -79.1902 20 -76.1460 21 -79.5681 22 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0.117E-02 -.448E+02 0.431E+02 -.238E+03 0.492E+02 -.479E+02 0.243E+03 -.443E+01 0.480E+01 -.521E+01 -.214E-03 0.644E-04 0.536E-04 -.323E+02 0.196E+02 -.123E+02 0.385E+02 -.220E+02 0.848E+01 -.627E+01 0.240E+01 0.374E+01 -.458E-04 0.235E-04 0.116E-02 -.448E+02 0.431E+02 -.238E+03 0.492E+02 -.479E+02 0.243E+03 -.443E+01 0.480E+01 -.521E+01 -.214E-03 0.664E-04 0.536E-04 -.323E+02 0.196E+02 -.123E+02 0.385E+02 -.220E+02 0.848E+01 -.627E+01 0.240E+01 0.374E+01 -.463E-04 0.496E-04 0.122E-02 ----------------------------------------------------------------------------------------------- 0.164E+02 0.503E+02 0.887E+02 0.263E-12 0.806E-12 0.218E-12 -.164E+02 -.503E+02 -.889E+02 -.152E-03 -.882E-02 0.229E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10094 9.79071 15.11162 -0.027101 0.006195 0.005678 3.49570 4.84041 15.11162 -0.027101 0.006195 0.005678 6.87677 9.09952 21.20575 0.020807 0.003579 -0.020479 3.27153 4.14922 21.20575 0.020807 0.003579 -0.020479 3.13460 8.12762 18.87311 0.023500 -0.018291 -0.008283 3.86265 1.65008 12.58181 -0.005132 -0.001067 0.026119 6.73984 3.17732 18.87311 0.023500 -0.018291 -0.008283 0.25742 6.60038 12.58181 -0.005132 -0.001067 0.026119 0.77574 2.37200 18.71010 0.020430 -0.039055 -0.020021 6.42249 7.62688 12.38538 -0.005053 0.003603 0.003763 4.38097 7.32229 18.71010 0.020430 -0.039055 -0.020021 2.81725 2.67659 12.38538 -0.005053 0.003603 0.003763 3.19747 8.77505 20.28104 -0.027450 0.009428 0.039663 3.86144 0.59472 11.60029 0.005389 -0.023627 -0.008807 6.80270 3.82475 20.28104 -0.027450 0.009428 0.039663 0.25620 5.54501 11.60029 0.005389 -0.023627 -0.008807 3.03245 9.17588 17.88449 -0.012448 0.009306 -0.015961 3.62323 1.01716 14.00148 0.009894 0.011988 0.003772 6.63768 4.22558 17.88449 -0.012448 0.009306 -0.015961 0.01799 5.96745 14.00148 0.009894 0.011988 0.003772 1.97153 7.19295 18.88490 0.037774 0.044979 -0.008212 5.20975 2.33627 12.69208 -0.018655 -0.001984 0.002078 5.57677 2.24265 18.88490 0.037774 0.044979 -0.008212 1.60452 7.28656 12.69208 -0.018655 -0.001984 0.002078 1.32057 0.77961 16.37182 0.014689 -0.030458 0.005131 5.38382 8.92025 14.32597 -0.012255 0.009724 0.024237 4.92580 5.72991 16.37182 0.014689 -0.030458 0.005131 1.77859 3.96996 14.32597 -0.012255 0.009724 0.024237 2.12817 4.94835 16.87434 -0.002902 0.002470 -0.010134 4.84613 4.77805 13.67296 -0.001533 0.006634 0.016414 5.73341 9.89864 16.87434 -0.002902 0.002470 -0.010134 1.24089 9.72834 13.67296 -0.001533 0.006634 0.016414 0.54860 7.82875 15.80419 0.002680 0.002750 0.008198 6.62374 1.92837 14.74074 -0.012392 0.004317 -0.014080 4.15384 2.87845 15.80419 0.002680 0.002750 0.008198 3.01851 6.87866 14.74074 -0.012392 0.004317 -0.014080 1.14776 0.60377 20.58415 -0.000907 0.019543 -0.027267 1.27737 7.93114 21.92252 0.026086 -0.005527 -0.012656 4.75300 5.55406 20.58415 -0.000907 0.019543 -0.027267 4.88261 2.98084 21.92252 0.026086 -0.005527 -0.012656 1.66899 5.39402 20.77764 -0.005565 0.026993 0.001186 1.96907 2.72330 22.08204 0.039704 0.007428 0.007489 5.27423 0.44373 20.77764 -0.005565 0.026993 0.001186 5.57430 7.67359 22.08204 0.039704 0.007428 0.007489 3.40787 5.11031 23.12775 0.010888 -0.036081 0.027378 3.20611 3.21216 19.44790 -0.005453 -0.003168 -0.007009 7.01310 0.16001 23.12775 0.010888 -0.036081 0.027378 6.81135 8.16246 19.44790 -0.005453 -0.003168 -0.007009 1.05613 1.41906 17.05886 -0.023220 -0.000232 0.017462 5.70522 8.40584 13.49181 0.007133 -0.008089 -0.020866 4.66136 6.36935 17.05886 -0.023220 -0.000232 0.017462 2.09998 3.45555 13.49181 0.007133 -0.008089 -0.020866 1.96617 0.18285 16.80308 -0.014084 0.016027 0.001152 4.70495 9.61464 14.05391 0.014872 -0.007555 -0.006942 5.57140 5.13315 16.80308 -0.014084 0.016027 0.001152 1.09972 4.66435 14.05391 0.014872 -0.007555 -0.006942 1.38937 4.46419 16.45394 -0.004188 -0.005875 -0.009240 5.72637 5.24122 13.76424 0.012938 0.012108 0.017870 4.99461 9.41449 16.45394 -0.004188 -0.005875 -0.009240 2.12114 0.29092 13.76424 0.012938 0.012108 0.017870 1.78318 5.85472 16.99727 -0.026770 0.008744 -0.029783 4.98416 3.97438 13.10019 -0.002077 -0.017167 -0.012848 5.38842 0.90442 16.99727 -0.026770 0.008744 -0.029783 1.37893 8.92467 13.10019 -0.002077 -0.017167 -0.012848 1.50683 7.77470 15.56403 -0.005632 0.002025 -0.006294 6.06774 2.04188 13.85366 0.009945 -0.007062 0.005611 5.11207 2.82440 15.56403 -0.005632 0.002025 -0.006294 2.46250 6.99218 13.85366 0.009945 -0.007062 0.005611 0.18232 7.12055 15.16267 -0.008830 -0.014941 0.005072 0.23269 2.44930 14.58672 -0.000533 -0.002242 -0.004736 3.78755 2.17026 15.16267 -0.008830 -0.014941 0.005072 3.83793 7.39959 14.58672 -0.000533 -0.002242 -0.004736 0.95843 1.19172 19.77582 0.009512 0.008292 0.012362 1.17957 6.97183 21.70135 -0.006119 -0.004589 0.003187 4.56367 6.14202 19.77582 0.009512 0.008292 0.012362 4.78480 2.02153 21.70135 -0.006119 -0.004589 0.003187 1.96699 0.07807 20.35275 0.011170 -0.006691 -0.017018 2.08026 8.18888 21.37385 -0.009065 0.012719 0.022277 5.57223 5.02836 20.35275 0.011170 -0.006691 -0.017018 5.68550 3.23859 21.37385 -0.009065 0.012719 0.022277 0.87142 4.82155 20.54234 -0.002659 0.007117 -0.015764 1.13649 3.01351 22.48976 -0.013185 0.020711 -0.001661 4.47666 9.77184 20.54234 -0.002659 0.007117 -0.015764 4.74172 7.96381 22.48976 -0.013185 0.020711 -0.001661 1.82607 5.99767 19.97832 -0.024680 -0.018387 0.015635 1.70624 1.92476 21.53347 -0.002638 -0.025494 -0.003311 5.43130 1.04738 19.97832 -0.024680 -0.018387 0.015635 5.31147 6.87506 21.53347 -0.002638 -0.025494 -0.003311 2.63301 5.45937 23.60162 -0.013061 0.019461 0.008662 2.41084 3.14018 18.86960 0.068702 -0.018378 0.017808 6.23824 0.50908 23.60162 -0.013061 0.019461 0.008662 6.01607 8.09048 18.86960 0.068702 -0.018378 0.017808 0.29786 9.50482 23.75816 -0.017645 0.000448 -0.020176 0.40646 7.85165 18.95898 -0.034883 0.019370 0.003345 3.90310 4.55453 23.75816 -0.017645 0.000448 -0.020176 4.01170 2.90136 18.95898 -0.034883 0.019370 0.003345 ----------------------------------------------------------------------------------- total drift: -0.002922 0.001967 0.004021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5608376670 eV energy without entropy= -504.5449550870 energy(sigma->0) = -504.55289638 d Force = 0.1323671E-02[ 0.108E-02, 0.156E-02] d Energy = 0.1330036E-02-0.636E-05 d Force =-0.3409430E+01[-0.341E+01,-0.341E+01] d Ewald =-0.3409429E+01-0.378E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001330 1 .order -0.001324 -0.001565 -0.001083 (g-gl).g = 0.679E-02 g.g = 0.678E-02 gl.gl = 0.543E-02 g(Force) = 0.678E-02 g(Stress)= 0.000E+00 ortho =-0.276E-04 gamma = 1.25156 trial = 0.23207 opt step = 0.75300 (harmonic = 0.75300) maximal distance =0.00403906 next E = -504.562046 (d E = -0.00254) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8384647E-04 (-0.6660845E-01) number of electron 320.0000001 magnetization augmentation part 24.2807411 magnetization free energy = -0.499351585806E+03 energy without entropy= -0.499335189274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1435462E-02 (-0.1459829E-02) number of electron 320.0000001 magnetization augmentation part 24.2893572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 0.8552 free energy = -0.499353021268E+03 energy without entropy= -0.499339119507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1219109E-02 (-0.1109719E-03) number of electron 320.0000001 magnetization augmentation part 24.2617037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6388 1.0693 0.2082 free energy = -0.499354240377E+03 energy without entropy= -0.499334031758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1493592E-02 (-0.6802526E-04) number of electron 320.0000001 magnetization augmentation part 24.2848971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 1.9682 0.9791 0.1881 free energy = -0.499352746785E+03 energy without entropy= -0.499337461041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1110484E-04 (-0.3143523E-04) number of electron 320.0000001 magnetization augmentation part 24.2818702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0330 2.1453 0.8997 0.8997 0.1874 free energy = -0.499352735680E+03 energy without entropy= -0.499336642256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1193994E-04 (-0.2792744E-04) number of electron 320.0000001 magnetization augmentation part 24.2825603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 2.2147 0.9670 0.9670 0.1871 0.2694 free energy = -0.499352747620E+03 energy without entropy= -0.499336808710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1367409E-04 (-0.2612102E-04) number of electron 320.0000001 magnetization augmentation part 24.2827420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 2.4598 1.1651 1.1651 0.7534 0.1874 0.2041 free energy = -0.499352733946E+03 energy without entropy= -0.499336839651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1746732E-05 (-0.2013955E-05) number of electron 320.0000001 magnetization augmentation part 24.2827420 magnetization free energy = -0.499352732199E+03 energy without entropy= -0.499336798639E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5480 2 -41.5480 3 -44.5306 4 -44.5306 5 -99.8510 6 -96.0165 7 -99.8510 8 -96.0163 9 -79.6108 10 -75.7169 11 -79.6108 12 -75.7169 13 -79.8543 14 -75.3167 15 -79.8543 16 -75.3167 17 -79.1734 18 -76.1492 19 -79.1734 20 -76.1492 21 -79.5599 22 -75.9657 23 -79.5599 24 -75.9658 25 -78.3680 26 -77.0588 27 -78.3680 28 -77.0588 29 -78.6952 30 -76.5316 31 -78.6952 32 -76.5316 33 -77.4820 34 -77.3767 35 -77.4820 36 -77.3767 37 -80.5413 38 -80.5891 39 -80.5413 40 -80.5891 41 -80.4870 42 -80.8254 43 -80.4870 44 -80.8254 45 -81.7392 46 -79.8080 47 -81.7392 48 -79.8080 49 -42.3063 50 -39.6162 51 -42.3063 52 -39.6162 53 -42.0921 54 -40.1507 55 -42.0921 56 -40.1507 57 -42.4114 58 -39.7923 59 -42.4114 60 -39.7923 61 -42.4660 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----------------------------------------------------------------------------------------------- 0.158E+02 0.492E+02 0.890E+02 -.455E-12 -.497E-13 0.468E-11 -.158E+02 -.492E+02 -.891E+02 -.514E-03 -.100E-01 0.113E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10062 9.78949 15.11276 -0.028055 0.015455 0.002275 3.49539 4.83920 15.11276 -0.028055 0.015455 0.002275 6.87594 9.09892 21.20450 0.036396 0.012222 -0.011988 3.27071 4.14863 21.20450 0.036396 0.012222 -0.011988 3.13653 8.12761 18.87365 -0.044776 0.051511 -0.107747 3.86192 1.65069 12.58289 0.023004 -0.085177 -0.024885 6.74177 3.17732 18.87365 -0.044776 0.051511 -0.107747 0.25668 6.60098 12.58289 0.023004 -0.085177 -0.024885 0.77588 2.37132 18.71028 0.063906 -0.052009 -0.017685 6.42191 7.62655 12.38611 -0.018415 0.013480 -0.002774 4.38111 7.32162 18.71028 0.063906 -0.052009 -0.017685 2.81668 2.67626 12.38611 -0.018415 0.013480 -0.002774 3.19702 8.77395 20.28074 -0.000080 0.028790 0.067741 3.86115 0.59366 11.60087 0.003139 0.036421 0.047447 6.80225 3.82366 20.28074 -0.000080 0.028790 0.067741 0.25592 5.54395 11.60087 0.003139 0.036421 0.047447 3.03448 9.17647 17.88358 0.006502 -0.033221 0.041522 3.62378 1.01755 14.00281 0.005496 0.017608 -0.003117 6.63972 4.22618 17.88358 0.006502 -0.033221 0.041522 0.01855 5.96785 14.00281 0.005496 0.017608 -0.003117 1.97245 7.19507 18.88282 0.017301 0.014435 0.011281 5.20933 2.33708 12.69172 -0.020887 -0.003421 0.008407 5.57769 2.24477 18.88282 0.017301 0.014435 0.011281 1.60409 7.28737 12.69172 -0.020887 -0.003421 0.008407 1.32017 0.77921 16.37224 -0.001930 -0.012947 0.004818 5.38478 8.92047 14.32456 -0.014791 0.005503 0.059286 4.92540 5.72950 16.37224 -0.001930 -0.012947 0.004818 1.77955 3.97018 14.32456 -0.014791 0.005503 0.059286 2.12674 4.94891 16.87367 -0.002803 0.016175 -0.009741 4.84589 4.77813 13.67400 -0.000786 -0.003911 0.012129 5.73198 9.89920 16.87367 -0.002803 0.016175 -0.009741 1.24066 9.72842 13.67400 -0.000786 -0.003911 0.012129 0.54820 7.82804 15.80524 -0.018389 0.000952 0.005335 6.62374 1.92720 14.74100 0.011822 0.050967 -0.066351 4.15343 2.87775 15.80524 -0.018389 0.000952 0.005335 3.01850 6.87750 14.74100 0.011822 0.050967 -0.066351 1.14913 0.60376 20.58209 -0.001104 0.026083 -0.029972 1.27776 7.93092 21.92282 0.014523 -0.020432 -0.009145 4.75437 5.55406 20.58209 -0.001104 0.026083 -0.029972 4.88299 2.98062 21.92282 0.014523 -0.020432 -0.009145 1.66782 5.39369 20.77798 -0.015345 0.022309 0.007073 1.97036 2.72286 22.08277 0.041774 0.005205 0.001795 5.27305 0.44339 20.77798 -0.015345 0.022309 0.007073 5.57560 7.67315 22.08277 0.041774 0.005205 0.001795 3.40656 5.10793 23.12837 -0.029666 0.004953 -0.006590 3.20673 3.21172 19.44789 0.032743 -0.002952 0.015768 7.01180 0.15763 23.12837 -0.029666 0.004953 -0.006590 6.81196 8.16201 19.44789 0.032743 -0.002952 0.015768 1.05352 1.41789 17.05943 -0.017425 -0.008241 0.008974 5.70529 8.40479 13.49190 0.010804 -0.010454 -0.040684 4.65875 6.36818 17.05943 -0.017425 -0.008241 0.008974 2.10006 3.45449 13.49190 0.010804 -0.010454 -0.040684 1.96560 0.18308 16.80374 0.000174 0.004001 0.012056 4.70539 9.61385 14.05355 0.007721 0.003815 -0.016186 5.57084 5.13338 16.80374 0.000174 0.004001 0.012056 1.10016 4.66355 14.05355 0.007721 0.003815 -0.016186 1.38909 4.46350 16.45290 -0.008795 -0.009007 -0.008231 5.72605 5.24084 13.76651 0.016014 0.014125 0.015202 4.99432 9.41380 16.45290 -0.008795 -0.009007 -0.008231 2.12081 0.29055 13.76651 0.016014 0.014125 0.015202 1.78041 5.85546 16.99396 -0.020837 -0.002019 -0.030759 4.98422 3.97482 13.10038 -0.002662 -0.010097 -0.007711 5.38564 0.90516 16.99396 -0.020837 -0.002019 -0.030759 1.37899 8.92511 13.10038 -0.002662 -0.010097 -0.007711 1.50549 7.77592 15.56273 0.014567 -0.003249 -0.006718 6.06739 2.04233 13.85214 0.023417 -0.018835 0.040264 5.11072 2.82563 15.56273 0.014567 -0.003249 -0.006718 2.46215 6.99262 13.85214 0.023417 -0.018835 0.040264 0.18156 7.11932 15.16390 -0.003988 -0.008472 0.009000 0.23283 2.45006 14.58600 -0.044934 -0.037868 0.010071 3.78679 2.16902 15.16390 -0.003988 -0.008472 0.009000 3.83807 7.40036 14.58600 -0.044934 -0.037868 0.010071 0.96065 1.19452 19.77485 0.005324 -0.004765 0.022299 1.18009 6.97151 21.70038 -0.005653 0.009867 0.010387 4.56588 6.14481 19.77485 0.005324 -0.004765 0.022299 4.78533 2.02121 21.70038 -0.005653 0.009867 0.010387 1.96830 0.07859 20.34920 0.002020 -0.007353 -0.008784 2.08133 8.18905 21.37614 -0.006795 0.015522 0.012724 5.57353 5.02888 20.34920 0.002020 -0.007353 -0.008784 5.68656 3.23875 21.37614 -0.006795 0.015522 0.012724 0.86992 4.82123 20.54204 0.006363 0.014975 -0.014000 1.13793 3.01591 22.48859 -0.018181 0.017675 -0.000291 4.47516 9.77152 20.54204 0.006363 0.014975 -0.014000 4.74317 7.96621 22.48859 -0.018181 0.017675 -0.000291 1.82422 5.99925 19.98063 -0.020516 -0.017750 -0.005219 1.70729 1.92406 21.53462 -0.004979 -0.025030 -0.002412 5.42946 1.04895 19.98063 -0.020516 -0.017750 -0.005219 5.31253 6.87435 21.53462 -0.004979 -0.025030 -0.002412 2.63335 5.46045 23.60297 -0.000960 0.013907 -0.000304 2.41199 3.13883 18.87062 0.044269 -0.022561 -0.012426 6.23859 0.51015 23.60297 -0.000960 0.013907 -0.000304 6.01722 8.08912 18.87062 0.044269 -0.022561 -0.012426 0.29627 9.50393 23.75839 0.012345 -0.033907 0.016895 0.40895 7.85385 18.95957 -0.046871 0.017721 0.000974 3.90150 4.55364 23.75839 0.012345 -0.033907 0.016895 4.01418 2.90355 18.95957 -0.046871 0.017721 0.000974 ----------------------------------------------------------------------------------- total drift: -0.003429 0.001227 0.001901 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5620286074 eV energy without entropy= -504.5460950476 energy(sigma->0) = -504.55406183 d Force = 0.1186452E-02[-0.571E-04, 0.243E-02] d Energy = 0.1190940E-02-0.449E-05 d Force =-0.7643219E+01[-0.764E+01,-0.765E+01] d Ewald =-0.7643221E+01 0.268E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.9023722E-03 (-0.1554321E-01) number of electron 320.0000002 magnetization augmentation part 24.2832411 magnetization free energy = -0.499353636318E+03 energy without entropy= -0.499337855797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3171562E-03 (-0.3462351E-03) number of electron 320.0000002 magnetization augmentation part 24.2803043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 1.0103 free energy = -0.499353953474E+03 energy without entropy= -0.499337453161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2505933E-03 (-0.2262714E-04) number of electron 320.0000002 magnetization augmentation part 24.2914725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6833 1.1358 0.2308 free energy = -0.499354204068E+03 energy without entropy= -0.499340917545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2902311E-03 (-0.1209616E-04) number of electron 320.0000002 magnetization augmentation part 24.2818245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0238 1.8978 0.9731 0.2005 free energy = -0.499353913836E+03 energy without entropy= -0.499337768840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.9647920E-07 (-0.5820740E-05) number of electron 320.0000002 magnetization augmentation part 24.2818245 magnetization free energy = -0.499353913740E+03 energy without entropy= -0.499338046320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5471 2 -41.5470 3 -44.5319 4 -44.5319 5 -99.8507 6 -96.0162 7 -99.8507 8 -96.0168 9 -79.6077 10 -75.7141 11 -79.6077 12 -75.7128 13 -79.8510 14 -75.3188 15 -79.8510 16 -75.3206 17 -79.1799 18 -76.1495 19 -79.1799 20 -76.1496 21 -79.5588 22 -75.9632 23 -79.5588 24 -75.9643 25 -78.3689 26 -77.0569 27 -78.3689 28 -77.0568 29 -78.6957 30 -76.5307 31 -78.6957 32 -76.5308 33 -77.4815 34 -77.3762 35 -77.4815 36 -77.3762 37 -80.5388 38 -80.5885 39 -80.5388 40 -80.5885 41 -80.4892 42 -80.8247 43 -80.4892 44 -80.8247 45 -81.7391 46 -79.8106 47 -81.7391 48 -79.8106 49 -42.3040 50 -39.6095 51 -42.3040 52 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0.865E+01 -.628E+01 0.237E+01 0.374E+01 -.566E-03 0.185E-03 0.680E-03 ----------------------------------------------------------------------------------------------- 0.155E+02 0.486E+02 0.887E+02 0.711E-13 -.156E-12 0.131E-11 -.155E+02 -.486E+02 -.889E+02 0.286E-02 0.646E-02 0.143E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10025 9.78910 15.11326 -0.026540 0.017648 -0.001250 3.49502 4.83880 15.11326 -0.026540 0.017648 -0.001250 6.87589 9.09877 21.20387 0.040389 0.016793 -0.007076 3.27065 4.14848 21.20387 0.040389 0.016793 -0.007076 3.13699 8.12804 18.87300 -0.024098 0.013880 -0.062341 3.86179 1.65025 12.58314 0.015897 -0.045237 -0.011033 6.74222 3.17774 18.87300 -0.024098 0.013880 -0.062341 0.25655 6.60054 12.58314 0.015897 -0.045237 -0.011033 0.77646 2.37061 18.71020 0.045821 -0.028552 -0.018136 6.42152 7.62653 12.38640 -0.009147 -0.000163 -0.002959 4.38170 7.32091 18.71020 0.045821 -0.028552 -0.018136 2.81628 2.67623 12.38640 -0.009147 -0.000163 -0.002959 3.19683 8.77372 20.28118 0.009336 0.028997 0.046479 3.86106 0.59350 11.60151 0.002057 0.018656 0.032845 6.80206 3.82343 20.28118 0.009336 0.028997 0.046479 0.25582 5.54380 11.60151 0.002057 0.018656 0.032845 3.03541 9.17645 17.88353 0.008305 -0.003635 0.017804 3.62407 1.01787 14.00336 0.002072 0.012520 -0.004101 6.64064 4.22616 17.88353 0.008305 -0.003635 0.017804 0.01883 5.96816 14.00336 0.002072 0.012520 -0.004101 1.97298 7.19609 18.88203 0.004827 0.002277 0.012753 5.20897 2.33739 12.69163 -0.021151 -0.006837 0.007706 5.57822 2.24580 18.88203 0.004827 0.002277 0.012753 1.60374 7.28769 12.69163 -0.021151 -0.006837 0.007706 1.31998 0.77893 16.37246 -0.010729 -0.002987 0.005646 5.38507 8.92061 14.32444 -0.012185 -0.004094 0.053540 4.92521 5.72922 16.37246 -0.010729 -0.002987 0.005646 1.77983 3.97032 14.32444 -0.012185 -0.004094 0.053540 2.12611 4.94928 16.87331 -0.006862 0.015198 -0.011233 4.84579 4.77813 13.67454 0.005980 -0.007823 0.008708 5.73134 9.89957 16.87331 -0.006862 0.015198 -0.011233 1.24055 9.72843 13.67454 0.005980 -0.007823 0.008708 0.54787 7.82775 15.80574 -0.013837 -0.000834 0.002075 6.62383 1.92713 14.74056 0.000125 0.044620 -0.060990 4.15311 2.87746 15.80574 -0.013837 -0.000834 0.002075 3.01860 6.87742 14.74056 0.000125 0.044620 -0.060990 1.14971 0.60397 20.58096 0.003197 0.015526 -0.014155 1.27804 7.93066 21.92287 0.002585 -0.016206 0.000179 4.75494 5.55427 20.58096 0.003197 0.015526 -0.014155 4.88328 2.98036 21.92287 0.002585 -0.016206 0.000179 1.66719 5.39373 20.77817 -0.014941 0.019550 0.009728 1.97126 2.72272 22.08309 0.019552 0.001059 0.002978 5.27243 0.44344 20.77817 -0.014941 0.019550 0.009728 5.57649 7.67301 22.08309 0.019552 0.001059 0.002978 3.40577 5.10695 23.12858 -0.028409 0.008023 -0.008894 3.20726 3.21150 19.44801 0.032224 0.001971 0.028941 7.01100 0.15666 23.12858 -0.028409 0.008023 -0.008894 6.81250 8.16180 19.44801 0.032224 0.001971 0.028941 1.05226 1.41732 17.05975 -0.013829 -0.012809 0.004953 5.70541 8.40425 13.49160 0.011401 -0.007294 -0.034506 4.65750 6.36761 17.05975 -0.013829 -0.012809 0.004953 2.10018 3.45395 13.49160 0.011401 -0.007294 -0.034506 1.96536 0.18322 16.80412 0.005916 -0.000603 0.015228 4.70564 9.61354 14.05326 0.005185 0.007571 -0.015921 5.57060 5.13351 16.80412 0.005916 -0.000603 0.015228 1.10041 4.66324 14.05326 0.005185 0.007571 -0.015921 1.38889 4.46313 16.45238 -0.004733 -0.007695 -0.006603 5.72604 5.24080 13.76759 0.011050 0.011519 0.013465 4.99413 9.41343 16.45238 -0.004733 -0.007695 -0.006603 2.12081 0.29051 13.76759 0.011050 0.011519 0.013465 1.77906 5.85576 16.99230 -0.019633 -0.001857 -0.030182 4.98423 3.97493 13.10040 -0.004154 -0.004567 -0.002524 5.38429 0.90546 16.99230 -0.019633 -0.001857 -0.030182 1.37899 8.92522 13.10040 -0.004154 -0.004567 -0.002524 1.50503 7.77642 15.56212 0.010688 -0.004172 -0.004686 6.06743 2.04236 13.85182 0.022503 -0.019343 0.039227 5.11027 2.82613 15.56212 0.010688 -0.004172 -0.004686 2.46220 6.99266 13.85182 0.022503 -0.019343 0.039227 0.18120 7.11872 15.16449 -0.002368 -0.005112 0.009252 0.23253 2.45008 14.58577 -0.033257 -0.031972 0.008041 3.78643 2.16843 15.16449 -0.002368 -0.005112 0.009252 3.83776 7.40037 14.58577 -0.033257 -0.031972 0.008041 0.96164 1.19567 19.77463 -0.000157 0.000379 0.012676 1.18027 6.97145 21.70005 -0.005196 0.006717 0.010208 4.56687 6.14596 19.77463 -0.000157 0.000379 0.012676 4.78550 2.02116 21.70005 -0.005196 0.006717 0.010208 1.96887 0.07875 20.34761 -0.002217 -0.006866 -0.003892 2.08173 8.18924 21.37722 0.001281 0.016630 0.003310 5.57411 5.02904 20.34761 -0.002217 -0.006866 -0.003892 5.68696 3.23895 21.37722 0.001281 0.016630 0.003310 0.86933 4.82121 20.54180 0.005224 0.013951 -0.012460 1.13840 3.01708 22.48808 -0.001313 0.010646 -0.009181 4.47457 9.77151 20.54180 0.005224 0.013951 -0.012460 4.74364 7.96737 22.48808 -0.001313 0.010646 -0.009181 1.82326 5.99977 19.98158 -0.016771 -0.015730 -0.013358 1.70770 1.92355 21.53509 -0.002240 -0.015901 0.002746 5.42850 1.04948 19.98158 -0.016771 -0.015730 -0.013358 5.31294 6.87384 21.53509 -0.002240 -0.015901 0.002746 2.63349 5.46102 23.60355 0.000207 0.012976 -0.001311 2.41284 3.13807 18.87096 0.031061 -0.023971 -0.021879 6.23872 0.51073 23.60355 0.000207 0.012976 -0.001311 6.01807 8.08836 18.87096 0.031061 -0.023971 -0.021879 0.29569 9.50328 23.75862 0.012339 -0.034522 0.017472 0.40962 7.85493 18.95983 -0.035453 0.011676 -0.007285 3.90093 4.55298 23.75862 0.012339 -0.034522 0.017472 4.01486 2.90464 18.95983 -0.035453 0.011676 -0.007285 ----------------------------------------------------------------------------------- total drift: -0.005625 0.002703 -0.005431 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5632669030 eV energy without entropy= -504.5473994832 energy(sigma->0) = -504.55533319 d Force = 0.1223288E-02[ 0.990E-03, 0.146E-02] d Energy = 0.1238296E-02-0.150E-04 d Force =-0.4093102E+01[-0.409E+01,-0.409E+01] d Ewald =-0.4093101E+01-0.974E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001238 1 .order -0.001223 -0.001457 -0.000990 (g-gl).g = 0.882E-02 g.g = 0.869E-02 gl.gl = 0.678E-02 g(Force) = 0.869E-02 g(Stress)= 0.000E+00 ortho =-0.110E-03 gamma = 1.30204 trial = 0.17039 opt step = 0.53206 (harmonic = 0.53206) maximal distance =0.00364272 next E = -504.564303 (d E = -0.00227) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2018191E-03 (-0.7001726E-01) number of electron 320.0000003 magnetization augmentation part 24.2841886 magnetization free energy = -0.499353712017E+03 energy without entropy= -0.499338149260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1478483E-02 (-0.1659518E-02) number of electron 320.0000003 magnetization augmentation part 24.2785498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 0.9366 free energy = -0.499355190501E+03 energy without entropy= -0.499338315150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1257639E-02 (-0.1397104E-02) number of electron 320.0000003 magnetization augmentation part 24.2954763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 1.1517 0.2801 free energy = -0.499356448140E+03 energy without entropy= -0.499344747496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1444260E-02 (-0.1663172E-03) number of electron 320.0000003 magnetization augmentation part 24.2811157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6952 1.2549 0.5397 0.2910 free energy = -0.499355003879E+03 energy without entropy= -0.499338698937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1058917E-03 (-0.2925001E-03) number of electron 320.0000003 magnetization augmentation part 24.2877724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8671 2.0279 0.9604 0.2714 0.2085 free energy = -0.499355109771E+03 energy without entropy= -0.499340668116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1468213E-03 (-0.2537298E-04) number of electron 320.0000003 magnetization augmentation part 24.2824419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 2.2026 1.0254 1.0254 0.2925 0.2069 free energy = -0.499354962950E+03 energy without entropy= -0.499338958711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5399972E-05 (-0.5703570E-04) number of electron 320.0000003 magnetization augmentation part 24.2839982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 2.2933 1.1852 1.1852 0.7496 0.2982 0.2069 free energy = -0.499354957550E+03 energy without entropy= -0.499339384597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1184265E-04 (-0.1427408E-04) number of electron 320.0000003 magnetization augmentation part 24.2829394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 2.3748 1.2181 1.2181 0.7549 0.7549 0.2989 0.2068 free energy = -0.499354945707E+03 energy without entropy= -0.499339074660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8612114E-06 (-0.2744945E-05) number of electron 320.0000003 magnetization augmentation part 24.2829394 magnetization free energy = -0.499354946568E+03 energy without entropy= -0.499339237888E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5441 2 -41.5441 3 -44.5342 4 -44.5342 5 -99.8498 6 -96.0160 7 -99.8498 8 -96.0152 9 -79.6032 10 -75.7066 11 -79.6032 12 -75.7077 13 -79.8434 14 -75.3278 15 -79.8434 16 -75.3263 17 -79.1950 18 -76.1503 19 -79.1950 20 -76.1501 21 -79.5537 22 -75.9596 23 -79.5537 24 -75.9585 25 -78.3708 26 -77.0513 27 -78.3707 28 -77.0514 29 -78.6944 30 -76.5275 31 -78.6944 32 -76.5274 33 -77.4814 34 -77.3724 35 -77.4814 36 -77.3723 37 -80.5291 38 -80.5858 39 -80.5291 40 -80.5858 41 -80.4932 42 -80.8233 43 -80.4932 44 -80.8233 45 -81.7372 46 -79.8169 47 -81.7372 48 -79.8169 49 -42.2996 50 -39.5931 51 -42.2996 52 -39.5933 53 -42.1060 54 -40.1562 55 -42.1060 56 -40.1562 57 -42.4071 58 -39.7880 59 -42.4071 60 -39.7880 61 -42.4623 62 -39.7262 63 -42.4623 64 -39.7261 65 -41.1707 66 -39.5915 67 -41.1708 68 -39.5913 69 -40.2246 70 -41.1302 71 -40.2247 72 -41.1301 73 -43.3307 74 -44.1419 75 -43.3307 76 -44.1419 77 -43.8038 78 -43.7781 79 -43.8038 80 -43.7781 81 -43.5243 82 -44.9185 83 -43.5243 84 -44.9185 85 -43.4593 86 -43.8008 87 -43.4593 88 -43.8008 89 -45.5884 90 -43.2294 91 -45.5884 92 -43.2294 93 -45.4776 94 -43.0712 95 -45.4776 96 -43.0712 E-fermi : -1.8403 XC(G=0): -4.3239 alpha+bet : -3.1374 Fermi energy: -1.8402970573 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2966 2.00000 2 -28.2801 2.00000 3 -26.4137 2.00000 4 -26.4068 2.00000 5 -25.6021 2.00000 6 -25.5557 2.00000 7 -25.3705 2.00000 8 -25.3448 2.00000 9 -25.2089 2.00000 10 -25.0235 2.00000 11 -24.9364 2.00000 12 -24.9128 2.00000 13 -24.4828 2.00000 14 -24.4765 2.00000 15 -24.4266 2.00000 16 -24.4066 2.00000 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0.864E+01 -.630E+01 0.236E+01 0.375E+01 0.111E-04 0.417E-04 0.167E-02 ----------------------------------------------------------------------------------------------- 0.148E+02 0.473E+02 0.879E+02 0.348E-12 -.110E-12 -.185E-11 -.148E+02 -.473E+02 -.883E+02 0.109E-03 0.258E-02 0.402E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09948 9.78827 15.11433 -0.023685 0.022277 -0.009690 3.49424 4.83797 15.11433 -0.023685 0.022277 -0.009690 6.87578 9.09845 21.20254 0.048737 0.026423 0.003218 3.27054 4.14815 21.20254 0.048737 0.026423 0.003218 3.13795 8.12894 18.87161 0.019815 -0.067461 0.036738 3.86152 1.64931 12.58369 0.000248 0.040997 0.018534 6.74319 3.17864 18.87161 0.019815 -0.067461 0.036738 0.25629 6.59960 12.58369 0.000248 0.040997 0.018534 0.77771 2.36910 18.71005 0.009811 0.019360 -0.020771 6.42068 7.62647 12.38702 0.010622 -0.030962 -0.001051 4.38294 7.31939 18.71005 0.009811 0.019360 -0.020771 2.81544 2.67617 12.38702 0.010622 -0.030962 -0.001051 3.19643 8.77323 20.28209 0.029589 0.029942 0.002372 3.86085 0.59318 11.60286 -0.000084 -0.017214 0.005168 6.80166 3.82294 20.28209 0.029589 0.029942 0.002372 0.25562 5.54348 11.60286 -0.000084 -0.017214 0.005168 3.03736 9.17641 17.88343 0.013580 0.059269 -0.033277 3.62466 1.01853 14.00451 -0.004135 0.002614 -0.004211 6.64260 4.22612 17.88343 0.013580 0.059269 -0.033277 0.01943 5.96883 14.00451 -0.004135 0.002614 -0.004211 1.97412 7.19826 18.88035 -0.021594 -0.021632 0.012756 5.20822 2.33806 12.69145 -0.024020 -0.014343 0.006699 5.57935 2.24796 18.88035 -0.021594 -0.021632 0.012756 1.60299 7.28836 12.69145 -0.024020 -0.014343 0.006699 1.31958 0.77834 16.37292 -0.029802 0.017738 0.009023 5.38568 8.92090 14.32420 -0.006322 -0.023373 0.042661 4.92482 5.72863 16.37292 -0.029802 0.017738 0.009023 1.78045 3.97061 14.32420 -0.006322 -0.023373 0.042661 2.12476 4.95007 16.87254 -0.015646 0.013492 -0.014586 4.84556 4.77814 13.67568 0.020140 -0.016319 0.003136 5.73000 9.90036 16.87254 -0.015646 0.013492 -0.014586 1.24033 9.72843 13.67568 0.020140 -0.016319 0.003136 0.54719 7.82713 15.80679 -0.004618 -0.004880 -0.002602 6.62403 1.92697 14.73964 -0.023656 0.031104 -0.051629 4.15242 2.87683 15.80679 -0.004618 -0.004880 -0.002602 3.01880 6.87726 14.73964 -0.023656 0.031104 -0.051629 1.15093 0.60442 20.57857 0.013191 -0.005560 0.015802 1.27864 7.93010 21.92297 -0.022739 -0.007025 0.021191 4.75616 5.55472 20.57857 0.013191 -0.005560 0.015802 4.88388 2.97980 21.92297 -0.022739 -0.007025 0.021191 1.66587 5.39382 20.77860 -0.014506 0.014948 0.015518 1.97316 2.72241 22.08378 -0.026958 -0.007622 0.006459 5.27110 0.44352 20.77860 -0.014506 0.014948 0.015518 5.57840 7.67271 22.08378 -0.026958 -0.007622 0.006459 3.40407 5.10489 23.12902 -0.028385 0.012466 -0.014356 3.20839 3.21105 19.44827 0.030631 0.011915 0.055664 7.00931 0.15459 23.12902 -0.028385 0.012466 -0.014356 6.81363 8.16135 19.44827 0.030631 0.011915 0.055664 1.04960 1.41612 17.06043 -0.006332 -0.022836 -0.003952 5.70567 8.40311 13.49097 0.012822 -0.000661 -0.021818 4.65483 6.36641 17.06043 -0.006332 -0.022836 -0.003952 2.10044 3.45282 13.49097 0.012822 -0.000661 -0.021818 1.96486 0.18350 16.80493 0.017892 -0.010282 0.021757 4.70618 9.61289 14.05265 -0.000286 0.015833 -0.015712 5.57009 5.13379 16.80493 0.017892 -0.010282 0.021757 1.10094 4.66259 14.05265 -0.000286 0.015833 -0.015712 1.38848 4.46235 16.45129 0.003393 -0.005075 -0.004003 5.72603 5.24071 13.76991 0.000434 0.005989 0.009658 4.99372 9.41264 16.45129 0.003393 -0.005075 -0.004003 2.12079 0.29042 13.76991 0.000434 0.005989 0.009658 1.77618 5.85639 16.98877 -0.017475 -0.001035 -0.029319 4.98424 3.97515 13.10044 -0.007373 0.007134 0.008420 5.38142 0.90609 16.98877 -0.017475 -0.001035 -0.029319 1.37900 8.92545 13.10044 -0.007373 0.007134 0.008420 1.50407 7.77748 15.56083 0.002304 -0.006275 -0.000774 6.06752 2.04244 13.85115 0.020738 -0.020478 0.037011 5.10931 2.82718 15.56083 0.002304 -0.006275 -0.000774 2.46229 6.99273 13.85115 0.020738 -0.020478 0.037011 0.18044 7.11746 15.16575 0.000761 0.001608 0.009212 0.23187 2.45011 14.58529 -0.008305 -0.019184 0.003101 3.78568 2.16716 15.16575 0.000761 0.001608 0.009212 3.83711 7.40041 14.58529 -0.008305 -0.019184 0.003101 0.96373 1.19811 19.77415 -0.011590 0.011200 -0.007868 1.18064 6.97133 21.69935 -0.004188 -0.000243 0.009514 4.56897 6.14840 19.77415 -0.011590 0.011200 -0.007868 4.78588 2.02104 21.69935 -0.004188 -0.000243 0.009514 1.97009 0.07909 20.34425 -0.010560 -0.005943 0.005753 2.08257 8.18966 21.37951 0.018739 0.019118 -0.016952 5.57532 5.02938 20.34425 -0.010560 -0.005943 0.005753 5.68781 3.23937 21.37951 0.018739 0.019118 -0.016952 0.86809 4.82119 20.54129 0.002427 0.011748 -0.009385 1.13939 3.01955 22.48702 0.034936 -0.004475 -0.028505 4.47332 9.77148 20.54129 0.002427 0.011748 -0.009385 4.74462 7.96985 22.48702 0.034936 -0.004475 -0.028505 1.82123 6.00089 19.98357 -0.008956 -0.011352 -0.030609 1.70857 1.92248 21.53609 0.003461 0.002816 0.013184 5.42647 1.05059 19.98357 -0.008956 -0.011352 -0.030609 5.31381 6.87277 21.53609 0.003461 0.002816 0.013184 2.63378 5.46224 23.60477 0.002457 0.010926 -0.003614 2.41465 3.13645 18.87167 0.003317 -0.027032 -0.041910 6.23902 0.51194 23.60477 0.002457 0.010926 -0.003614 6.01988 8.08675 18.87167 0.003317 -0.027032 -0.041910 0.29446 9.50188 23.75912 0.012347 -0.036725 0.018883 0.41105 7.85723 18.96039 -0.011180 -0.000928 -0.024836 3.89970 4.55158 23.75912 0.012347 -0.036725 0.018883 4.01629 2.90693 18.96039 -0.011180 -0.000928 -0.024836 ----------------------------------------------------------------------------------- total drift: -0.003766 0.001848 0.001434 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5644150799 eV energy without entropy= -504.5487063994 energy(sigma->0) = -504.55656074 d Force = 0.1115434E-02[ 0.129E-03, 0.210E-02] d Energy = 0.1148177E-02-0.327E-04 d Force =-0.8681420E+01[-0.868E+01,-0.869E+01] d Ewald =-0.8681416E+01-0.391E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8241550E-03 (-0.1499530E-01) number of electron 320.0000003 magnetization augmentation part 24.2826188 magnetization free energy = -0.499355769862E+03 energy without entropy= -0.499340020062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2918947E-03 (-0.3409671E-03) number of electron 320.0000003 magnetization augmentation part 24.2816102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 0.9886 free energy = -0.499356061757E+03 energy without entropy= -0.499339987343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4494517E-04 (-0.1257861E-04) number of electron 320.0000003 magnetization augmentation part 24.2870001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7558 1.0699 0.4416 free energy = -0.499356106702E+03 energy without entropy= -0.499341582554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2735737E-04 (-0.1065659E-04) number of electron 320.0000003 magnetization augmentation part 24.2789666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 1.9310 1.0180 0.1947 free energy = -0.499356079345E+03 energy without entropy= -0.499339324452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4818627E-04 (-0.4255582E-05) number of electron 320.0000003 magnetization augmentation part 24.2829574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 2.2061 0.9091 0.8823 0.1932 free energy = -0.499356031158E+03 energy without entropy= -0.499340336401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5763890E-05 (-0.9541460E-05) number of electron 320.0000003 magnetization augmentation part 24.2829574 magnetization free energy = -0.499356036922E+03 energy without entropy= -0.499340223552E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5453 2 -41.5452 3 -44.5347 4 -44.5347 5 -99.8530 6 -96.0137 7 -99.8530 8 -96.0150 9 -79.6107 10 -75.7093 11 -79.6107 12 -75.7068 13 -79.8435 14 -75.3217 15 -79.8435 16 -75.3251 17 -79.1914 18 -76.1494 19 -79.1914 20 -76.1496 21 -79.5584 22 -75.9565 23 -79.5584 24 -75.9589 25 -78.3721 26 -77.0494 27 -78.3721 28 -77.0493 29 -78.6956 30 -76.5278 31 -78.6956 32 -76.5280 33 -77.4817 34 -77.3769 35 -77.4816 36 -77.3769 37 -80.5282 38 -80.5837 39 -80.5282 40 -80.5837 41 -80.4934 42 -80.8212 43 -80.4934 44 -80.8212 45 -81.7354 46 -79.8202 47 -81.7354 48 -79.8202 49 -42.3055 50 -39.5838 51 -42.3055 52 -39.5834 53 -42.1012 54 -40.1528 55 -42.1012 56 -40.1528 57 -42.4075 58 -39.7881 59 -42.4075 60 -39.7881 61 -42.4646 62 -39.7272 63 -42.4646 64 -39.7276 65 -41.1701 66 -39.6037 67 -41.1701 68 -39.6041 69 -40.2249 70 -41.1387 71 -40.2248 72 -41.1387 73 -43.3289 74 -44.1415 75 -43.3289 76 -44.1415 77 -43.8033 78 -43.7725 79 -43.8033 80 -43.7725 81 -43.5230 82 -44.9221 83 -43.5230 84 -44.9221 85 -43.4618 86 -43.7994 87 -43.4618 88 -43.7994 89 -45.5895 90 -43.2256 91 -45.5895 92 -43.2256 93 -45.4665 94 -43.0764 95 -45.4665 96 -43.0764 E-fermi : -1.8387 XC(G=0): -4.3316 alpha+bet : -3.1374 Fermi energy: -1.8387417550 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2940 2.00000 2 -28.2774 2.00000 3 -26.4091 2.00000 4 -26.4022 2.00000 5 -25.6012 2.00000 6 -25.5553 2.00000 7 -25.3682 2.00000 8 -25.3432 2.00000 9 -25.2087 2.00000 10 -25.0230 2.00000 11 -24.9351 2.00000 12 -24.9123 2.00000 13 -24.4838 2.00000 14 -24.4779 2.00000 15 -24.4279 2.00000 16 -24.4079 2.00000 17 -24.1427 2.00000 18 -24.1258 2.00000 19 -24.1183 2.00000 20 -24.0933 2.00000 21 -23.9454 2.00000 22 -23.8345 2.00000 23 -23.4339 2.00000 24 -23.4209 2.00000 25 -23.1273 2.00000 26 -23.1121 2.00000 27 -22.1810 2.00000 28 -22.1733 2.00000 29 -21.8232 2.00000 30 -21.8226 2.00000 31 -21.5827 2.00000 32 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2.00000 83 -9.4303 2.00000 84 -9.3806 2.00000 85 -9.1430 2.00000 86 -8.6680 2.00000 87 -8.6526 2.00000 88 -8.5041 2.00000 89 -8.5013 2.00000 90 -8.3759 2.00000 91 -8.3406 2.00000 92 -8.2922 2.00000 93 -8.2314 2.00000 94 -8.1864 2.00000 95 -8.1497 2.00000 96 -8.1286 2.00000 97 -8.0252 2.00000 98 -7.9939 2.00000 99 -7.8988 2.00000 100 -7.8097 2.00000 101 -7.7857 2.00000 102 -7.7519 2.00000 103 -7.7101 2.00000 104 -7.6907 2.00000 105 -7.6466 2.00000 106 -7.6288 2.00000 107 -7.6132 2.00000 108 -7.5596 2.00000 109 -7.5550 2.00000 110 -7.5167 2.00000 111 -7.4924 2.00000 112 -7.4743 2.00000 113 -7.4600 2.00000 114 -7.2476 2.00000 115 -7.0976 2.00000 116 -6.9541 2.00000 117 -6.7898 2.00000 118 -6.7809 2.00000 119 -6.7086 2.00000 120 -6.6847 2.00000 121 -6.6360 2.00000 122 -6.6087 2.00000 123 -6.5082 2.00000 124 -6.4163 2.00000 125 -6.2740 2.00000 126 -6.0989 2.00000 127 -6.0206 2.00000 128 -5.9832 2.00000 129 -5.9078 2.00000 130 -5.9028 2.00000 131 -5.8682 2.00000 132 -5.7888 2.00000 133 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0.88561 augment 206.18342 211.53295 218.16975 2.89369 -5.09616 0.17479 Kinetic 6055.17132 6118.44529 6233.02609 45.21020 -75.33196 0.40726 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69598 -6.76437 -5.79161 0.03993 0.17460 -0.04378 ------------------------------------------------------------------------------------- Total 2.49815 -3.17479 -3.29739 -0.48631 0.50716 0.58772 in kB 2.15641 -2.74048 -2.84631 -0.41978 0.43778 0.50732 external pressure = -1.14 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 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 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----------------------------------------------------------------------------------- 7.09890 9.78821 15.11463 -0.019662 0.021852 -0.012550 3.49367 4.83791 15.11463 -0.019662 0.021852 -0.012550 6.87631 9.09863 21.20206 0.045281 0.029321 0.011549 3.27107 4.14834 21.20206 0.045281 0.029321 0.011549 3.13856 8.12849 18.87151 0.010676 -0.007388 0.014390 3.86142 1.64943 12.58411 0.003195 0.020912 0.008774 6.74379 3.17819 18.87151 0.010676 -0.007388 0.014390 0.25619 6.59972 12.58411 0.003195 0.020912 0.008774 0.77830 2.36874 18.70975 0.008807 0.020755 -0.018021 6.42048 7.62608 12.38724 -0.003085 -0.019283 -0.002247 4.38353 7.31904 18.70975 0.008807 0.020755 -0.018021 2.81524 2.67578 12.38724 -0.003085 -0.019283 -0.002247 3.19662 8.77340 20.28247 0.032925 0.017329 -0.015495 3.86078 0.59286 11.60344 -0.001099 -0.011846 0.010300 6.80185 3.82310 20.28247 0.032925 0.017329 -0.015495 0.25554 5.54315 11.60344 -0.001099 -0.011846 0.010300 3.03827 9.17709 17.88300 0.019219 0.020176 0.002713 3.62485 1.01882 14.00490 -0.006697 -0.000872 0.000850 6.64351 4.22680 17.88300 0.019219 0.020176 0.002713 0.01961 5.96911 14.00490 -0.006697 -0.000872 0.000850 1.97430 7.19884 18.87986 -0.019818 -0.029587 0.013949 5.20765 2.33815 12.69146 -0.017189 -0.008917 0.003354 5.57953 2.24854 18.87986 -0.019818 -0.029587 0.013949 1.60242 7.28845 12.69146 -0.017189 -0.008917 0.003354 1.31908 0.77832 16.37320 -0.013407 -0.004764 0.005886 5.38584 8.92074 14.32460 -0.009367 -0.027595 0.015893 4.92432 5.72861 16.37320 -0.013407 -0.004764 0.005886 1.78061 3.97045 14.32460 -0.009367 -0.027595 0.015893 2.12406 4.95053 16.87208 -0.011205 0.009230 -0.014789 4.84571 4.77795 13.67616 0.016776 -0.011207 0.009841 5.72930 0.00023 16.87208 -0.011205 0.009230 -0.014789 1.24047 9.72825 13.67616 0.016776 -0.011207 0.009841 0.54687 7.82683 15.80716 0.003834 -0.002857 -0.001452 6.62383 1.92727 14.73868 -0.027462 0.012230 -0.021372 4.15211 2.87654 15.80716 0.003834 -0.002857 -0.001452 3.01860 6.87756 14.73868 -0.027462 0.012230 -0.021372 1.15155 0.60453 20.57783 0.007656 -0.001029 0.015728 1.27860 7.92980 21.92326 -0.009387 0.007757 0.015394 4.75678 5.55483 20.57783 0.007656 -0.001029 0.015728 4.88384 2.97951 21.92326 -0.009387 0.007757 0.015394 1.66519 5.39403 20.77894 -0.009419 0.017903 0.009410 1.97357 2.72221 22.08411 -0.007624 -0.014493 -0.005119 5.27042 0.44373 20.77894 -0.009419 0.017903 0.009410 5.57881 7.67250 22.08411 -0.007624 -0.014493 -0.005119 3.40309 5.10424 23.12902 0.002467 -0.011736 0.003277 3.20918 3.21102 19.44902 -0.001325 0.006597 0.026505 7.00832 0.15395 23.12902 0.002467 -0.011736 0.003277 6.81442 8.16131 19.44902 -0.001325 0.006597 0.026505 1.04850 1.41539 17.06064 -0.009692 -0.012227 0.006844 5.70592 8.40267 13.49047 0.009474 0.007355 -0.003203 4.65374 6.36568 17.06064 -0.009692 -0.012227 0.006844 2.10069 3.45238 13.49047 0.009474 0.007355 -0.003203 1.96487 0.18349 16.80550 0.004926 0.000625 0.012899 4.70638 9.61282 14.05223 0.005498 0.009869 -0.009412 5.57011 5.13378 16.80550 0.004926 0.000625 0.012899 1.10114 4.66253 14.05223 0.005498 0.009869 -0.009412 1.38836 4.46199 16.45083 0.001905 -0.006189 -0.004602 5.72603 5.24075 13.77091 0.000611 0.003906 0.006878 4.99360 9.41229 16.45083 0.001905 -0.006189 -0.004602 2.12079 0.29045 13.77091 0.000611 0.003906 0.006878 1.77488 5.85662 16.98707 -0.020188 0.005426 -0.028034 4.98415 3.97532 13.10056 -0.004809 0.004871 0.006585 5.38011 0.90633 16.98707 -0.020188 0.005426 -0.028034 1.37892 8.92562 13.10056 -0.004809 0.004871 0.006585 1.50373 7.77781 15.56033 -0.004647 -0.005846 0.001673 6.06780 2.04223 13.85132 0.012123 -0.015762 0.017995 5.10896 2.82751 15.56033 -0.004647 -0.005846 0.001673 2.46257 6.99252 13.85132 0.012123 -0.015762 0.017995 0.18016 7.11699 15.16635 -0.000160 0.000885 0.006289 0.23152 2.44990 14.58514 0.009441 -0.006343 -0.002896 3.78539 2.16670 15.16635 -0.000160 0.000885 0.006289 3.83676 7.40019 14.58514 0.009441 -0.006343 -0.002896 0.96440 1.19918 19.77387 -0.010681 0.005390 -0.004153 1.18074 6.97128 21.69920 -0.004500 -0.006610 0.008267 4.56964 6.14947 19.77387 -0.010681 0.005390 -0.004153 4.78598 2.02099 21.69920 -0.004500 -0.006610 0.008267 1.97043 0.07915 20.34302 -0.007753 -0.007487 0.006529 2.08311 8.19004 21.38019 0.006263 0.013131 -0.010342 5.57566 5.02944 20.34302 -0.007753 -0.007487 0.006529 5.68835 3.23975 21.38019 0.006263 0.013131 -0.010342 0.86764 4.82131 20.54098 0.000585 0.009328 -0.006754 1.14018 3.02045 22.48627 0.015685 0.001087 -0.019634 4.47287 9.77161 20.54098 0.000585 0.009328 -0.006754 4.74541 7.97074 22.48627 0.015685 0.001087 -0.019634 1.82035 6.00118 19.98398 -0.007238 -0.013942 -0.028430 1.70895 1.92210 21.53662 0.003785 0.005343 0.014575 5.42559 1.05089 19.98398 -0.007238 -0.013942 -0.028430 5.31418 6.87239 21.53662 0.003785 0.005343 0.014575 2.63392 5.46283 23.60520 -0.006893 0.014525 0.001859 2.41538 3.13551 18.87145 0.022518 -0.021780 -0.020540 6.23916 0.51254 23.60520 -0.006893 0.014525 0.001859 6.02061 8.08581 18.87145 0.022518 -0.021780 -0.020540 0.29414 9.50091 23.75953 -0.007491 -0.015382 -0.005068 0.41147 7.85810 18.96031 -0.002851 -0.002660 -0.024091 3.89937 4.55062 23.75953 -0.007491 -0.015382 -0.005068 4.01671 2.90780 18.96031 -0.002851 -0.002660 -0.024091 ----------------------------------------------------------------------------------- total drift: -0.004300 -0.000806 0.002653 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5655299306 eV energy without entropy= -504.5497165601 energy(sigma->0) = -504.55762325 d Force = 0.1106139E-02[ 0.795E-03, 0.142E-02] d Energy = 0.1114851E-02-0.871E-05 d Force =-0.2171439E+01[-0.217E+01,-0.217E+01] d Ewald =-0.2171438E+01-0.100E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001115 1 .order -0.001106 -0.001417 -0.000795 (g-gl).g = 0.496E-02 g.g = 0.563E-02 gl.gl = 0.869E-02 g(Force) = 0.563E-02 g(Stress)= 0.000E+00 ortho = 0.358E-03 gamma = 0.57116 trial = 0.24273 opt step = 0.55321 (harmonic = 0.55321) maximal distance =0.00243301 next E = -504.566030 (d E = -0.00161) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4079434E-04 (-0.2450499E-01) number of electron 320.0000004 magnetization augmentation part 24.2817969 magnetization free energy = -0.499356071953E+03 energy without entropy= -0.499340330932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4807496E-03 (-0.5602958E-03) number of electron 320.0000004 magnetization augmentation part 24.2806385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 0.9980 free energy = -0.499356552702E+03 energy without entropy= -0.499340428695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6383939E-04 (-0.2061862E-04) number of electron 320.0000004 magnetization augmentation part 24.2871220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7781 1.0838 0.4724 free energy = -0.499356616542E+03 energy without entropy= -0.499342377239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1902371E-04 (-0.1886362E-04) number of electron 320.0000004 magnetization augmentation part 24.2767704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0525 1.9475 1.0157 0.1944 free energy = -0.499356597518E+03 energy without entropy= -0.499339503088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9201358E-04 (-0.7180890E-05) number of electron 320.0000004 magnetization augmentation part 24.2823131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 2.2338 0.9000 0.9000 0.1928 free energy = -0.499356505504E+03 energy without entropy= -0.499340852373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9766754E-05 (-0.1554953E-04) number of electron 320.0000004 magnetization augmentation part 24.2816762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 2.3925 0.9992 0.9992 0.1913 0.2179 free energy = -0.499356515271E+03 energy without entropy= -0.499340694626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.9318523E-05 (-0.8623021E-05) number of electron 320.0000004 magnetization augmentation part 24.2816762 magnetization free energy = -0.499356505953E+03 energy without entropy= -0.499340722947E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5476 2 -41.5476 3 -44.5357 4 -44.5357 5 -99.8572 6 -96.0134 7 -99.8572 8 -96.0135 9 -79.6217 10 -75.7107 11 -79.6217 12 -75.7104 13 -79.8442 14 -75.3196 15 -79.8442 16 -75.3199 17 -79.1875 18 -76.1497 19 -79.1875 20 -76.1498 21 -79.5644 22 -75.9562 23 -79.5644 24 -75.9564 25 -78.3744 26 -77.0474 27 -78.3744 28 -77.0474 29 -78.6971 30 -76.5290 31 -78.6971 32 -76.5291 33 -77.4831 34 -77.3829 35 -77.4831 36 -77.3829 37 -80.5267 38 -80.5812 39 -80.5267 40 -80.5812 41 -80.4941 42 -80.8191 43 -80.4941 44 -80.8191 45 -81.7327 46 -79.8256 47 -81.7327 48 -79.8256 49 -42.3140 50 -39.5719 51 -42.3140 52 -39.5719 53 -42.0959 54 -40.1490 55 -42.0959 56 -40.1490 57 -42.4088 58 -39.7890 59 -42.4088 60 -39.7890 61 -42.4683 62 -39.7298 63 -42.4683 64 -39.7298 65 -41.1700 66 -39.6210 67 -41.1700 68 -39.6211 69 -40.2259 70 -41.1506 71 -40.2259 72 -41.1506 73 -43.3271 74 -44.1413 75 -43.3271 76 -44.1413 77 -43.8032 78 -43.7653 79 -43.8032 80 -43.7653 81 -43.5219 82 -44.9267 83 -43.5219 84 -44.9267 85 -43.4654 86 -43.7977 87 -43.4654 88 -43.7977 89 -45.5907 90 -43.2216 91 -45.5907 92 -43.2216 93 -45.4520 94 -43.0841 95 -45.4520 96 -43.0841 E-fermi : -1.8373 XC(G=0): -4.3337 alpha+bet : -3.1374 Fermi energy: -1.8372877196 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2911 2.00000 2 -28.2744 2.00000 3 -26.4028 2.00000 4 -26.3959 2.00000 5 -25.6002 2.00000 6 -25.5551 2.00000 7 -25.3655 2.00000 8 -25.3414 2.00000 9 -25.2089 2.00000 10 -25.0226 2.00000 11 -24.9338 2.00000 12 -24.9119 2.00000 13 -24.4861 2.00000 14 -24.4807 2.00000 15 -24.4303 2.00000 16 -24.4104 2.00000 17 -24.1355 2.00000 18 -24.1332 2.00000 19 -24.1160 2.00000 20 -24.1023 2.00000 21 -23.9412 2.00000 22 -23.8330 2.00000 23 -23.4366 2.00000 24 -23.4236 2.00000 25 -23.1292 2.00000 26 -23.1139 2.00000 27 -22.1842 2.00000 28 -22.1763 2.00000 29 -21.8336 2.00000 30 -21.8325 2.00000 31 -21.5776 2.00000 32 -21.4905 2.00000 33 -21.2173 2.00000 34 -21.1256 2.00000 35 -20.3417 2.00000 36 -20.3055 2.00000 37 -20.2783 2.00000 38 -20.2430 2.00000 39 -20.1170 2.00000 40 -20.0295 2.00000 41 -14.6221 2.00000 42 -14.2836 2.00000 43 -14.2647 2.00000 44 -14.1995 2.00000 45 -13.6286 2.00000 46 -13.4687 2.00000 47 -13.2859 2.00000 48 -13.2167 2.00000 49 -13.1437 2.00000 50 -12.8316 2.00000 51 -12.7796 2.00000 52 -12.6632 2.00000 53 -12.5518 2.00000 54 -12.5114 2.00000 55 -11.8639 2.00000 56 -11.7041 2.00000 57 -11.5675 2.00000 58 -11.4601 2.00000 59 -11.3811 2.00000 60 -11.3366 2.00000 61 -11.2831 2.00000 62 -11.2412 2.00000 63 -11.1507 2.00000 64 -10.9827 2.00000 65 -10.8345 2.00000 66 -10.7950 2.00000 67 -10.6047 2.00000 68 -10.5940 2.00000 69 -10.4554 2.00000 70 -10.3380 2.00000 71 -10.1957 2.00000 72 -10.0750 2.00000 73 -10.0099 2.00000 74 -9.9621 2.00000 75 -9.9220 2.00000 76 -9.8948 2.00000 77 -9.8793 2.00000 78 -9.7504 2.00000 79 -9.6233 2.00000 80 -9.5900 2.00000 81 -9.5649 2.00000 82 -9.4766 2.00000 83 -9.4306 2.00000 84 -9.3829 2.00000 85 -9.1491 2.00000 86 -8.6695 2.00000 87 -8.6530 2.00000 88 -8.5026 2.00000 89 -8.5002 2.00000 90 -8.3756 2.00000 91 -8.3409 2.00000 92 -8.2924 2.00000 93 -8.2325 2.00000 94 -8.1856 2.00000 95 -8.1494 2.00000 96 -8.1283 2.00000 97 -8.0265 2.00000 98 -7.9940 2.00000 99 -7.8995 2.00000 100 -7.8114 2.00000 101 -7.7873 2.00000 102 -7.7518 2.00000 103 -7.7118 2.00000 104 -7.6913 2.00000 105 -7.6468 2.00000 106 -7.6283 2.00000 107 -7.6123 2.00000 108 -7.5592 2.00000 109 -7.5558 2.00000 110 -7.5172 2.00000 111 -7.4921 2.00000 112 -7.4752 2.00000 113 -7.4624 2.00000 114 -7.2494 2.00000 115 -7.0981 2.00000 116 -6.9555 2.00000 117 -6.7911 2.00000 118 -6.7837 2.00000 119 -6.7103 2.00000 120 -6.6855 2.00000 121 -6.6384 2.00000 122 -6.6125 2.00000 123 -6.5079 2.00000 124 -6.4180 2.00000 125 -6.2762 2.00000 126 -6.1027 2.00000 127 -6.0218 2.00000 128 -5.9881 2.00000 129 -5.9084 2.00000 130 -5.9039 2.00000 131 -5.8709 2.00000 132 -5.7917 2.00000 133 -5.4945 2.00000 134 -5.4260 2.00000 135 -5.2503 2.00000 136 -5.2335 2.00000 137 -4.9979 2.00000 138 -4.9450 2.00000 139 -4.8687 2.00000 140 -4.7106 2.00000 141 -4.5572 2.00000 142 -4.4334 2.00000 143 -4.3984 2.00000 144 -4.3134 2.00000 145 -4.2218 2.00000 146 -4.1689 2.00000 147 -3.9368 2.00000 148 -3.9011 2.00000 149 -3.7762 2.00000 150 -3.7711 2.00000 151 -3.6768 2.00000 152 -3.6762 2.00000 153 -3.4565 2.00000 154 -3.3961 2.00000 155 -2.4803 2.00000 156 -2.3964 2.00000 157 -2.2062 2.00000 158 -2.1200 2.00000 159 -1.9140 1.96992 160 -1.8821 1.79500 161 -1.8325 0.89293 162 -0.6694 0.00000 163 -0.0467 0.00000 164 -0.0325 0.00000 165 0.6539 0.00000 166 0.9841 0.00000 167 1.4152 0.00000 168 1.5550 0.00000 169 1.7274 0.00000 170 1.7699 0.00000 171 2.0476 0.00000 172 2.1302 0.00000 173 2.4137 0.00000 174 2.4685 0.00000 175 2.6563 0.00000 176 2.6845 0.00000 177 2.7633 0.00000 178 2.8416 0.00000 179 2.9800 0.00000 180 3.0584 0.00000 181 3.0691 0.00000 182 3.1651 0.00000 183 3.1695 0.00000 184 3.3310 0.00000 185 3.3478 0.00000 186 3.4767 0.00000 187 3.5186 0.00000 188 3.6062 0.00000 189 3.6287 0.00000 190 3.7876 0.00000 191 3.7885 0.00000 192 3.9952 0.00000 193 4.0052 0.00000 194 4.1535 0.00000 195 4.2000 0.00000 196 4.2215 0.00000 197 4.2582 0.00000 198 4.3644 0.00000 199 4.4774 0.00000 200 4.5008 0.00000 201 4.5978 0.00000 202 4.7299 0.00000 203 4.9237 0.00000 204 4.9390 0.00000 205 4.9891 0.00000 206 4.9936 0.00000 207 5.0996 0.00000 208 5.1934 0.00000 209 5.3066 0.00000 210 5.3241 0.00000 211 5.3711 0.00000 212 5.3968 0.00000 213 5.4684 0.00000 214 5.5669 0.00000 215 5.5754 0.00000 216 5.6303 0.00000 217 5.6674 0.00000 218 5.7015 0.00000 219 5.7740 0.00000 220 5.8170 0.00000 221 5.8325 0.00000 222 5.8995 0.00000 223 5.9421 0.00000 224 6.0102 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2848 2.00000 2 -28.2764 2.00000 3 -26.4009 2.00000 4 -26.3974 2.00000 5 -25.5895 2.00000 6 -25.5670 2.00000 7 -25.3628 2.00000 8 -25.3506 2.00000 9 -25.1655 2.00000 10 -25.0695 2.00000 11 -24.9403 2.00000 12 -24.9291 2.00000 13 -24.5363 2.00000 14 -24.5279 2.00000 15 -24.4246 2.00000 16 -24.4146 2.00000 17 -24.1761 2.00000 18 -24.1694 2.00000 19 -24.0261 2.00000 20 -24.0033 2.00000 21 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-0.016273 3.49293 4.83784 15.11501 -0.014537 0.021273 -0.016273 6.87698 9.09887 21.20146 0.040945 0.032993 0.022412 3.27175 4.14858 21.20146 0.040945 0.032993 0.022412 3.13933 8.12792 18.87138 -0.000699 0.069560 -0.013322 3.86130 1.64958 12.58466 0.006202 -0.005937 -0.007453 6.74456 3.17762 18.87138 -0.000699 0.069560 -0.013322 0.25606 6.59988 12.58466 0.006202 -0.005937 -0.007453 0.77905 2.36829 18.70937 0.006606 0.023213 -0.014262 6.42023 7.62559 12.38753 -0.019435 -0.005161 -0.002509 4.38429 7.31858 18.70937 0.006606 0.023213 -0.014262 2.81499 2.67529 12.38753 -0.019435 -0.005161 -0.002509 3.19686 8.77361 20.28296 0.037510 0.000941 -0.038358 3.86068 0.59244 11.60419 -0.002443 -0.002016 0.019537 6.80210 3.82331 20.28296 0.037510 0.000941 -0.038358 0.25544 5.54274 11.60419 -0.002443 -0.002016 0.019537 3.03943 9.17796 17.88245 0.026594 -0.029275 0.048126 3.62508 1.01918 14.00540 -0.010252 -0.005335 0.007312 6.64467 4.22767 17.88245 0.026594 -0.029275 0.048126 0.01984 5.96948 14.00540 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-0.004832 -0.014472 0.006652 1.97087 0.07923 20.34146 -0.003967 -0.009594 0.007411 2.08381 8.19054 21.38107 -0.009757 0.005394 -0.001870 5.57610 5.02952 20.34146 -0.003967 -0.009594 0.007411 5.68904 3.24024 21.38107 -0.009757 0.005394 -0.001870 0.86706 4.82148 20.54059 -0.001687 0.006297 -0.003353 1.14119 3.02160 22.48532 -0.007890 0.007757 -0.009103 4.47230 9.77177 20.54059 -0.001687 0.006297 -0.003353 4.74642 7.97189 22.48532 -0.007890 0.007757 -0.009103 1.81922 6.00156 19.98450 -0.005123 -0.017246 -0.025565 1.70942 1.92161 21.53731 0.004178 0.008725 0.016584 5.42446 1.05126 19.98450 -0.005123 -0.017246 -0.025565 5.31466 6.87191 21.53731 0.004178 0.008725 0.016584 2.63410 5.46359 23.60574 -0.017397 0.018518 0.008026 2.41632 3.13432 18.87117 0.047088 -0.015064 0.006857 6.23934 0.51329 23.60574 -0.017397 0.018518 0.008026 6.02155 8.08461 18.87117 0.047088 -0.015064 0.006857 0.29372 9.49968 23.76006 -0.033328 0.012065 -0.036185 0.41200 7.85921 18.96021 0.007674 -0.004785 -0.022883 3.89896 4.54938 23.76006 -0.033328 0.012065 -0.036185 4.01724 2.90891 18.96021 0.007674 -0.004785 -0.022883 ----------------------------------------------------------------------------------- total drift: -0.003761 -0.000715 0.002130 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5660305159 eV energy without entropy= -504.5502475103 energy(sigma->0) = -504.55813901 d Force = 0.5039759E-03[-0.930E-05, 0.102E-02] d Energy = 0.5005854E-03 0.339E-05 d Force =-0.2776635E+01[-0.278E+01,-0.278E+01] d Ewald =-0.2776634E+01-0.297E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7223688E-03 (-0.2204247E-01) number of electron 320.0000003 magnetization augmentation part 24.2822013 magnetization free energy = -0.499357237640E+03 energy without entropy= -0.499341639441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4750390E-03 (-0.4855363E-03) number of electron 320.0000003 magnetization augmentation part 24.2782243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 0.8115 free energy = -0.499357712679E+03 energy without entropy= -0.499341079573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2449590E-03 (-0.2478264E-04) number of electron 320.0000003 magnetization augmentation part 24.2906169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6086 0.9854 0.2318 free energy = -0.499357957638E+03 energy without entropy= -0.499344922868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3094919E-03 (-0.1314622E-04) number of electron 320.0000003 magnetization augmentation part 24.2805454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 2.0146 0.9959 0.2017 free energy = -0.499357648146E+03 energy without entropy= -0.499341593203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3014018E-05 (-0.7107211E-05) number of electron 320.0000003 magnetization augmentation part 24.2805454 magnetization free energy = -0.499357645132E+03 energy without entropy= -0.499341949674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5500 2 -41.5500 3 -44.5363 4 -44.5363 5 -99.8586 6 -96.0126 7 -99.8586 8 -96.0127 9 -79.6209 10 -75.7092 11 -79.6209 12 -75.7090 13 -79.8462 14 -75.3172 15 -79.8462 16 -75.3174 17 -79.1935 18 -76.1492 19 -79.1935 20 -76.1492 21 -79.5611 22 -75.9569 23 -79.5611 24 -75.9571 25 -78.3766 26 -77.0486 27 -78.3766 28 -77.0486 29 -78.6987 30 -76.5308 31 -78.6987 32 -76.5308 33 -77.4835 34 -77.3886 35 -77.4835 36 -77.3886 37 -80.5258 38 -80.5798 39 -80.5258 40 -80.5798 41 -80.4925 42 -80.8168 43 -80.4925 44 -80.8168 45 -81.7326 46 -79.8262 47 -81.7326 48 -79.8262 49 -42.3127 50 -39.5691 51 -42.3127 52 -39.5691 53 -42.0994 54 -40.1472 55 -42.0994 56 -40.1473 57 -42.4106 58 -39.7908 59 -42.4106 60 -39.7908 61 -42.4676 62 -39.7325 63 -42.4676 64 -39.7326 65 -41.1734 66 -39.6365 67 -41.1734 68 -39.6365 69 -40.2255 70 -41.1495 71 -40.2255 72 -41.1495 73 -43.3215 74 -44.1341 75 -43.3215 76 -44.1341 77 -43.8031 78 -43.7625 79 -43.8031 80 -43.7625 81 -43.5183 82 -44.9244 83 -43.5183 84 -44.9244 85 -43.4640 86 -43.8015 87 -43.4640 88 -43.8015 89 -45.5824 90 -43.2270 91 -45.5824 92 -43.2270 93 -45.4593 94 -43.0785 95 -45.4593 96 -43.0785 E-fermi : -1.8364 XC(G=0): -4.3325 alpha+bet : -3.1374 Fermi energy: -1.8364063890 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2893 2.00000 2 -28.2726 2.00000 3 -26.4020 2.00000 4 -26.3950 2.00000 5 -25.5989 2.00000 6 -25.5543 2.00000 7 -25.3616 2.00000 8 -25.3385 2.00000 9 -25.2071 2.00000 10 -25.0205 2.00000 11 -24.9312 2.00000 12 -24.9092 2.00000 13 -24.4880 2.00000 14 -24.4822 2.00000 15 -24.4324 2.00000 16 -24.4125 2.00000 17 -24.1404 2.00000 18 -24.1300 2.00000 19 -24.1169 2.00000 20 -24.0968 2.00000 21 -23.9421 2.00000 22 -23.8320 2.00000 23 -23.4383 2.00000 24 -23.4252 2.00000 25 -23.1307 2.00000 26 -23.1154 2.00000 27 -22.1868 2.00000 28 -22.1790 2.00000 29 -21.8396 2.00000 30 -21.8381 2.00000 31 -21.5771 2.00000 32 -21.4902 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0.00000 185 3.3476 0.00000 186 3.4747 0.00000 187 3.5187 0.00000 188 3.6064 0.00000 189 3.6295 0.00000 190 3.7875 0.00000 191 3.7878 0.00000 192 3.9934 0.00000 193 4.0041 0.00000 194 4.1545 0.00000 195 4.1971 0.00000 196 4.2218 0.00000 197 4.2596 0.00000 198 4.3647 0.00000 199 4.4772 0.00000 200 4.5026 0.00000 201 4.5982 0.00000 202 4.7295 0.00000 203 4.9227 0.00000 204 4.9383 0.00000 205 4.9925 0.00000 206 4.9936 0.00000 207 5.1010 0.00000 208 5.1948 0.00000 209 5.3083 0.00000 210 5.3242 0.00000 211 5.3719 0.00000 212 5.3962 0.00000 213 5.4685 0.00000 214 5.5672 0.00000 215 5.5759 0.00000 216 5.6313 0.00000 217 5.6694 0.00000 218 5.7017 0.00000 219 5.7744 0.00000 220 5.8169 0.00000 221 5.8314 0.00000 222 5.9001 0.00000 223 5.9415 0.00000 224 6.0105 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2829 2.00000 2 -28.2746 2.00000 3 -26.4001 2.00000 4 -26.3966 2.00000 5 -25.5883 2.00000 6 -25.5659 2.00000 7 -25.3593 2.00000 8 -25.3476 2.00000 9 -25.1636 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-0.011362 0.003278 0.29286 9.49876 23.76000 -0.018532 -0.005931 -0.013137 0.41259 7.86012 18.95979 -0.000874 -0.000268 -0.006550 3.89810 4.54847 23.76000 -0.018532 -0.005931 -0.013137 4.01782 2.90983 18.95979 -0.000874 -0.000268 -0.006550 ----------------------------------------------------------------------------------- total drift: 0.000574 0.008453 -0.011373 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5671204186 eV energy without entropy= -504.5514249605 energy(sigma->0) = -504.55927269 d Force = 0.1072165E-02[ 0.738E-03, 0.141E-02] d Energy = 0.1089903E-02-0.177E-04 d Force =-0.3711962E+01[-0.371E+01,-0.371E+01] d Ewald =-0.3711964E+01 0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001090 1 .order -0.001072 -0.001406 -0.000738 (g-gl).g = 0.507E-02 g.g = 0.464E-02 gl.gl = 0.563E-02 g(Force) = 0.464E-02 g(Stress)= 0.000E+00 ortho =-0.300E-04 gamma = 0.90035 trial = 0.30482 opt step = 0.64211 (harmonic = 0.64211) maximal distance =0.00320291 next E = -504.567511 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2308690E-04 (-0.2700785E-01) number of electron 320.0000003 magnetization augmentation part 24.2819008 magnetization free energy = -0.499357671233E+03 energy without entropy= -0.499342072127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5705587E-03 (-0.5996663E-03) number of electron 320.0000003 magnetization augmentation part 24.2784494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8441 0.8441 free energy = -0.499358241792E+03 energy without entropy= -0.499341741608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2591595E-03 (-0.1051077E-03) number of electron 320.0000003 magnetization augmentation part 24.2899181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 0.9996 0.2527 free energy = -0.499358500951E+03 energy without entropy= -0.499345357919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3184529E-03 (-0.3334290E-04) number of electron 320.0000003 magnetization augmentation part 24.2797884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9683 1.7056 0.9900 0.2093 free energy = -0.499358182498E+03 energy without entropy= -0.499341994825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1021058E-03 (-0.9033143E-04) number of electron 320.0000003 magnetization augmentation part 24.2831165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8855 2.1220 0.9939 0.2238 0.2025 free energy = -0.499358284604E+03 energy without entropy= -0.499343063194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1112704E-03 (-0.6424285E-04) number of electron 320.0000003 magnetization augmentation part 24.2816907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 2.3786 0.9700 0.9700 0.2150 0.2113 free energy = -0.499358173334E+03 energy without entropy= -0.499342499688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1000793E-05 (-0.1210862E-05) number of electron 320.0000003 magnetization augmentation part 24.2816907 magnetization free energy = -0.499358174335E+03 energy without entropy= -0.499342428878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5525 2 -41.5525 3 -44.5371 4 -44.5371 5 -99.8598 6 -96.0110 7 -99.8598 8 -96.0112 9 -79.6214 10 -75.7083 11 -79.6214 12 -75.7085 13 -79.8483 14 -75.3155 15 -79.8483 16 -75.3153 17 -79.2007 18 -76.1469 19 -79.2007 20 -76.1470 21 -79.5563 22 -75.9565 23 -79.5563 24 -75.9562 25 -78.3787 26 -77.0489 27 -78.3786 28 -77.0489 29 -78.6984 30 -76.5315 31 -78.6984 32 -76.5315 33 -77.4835 34 -77.3942 35 -77.4835 36 -77.3942 37 -80.5232 38 -80.5783 39 -80.5232 40 -80.5783 41 -80.4903 42 -80.8142 43 -80.4903 44 -80.8142 45 -81.7318 46 -79.8273 47 -81.7318 48 -79.8273 49 -42.3112 50 -39.5654 51 -42.3112 52 -39.5654 53 -42.1036 54 -40.1443 55 -42.1036 56 -40.1442 57 -42.4120 58 -39.7923 59 -42.4120 60 -39.7923 61 -42.4665 62 -39.7347 63 -42.4665 64 -39.7347 65 -41.1770 66 -39.6537 67 -41.1770 68 -39.6537 69 -40.2242 70 -41.1479 71 -40.2242 72 -41.1479 73 -43.3153 74 -44.1261 75 -43.3153 76 -44.1261 77 -43.8029 78 -43.7596 79 -43.8029 80 -43.7596 81 -43.5141 82 -44.9217 83 -43.5141 84 -44.9217 85 -43.4625 86 -43.8062 87 -43.4625 88 -43.8062 89 -45.5737 90 -43.2329 91 -45.5737 92 -43.2329 93 -45.4687 94 -43.0719 95 -45.4687 96 -43.0719 E-fermi : 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5.55536 20.57566 -0.007341 0.009307 0.003060 4.88395 2.97926 21.92456 0.029067 0.007576 -0.012021 1.66261 5.39546 20.78024 -0.000440 0.013007 -0.003890 1.97557 2.72073 22.08473 0.025858 0.017933 0.003849 5.26785 0.44517 20.78024 -0.000440 0.013007 -0.003890 5.58081 7.67102 22.08473 0.025858 0.017933 0.003849 3.40076 5.10055 23.12984 -0.044996 0.027564 0.006030 3.21077 3.21088 19.45143 0.022492 -0.018569 -0.041663 7.00600 0.15025 23.12984 -0.044996 0.027564 0.006030 6.81600 8.16117 19.45143 0.022492 -0.018569 -0.041663 1.04405 1.41276 17.06206 -0.006987 -0.009678 0.007794 5.70701 8.40158 13.48927 0.005373 0.013727 0.028161 4.64929 6.36305 17.06206 -0.006987 -0.009678 0.007794 2.10177 3.45129 13.48927 0.005373 0.013727 0.028161 1.96457 0.18389 16.80762 -0.007120 0.007257 0.000274 4.70751 9.61265 14.05066 0.022812 -0.014408 0.011522 5.56980 5.13418 16.80762 -0.007120 0.007257 0.000274 1.10228 4.66236 14.05066 0.022812 -0.014408 0.011522 1.38793 4.46044 16.44896 -0.003896 -0.011699 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0.011223 3.89715 4.54746 23.75992 -0.001310 -0.027059 0.013471 4.01847 2.91084 18.95932 -0.010104 0.004837 0.011223 ----------------------------------------------------------------------------------- total drift: -0.000786 0.002707 -0.000432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5675954589 eV energy without entropy= -504.5518500021 energy(sigma->0) = -504.55972273 d Force = 0.4483611E-03[ 0.796E-04, 0.817E-03] d Energy = 0.4750403E-03-0.267E-04 d Force =-0.4104725E+01[-0.410E+01,-0.411E+01] d Ewald =-0.4104722E+01-0.267E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8487539E-03 (-0.3477424E-01) number of electron 320.0000002 magnetization augmentation part 24.2833665 magnetization free energy = -0.499359022088E+03 energy without entropy= -0.499343643146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7347132E-03 (-0.7193856E-03) number of electron 320.0000002 magnetization augmentation part 24.2770706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7287 0.7287 free energy = -0.499359756801E+03 energy without entropy= -0.499342749891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3176432E-03 (-0.4082316E-04) number of electron 320.0000002 magnetization augmentation part 24.2930356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6267 1.0326 0.2209 free energy = -0.499360074444E+03 energy without entropy= -0.499347694276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4553588E-03 (-0.1774203E-04) number of electron 320.0000002 magnetization augmentation part 24.2816047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 2.0836 0.9782 0.2035 free energy = -0.499359619085E+03 energy without entropy= -0.499343696403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4529295E-05 (-0.1151214E-04) number of electron 320.0000002 magnetization augmentation part 24.2826311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 2.1920 0.9293 0.9293 0.2032 free energy = -0.499359614556E+03 energy without entropy= -0.499343925948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4019854E-05 (-0.7418310E-05) number of electron 320.0000002 magnetization augmentation part 24.2826311 magnetization free energy = -0.499359618576E+03 energy without entropy= -0.499343902963E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5499 2 -41.5499 3 -44.5418 4 -44.5418 5 -99.8535 6 -96.0106 7 -99.8535 8 -96.0116 9 -79.6140 10 -75.7070 11 -79.6140 12 -75.7048 13 -79.8473 14 -75.3167 15 -79.8473 16 -75.3196 17 -79.1880 18 -76.1444 19 -79.1880 20 -76.1447 21 -79.5556 22 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-.685E-04 -.450E+02 0.430E+02 -.238E+03 0.495E+02 -.478E+02 0.243E+03 -.446E+01 0.480E+01 -.523E+01 0.893E-04 -.219E-03 0.514E-03 -.324E+02 0.185E+02 -.121E+02 0.387E+02 -.209E+02 0.831E+01 -.629E+01 0.231E+01 0.378E+01 -.222E-03 0.103E-03 0.854E-04 -.450E+02 0.430E+02 -.238E+03 0.495E+02 -.478E+02 0.243E+03 -.446E+01 0.480E+01 -.523E+01 0.893E-04 -.232E-03 0.512E-03 -.324E+02 0.185E+02 -.121E+02 0.387E+02 -.209E+02 0.831E+01 -.629E+01 0.231E+01 0.378E+01 -.219E-03 -.516E-04 -.277E-03 ----------------------------------------------------------------------------------------------- 0.151E+02 0.459E+02 0.903E+02 -.171E-12 0.647E-12 -.224E-11 -.151E+02 -.459E+02 -.901E+02 0.687E-02 -.525E-02 -.195E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09538 9.78915 15.11500 0.002973 0.008973 -0.012254 3.49014 4.83885 15.11500 0.002973 0.008973 -0.012254 6.88113 9.10163 21.20127 0.003538 0.025615 0.017963 3.27590 4.15134 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0.004049 0.011030 -0.008684 1.97677 2.72042 22.08489 0.009515 0.019860 0.007872 5.26697 0.44599 20.78062 0.004049 0.011030 -0.008684 5.58201 7.67071 22.08489 0.009515 0.019860 0.007872 3.39944 5.09956 23.13035 0.000498 0.005253 -0.010949 3.21145 3.21051 19.45145 0.029649 -0.008828 -0.018684 7.00467 0.14927 23.13035 0.000498 0.005253 -0.010949 6.81669 8.16080 19.45145 0.029649 -0.008828 -0.018684 1.04238 1.41173 17.06278 -0.003984 -0.013773 0.001664 5.70749 8.40155 13.48947 0.006317 0.001903 0.009928 4.64761 6.36202 17.06278 -0.003984 -0.013773 0.001664 2.10225 3.45126 13.48947 0.006317 0.001903 0.009928 1.96428 0.18423 16.80834 0.005970 -0.006818 0.007557 4.70836 9.61236 14.05033 0.008648 -0.007470 0.005870 5.56952 5.13452 16.80834 0.005970 -0.006818 0.007557 1.10312 4.66207 14.05033 0.008648 -0.007470 0.005870 1.38771 4.45967 16.44817 0.000252 -0.008832 -0.003047 5.72627 5.24100 13.77591 0.008208 -0.001640 -0.001812 4.99295 9.40997 16.44817 0.000252 -0.008832 -0.003047 2.12104 0.29070 13.77591 0.008208 -0.001640 -0.001812 1.76702 5.85858 16.97715 -0.019263 0.005718 -0.025060 4.98376 3.97620 13.10135 0.004292 0.004504 0.008422 5.37226 0.90829 16.97715 -0.019263 0.005718 -0.025060 1.37853 8.92649 13.10135 0.004292 0.004504 0.008422 1.50149 7.77908 15.55811 0.007551 -0.003367 0.001585 6.06877 2.04077 13.85100 -0.017506 0.002552 -0.031304 5.10673 2.82879 15.55811 0.007551 -0.003367 0.001585 2.46354 6.99107 13.85100 -0.017506 0.002552 -0.031304 0.17870 7.11472 15.16931 0.000011 0.004239 -0.000634 0.23129 2.44920 14.58378 -0.001088 -0.006888 -0.006842 3.78394 2.16443 15.16931 0.000011 0.004239 -0.000634 3.83653 7.39949 14.58378 -0.001088 -0.006888 -0.006842 0.96710 1.20406 19.77276 -0.006602 -0.010911 0.006948 1.18100 6.97070 21.69893 0.004037 0.026143 0.009235 4.57233 6.15435 19.77276 -0.006602 -0.010911 0.006948 4.78623 2.02040 21.69893 0.004037 0.026143 0.009235 1.97185 0.07891 20.33762 -0.005864 0.000182 0.013181 2.08478 8.19203 21.38359 -0.009724 -0.005883 -0.003428 5.57708 5.02921 20.33762 -0.005864 0.000182 0.013181 5.69001 3.24174 21.38359 -0.009724 -0.005883 -0.003428 0.86546 4.82232 20.53947 0.007607 0.002966 0.010555 1.14354 3.02526 22.48204 0.007391 0.000286 -0.016528 4.47070 9.77261 20.53947 0.007607 0.002966 0.010555 4.74878 7.97555 22.48204 0.007391 0.000286 -0.016528 1.81590 6.00164 19.98432 0.008532 -0.008321 -0.022221 1.71089 1.92032 21.53989 0.000934 -0.013232 -0.007260 5.42113 1.05135 19.98432 0.008532 -0.008321 -0.022221 5.31613 6.87061 21.53989 0.000934 -0.013232 -0.007260 2.63446 5.46642 23.60724 0.005110 0.004417 -0.000853 2.42119 3.13012 18.87069 -0.024006 -0.005085 -0.011890 6.23970 0.51612 23.60724 0.005110 0.004417 -0.000853 6.02642 8.08041 18.87069 -0.024006 -0.005085 -0.011890 0.29097 9.49630 23.76009 -0.010107 -0.018350 0.007720 0.41369 7.86219 18.95905 0.005820 -0.001451 0.005131 3.89620 4.54600 23.76009 -0.010107 -0.018350 0.007720 4.01893 2.91190 18.95905 0.005820 -0.001451 0.005131 ----------------------------------------------------------------------------------- total drift: -0.003862 0.000980 0.001821 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5689874814 eV energy without entropy= -504.5532718684 energy(sigma->0) = -504.56112967 d Force = 0.1382351E-02[ 0.987E-03, 0.178E-02] d Energy = 0.1392022E-02-0.967E-05 d Force =-0.6631370E+01[-0.663E+01,-0.663E+01] d Ewald =-0.6631370E+01-0.393E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001392 1 .order -0.001382 -0.001778 -0.000987 (g-gl).g = 0.423E-02 g.g = 0.474E-02 gl.gl = 0.464E-02 g(Force) = 0.474E-02 g(Stress)= 0.000E+00 ortho = 0.236E-03 gamma = 0.91241 trial = 0.35897 opt step = 0.80722 (harmonic = 0.80722) maximal distance =0.00386597 next E = -504.569594 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2411355E-03 (-0.5419751E-01) number of electron 320.0000002 magnetization augmentation part 24.2846591 magnetization free energy = -0.499359373421E+03 energy without entropy= -0.499344082908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1131414E-02 (-0.1125712E-02) number of electron 320.0000002 magnetization augmentation part 24.2773719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7566 0.7566 free energy = -0.499360504834E+03 energy without entropy= -0.499343332115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5142135E-03 (-0.9874902E-04) number of electron 320.0000002 magnetization augmentation part 24.2965429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6359 1.0442 0.2277 free energy = -0.499361019048E+03 energy without entropy= -0.499349508828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7110188E-03 (-0.3072232E-04) number of electron 320.0000002 magnetization augmentation part 24.2825503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 1.7703 0.9561 0.2093 free energy = -0.499360308029E+03 energy without entropy= -0.499344359873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1311852E-03 (-0.1499542E-03) number of electron 320.0000002 magnetization augmentation part 24.2838923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 2.1416 0.9744 0.2128 0.2128 free energy = -0.499360439214E+03 energy without entropy= -0.499344931603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1432689E-03 (-0.8628202E-04) number of electron 320.0000002 magnetization augmentation part 24.2837327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 2.2815 0.9871 0.9871 0.2121 0.2121 free energy = -0.499360295945E+03 energy without entropy= -0.499344646578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3586938E-06 (-0.1879667E-05) number of electron 320.0000002 magnetization augmentation part 24.2837327 magnetization free energy = -0.499360295587E+03 energy without entropy= -0.499344607327E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5456 2 -41.5456 3 -44.5478 4 -44.5478 5 -99.8455 6 -96.0104 7 -99.8455 8 -96.0107 9 -79.6048 10 -75.7033 11 -79.6047 12 -75.7037 13 -79.8456 14 -75.3218 15 -79.8456 16 -75.3213 17 -79.1716 18 -76.1414 19 -79.1716 20 -76.1415 21 -79.5540 22 -75.9563 23 -79.5540 24 -75.9560 25 -78.3650 26 -77.0492 27 -78.3650 28 -77.0492 29 -78.6859 30 -76.5260 31 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0.231E+01 0.380E+01 -.212E-03 0.196E-04 -.869E-04 -.450E+02 0.430E+02 -.238E+03 0.494E+02 -.478E+02 0.243E+03 -.446E+01 0.480E+01 -.522E+01 0.351E-04 -.133E-03 0.417E-03 -.326E+02 0.184E+02 -.121E+02 0.389E+02 -.207E+02 0.821E+01 -.631E+01 0.231E+01 0.380E+01 -.212E-03 0.336E-04 -.548E-04 ----------------------------------------------------------------------------------------------- 0.152E+02 0.455E+02 0.909E+02 0.327E-12 0.810E-12 0.673E-11 -.152E+02 -.455E+02 -.907E+02 0.320E-02 -.120E-01 -.242E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09418 9.78976 15.11474 0.009128 0.003904 -0.004335 3.48894 4.83947 15.11474 0.009128 0.003904 -0.004335 6.88316 9.10326 21.20157 -0.016155 0.017741 0.006276 3.27792 4.15296 21.20157 -0.016155 0.017741 0.006276 3.14145 8.12872 18.87117 0.031759 0.030249 -0.061582 3.86026 1.64891 12.58613 -0.038729 0.034925 0.043538 6.74669 3.17843 18.87117 0.031759 0.030249 -0.061582 0.25503 6.59920 12.58613 -0.038729 0.034925 0.043538 0.78161 2.36939 18.70662 -0.004195 -0.007530 0.009809 6.41690 7.62343 12.38834 0.006051 -0.023627 -0.008815 4.38685 7.31969 18.70662 -0.004195 -0.007530 0.009809 2.81167 2.67313 12.38834 0.006051 -0.023627 -0.008815 3.20156 8.77425 20.28067 0.005716 0.001930 0.027074 3.86003 0.59028 11.60883 -0.002651 -0.042346 -0.026251 6.80680 3.82396 20.28067 0.005716 0.001930 0.027074 0.25479 5.54058 11.60883 -0.002651 -0.042346 -0.026251 3.04629 9.17997 17.88368 -0.017769 -0.010678 0.017921 3.62498 1.01990 14.00838 -0.004176 -0.002641 -0.003504 6.65152 4.22967 17.88368 -0.017769 -0.010678 0.017921 0.01975 5.97019 14.00838 -0.004176 -0.002641 -0.003504 1.97591 7.20041 18.87815 0.013574 -0.002223 0.015677 5.20423 2.33926 12.69116 0.012232 0.004663 -0.003028 5.58115 2.25011 18.87815 0.013574 -0.002223 0.015677 1.59899 7.28955 12.69116 0.012232 0.004663 -0.003028 1.31611 0.77551 16.37569 -0.041544 0.028914 0.013335 5.38474 8.91698 14.32442 -0.009291 -0.000483 0.016348 4.92135 5.72580 16.37569 -0.041544 0.028914 0.013335 1.77951 3.96669 14.32442 -0.009291 -0.000483 0.016348 2.11921 4.95421 16.86762 -0.017440 0.019313 -0.022016 4.84715 4.77647 13.68153 0.002123 -0.008394 0.010167 5.72445 0.00392 16.86762 -0.017440 0.019313 -0.022016 1.24192 9.72677 13.68153 0.002123 -0.008394 0.010167 0.54569 7.82509 15.80987 -0.016132 -0.003854 0.003152 6.62210 1.92819 14.73649 0.014282 -0.002599 0.013437 4.15092 2.87479 15.80987 -0.016132 -0.003854 0.003152 3.01686 6.87848 14.73649 0.014282 -0.002599 0.013437 1.15525 0.60589 20.57435 0.001254 -0.005572 0.011138 1.28002 7.92999 21.92515 -0.016542 -0.010692 0.017195 4.76049 5.55619 20.57435 0.001254 -0.005572 0.011138 4.88526 2.97969 21.92515 -0.016542 -0.010692 0.017195 1.66064 5.39731 20.78108 0.009342 0.008893 -0.014021 1.97827 2.72003 22.08509 -0.010733 0.022118 0.013331 5.26587 0.44702 20.78108 0.009342 0.008893 -0.014021 5.58350 7.67032 22.08509 -0.010733 0.022118 0.013331 3.39778 5.09833 23.13100 0.056310 -0.022693 -0.032242 3.21230 3.21004 19.45147 0.038889 0.002942 0.010448 7.00302 0.14804 23.13100 0.056310 -0.022693 -0.032242 6.81754 8.16034 19.45147 0.038889 0.002942 0.010448 1.04029 1.41043 17.06368 -0.000377 -0.019024 -0.005968 5.70809 8.40152 13.48972 0.007179 -0.012614 -0.012261 4.64552 6.36073 17.06368 -0.000377 -0.019024 -0.005968 2.10286 3.45122 13.48972 0.007179 -0.012614 -0.012261 1.96392 0.18465 16.80923 0.022240 -0.024412 0.016740 4.70941 9.61199 14.04992 -0.008953 0.000979 -0.001096 5.56916 5.13494 16.80923 0.022240 -0.024412 0.016740 1.10418 4.66170 14.04992 -0.008953 0.000979 -0.001096 1.38745 4.45872 16.44719 0.005003 -0.005261 0.002976 5.72655 5.24110 13.77746 0.003178 -0.005462 -0.001726 4.99268 9.40902 16.44719 0.005003 -0.005261 0.002976 2.12131 0.29081 13.77746 0.003178 -0.005462 -0.001726 1.76410 5.85944 16.97353 -0.016511 -0.001029 -0.026119 4.98371 3.97646 13.10165 0.003668 0.011944 0.016400 5.36934 0.90915 16.97353 -0.016511 -0.001029 -0.026119 1.37848 8.92675 13.10165 0.003668 0.011944 0.016400 1.50079 7.77937 15.55747 0.011685 -0.001261 0.002378 6.06869 2.04030 13.85006 -0.009633 0.003599 -0.008968 5.10603 2.82907 15.55747 0.011685 -0.001261 0.002378 2.46345 6.99059 13.85006 -0.009633 0.003599 -0.008968 0.17822 7.11402 15.17021 0.001442 0.009456 0.002147 0.23134 2.44891 14.58315 0.000695 -0.005767 -0.004214 3.78346 2.16372 15.17021 0.001442 0.009456 0.002147 3.83658 7.39920 14.58315 0.000695 -0.005767 -0.004214 0.96777 1.20535 19.77262 -0.006311 -0.008022 -0.000112 1.18107 6.97075 21.69906 0.007651 0.035287 0.007422 4.57301 6.15565 19.77262 -0.006311 -0.008022 -0.000112 4.78631 2.02045 21.69906 0.007651 0.035287 0.007422 1.97220 0.07871 20.33617 -0.008257 0.006402 0.014234 2.08476 8.19255 21.38479 0.016194 -0.003131 -0.019727 5.57744 5.02901 20.33617 -0.008257 0.006402 0.014234 5.68999 3.24225 21.38479 0.016194 -0.003131 -0.019727 0.86486 4.82275 20.53911 0.010258 0.000050 0.013904 1.14445 3.02686 22.48050 0.024537 -0.004780 -0.023880 4.47009 9.77304 20.53911 0.010258 0.000050 0.013904 4.74969 7.97716 22.48050 0.024537 -0.004780 -0.023880 1.81457 6.00154 19.98386 0.012770 -0.006570 -0.017569 1.71145 1.91950 21.54088 0.007165 -0.005648 -0.007582 5.41980 1.05125 19.98386 0.012770 -0.006570 -0.017569 5.31669 6.86979 21.54088 0.007165 -0.005648 -0.007582 2.63517 5.46747 23.60754 -0.036676 0.022749 0.027438 2.42327 3.12824 18.87047 -0.056775 -0.002632 -0.025830 6.24040 0.51717 23.60754 -0.036676 0.022749 0.027438 6.02851 8.07854 18.87047 -0.056775 -0.002632 -0.025830 0.28979 9.49449 23.76029 -0.021112 -0.007861 0.000893 0.41426 7.86352 18.95873 0.025638 -0.009254 -0.002532 3.89502 4.54419 23.76029 -0.021112 -0.007861 0.000893 4.01949 2.91323 18.95873 0.025638 -0.009254 -0.002532 ----------------------------------------------------------------------------------- total drift: -0.000669 0.002823 0.002710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5696000472 eV energy without entropy= -504.5539117877 energy(sigma->0) = -504.56175592 d Force = 0.6224941E-03[ 0.124E-04, 0.123E-02] d Energy = 0.6125658E-03 0.993E-05 d Force =-0.8272798E+01[-0.827E+01,-0.828E+01] d Ewald =-0.8272801E+01 0.321E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2901275E-04 (-0.4234630E-01) number of electron 320.0000002 magnetization augmentation part 24.2807223 magnetization free energy = -0.499360266933E+03 energy without entropy= -0.499344042345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1122358E-02 (-0.9405461E-03) number of electron 320.0000002 magnetization augmentation part 24.2919543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 0.6721 free energy = -0.499361389291E+03 energy without entropy= -0.499348478372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5167535E-03 (-0.8571749E-04) number of electron 320.0000002 magnetization augmentation part 24.2673719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6665 1.1307 0.2024 free energy = -0.499361906044E+03 energy without entropy= -0.499342696832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8625818E-03 (-0.3916099E-04) number of electron 320.0000002 magnetization augmentation part 24.2850314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 2.0150 1.0050 0.1903 free energy = -0.499361043462E+03 energy without entropy= -0.499346005632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5750982E-05 (-0.1910993E-04) number of electron 320.0000002 magnetization augmentation part 24.2823429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0254 2.1272 0.9658 0.8189 0.1896 free energy = -0.499361037711E+03 energy without entropy= -0.499345235859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1608856E-05 (-0.4005136E-05) number of electron 320.0000002 magnetization augmentation part 24.2823429 magnetization free energy = -0.499361036102E+03 energy without entropy= -0.499345447996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5454 2 -41.5453 3 -44.5486 4 -44.5486 5 -99.8414 6 -96.0136 7 -99.8414 8 -96.0142 9 -79.6029 10 -75.7148 11 -79.6029 12 -75.7137 13 -79.8367 14 -75.3145 15 -79.8367 16 -75.3160 17 -79.1754 18 -76.1468 19 -79.1754 20 -76.1469 21 -79.5477 22 -75.9572 23 -79.5477 24 -75.9583 25 -78.3629 26 -77.0522 27 -78.3629 28 -77.0522 29 -78.6837 30 -76.5288 31 -78.6837 32 -76.5289 33 -77.4691 34 -77.3810 35 -77.4691 36 -77.3811 37 -80.5325 38 -80.5887 39 -80.5325 40 -80.5887 41 -80.4808 42 -80.8050 43 -80.4808 44 -80.8050 45 -81.7435 46 -79.8233 47 -81.7435 48 -79.8233 49 -42.2979 50 -39.5810 51 -42.2979 52 -39.5808 53 -42.0881 54 -40.1653 55 -42.0881 56 -40.1654 57 -42.3955 58 -39.7840 59 -42.3955 60 -39.7840 61 -42.4479 62 -39.7286 63 -42.4479 64 -39.7288 65 -41.1605 66 -39.6181 67 -41.1604 68 -39.6183 69 -40.2097 70 -41.1366 71 -40.2097 72 -41.1366 73 -43.3127 74 -44.1276 75 -43.3127 76 -44.1276 77 -43.8071 78 -43.7890 79 -43.8071 80 -43.7890 81 -43.4968 82 -44.9121 83 -43.4968 84 -44.9121 85 -43.4550 86 -43.7920 87 -43.4550 88 -43.7920 89 -45.5975 90 -43.2284 91 -45.5975 92 -43.2284 93 -45.4757 94 -43.0834 95 -45.4757 96 -43.0834 E-fermi : -1.8375 XC(G=0): -4.3113 alpha+bet : -3.1374 Fermi energy: -1.8375153017 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2860 2.00000 2 -28.2693 2.00000 3 -26.4143 2.00000 4 -26.4075 2.00000 5 -25.5914 2.00000 6 -25.5438 2.00000 7 -25.3672 2.00000 8 -25.3388 2.00000 9 -25.2003 2.00000 10 -25.0181 2.00000 11 -24.9259 2.00000 12 -24.9061 2.00000 13 -24.4911 2.00000 14 -24.4856 2.00000 15 -24.4291 2.00000 16 -24.4091 2.00000 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0.811E+01 -.632E+01 0.230E+01 0.381E+01 0.894E-04 -.216E-04 -.188E-03 ----------------------------------------------------------------------------------------------- 0.151E+02 0.457E+02 0.912E+02 0.128E-12 0.693E-12 0.228E-11 -.151E+02 -.457E+02 -.912E+02 0.978E-03 -.797E-02 0.281E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09334 9.79033 15.11445 0.010189 0.000658 0.003730 3.48811 4.84004 15.11445 0.010189 0.000658 0.003730 6.88455 9.10489 21.20193 -0.029118 0.007350 -0.004058 3.27932 4.15459 21.20193 -0.029118 0.007350 -0.004058 3.14231 8.12910 18.87034 0.021056 0.000612 -0.002053 3.85916 1.64914 12.58718 0.008062 -0.036443 -0.014981 6.74755 3.17881 18.87034 0.021056 0.000612 -0.002053 0.25392 6.59944 12.58718 0.008062 -0.036443 -0.014981 0.78197 2.36982 18.70606 0.018566 -0.022476 0.005859 6.41598 7.62253 12.38835 -0.009665 -0.005356 -0.007600 4.38721 7.32012 18.70606 0.018566 -0.022476 0.005859 2.81074 2.67224 12.38835 -0.009665 -0.005356 -0.007600 3.20306 8.77439 20.28021 -0.004184 0.001624 0.029996 3.85981 0.58897 11.60961 -0.005144 0.009612 0.021827 6.80830 3.82409 20.28021 -0.004184 0.001624 0.029996 0.25457 5.53926 11.60961 -0.005144 0.009612 0.021827 3.04775 9.18038 17.88432 -0.029381 0.026595 -0.026775 3.62482 1.01995 14.00915 -0.006680 0.003153 0.000312 6.65299 4.23008 17.88432 -0.029381 0.026595 -0.026775 0.01958 5.97024 14.00915 -0.006680 0.003153 0.000312 1.97684 7.20070 18.87824 0.016707 0.005627 0.006693 5.20393 2.33971 12.69096 -0.005931 -0.004243 0.006213 5.58207 2.25040 18.87824 0.016707 0.005627 0.006693 1.59870 7.29000 12.69096 -0.005931 -0.004243 0.006213 1.31478 0.77522 16.37655 -0.001298 -0.020310 0.007326 5.38401 8.91599 14.32419 0.005472 -0.001569 0.024698 4.92002 5.72551 16.37655 -0.001298 -0.020310 0.007326 1.77877 3.96570 14.32419 0.005472 -0.001569 0.024698 2.11794 4.95540 16.86620 -0.010181 0.011774 -0.020705 4.84742 4.77603 13.68310 0.008322 -0.001074 0.009038 5.72317 0.00510 16.86620 -0.010181 0.011774 -0.020705 1.24219 9.72632 13.68310 0.008322 -0.001074 0.009038 0.54519 7.82473 15.81055 0.000596 -0.003030 -0.001049 6.62234 1.92822 14.73706 -0.013261 -0.002963 -0.020830 4.15043 2.87443 15.81055 0.000596 -0.003030 -0.001049 3.01710 6.87852 14.73706 -0.013261 -0.002963 -0.020830 1.15592 0.60617 20.57394 -0.003879 0.000598 0.010191 1.28034 7.93001 21.92572 -0.009723 0.015775 0.019781 4.76116 5.55647 20.57394 -0.003879 0.000598 0.010191 4.88558 2.97971 21.92572 -0.009723 0.015775 0.019781 1.65990 5.39830 20.78123 0.016608 0.003691 -0.014682 1.97931 2.72009 22.08548 0.004470 -0.004940 -0.011195 5.26513 0.44801 20.78123 0.016608 0.003691 -0.014682 5.58455 7.67038 22.08548 0.004470 -0.004940 -0.011195 3.39737 5.09694 23.13099 0.011356 0.007006 -0.008392 3.21366 3.20971 19.45166 -0.016896 0.008425 -0.006610 7.00261 0.14664 23.13099 0.011356 0.007006 -0.008392 6.81889 8.16001 19.45166 -0.016896 0.008425 -0.006610 1.03856 1.40905 17.06432 -0.010430 0.005372 0.018493 5.70871 8.40128 13.48972 0.001018 -0.014172 -0.016514 4.64380 6.35935 17.06432 -0.010430 0.005372 0.018493 2.10348 3.45098 13.48972 0.001018 -0.014172 -0.016514 1.96400 0.18458 16.81025 -0.004731 -0.001228 -0.002368 4.71012 9.61171 14.04956 -0.019568 0.004721 -0.006626 5.56924 5.13488 16.81025 -0.004731 -0.001228 -0.002368 1.10489 4.66141 14.04956 -0.019568 0.004721 -0.006626 1.38731 4.45785 16.44644 0.001953 -0.006409 0.002027 5.72683 5.24110 13.77870 -0.002883 -0.009243 -0.001787 4.99255 9.40815 16.44644 0.001953 -0.006409 0.002027 2.12159 0.29080 13.77870 -0.002883 -0.009243 -0.001787 1.76143 5.86014 16.97012 -0.019553 0.006974 -0.024974 4.98373 3.97687 13.10218 0.005413 0.006912 0.014328 5.36666 0.90984 16.97012 -0.019553 0.006974 -0.024974 1.37850 8.92717 13.10218 0.005413 0.006912 0.014328 1.50041 7.77958 15.55697 -0.002281 0.000576 0.007233 6.06846 2.03997 13.84915 -0.000053 0.003676 0.015078 5.10565 2.82929 15.55697 -0.002281 0.000576 0.007233 2.46322 6.99026 13.84915 -0.000053 0.003676 0.015078 0.17785 7.11360 15.17098 -0.000226 0.009974 0.002699 0.23140 2.44857 14.58257 0.008884 -0.000579 -0.002419 3.78309 2.16331 15.17098 -0.000226 0.009974 0.002699 3.83663 7.39886 14.58257 0.008884 -0.000579 -0.002419 0.96822 1.20628 19.77251 -0.005347 -0.010321 0.001882 1.18126 6.97138 21.69929 0.004965 0.013739 0.000177 4.57346 6.15657 19.77251 -0.005347 -0.010321 0.001882 4.78649 2.02109 21.69929 0.004965 0.013739 0.000177 1.97236 0.07866 20.33523 -0.000792 0.004361 0.013733 2.08501 8.19292 21.38544 0.017135 -0.005184 -0.020414 5.57759 5.02895 20.33523 -0.000792 0.004361 0.013733 5.69024 3.24262 21.38544 0.017135 -0.005184 -0.020414 0.86454 4.82310 20.53905 0.008992 -0.003489 0.015401 1.14561 3.02810 22.47883 0.000803 0.004932 -0.012414 4.46977 9.77340 20.53905 0.008992 -0.003489 0.015401 4.75085 7.97840 22.47883 0.000803 0.004932 -0.012414 1.81369 6.00135 19.98320 0.016546 -0.001708 -0.015288 1.71204 1.91872 21.54156 0.016385 0.014628 0.002160 5.41892 1.05105 19.98320 0.016546 -0.001708 -0.015288 5.31727 6.86902 21.54156 0.016385 0.014628 0.002160 2.63513 5.46871 23.60825 0.004916 0.002419 -0.000301 2.42403 3.12666 18.86986 -0.024466 0.003745 0.005181 6.24036 0.51842 23.60825 0.004916 0.002419 -0.000301 6.02926 8.07696 18.86986 -0.024466 0.003745 0.005181 0.28846 9.49287 23.76047 -0.015886 -0.013677 0.007200 0.41516 7.86446 18.95841 0.043141 -0.016117 -0.009224 3.89370 4.54257 23.76047 -0.015886 -0.013677 0.007200 4.02039 2.91416 18.95841 0.043141 -0.016117 -0.009224 ----------------------------------------------------------------------------------- total drift: -0.001284 -0.001923 0.004419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5704981585 eV energy without entropy= -504.5549100521 energy(sigma->0) = -504.56270411 d Force = 0.8982748E-03[ 0.214E-03, 0.158E-02] d Energy = 0.8981113E-03 0.163E-06 d Force =-0.6750484E+01[-0.675E+01,-0.675E+01] d Ewald =-0.6750485E+01 0.799E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000898 1 .order -0.000898 -0.001582 -0.000214 (g-gl).g = 0.499E-02 g.g = 0.449E-02 gl.gl = 0.474E-02 g(Force) = 0.449E-02 g(Stress)= 0.000E+00 ortho = 0.276E-04 gamma = 1.05268 trial = 0.34998 opt step = 0.40487 (harmonic = 0.40487) maximal distance =0.00188816 next E = -504.570515 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2645965E-04 (-0.1051725E-02) number of electron 320.0000002 magnetization augmentation part 24.2827905 magnetization free energy = -0.499361011252E+03 energy without entropy= -0.499345353709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7619660E-04 (-0.9788964E-04) number of electron 320.0000002 magnetization augmentation part 24.2838978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3051 0.3051 free energy = -0.499361087448E+03 energy without entropy= -0.499345780355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5307823E-04 (-0.7908910E-04) number of electron 320.0000002 magnetization augmentation part 24.2828296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 1.1876 0.2163 free energy = -0.499361034370E+03 energy without entropy= -0.499345397450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5736303E-05 (-0.5882267E-05) number of electron 320.0000002 magnetization augmentation part 24.2828296 magnetization free energy = -0.499361028634E+03 energy without entropy= -0.499345432084E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5455 2 -41.5455 3 -44.5484 4 -44.5484 5 -99.8411 6 -96.0139 7 -99.8411 8 -96.0144 9 -79.6027 10 -75.7150 11 -79.6027 12 -75.7148 13 -79.8353 14 -75.3134 15 -79.8353 16 -75.3137 17 -79.1759 18 -76.1484 19 -79.1759 20 -76.1487 21 -79.5467 22 -75.9573 23 -79.5467 24 -75.9575 25 -78.3626 26 -77.0532 27 -78.3626 28 -77.0532 29 -78.6831 30 -76.5296 31 -78.6831 32 -76.5296 33 -77.4695 34 -77.3808 35 -77.4695 36 -77.3809 37 -80.5324 38 -80.5883 39 -80.5324 40 -80.5883 41 -80.4796 42 -80.8038 43 -80.4796 44 -80.8038 45 -81.7436 46 -79.8222 47 -81.7436 48 -79.8222 49 -42.2995 50 -39.5821 51 -42.2995 52 -39.5820 53 -42.0858 54 -40.1670 55 -42.0858 56 -40.1670 57 -42.3956 58 -39.7846 59 -42.3956 60 -39.7846 61 -42.4482 62 -39.7293 63 -42.4482 64 -39.7293 65 -41.1595 66 -39.6159 67 -41.1595 68 -39.6159 69 -40.2102 70 -41.1370 71 -40.2102 72 -41.1371 73 -43.3122 74 -44.1279 75 -43.3122 76 -44.1279 77 -43.8072 78 -43.7884 79 -43.8072 80 -43.7884 81 -43.4954 82 -44.9121 83 -43.4954 84 -44.9121 85 -43.4542 86 -43.7899 87 -43.4542 88 -43.7899 89 -45.5952 90 -43.2250 91 -45.5952 92 -43.2250 93 -45.4764 94 -43.0839 95 -45.4764 96 -43.0838 E-fermi : -1.8373 XC(G=0): -4.3115 alpha+bet : -3.1374 Fermi energy: -1.8372756237 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2863 2.00000 2 -28.2697 2.00000 3 -26.4137 2.00000 4 -26.4070 2.00000 5 -25.5906 2.00000 6 -25.5429 2.00000 7 -25.3670 2.00000 8 -25.3383 2.00000 9 -25.1996 2.00000 10 -25.0178 2.00000 11 -24.9252 2.00000 12 -24.9056 2.00000 13 -24.4901 2.00000 14 -24.4845 2.00000 15 -24.4287 2.00000 16 -24.4087 2.00000 17 -24.1334 2.00000 18 -24.1176 2.00000 19 -24.1112 2.00000 20 -24.0851 2.00000 21 -23.9377 2.00000 22 -23.8283 2.00000 23 -23.4235 2.00000 24 -23.4105 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0.457E+02 0.914E+02 -.242E-12 0.568E-12 -.622E-13 -.151E+02 -.457E+02 -.913E+02 -.377E-02 0.244E-01 -.125E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09321 9.79042 15.11440 0.010397 0.000163 0.005091 3.48798 4.84013 15.11440 0.010397 0.000163 0.005091 6.88477 9.10514 21.20199 -0.031133 0.005699 -0.005566 3.27954 4.15485 21.20199 -0.031133 0.005699 -0.005566 3.14245 8.12916 18.87021 0.019245 -0.004050 0.007266 3.85898 1.64918 12.58735 0.015733 -0.047184 -0.024323 6.74768 3.17887 18.87021 0.019245 -0.004050 0.007266 0.25375 6.59947 12.58735 0.015733 -0.047184 -0.024323 0.78203 2.36989 18.70597 0.021279 -0.024218 0.005077 6.41583 7.62239 12.38835 -0.012828 -0.001753 -0.007473 4.38726 7.32019 18.70597 0.021279 -0.024218 0.005077 2.81060 2.67210 12.38835 -0.012828 -0.001753 -0.007473 3.20330 8.77441 20.28014 -0.005348 0.001500 0.029877 3.85977 0.58876 11.60973 -0.005483 0.016418 0.027991 6.80853 3.82411 20.28014 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14.73715 -0.016583 -0.002932 -0.025343 4.15035 2.87437 15.81065 0.002381 -0.003598 -0.001843 3.01714 6.87853 14.73715 -0.016583 -0.002932 -0.025343 1.15603 0.60622 20.57388 -0.004669 0.001632 0.009974 1.28039 7.93001 21.92581 -0.008643 0.019706 0.020357 4.76126 5.55651 20.57388 -0.004669 0.001632 0.009974 4.88563 2.97971 21.92581 -0.008643 0.019706 0.020357 1.65978 5.39846 20.78125 0.017291 0.003445 -0.014975 1.97948 2.72009 22.08554 0.007366 -0.008967 -0.014695 5.26502 0.44817 20.78125 0.017291 0.003445 -0.014975 5.58471 7.67039 22.08554 0.007366 -0.008967 -0.014695 3.39731 5.09672 23.13099 0.004902 0.011244 -0.004948 3.21387 3.20966 19.45169 -0.024391 0.008935 -0.009138 7.00255 0.14642 23.13099 0.004902 0.011244 -0.004948 6.81911 8.15996 19.45169 -0.024391 0.008935 -0.009138 1.03829 1.40884 17.06442 -0.011965 0.009126 0.022357 5.70881 8.40124 13.48972 0.000088 -0.014461 -0.017154 4.64352 6.35913 17.06442 -0.011965 0.009126 0.022357 2.10357 3.45095 13.48972 0.000088 -0.014461 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-0.000410 0.010309 0.003126 3.83664 7.39881 14.58248 0.010049 0.000124 -0.002046 0.96829 1.20642 19.77249 -0.005176 -0.010797 0.002323 1.18129 6.97148 21.69932 0.004536 0.010474 -0.000842 4.57353 6.15672 19.77249 -0.005176 -0.010797 0.002323 4.78652 2.02119 21.69932 0.004536 0.010474 -0.000842 1.97238 0.07865 20.33508 0.000358 0.004047 0.013698 2.08505 8.19298 21.38555 0.017257 -0.005510 -0.020426 5.57762 5.02894 20.33508 0.000358 0.004047 0.013698 5.69028 3.24268 21.38555 0.017257 -0.005510 -0.020426 0.86449 4.82316 20.53904 0.008901 -0.004004 0.015701 1.14579 3.02830 22.47857 -0.002953 0.006501 -0.010539 4.46972 9.77345 20.53904 0.008901 -0.004004 0.015701 4.75103 7.97859 22.47857 -0.002953 0.006501 -0.010539 1.81355 6.00132 19.98309 0.017125 -0.001079 -0.014791 1.71213 1.91860 21.54167 0.017831 0.017695 0.003654 5.41878 1.05102 19.98309 0.017125 -0.001079 -0.014791 5.31736 6.86890 21.54167 0.017831 0.017695 0.003654 2.63512 5.46891 23.60836 0.011051 -0.000580 -0.004385 2.42415 3.12641 18.86976 -0.019730 0.004757 0.009800 6.24036 0.51861 23.60836 0.011051 -0.000580 -0.004385 6.02938 8.07671 18.86976 -0.019730 0.004757 0.009800 0.28825 9.49261 23.76050 -0.015049 -0.014592 0.008260 0.41530 7.86461 18.95836 0.045735 -0.017174 -0.010155 3.89349 4.54232 23.76050 -0.015049 -0.014592 0.008260 4.02053 2.91431 18.95836 0.045735 -0.017174 -0.010155 ----------------------------------------------------------------------------------- total drift: -0.001174 -0.000891 0.000005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5705153734 eV energy without entropy= -504.5549188241 energy(sigma->0) = -504.56271710 d Force = 0.1846102E-04[ 0.329E-05, 0.336E-04] d Energy = 0.1721494E-04 0.125E-05 d Force =-0.1058232E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1058232E+01-0.189E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2410035E-03 (-0.1765870E-01) number of electron 320.0000003 magnetization augmentation part 24.2827545 magnetization free energy = -0.499361275373E+03 energy without entropy= -0.499346131686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4614982E-03 (-0.3949852E-03) number of electron 320.0000003 magnetization augmentation part 24.2754263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6209 0.6209 free energy = -0.499361736872E+03 energy without entropy= -0.499344589402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1783814E-03 (-0.4088698E-04) number of electron 320.0000003 magnetization augmentation part 24.2908198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6522 1.1036 0.2009 free energy = -0.499361915253E+03 energy without entropy= -0.499349223919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3357759E-03 (-0.1239358E-04) number of electron 320.0000003 magnetization augmentation part 24.2817555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0160 1.8917 0.9549 0.2015 free energy = -0.499361579477E+03 energy without entropy= -0.499346095348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2213653E-04 (-0.2701000E-04) number of electron 320.0000003 magnetization augmentation part 24.2816121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8633 2.0330 0.9589 0.2013 0.2599 free energy = -0.499361601614E+03 energy without entropy= -0.499346108917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1924962E-04 (-0.2459737E-04) number of electron 320.0000003 magnetization augmentation part 24.2814832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 2.2707 0.9933 0.9933 0.2014 0.2120 free energy = -0.499361582364E+03 energy without entropy= -0.499346034387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.7096314E-06 (-0.1040778E-05) number of electron 320.0000003 magnetization augmentation part 24.2814832 magnetization free energy = -0.499361581654E+03 energy without entropy= -0.499346055100E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5437 2 -41.5437 3 -44.5477 4 -44.5477 5 -99.8421 6 -96.0135 7 -99.8421 8 -96.0139 9 -79.6068 10 -75.7126 11 -79.6068 12 -75.7127 13 -79.8330 14 -75.3177 15 -79.8330 16 -75.3175 17 -79.1767 18 -76.1484 19 -79.1767 20 -76.1485 21 -79.5466 22 -75.9539 23 -79.5466 24 -75.9538 25 -78.3606 26 -77.0499 27 -78.3606 28 -77.0499 29 -78.6802 30 -76.5310 31 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-5.20974 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 78613.63363 78749.03301-85279.21575 -295.14115 575.26586 101.76166 Hartree 83417.13439 83657.57741-77709.24421 -114.42998 267.31728 81.77170 E(xc) -1469.83866 -1470.38050 -1472.66056 -1.00870 1.62318 0.16125 Local ************************158652.02986 363.89443 -765.59431 -185.08775 n-local -844.13546 -838.13794 -852.39031 -1.97082 2.31377 0.75119 augment 206.24367 211.46263 218.16821 2.89665 -5.09278 0.21922 Kinetic 6056.10368 6117.29874 6233.08829 45.24040 -75.25832 1.05641 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69267 -6.76552 -5.79870 0.04463 0.18127 -0.04714 ------------------------------------------------------------------------------------- Total 2.40033 -3.32621 -3.28452 -0.47454 0.75595 0.58654 in kB 2.07197 -2.87120 -2.83520 -0.40962 0.65253 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0.229E+01 0.380E+01 0.506E-04 -.116E-04 0.276E-04 -.448E+02 0.431E+02 -.238E+03 0.493E+02 -.479E+02 0.243E+03 -.445E+01 0.482E+01 -.522E+01 0.105E-04 -.192E-04 0.254E-03 -.325E+02 0.182E+02 -.120E+02 0.388E+02 -.205E+02 0.818E+01 -.630E+01 0.229E+01 0.380E+01 0.507E-04 -.116E-04 0.300E-04 ----------------------------------------------------------------------------------------------- 0.150E+02 0.454E+02 0.916E+02 -.746E-12 -.668E-12 0.554E-11 -.150E+02 -.454E+02 -.916E+02 -.467E-02 -.661E-02 -.104E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09290 9.79076 15.11432 0.007748 -0.002586 0.008175 3.48767 4.84047 15.11432 0.007748 -0.002586 0.008175 6.88505 9.10620 21.20210 -0.031838 -0.001923 -0.012105 3.27981 4.15591 21.20210 -0.031838 -0.001923 -0.012105 3.14329 8.12932 18.86985 0.008464 0.015418 0.014129 3.85861 1.64850 12.58754 0.018275 -0.001439 -0.002117 6.74852 3.17902 18.86985 0.008464 0.015418 0.014129 0.25337 6.59879 12.58754 0.018275 -0.001439 -0.002117 0.78261 2.36972 18.70573 0.023383 -0.019799 0.001224 6.41507 7.62184 12.38822 -0.003318 -0.010591 -0.004809 4.38784 7.32002 18.70573 0.023383 -0.019799 0.001224 2.80983 2.67155 12.38822 -0.003318 -0.010591 -0.004809 3.20409 8.77451 20.28039 -0.005490 -0.003105 0.018021 3.85955 0.58827 11.61067 -0.005100 -0.006618 0.006651 6.80932 3.82422 20.28039 -0.005490 -0.003105 0.018021 0.25431 5.53857 11.61067 -0.005100 -0.006618 0.006651 3.04830 9.18123 17.88423 -0.024245 0.012538 -0.017451 3.62458 1.02005 14.00973 -0.005596 0.001338 -0.000848 6.65354 4.23094 17.88423 -0.024245 0.012538 -0.017451 0.01934 5.97035 14.00973 -0.005596 0.001338 -0.000848 1.97783 7.20103 18.87840 0.014420 0.007741 -0.000101 5.20358 2.33995 12.69095 -0.019959 -0.013754 0.006989 5.58306 2.25074 18.87840 0.014420 0.007741 -0.000101 1.59834 7.29025 12.69095 -0.019959 -0.013754 0.006989 1.31387 0.77453 16.37731 0.000148 -0.017178 0.012954 5.38359 8.91522 14.32446 0.005497 0.002108 0.007732 4.91910 5.72483 16.37731 0.000148 -0.017178 0.012954 1.77835 3.96492 14.32446 0.005497 0.002108 0.007732 2.11683 4.95647 16.86478 -0.000719 0.011734 -0.014632 4.84779 4.77571 13.68442 0.003125 0.001961 0.008275 5.72206 0.00618 16.86478 -0.000719 0.011734 -0.014632 1.24255 9.72600 13.68442 0.003125 0.001961 0.008275 0.54486 7.82439 15.81101 0.008172 0.001527 0.001978 6.62223 1.92820 14.73705 -0.007449 0.002434 -0.028987 4.15010 2.87410 15.81101 0.008172 0.001527 0.001978 3.01699 6.87850 14.73705 -0.007449 0.002434 -0.028987 1.15634 0.60641 20.57382 -0.006829 0.003090 0.007682 1.28043 7.93036 21.92649 0.013104 0.028330 0.005893 4.76157 5.55671 20.57382 -0.006829 0.003090 0.007682 4.88566 2.98007 21.92649 0.013104 0.028330 0.005893 1.65965 5.39910 20.78108 0.017952 -0.001251 -0.012305 1.98022 2.71997 22.08551 0.009840 -0.002266 -0.010513 5.26488 0.44881 20.78108 0.017952 -0.001251 -0.012305 5.58546 7.67027 22.08551 0.009840 -0.002266 -0.010513 3.39716 5.09609 23.13089 -0.011567 0.019443 0.014718 3.21424 3.20962 19.45165 -0.009002 0.000734 -0.030348 7.00239 0.14580 23.13089 -0.011567 0.019443 0.014718 6.81948 8.15992 19.45165 -0.009002 0.000734 -0.030348 1.03707 1.40818 17.06518 -0.007683 0.001179 0.014049 5.70917 8.40085 13.48942 -0.003537 -0.011626 -0.007177 4.64230 6.35848 17.06518 -0.007683 0.001179 0.014049 2.10394 3.45055 13.48942 -0.003537 -0.011626 -0.007177 1.96391 0.18457 16.81092 -0.008759 0.000993 -0.005062 4.71029 9.61159 14.04917 -0.014239 -0.004122 -0.001236 5.56915 5.13487 16.81092 -0.008759 0.000993 -0.005062 1.10506 4.66129 14.04917 -0.014239 -0.004122 -0.001236 1.38723 4.45709 16.44591 -0.005534 -0.009939 -0.002684 5.72696 5.24092 13.77959 0.002396 -0.005524 0.000284 4.99247 9.40739 16.44591 -0.005534 -0.009939 -0.002684 2.12173 0.29062 13.77959 0.002396 -0.005524 0.000284 1.75908 5.86079 16.96715 -0.022141 0.011375 -0.025147 4.98385 3.97728 13.10281 0.005414 -0.001899 0.009772 5.36432 0.91050 16.96715 -0.022141 0.011375 -0.025147 1.37861 8.92758 13.10281 0.005414 -0.001899 0.009772 1.50005 7.77976 15.55675 -0.007046 0.001230 0.008746 6.06831 2.03979 13.84878 0.000058 0.004801 0.018704 5.10529 2.82946 15.55675 -0.007046 0.001230 0.008746 2.46307 6.99008 13.84878 0.000058 0.004801 0.018704 0.17757 7.11347 15.17161 -0.002992 0.006451 -0.001006 0.23161 2.44832 14.58210 0.001351 -0.004230 -0.000174 3.78281 2.16317 15.17161 -0.002992 0.006451 -0.001006 3.83685 7.39861 14.58210 0.001351 -0.004230 -0.000174 0.96847 1.20678 19.77246 -0.003470 -0.013523 0.005425 1.18148 6.97204 21.69944 0.001239 0.005914 -0.001195 4.57370 6.15708 19.77246 -0.003470 -0.013523 0.005425 4.78671 2.02174 21.69944 0.001239 0.005914 -0.001195 1.97248 0.07868 20.33476 0.002011 0.003870 0.013898 2.08550 8.19310 21.38557 0.000689 -0.007876 -0.008607 5.57771 5.02898 20.33476 0.002011 0.003870 0.013898 5.69073 3.24280 21.38557 0.000689 -0.007876 -0.008607 0.86446 4.82329 20.53928 0.009362 -0.003106 0.015370 1.14642 3.02913 22.47741 -0.005785 0.006960 -0.009438 4.46969 9.77359 20.53928 0.009362 -0.003106 0.015370 4.75166 7.97943 22.47741 -0.005785 0.006960 -0.009438 1.81333 6.00118 19.98244 0.018104 0.001521 -0.014424 1.71278 1.91846 21.54213 0.017126 0.012925 -0.001713 5.41857 1.05089 19.98244 0.018104 0.001521 -0.014424 5.31801 6.86875 21.54213 0.017126 0.012925 -0.001713 2.63529 5.46963 23.60870 0.028383 -0.008523 -0.017608 2.42425 3.12556 18.86957 -0.005432 0.006094 0.019230 6.24052 0.51933 23.60870 0.028383 -0.008523 -0.017608 6.02948 8.07586 18.86957 -0.005432 0.006094 0.019230 0.28721 9.49140 23.76075 -0.016106 -0.012757 0.003556 0.41662 7.86486 18.95800 0.017575 -0.008073 0.006234 3.89245 4.54111 23.76075 -0.016106 -0.012757 0.003556 4.02185 2.91456 18.95800 0.017575 -0.008073 0.006234 ----------------------------------------------------------------------------------- total drift: 0.000259 0.001163 0.001195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5713235239 eV energy without entropy= -504.5557969699 energy(sigma->0) = -504.56356025 d Force = 0.8078102E-03[ 0.620E-03, 0.996E-03] d Energy = 0.8081504E-03-0.340E-06 d Force =-0.3678417E+01[-0.368E+01,-0.368E+01] d Ewald =-0.3678417E+01 0.988E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000808 1 .order -0.000808 -0.000996 -0.000620 (g-gl).g = 0.256E-02 g.g = 0.272E-02 gl.gl = 0.449E-02 g(Force) = 0.272E-02 g(Stress)= 0.000E+00 ortho = 0.600E-04 gamma = 0.56905 trial = 0.36096 opt step = 0.95652 (harmonic = 0.95652) maximal distance =0.00350766 next E = -504.571835 (d E = -0.00132) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7702726E-03 (-0.4817225E-01) number of electron 320.0000003 magnetization augmentation part 24.2800818 magnetization free energy = -0.499360812091E+03 energy without entropy= -0.499345711676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1036718E-02 (-0.1064324E-02) number of electron 320.0000003 magnetization augmentation part 24.2736024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8423 0.8423 free energy = -0.499361848810E+03 energy without entropy= -0.499344884675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.7036868E-03 (-0.7463981E-04) number of electron 320.0000003 magnetization augmentation part 24.2938323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6634 1.1053 0.2215 free energy = -0.499362552496E+03 energy without entropy= -0.499351862386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8878669E-03 (-0.3448333E-04) number of electron 320.0000003 magnetization augmentation part 24.2789030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 1.9506 0.9531 0.2143 free energy = -0.499361664629E+03 energy without entropy= -0.499346143643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3872588E-05 (-0.1523732E-04) number of electron 320.0000003 magnetization augmentation part 24.2791015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 2.1929 0.9591 0.9591 0.2141 free energy = -0.499361668502E+03 energy without entropy= -0.499346200541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6846712E-06 (-0.1529625E-05) number of electron 320.0000003 magnetization augmentation part 24.2791015 magnetization free energy = -0.499361669187E+03 energy without entropy= -0.499346216140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5406 2 -41.5406 3 -44.5468 4 -44.5468 5 -99.8444 6 -96.0131 7 -99.8444 8 -96.0131 9 -79.6138 10 -75.7081 11 -79.6138 12 -75.7081 13 -79.8301 14 -75.3239 15 -79.8301 16 -75.3239 17 -79.1782 18 -76.1481 19 -79.1782 20 -76.1481 21 -79.5477 22 -75.9478 23 -79.5477 24 -75.9478 25 -78.3576 26 -77.0442 27 -78.3576 28 -77.0442 29 -78.6762 30 -76.5329 31 -78.6762 32 -76.5330 33 -77.4664 34 -77.3755 35 -77.4664 36 -77.3755 37 -80.5323 38 -80.5813 39 -80.5323 40 -80.5813 41 -80.4745 42 -80.8014 43 -80.4745 44 -80.8014 45 -81.7467 46 -79.8081 47 -81.7467 48 -79.8081 49 -42.2883 50 -39.5590 51 -42.2883 52 -39.5590 53 -42.0829 54 -40.1548 55 -42.0829 56 -40.1548 57 -42.3948 58 -39.7923 59 -42.3948 60 -39.7923 61 -42.4432 62 -39.7358 63 -42.4432 64 -39.7358 65 -41.1549 66 -39.6085 67 -41.1549 68 -39.6085 69 -40.2137 70 -41.1230 71 -40.2137 72 -41.1230 73 -43.3116 74 -44.1234 75 -43.3116 76 -44.1234 77 -43.8070 78 -43.7658 79 -43.8070 80 -43.7658 81 -43.4857 82 -44.9121 83 -43.4857 84 -44.9121 85 -43.4526 86 -43.7942 87 -43.4526 88 -43.7941 89 -45.5836 90 -43.2053 91 -45.5836 92 -43.2053 93 -45.4754 94 -43.0489 95 -45.4754 96 -43.0489 E-fermi : -1.8390 XC(G=0): -4.3165 alpha+bet : -3.1374 Fermi energy: -1.8390316481 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2813 2.00000 2 -28.2645 2.00000 3 -26.4106 2.00000 4 -26.4038 2.00000 5 -25.5888 2.00000 6 -25.5435 2.00000 7 -25.3570 2.00000 8 -25.3307 2.00000 9 -25.1966 2.00000 10 -25.0173 2.00000 11 -24.9186 2.00000 12 -24.9020 2.00000 13 -24.4676 2.00000 14 -24.4629 2.00000 15 -24.4264 2.00000 16 -24.4064 2.00000 17 -24.1266 2.00000 18 -24.1231 2.00000 19 -24.1058 2.00000 20 -24.0910 2.00000 21 -23.9258 2.00000 22 -23.8174 2.00000 23 -23.4198 2.00000 24 -23.4069 2.00000 25 -23.1111 2.00000 26 -23.0957 2.00000 27 -22.1694 2.00000 28 -22.1615 2.00000 29 -21.8193 2.00000 30 -21.8184 2.00000 31 -21.5763 2.00000 32 -21.4887 2.00000 33 -21.2210 2.00000 34 -21.1301 2.00000 35 -20.3450 2.00000 36 -20.3133 2.00000 37 -20.2673 2.00000 38 -20.2318 2.00000 39 -20.1172 2.00000 40 -20.0263 2.00000 41 -14.6086 2.00000 42 -14.3013 2.00000 43 -14.2835 2.00000 44 -14.1853 2.00000 45 -13.6182 2.00000 46 -13.4552 2.00000 47 -13.2693 2.00000 48 -13.1956 2.00000 49 -13.1269 2.00000 50 -12.8128 2.00000 51 -12.7608 2.00000 52 -12.6334 2.00000 53 -12.5241 2.00000 54 -12.4910 2.00000 55 -11.8597 2.00000 56 -11.6904 2.00000 57 -11.5540 2.00000 58 -11.4460 2.00000 59 -11.3709 2.00000 60 -11.3333 2.00000 61 -11.2908 2.00000 62 -11.2243 2.00000 63 -11.1358 2.00000 64 -10.9722 2.00000 65 -10.8268 2.00000 66 -10.7772 2.00000 67 -10.5982 2.00000 68 -10.5789 2.00000 69 -10.4495 2.00000 70 -10.3243 2.00000 71 -10.1793 2.00000 72 -10.0636 2.00000 73 -10.0008 2.00000 74 -9.9461 2.00000 75 -9.9272 2.00000 76 -9.8979 2.00000 77 -9.8672 2.00000 78 -9.7435 2.00000 79 -9.6248 2.00000 80 -9.5845 2.00000 81 -9.5638 2.00000 82 -9.4679 2.00000 83 -9.4209 2.00000 84 -9.3781 2.00000 85 -9.1452 2.00000 86 -8.6668 2.00000 87 -8.6520 2.00000 88 -8.4999 2.00000 89 -8.4993 2.00000 90 -8.3744 2.00000 91 -8.3291 2.00000 92 -8.2829 2.00000 93 -8.2260 2.00000 94 -8.1748 2.00000 95 -8.1438 2.00000 96 -8.1207 2.00000 97 -8.0123 2.00000 98 -7.9841 2.00000 99 -7.8905 2.00000 100 -7.7983 2.00000 101 -7.7788 2.00000 102 -7.7482 2.00000 103 -7.7090 2.00000 104 -7.6871 2.00000 105 -7.6336 2.00000 106 -7.6220 2.00000 107 -7.6132 2.00000 108 -7.5487 2.00000 109 -7.5446 2.00000 110 -7.5011 2.00000 111 -7.4777 2.00000 112 -7.4608 2.00000 113 -7.4545 2.00000 114 -7.2381 2.00000 115 -7.0906 2.00000 116 -6.9412 2.00000 117 -6.7830 2.00000 118 -6.7673 2.00000 119 -6.7017 2.00000 120 -6.6845 2.00000 121 -6.6311 2.00000 122 -6.5971 2.00000 123 -6.5120 2.00000 124 -6.4129 2.00000 125 -6.2680 2.00000 126 -6.0896 2.00000 127 -6.0176 2.00000 128 -5.9731 2.00000 129 -5.8965 2.00000 130 -5.8917 2.00000 131 -5.8613 2.00000 132 -5.7801 2.00000 133 -5.4781 2.00000 134 -5.4041 2.00000 135 -5.2374 2.00000 136 -5.2170 2.00000 137 -4.9858 2.00000 138 -4.9315 2.00000 139 -4.8668 2.00000 140 -4.7128 2.00000 141 -4.5522 2.00000 142 -4.4330 2.00000 143 -4.3973 2.00000 144 -4.3075 2.00000 145 -4.2163 2.00000 146 -4.1687 2.00000 147 -3.9321 2.00000 148 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289272 Edisp (eV): -5.21016 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 78619.68552 78757.38992-85287.56042 -294.90127 575.37140 101.68537 Hartree 83424.73225 83665.47887-77717.95492 -114.24350 267.31233 81.94381 E(xc) -1469.80182 -1470.34011 -1472.62130 -1.00859 1.62231 0.16037 Local ************************158669.04420 363.48134 -765.74096 -185.23090 n-local -844.04604 -838.03543 -852.30994 -1.99407 2.33342 0.70514 augment 206.24266 211.43203 218.15400 2.90174 -5.08018 0.22741 Kinetic 6056.08912 6116.88312 6232.87911 45.37718 -75.12264 1.23032 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69148 -6.76631 -5.80053 0.04446 0.18090 -0.04734 ------------------------------------------------------------------------------------- Total 2.10164 -3.37056 -3.43115 -0.34271 0.87659 0.67418 in kB 1.81414 -2.90948 -2.96177 -0.29583 0.75667 0.58195 external pressure = -1.35 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 ----------------------------------------------------------------------------------------------- 0.388E+01 -.167E+01 0.148E+03 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-.274E-03 -.447E+02 0.431E+02 -.238E+03 0.491E+02 -.479E+02 0.243E+03 -.443E+01 0.482E+01 -.523E+01 0.814E-04 -.477E-04 0.335E-03 -.324E+02 0.181E+02 -.121E+02 0.386E+02 -.203E+02 0.831E+01 -.627E+01 0.227E+01 0.378E+01 0.564E-04 -.191E-04 -.242E-03 -.447E+02 0.431E+02 -.238E+03 0.491E+02 -.479E+02 0.243E+03 -.443E+01 0.482E+01 -.523E+01 0.812E-04 -.476E-04 0.335E-03 -.324E+02 0.181E+02 -.121E+02 0.386E+02 -.203E+02 0.831E+01 -.627E+01 0.227E+01 0.378E+01 0.566E-04 -.200E-04 -.244E-03 ----------------------------------------------------------------------------------------------- 0.149E+02 0.449E+02 0.921E+02 -.306E-12 -.156E-12 0.125E-11 -.149E+02 -.449E+02 -.920E+02 0.157E-03 -.978E-02 -.112E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09240 9.79132 15.11419 0.003494 -0.007073 0.012886 3.48716 4.84103 15.11419 0.003494 -0.007073 0.012886 6.88550 9.10795 21.20229 -0.032870 -0.014416 -0.022367 3.28027 4.15765 21.20229 -0.032870 -0.014416 -0.022367 3.14467 8.12957 18.86925 -0.008993 0.048060 0.024602 3.85799 1.64737 12.58786 0.022220 0.075419 0.035295 6.74991 3.17927 18.86925 -0.008993 0.048060 0.024602 0.25275 6.59766 12.58786 0.022220 0.075419 0.035295 0.78357 2.36945 18.70534 0.025586 -0.011748 -0.004761 6.41380 7.62093 12.38802 0.011004 -0.025125 -0.001615 4.38880 7.31974 18.70534 0.025586 -0.011748 -0.004761 2.80857 2.67063 12.38802 0.011004 -0.025125 -0.001615 3.20539 8.77469 20.28081 -0.005805 -0.010803 -0.001630 3.85917 0.58747 11.61222 -0.004378 -0.047525 -0.031368 6.81063 3.82439 20.28081 -0.005805 -0.010803 -0.001630 0.25394 5.53776 11.61222 -0.004378 -0.047525 -0.031368 3.04883 9.18254 17.88390 -0.013369 -0.019977 0.009315 3.62422 1.02022 14.01049 -0.003448 -0.003490 -0.003358 6.65407 4.23224 17.88390 -0.013369 -0.019977 0.009315 0.01899 5.97052 14.01049 -0.003448 -0.003490 -0.003358 1.97921 7.20150 18.87863 0.009500 0.009206 -0.008526 5.20307 2.34024 12.69098 -0.039298 -0.027663 0.005005 5.58445 2.25121 18.87863 0.009500 0.009206 -0.008526 1.59783 7.29053 12.69098 -0.039298 -0.027663 0.005005 1.31270 0.77347 16.37833 -0.007072 -0.000289 0.024364 5.38309 8.91420 14.32496 0.002074 0.008407 -0.021408 4.91794 5.72377 16.37833 -0.007072 -0.000289 0.024364 1.77785 3.96390 14.32496 0.002074 0.008407 -0.021408 2.11533 4.95794 16.86281 0.013715 0.013266 -0.004339 4.84832 4.77530 13.68621 -0.006913 0.004325 0.007598 5.72056 0.00764 16.86281 0.013715 0.013266 -0.004339 1.24309 9.72559 13.68621 -0.006913 0.004325 0.007598 0.54445 7.82393 15.81161 0.017356 0.009461 0.008748 6.62198 1.92816 14.73687 0.008201 0.011427 -0.033958 4.14968 2.87364 15.81161 0.017356 0.009461 0.008748 3.01675 6.87845 14.73687 0.008201 0.011427 -0.033958 1.15685 0.60673 20.57371 -0.010201 0.005472 0.003721 1.28049 7.93095 21.92762 0.048705 0.042206 -0.018362 4.76209 5.55703 20.57371 -0.010201 0.005472 0.003721 4.88572 2.98065 21.92762 0.048705 0.042206 -0.018362 1.65942 5.40016 20.78079 0.018670 -0.008805 -0.008486 1.98145 2.71977 22.08546 0.013989 0.009071 -0.003749 5.26466 0.44987 20.78079 0.018670 -0.008805 -0.008486 5.58668 7.67006 22.08546 0.013989 0.009071 -0.003749 3.39690 5.09507 23.13074 -0.037856 0.032648 0.046851 3.21485 3.20956 19.45157 0.016771 -0.012667 -0.064891 7.00214 0.14477 23.13074 -0.037856 0.032648 0.046851 6.82009 8.15986 19.45157 0.016771 -0.012667 -0.064891 1.03505 1.40711 17.06644 -0.000363 -0.011867 0.000178 5.70977 8.40020 13.48892 -0.009460 -0.006981 0.009184 4.64029 6.35740 17.06644 -0.000363 -0.011867 0.000178 2.10454 3.44990 13.48892 -0.009460 -0.006981 0.009184 1.96374 0.18457 16.81176 -0.008869 -0.000786 -0.005099 4.71038 9.61145 14.04861 -0.003079 -0.019180 0.008965 5.56898 5.13486 16.81176 -0.008869 -0.000786 -0.005099 1.10514 4.66116 14.04861 -0.003079 -0.019180 0.008965 1.38714 4.45606 16.44523 -0.016168 -0.015130 -0.010024 5.72712 5.24063 13.78074 0.013023 0.001860 0.003584 4.99237 9.40635 16.44523 -0.016168 -0.015130 -0.010024 2.12188 0.29033 13.78074 0.013023 0.001860 0.003584 1.75591 5.86170 16.96313 -0.025184 0.016114 -0.025823 4.98403 3.97786 13.10373 0.004910 -0.014649 0.002823 5.36115 0.91141 16.96313 -0.025184 0.016114 -0.025823 1.37879 8.92815 13.10373 0.004910 -0.014649 0.002823 1.49956 7.77999 15.55651 -0.011152 0.001900 0.009890 6.06812 2.03958 13.84843 -0.001764 0.006578 0.019033 5.10479 2.82969 15.55651 -0.011152 0.001900 0.009890 2.46288 6.98987 13.84843 -0.001764 0.006578 0.019033 0.17720 7.11336 15.17245 -0.007189 0.000286 -0.007766 0.23195 2.44799 14.58147 -0.012864 -0.011276 0.002982 3.78244 2.16306 15.17245 -0.007189 0.000286 -0.007766 3.83719 7.39829 14.58147 -0.012864 -0.011276 0.002982 0.96876 1.20737 19.77241 -0.000615 -0.018067 0.010606 1.18179 6.97295 21.69964 -0.004212 -0.001462 -0.001507 4.57399 6.15767 19.77241 -0.000615 -0.018067 0.010606 4.78703 2.02266 21.69964 -0.004212 -0.001462 -0.001507 1.97264 0.07874 20.33424 0.004614 0.003683 0.014347 2.08624 8.19330 21.38562 -0.026509 -0.011644 0.010963 5.57787 5.02904 20.33424 0.004614 0.003683 0.014347 5.69147 3.24300 21.38562 -0.026509 -0.011644 0.010963 0.86440 4.82352 20.53967 0.010315 -0.001525 0.014907 1.14746 3.03052 22.47549 -0.010445 0.007671 -0.007295 4.46964 9.77382 20.53967 0.010315 -0.001525 0.014907 4.75270 7.98082 22.47549 -0.010445 0.007671 -0.007295 1.81297 6.00097 19.98137 0.019738 0.005696 -0.013674 1.71386 1.91822 21.54290 0.015941 0.005084 -0.010451 5.41821 1.05067 19.98137 0.019738 0.005696 -0.013674 5.31909 6.86851 21.54290 0.015941 0.005084 -0.010451 2.63557 5.47082 23.60925 0.056585 -0.021546 -0.039091 2.42441 3.12417 18.86926 0.018003 0.008517 0.034671 6.24080 0.52052 23.60925 0.056585 -0.021546 -0.039091 6.02965 8.07446 18.86926 0.018003 0.008517 0.034671 0.28550 9.48941 23.76116 -0.017696 -0.009445 -0.004047 0.41880 7.86527 18.95741 -0.028646 0.006780 0.033078 3.89073 4.53912 23.76116 -0.017696 -0.009445 -0.004047 4.02404 2.91497 18.95741 -0.028646 0.006780 0.033078 ----------------------------------------------------------------------------------- total drift: 0.000365 -0.000064 -0.002186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5718313723 eV energy without entropy= -504.5563783252 energy(sigma->0) = -504.56410485 d Force = 0.5067254E-03[-0.941E-05, 0.102E-02] d Energy = 0.5078484E-03-0.112E-05 d Force =-0.6064125E+01[-0.606E+01,-0.607E+01] d Ewald =-0.6064125E+01 0.134E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1767639E-03 (-0.7321904E-02) number of electron 320.0000003 magnetization augmentation part 24.2792181 magnetization free energy = -0.499361845266E+03 energy without entropy= -0.499346438191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1402829E-03 (-0.1558689E-03) number of electron 320.0000003 magnetization augmentation part 24.2787542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0132 1.0132 free energy = -0.499361985549E+03 energy without entropy= -0.499346428816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6687445E-05 (-0.5538994E-05) number of electron 320.0000003 magnetization augmentation part 24.2787542 magnetization free energy = -0.499361992236E+03 energy without entropy= -0.499347114008E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5405 2 -41.5405 3 -44.5464 4 -44.5464 5 -99.8440 6 -96.0149 7 -99.8440 8 -96.0142 9 -79.6129 10 -75.7108 11 -79.6129 12 -75.7121 13 -79.8299 14 -75.3256 15 -79.8299 16 -75.3238 17 -79.1796 18 -76.1495 19 -79.1797 20 -76.1494 21 -79.5461 22 -75.9521 23 -79.5461 24 -75.9509 25 -78.3570 26 -77.0441 27 -78.3570 28 -77.0441 29 -78.6749 30 -76.5346 31 -78.6749 32 -76.5345 33 -77.4673 34 -77.3759 35 -77.4674 36 -77.3758 37 -80.5317 38 -80.5802 39 -80.5317 40 -80.5802 41 -80.4734 42 -80.8004 43 -80.4734 44 -80.8004 45 -81.7458 46 -79.8055 47 -81.7458 48 -79.8055 49 -42.2879 50 -39.5567 51 -42.2879 52 -39.5569 53 -42.0841 54 -40.1541 55 -42.0841 56 -40.1540 57 -42.3933 58 -39.7939 59 -42.3933 60 -39.7939 61 -42.4427 62 -39.7373 63 -42.4427 64 -39.7371 65 -41.1563 66 -39.6113 67 -41.1564 68 -39.6111 69 -40.2145 70 -41.1234 71 -40.2145 72 -41.1234 73 -43.3115 74 -44.1192 75 -43.3115 76 -44.1192 77 -43.8064 78 -43.7657 79 -43.8064 80 -43.7657 81 -43.4842 82 -44.9091 83 -43.4842 84 -44.9091 85 -43.4519 86 -43.7944 87 -43.4519 88 -43.7944 89 -45.5884 90 -43.2046 91 -45.5884 92 -43.2046 93 -45.4738 94 -43.0473 95 -45.4738 96 -43.0473 E-fermi : -1.8396 XC(G=0): -4.3181 alpha+bet : -3.1374 Fermi energy: -1.8396406475 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2793 2.00000 2 -28.2626 2.00000 3 -26.4116 2.00000 4 -26.4048 2.00000 5 -25.5878 2.00000 6 -25.5425 2.00000 7 -25.3553 2.00000 8 -25.3291 2.00000 9 -25.1957 2.00000 10 -25.0166 2.00000 11 -24.9174 2.00000 12 -24.9011 2.00000 13 -24.4656 2.00000 14 -24.4610 2.00000 15 -24.4283 2.00000 16 -24.4083 2.00000 17 -24.1264 2.00000 18 -24.1206 2.00000 19 -24.1052 2.00000 20 -24.0886 2.00000 21 -23.9250 2.00000 22 -23.8162 2.00000 23 -23.4187 2.00000 24 -23.4058 2.00000 25 -23.1110 2.00000 26 -23.0956 2.00000 27 -22.1704 2.00000 28 -22.1625 2.00000 29 -21.8205 2.00000 30 -21.8196 2.00000 31 -21.5753 2.00000 32 -21.4876 2.00000 33 -21.2229 2.00000 34 -21.1319 2.00000 35 -20.3456 2.00000 36 -20.3123 2.00000 37 -20.2711 2.00000 38 -20.2356 2.00000 39 -20.1179 2.00000 40 -20.0283 2.00000 41 -14.6086 2.00000 42 -14.3024 2.00000 43 -14.2847 2.00000 44 -14.1853 2.00000 45 -13.6172 2.00000 46 -13.4539 2.00000 47 -13.2677 2.00000 48 -13.1944 2.00000 49 -13.1264 2.00000 50 -12.8109 2.00000 51 -12.7596 2.00000 52 -12.6330 2.00000 53 -12.5236 2.00000 54 -12.4907 2.00000 55 -11.8587 2.00000 56 -11.6909 2.00000 57 -11.5535 2.00000 58 -11.4457 2.00000 59 -11.3699 2.00000 60 -11.3326 2.00000 61 -11.2901 2.00000 62 -11.2231 2.00000 63 -11.1347 2.00000 64 -10.9724 2.00000 65 -10.8274 2.00000 66 -10.7757 2.00000 67 -10.6000 2.00000 68 -10.5783 2.00000 69 -10.4484 2.00000 70 -10.3243 2.00000 71 -10.1781 2.00000 72 -10.0627 2.00000 73 -10.0010 2.00000 74 -9.9474 2.00000 75 -9.9270 2.00000 76 -9.8974 2.00000 77 -9.8662 2.00000 78 -9.7439 2.00000 79 -9.6250 2.00000 80 -9.5812 2.00000 81 -9.5610 2.00000 82 -9.4691 2.00000 83 -9.4198 2.00000 84 -9.3795 2.00000 85 -9.1465 2.00000 86 -8.6667 2.00000 87 -8.6525 2.00000 88 -8.4994 2.00000 89 -8.4987 2.00000 90 -8.3742 2.00000 91 -8.3278 2.00000 92 -8.2828 2.00000 93 -8.2255 2.00000 94 -8.1745 2.00000 95 -8.1436 2.00000 96 -8.1209 2.00000 97 -8.0119 2.00000 98 -7.9831 2.00000 99 -7.8897 2.00000 100 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-3.7733 2.00000 151 -3.6778 2.00000 152 -3.6776 2.00000 153 -3.4577 2.00000 154 -3.3945 2.00000 155 -2.4797 2.00000 156 -2.3967 2.00000 157 -2.2087 2.00000 158 -2.1207 2.00000 159 -1.9177 1.97272 160 -1.8861 1.81078 161 -1.8313 0.81323 162 -0.6668 0.00000 163 -0.0483 0.00000 164 -0.0296 0.00000 165 0.6553 0.00000 166 0.9905 0.00000 167 1.4224 0.00000 168 1.5522 0.00000 169 1.7337 0.00000 170 1.7724 0.00000 171 2.0522 0.00000 172 2.1471 0.00000 173 2.4211 0.00000 174 2.4718 0.00000 175 2.6624 0.00000 176 2.6862 0.00000 177 2.7648 0.00000 178 2.8539 0.00000 179 2.9943 0.00000 180 3.0695 0.00000 181 3.0880 0.00000 182 3.1707 0.00000 183 3.1806 0.00000 184 3.3416 0.00000 185 3.3627 0.00000 186 3.4945 0.00000 187 3.5301 0.00000 188 3.6020 0.00000 189 3.6404 0.00000 190 3.7960 0.00000 191 3.8036 0.00000 192 4.0047 0.00000 193 4.0084 0.00000 194 4.1638 0.00000 195 4.2070 0.00000 196 4.2292 0.00000 197 4.2759 0.00000 198 4.3813 0.00000 199 4.4961 0.00000 200 4.5147 0.00000 201 4.6160 0.00000 202 4.7351 0.00000 203 4.9164 0.00000 204 4.9354 0.00000 205 4.9990 0.00000 206 5.0194 0.00000 207 5.1094 0.00000 208 5.2041 0.00000 209 5.3246 0.00000 210 5.3318 0.00000 211 5.3867 0.00000 212 5.3971 0.00000 213 5.4784 0.00000 214 5.5764 0.00000 215 5.5884 0.00000 216 5.6500 0.00000 217 5.6900 0.00000 218 5.7110 0.00000 219 5.7886 0.00000 220 5.8253 0.00000 221 5.8359 0.00000 222 5.9155 0.00000 223 5.9414 0.00000 224 6.0195 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2730 2.00000 2 -28.2646 2.00000 3 -26.4098 2.00000 4 -26.4064 2.00000 5 -25.5772 2.00000 6 -25.5545 2.00000 7 -25.3517 2.00000 8 -25.3385 2.00000 9 -25.1535 2.00000 10 -25.0606 2.00000 11 -24.9262 2.00000 12 -24.9173 2.00000 13 -24.5160 2.00000 14 -24.5075 2.00000 15 -24.4226 2.00000 16 -24.4126 2.00000 17 -24.1703 2.00000 18 -24.1633 2.00000 19 -24.0105 2.00000 20 -23.9876 2.00000 21 -23.8837 2.00000 22 -23.8164 2.00000 23 -23.4190 2.00000 24 -23.4125 2.00000 25 -23.1058 2.00000 26 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0.122E-01 -.446E+02 0.431E+02 -.238E+03 0.490E+02 -.480E+02 0.243E+03 -.443E+01 0.483E+01 -.522E+01 -.199E-02 0.226E-02 -.108E-02 -.324E+02 0.180E+02 -.121E+02 0.386E+02 -.203E+02 0.835E+01 -.627E+01 0.227E+01 0.378E+01 0.298E-03 -.189E-03 0.118E-01 -.446E+02 0.431E+02 -.238E+03 0.490E+02 -.480E+02 0.243E+03 -.443E+01 0.483E+01 -.522E+01 -.200E-02 0.226E-02 -.108E-02 -.324E+02 0.180E+02 -.121E+02 0.386E+02 -.203E+02 0.835E+01 -.627E+01 0.227E+01 0.378E+01 0.294E-03 -.103E-03 0.120E-01 ----------------------------------------------------------------------------------------------- 0.148E+02 0.448E+02 0.893E+02 -.156E-12 0.494E-12 -.137E-11 -.148E+02 -.449E+02 -.922E+02 -.180E-01 0.957E-01 0.292E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09223 9.79149 15.11421 0.001883 -0.008239 0.014556 3.48699 4.84119 15.11421 0.001883 -0.008239 0.014556 6.88550 9.10851 21.20224 -0.031200 -0.018587 -0.026151 3.28026 4.15821 21.20224 -0.031200 -0.018587 -0.026151 3.14513 8.12991 18.86916 -0.006351 0.037907 0.027961 3.85788 1.64735 12.58816 0.015446 0.054053 0.011882 6.75037 3.17962 18.86916 -0.006351 0.037907 0.027961 0.25264 6.59764 12.58816 0.015446 0.054053 0.011882 0.78405 2.36929 18.70517 0.017503 -0.001562 -0.004853 6.41340 7.62046 12.38794 0.013596 -0.025279 0.002677 4.38929 7.31958 18.70517 0.017503 -0.001562 -0.004853 2.80816 2.67017 12.38794 0.013596 -0.025279 0.002677 3.20584 8.77470 20.28095 -0.004388 -0.009714 -0.005551 3.85902 0.58692 11.61262 -0.003521 -0.027486 -0.011671 6.81107 3.82440 20.28095 -0.004388 -0.009714 -0.005551 0.25378 5.53722 11.61262 -0.003521 -0.027486 -0.011671 3.04895 9.18291 17.88383 -0.009831 -0.021960 0.012044 3.62407 1.02026 14.01075 -0.002626 -0.002812 -0.002814 6.65419 4.23261 17.88383 -0.009831 -0.021960 0.012044 0.01884 5.97056 14.01075 -0.002626 -0.002812 -0.002814 1.97977 7.20173 18.87867 0.008665 0.010639 -0.010146 5.20267 2.34020 12.69101 -0.037408 -0.025484 0.006462 5.58501 2.25143 18.87867 0.008665 0.010639 -0.010146 1.59744 7.29049 12.69101 -0.037408 -0.025484 0.006462 1.31224 0.77309 16.37883 -0.010285 0.003055 0.022017 5.38291 8.91387 14.32503 0.003362 0.007681 -0.027914 4.91747 5.72338 16.37883 -0.010285 0.003055 0.022017 1.77768 3.96358 14.32503 0.003362 0.007681 -0.027914 2.11485 4.95855 16.86207 0.009719 0.012298 -0.004104 4.84848 4.77517 13.68690 -0.006576 0.003385 0.005596 5.72008 0.00825 16.86207 0.009719 0.012298 -0.004104 1.24325 9.72546 13.68690 -0.006576 0.003385 0.005596 0.54439 7.82382 15.81188 0.013174 0.009152 0.009915 6.62193 1.92820 14.73663 0.007560 0.009259 -0.031230 4.14962 2.87352 15.81188 0.013174 0.009152 0.009915 3.01670 6.87849 14.73663 0.007560 0.009259 -0.031230 1.15699 0.60688 20.57369 -0.008345 0.002572 0.004998 1.28077 7.93138 21.92794 0.046937 0.034645 -0.020269 4.76222 5.55717 20.57369 -0.008345 0.002572 0.004998 4.88600 2.98109 21.92794 0.046937 0.034645 -0.020269 1.65944 5.40051 20.78064 0.018480 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0.010211 5.57796 5.02908 20.33412 0.003041 0.004707 0.015176 5.69161 3.24302 21.38569 -0.025033 -0.009187 0.010211 0.86443 4.82360 20.53989 0.010611 -0.000613 0.014030 1.14779 3.03107 22.47475 -0.006356 0.005245 -0.009893 4.46967 9.77389 20.53989 0.010611 -0.000613 0.014030 4.75302 7.98136 22.47475 -0.006356 0.005245 -0.009893 1.81295 6.00092 19.98091 0.019717 0.006495 -0.012384 1.71433 1.91816 21.54312 0.015244 0.003153 -0.013066 5.41818 1.05062 19.98091 0.019717 0.006495 -0.012384 5.31957 6.86845 21.54312 0.015244 0.003153 -0.013066 2.63597 5.47114 23.60925 0.044421 -0.015427 -0.031942 2.42456 3.12370 18.86933 0.016020 0.006983 0.030283 6.24120 0.52084 23.60925 0.044421 -0.015427 -0.031942 6.02980 8.07400 18.86933 0.016020 0.006983 0.030283 0.28478 9.48864 23.76130 -0.020832 -0.005555 -0.009262 0.41945 7.86546 18.95737 -0.031898 0.006263 0.031732 3.89001 4.53834 23.76130 -0.020832 -0.005555 -0.009262 4.02469 2.91516 18.95737 -0.031898 0.006263 0.031732 ----------------------------------------------------------------------------------- total drift: 0.013903 0.006430 -0.006002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5723835698 eV energy without entropy= -504.5575053416 energy(sigma->0) = -504.56494446 d Force = 0.5379424E-03[ 0.494E-03, 0.581E-03] d Energy = 0.5521975E-03-0.143E-04 d Force =-0.2524074E+01[-0.252E+01,-0.252E+01] d Ewald =-0.2524074E+01 0.217E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000552 1 .order -0.000538 -0.000581 -0.000494 (g-gl).g = 0.548E-02 g.g = 0.540E-02 gl.gl = 0.272E-02 g(Force) = 0.540E-02 g(Stress)= 0.000E+00 ortho =-0.158E-04 gamma = 2.00975 trial = 0.10838 opt step = 0.43354 (harmonic = 0.72474) maximal distance =0.00276965 next E = -504.573775 (d E = -0.00194) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7506794E-03 (-0.6581621E-01) number of electron 320.0000004 magnetization augmentation part 24.2770391 magnetization free energy = -0.499361234869E+03 energy without entropy= -0.499345313297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1370730E-02 (-0.1372107E-02) number of electron 320.0000004 magnetization augmentation part 24.2860330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8094 0.8094 free energy = -0.499362605599E+03 energy without entropy= -0.499349259664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.8614780E-03 (-0.1384929E-03) number of electron 320.0000004 magnetization augmentation part 24.2612712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6488 1.0918 0.2059 free energy = -0.499363467077E+03 energy without entropy= -0.499344038633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1116843E-02 (-0.1069378E-03) number of electron 320.0000004 magnetization augmentation part 24.2809087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 2.0585 0.9401 0.1878 free energy = -0.499362350234E+03 energy without entropy= -0.499347541195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4535051E-04 (-0.9449459E-04) number of electron 320.0000004 magnetization augmentation part 24.2790290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 2.1653 0.9341 0.1861 0.2857 free energy = -0.499362395585E+03 energy without entropy= -0.499347059458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4935976E-04 (-0.6805676E-04) number of electron 320.0000004 magnetization augmentation part 24.2783950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 2.1853 0.9399 0.9399 0.1864 0.2198 free energy = -0.499362346225E+03 energy without entropy= -0.499346781858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6357972E-05 (-0.4448032E-05) number of electron 320.0000004 magnetization augmentation part 24.2783950 magnetization free energy = -0.499362339867E+03 energy without entropy= -0.499347007680E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5395 2 -41.5395 3 -44.5496 4 -44.5496 5 -99.8461 6 -96.0134 7 -99.8461 8 -96.0137 9 -79.6116 10 -75.7112 11 -79.6116 12 -75.7113 13 -79.8320 14 -75.3147 15 -79.8320 16 -75.3146 17 -79.1856 18 -76.1496 19 -79.1856 20 -76.1497 21 -79.5436 22 -75.9552 23 -79.5436 24 -75.9551 25 -78.3554 26 -77.0414 27 -78.3554 28 -77.0414 29 -78.6714 30 -76.5380 31 -78.6714 32 -76.5380 33 -77.4676 34 -77.3775 35 -77.4676 36 -77.3775 37 -80.5338 38 -80.5801 39 -80.5338 40 -80.5801 41 -80.4745 42 -80.8026 43 -80.4745 44 -80.8026 45 -81.7487 46 -79.8007 47 -81.7487 48 -79.8007 49 -42.2848 50 -39.5476 51 -42.2848 52 -39.5475 53 -42.0867 54 -40.1516 55 -42.0867 56 -40.1516 57 -42.3865 58 -39.7963 59 -42.3865 60 -39.7964 61 -42.4360 62 -39.7426 63 -42.4360 64 -39.7427 65 -41.1612 66 -39.6181 67 -41.1612 68 -39.6182 69 -40.2153 70 -41.1243 71 -40.2154 72 -41.1243 73 -43.3134 74 -44.1139 75 -43.3134 76 -44.1139 77 -43.8080 78 -43.7687 79 -43.8080 80 -43.7687 81 -43.4835 82 -44.9092 83 -43.4835 84 -44.9092 85 -43.4508 86 -43.7996 87 -43.4508 88 -43.7996 89 -45.6057 90 -43.2031 91 -45.6057 92 -43.2031 93 -45.4732 94 -43.0412 95 -45.4732 96 -43.0412 E-fermi : -1.8369 XC(G=0): -4.3189 alpha+bet : -3.1374 Fermi energy: -1.8369388517 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2760 2.00000 2 -28.2593 2.00000 3 -26.4190 2.00000 4 -26.4123 2.00000 5 -25.5899 2.00000 6 -25.5451 2.00000 7 -25.3546 2.00000 8 -25.3290 2.00000 9 -25.1967 2.00000 10 -25.0184 2.00000 11 -24.9178 2.00000 12 -24.9019 2.00000 13 -24.4615 2.00000 14 -24.4569 2.00000 15 -24.4276 2.00000 16 -24.4076 2.00000 17 -24.1282 2.00000 18 -24.1159 2.00000 19 -24.1045 2.00000 20 -24.0831 2.00000 21 -23.9254 2.00000 22 -23.8154 2.00000 23 -23.4136 2.00000 24 -23.4006 2.00000 25 -23.1099 2.00000 26 -23.0944 2.00000 27 -22.1722 2.00000 28 -22.1646 2.00000 29 -21.8237 2.00000 30 -21.8227 2.00000 31 -21.5704 2.00000 32 -21.4823 2.00000 33 -21.2271 2.00000 34 -21.1358 2.00000 35 -20.3397 2.00000 36 -20.3007 2.00000 37 -20.2763 2.00000 38 -20.2408 2.00000 39 -20.1154 2.00000 40 -20.0306 2.00000 41 -14.6110 2.00000 42 -14.3100 2.00000 43 -14.2927 2.00000 44 -14.1875 2.00000 45 -13.6175 2.00000 46 -13.4537 2.00000 47 -13.2679 2.00000 48 -13.1955 2.00000 49 -13.1282 2.00000 50 -12.8083 2.00000 51 -12.7592 2.00000 52 -12.6340 2.00000 53 -12.5246 2.00000 54 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-2.4805 2.00000 156 -2.3975 2.00000 157 -2.2028 2.00000 158 -2.1156 2.00000 159 -1.9141 1.97100 160 -1.8827 1.80405 161 -1.8303 0.85191 162 -0.6631 0.00000 163 -0.0487 0.00000 164 -0.0311 0.00000 165 0.6536 0.00000 166 0.9901 0.00000 167 1.4234 0.00000 168 1.5531 0.00000 169 1.7326 0.00000 170 1.7764 0.00000 171 2.0502 0.00000 172 2.1464 0.00000 173 2.4199 0.00000 174 2.4722 0.00000 175 2.6622 0.00000 176 2.6828 0.00000 177 2.7643 0.00000 178 2.8539 0.00000 179 2.9856 0.00000 180 3.0661 0.00000 181 3.0791 0.00000 182 3.1664 0.00000 183 3.1792 0.00000 184 3.3338 0.00000 185 3.3631 0.00000 186 3.4909 0.00000 187 3.5256 0.00000 188 3.6017 0.00000 189 3.6381 0.00000 190 3.7951 0.00000 191 3.7984 0.00000 192 4.0053 0.00000 193 4.0062 0.00000 194 4.1613 0.00000 195 4.2056 0.00000 196 4.2302 0.00000 197 4.2765 0.00000 198 4.3779 0.00000 199 4.4895 0.00000 200 4.5136 0.00000 201 4.6147 0.00000 202 4.7357 0.00000 203 4.9147 0.00000 204 4.9322 0.00000 205 5.0002 0.00000 206 5.0123 0.00000 207 5.1083 0.00000 208 5.2072 0.00000 209 5.3234 0.00000 210 5.3268 0.00000 211 5.3882 0.00000 212 5.3938 0.00000 213 5.4739 0.00000 214 5.5766 0.00000 215 5.5869 0.00000 216 5.6465 0.00000 217 5.6895 0.00000 218 5.7103 0.00000 219 5.7883 0.00000 220 5.8275 0.00000 221 5.8370 0.00000 222 5.9193 0.00000 223 5.9388 0.00000 224 6.0190 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2697 2.00000 2 -28.2613 2.00000 3 -26.4171 2.00000 4 -26.4138 2.00000 5 -25.5793 2.00000 6 -25.5568 2.00000 7 -25.3511 2.00000 8 -25.3383 2.00000 9 -25.1546 2.00000 10 -25.0620 2.00000 11 -24.9267 2.00000 12 -24.9180 2.00000 13 -24.5112 2.00000 14 -24.5030 2.00000 15 -24.4219 2.00000 16 -24.4119 2.00000 17 -24.1719 2.00000 18 -24.1652 2.00000 19 -24.0065 2.00000 20 -23.9832 2.00000 21 -23.8827 2.00000 22 -23.8147 2.00000 23 -23.4139 2.00000 24 -23.4073 2.00000 25 -23.1046 2.00000 26 -23.0966 2.00000 27 -22.1680 2.00000 28 -22.1638 2.00000 29 -21.8483 2.00000 30 -21.8461 2.00000 31 -21.5291 2.00000 32 -21.4835 2.00000 33 -21.2001 2.00000 34 -21.1578 2.00000 35 -20.3220 2.00000 36 -20.2999 2.00000 37 -20.2838 2.00000 38 -20.2688 2.00000 39 -20.0871 2.00000 40 -20.0450 2.00000 41 -14.5907 2.00000 42 -14.4108 2.00000 43 -14.3038 2.00000 44 -14.2967 2.00000 45 -13.6078 2.00000 46 -13.5136 2.00000 47 -13.2615 2.00000 48 -13.2090 2.00000 49 -12.9633 2.00000 50 -12.9502 2.00000 51 -12.8589 2.00000 52 -12.7415 2.00000 53 -12.4870 2.00000 54 -12.3432 2.00000 55 -11.8138 2.00000 56 -11.7728 2.00000 57 -11.4822 2.00000 58 -11.4499 2.00000 59 -11.2738 2.00000 60 -11.2470 2.00000 61 -11.1675 2.00000 62 -11.1473 2.00000 63 -11.0456 2.00000 64 -10.9388 2.00000 65 -10.8140 2.00000 66 -10.7079 2.00000 67 -10.6736 2.00000 68 -10.5981 2.00000 69 -10.4722 2.00000 70 -10.4036 2.00000 71 -10.1341 2.00000 72 -10.0342 2.00000 73 -9.9728 2.00000 74 -9.9505 2.00000 75 -9.9340 2.00000 76 -9.8760 2.00000 77 -9.7829 2.00000 78 -9.7641 2.00000 79 -9.6981 2.00000 80 -9.6443 2.00000 81 -9.5276 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5734180187 eV energy without entropy= -504.5580858313 energy(sigma->0) = -504.56575193 d Force = 0.1059478E-02[ 0.636E-03, 0.148E-02] d Energy = 0.1034449E-02 0.250E-04 d Force =-0.7562487E+01[-0.756E+01,-0.757E+01] d Ewald =-0.7562487E+01-0.298E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6402814E-02 (-0.2634960E+00) number of electron 320.0000006 magnetization augmentation part 24.2780057 magnetization free energy = -0.499355943411E+03 energy without entropy= -0.499340475463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4933118E-02 (-0.5528318E-02) number of electron 320.0000006 magnetization augmentation part 24.2795556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 1.0185 free energy = -0.499360876529E+03 energy without entropy= -0.499345641677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2770542E-03 (-0.1104898E-03) number of electron 320.0000006 magnetization augmentation part 24.2763943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 0.9616 1.7286 free energy = -0.499360599475E+03 energy without entropy= -0.499344695045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6148727E-03 (-0.1758275E-03) number of electron 320.0000006 magnetization augmentation part 24.2906011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0744 2.0181 0.9603 0.2449 free energy = -0.499361214347E+03 energy without entropy= -0.499349793291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6592321E-03 (-0.5626414E-04) number of electron 320.0000006 magnetization augmentation part 24.2768568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 2.1645 0.8338 0.8338 0.2215 free energy = -0.499360555115E+03 energy without entropy= -0.499344805499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4060231E-04 (-0.9675808E-04) number of electron 320.0000006 magnetization augmentation part 24.2792371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9410 2.2794 0.9858 0.9858 0.2402 0.2140 free energy = -0.499360595718E+03 energy without entropy= -0.499345522401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5239319E-04 (-0.5074165E-04) number of electron 320.0000006 magnetization augmentation part 24.2784009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9487 2.3916 1.0933 1.0933 0.6764 0.2252 0.2126 free energy = -0.499360543324E+03 energy without entropy= -0.499345191589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3403693E-07 (-0.2040642E-05) number of electron 320.0000006 magnetization augmentation part 24.2784009 magnetization free energy = -0.499360543290E+03 energy without entropy= -0.499345142751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5397 2 -41.5397 3 -44.5547 4 -44.5547 5 -99.8496 6 -96.0143 7 -99.8496 8 -96.0141 9 -79.6096 10 -75.7147 11 -79.6096 12 -75.7149 13 -79.8360 14 -75.2992 15 -79.8360 16 -75.2990 17 -79.1977 18 -76.1529 19 -79.1977 20 -76.1528 21 -79.5384 22 -75.9648 23 -79.5384 24 -75.9647 25 -78.3533 26 -77.0387 27 -78.3533 28 -77.0387 29 -78.6649 30 -76.5473 31 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OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5729913520 eV energy without entropy= -504.5575908125 energy(sigma->0) = -504.56529108 d Force =-0.4275533E-03[-0.213E-02, 0.127E-02] d Energy =-0.4266667E-03-0.887E-06 d Force =-0.1508114E+02[-0.151E+02,-0.151E+02] d Ewald =-0.1508115E+02 0.472E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2636434E-03 (-0.1030528E+00) number of electron 320.0000005 magnetization augmentation part 24.2791869 magnetization free energy = -0.499360279681E+03 energy without entropy= -0.499344998194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1918974E-02 (-0.2166853E-02) number of electron 320.0000005 magnetization augmentation part 24.2780467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.0187 free energy = -0.499362198655E+03 energy without entropy= -0.499346612557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8768579E-04 (-0.4751009E-04) number of electron 320.0000005 magnetization augmentation part 24.2817191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 0.9035 1.2779 free energy = -0.499362110969E+03 energy without entropy= -0.499347558406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4031739E-03 (-0.6417303E-04) number of electron 320.0000005 magnetization augmentation part 24.2675028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 1.9158 0.9650 0.1946 free energy = -0.499362514143E+03 energy without entropy= -0.499344341298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4537386E-03 (-0.5263141E-04) number of electron 320.0000005 magnetization augmentation part 24.2795353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0828 2.1867 0.9789 0.9789 0.1868 free energy = -0.499362060405E+03 energy without entropy= -0.499346882209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6567028E-05 (-0.1540514E-04) number of electron 320.0000005 magnetization augmentation part 24.2789282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 2.2490 1.0147 1.0147 0.1864 0.4055 free energy = -0.499362066972E+03 energy without entropy= -0.499346746677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4903450E-06 (-0.1550656E-04) number of electron 320.0000005 magnetization augmentation part 24.2784638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 2.3327 1.0950 1.0950 0.7069 0.1863 0.2240 free energy = -0.499362066481E+03 energy without entropy= -0.499346598120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3672816E-05 (-0.3693970E-05) number of electron 320.0000005 magnetization augmentation part 24.2784638 magnetization free energy = -0.499362062808E+03 energy without entropy= -0.499346708070E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5396 2 -41.5396 3 -44.5518 4 -44.5518 5 -99.8471 6 -96.0138 7 -99.8471 8 -96.0141 9 -79.6104 10 -75.7128 11 -79.6104 12 -75.7127 13 -79.8335 14 -75.3087 15 -79.8335 16 -75.3090 17 -79.1897 18 -76.1505 19 -79.1897 20 -76.1506 21 -79.5421 22 -75.9596 23 -79.5421 24 -75.9598 25 -78.3548 26 -77.0405 27 -78.3548 28 -77.0405 29 -78.6690 30 -76.5420 31 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0.072509 -0.030242 0.002075 3.21680 3.20900 19.44928 0.049616 0.010775 -0.004383 7.00032 0.14349 23.13192 0.072509 -0.030242 0.002075 6.82204 8.15930 19.44928 0.049616 0.010775 -0.004383 1.03044 1.40426 17.06932 0.005430 -0.014541 0.002377 5.71083 8.39849 13.48809 -0.024715 0.004997 0.034068 4.63568 6.35456 17.06932 0.005430 -0.014541 0.002377 2.10560 3.44819 13.48809 -0.024715 0.004997 0.034068 1.96306 0.18454 16.81352 0.001831 -0.012628 0.004371 4.71048 9.61053 14.04763 0.006591 -0.035540 0.017159 5.56830 5.13483 16.81352 0.001831 -0.012628 0.004371 1.10524 4.66023 14.04763 0.006591 -0.035540 0.017159 1.38638 4.45320 16.44335 0.005532 0.001971 -0.001081 5.72789 5.24002 13.78349 0.024125 0.012732 0.007850 4.99162 9.40349 16.44335 0.005532 0.001971 -0.001081 2.12266 0.28972 13.78349 0.024125 0.012732 0.007850 1.74784 5.86430 16.95311 -0.021767 0.008510 -0.028263 4.98460 3.97869 13.10590 0.000254 -0.014548 0.003496 5.35308 0.91401 16.95311 -0.021767 0.008510 -0.028263 1.37937 8.92898 13.10590 0.000254 -0.014548 0.003496 1.49806 7.78058 15.55627 0.012874 0.003458 0.004691 6.06763 2.03931 13.84823 -0.000862 0.011650 0.010356 5.10330 2.83029 15.55627 0.012874 0.003458 0.004691 2.46239 6.98960 13.84823 -0.000862 0.011650 0.010356 0.17612 7.11312 15.17411 -0.007748 -0.002792 -0.009346 0.23231 2.44689 14.58015 -0.006093 -0.000900 -0.002845 3.78136 2.16282 15.17411 -0.007748 -0.002792 -0.009346 3.83755 7.39718 14.58015 -0.006093 -0.000900 -0.002845 0.96939 1.20813 19.77265 -0.000756 -0.008203 -0.000925 1.18237 6.97500 21.70004 -0.005888 0.038944 0.010932 4.57463 6.15842 19.77265 -0.000756 -0.008203 -0.000925 4.78761 2.02470 21.70004 -0.005888 0.038944 0.010932 1.97316 0.07900 20.33351 -0.004125 0.011084 0.019730 2.08707 8.19338 21.38608 -0.012839 0.004749 0.007450 5.57839 5.02930 20.33351 -0.004125 0.011084 0.019730 5.69230 3.24308 21.38608 -0.012839 0.004749 0.007450 0.86461 4.82399 20.54105 0.012442 0.004681 0.010355 1.14949 3.03394 22.47087 0.005199 -0.000257 -0.013682 4.46985 9.77429 20.54105 0.012442 0.004681 0.010355 4.75473 7.98423 22.47087 0.005199 -0.000257 -0.013682 1.81280 6.00065 19.97848 0.021073 0.011876 -0.008046 1.71683 1.91784 21.54431 0.012854 -0.009433 -0.026833 5.41803 1.05036 19.97848 0.021073 0.011876 -0.008046 5.32207 6.86813 21.54431 0.012854 -0.009433 -0.026833 2.63805 5.47283 23.60926 -0.042935 0.028940 0.021941 2.42537 3.12125 18.86968 0.006791 -0.001288 0.007237 6.24329 0.52254 23.60926 -0.042935 0.028940 0.021941 6.03061 8.07155 18.86968 0.006791 -0.001288 0.007237 0.28100 9.48456 23.76198 -0.028004 0.004506 -0.021214 0.42286 7.86643 18.95713 -0.047924 0.004441 0.023918 3.88623 4.53427 23.76198 -0.028004 0.004506 -0.021214 4.02809 2.91614 18.95713 -0.047924 0.004441 0.023918 ----------------------------------------------------------------------------------- total drift: 0.004083 0.001443 0.003523 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5736541676 eV energy without entropy= -504.5582994296 energy(sigma->0) = -504.56597680 d Force = 0.6540782E-03[-0.225E-04, 0.133E-02] d Energy = 0.6628156E-03-0.874E-05 d Force = 0.9431688E+01[ 0.944E+01, 0.942E+01] d Ewald = 0.9431689E+01-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2492114E-05 (-0.2436640E-01) number of electron 320.0000006 magnetization augmentation part 24.2816866 magnetization free energy = -0.499362068973E+03 energy without entropy= -0.499347103404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5991694E-03 (-0.5247199E-03) number of electron 320.0000006 magnetization augmentation part 24.2732230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4918 0.4918 free energy = -0.499362668143E+03 energy without entropy= -0.499345561579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1980286E-04 (-0.3074600E-04) number of electron 320.0000006 magnetization augmentation part 24.2869223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5473 0.8846 0.2100 free energy = -0.499362687946E+03 energy without entropy= -0.499349431046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1964915E-03 (-0.9040287E-05) number of electron 320.0000006 magnetization augmentation part 24.2795687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 2.0503 0.9827 0.1986 free energy = -0.499362491454E+03 energy without entropy= -0.499346940961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3190882E-05 (-0.9781997E-05) number of electron 320.0000006 magnetization augmentation part 24.2795687 magnetization free energy = -0.499362488263E+03 energy without entropy= -0.499347056617E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5388 2 -41.5389 3 -44.5537 4 -44.5537 5 -99.8460 6 -96.0123 7 -99.8460 8 -96.0119 9 -79.6102 10 -75.7090 11 -79.6102 12 -75.7099 13 -79.8343 14 -75.3092 15 -79.8343 16 -75.3079 17 -79.1881 18 -76.1468 19 -79.1881 20 -76.1468 21 -79.5396 22 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-.127E-02 -.443E+02 0.435E+02 -.238E+03 0.487E+02 -.483E+02 0.243E+03 -.440E+01 0.486E+01 -.522E+01 0.471E-03 -.457E-03 0.101E-03 -.325E+02 0.179E+02 -.123E+02 0.388E+02 -.202E+02 0.854E+01 -.630E+01 0.226E+01 0.376E+01 -.369E-03 0.250E-03 -.977E-03 -.443E+02 0.435E+02 -.238E+03 0.487E+02 -.483E+02 0.243E+03 -.440E+01 0.486E+01 -.522E+01 0.471E-03 -.452E-03 0.101E-03 -.325E+02 0.179E+02 -.123E+02 0.388E+02 -.202E+02 0.854E+01 -.630E+01 0.226E+01 0.376E+01 -.369E-03 0.312E-03 -.836E-03 ----------------------------------------------------------------------------------------------- 0.144E+02 0.452E+02 0.941E+02 0.000E+00 0.700E-12 0.380E-11 -.144E+02 -.452E+02 -.938E+02 0.125E-01 -.123E-01 -.324E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09099 9.79254 15.11455 -0.008531 -0.015604 0.024164 3.48575 4.84224 15.11455 -0.008531 -0.015604 0.024164 6.88527 9.11211 21.20153 -0.016913 -0.042905 -0.042990 3.28003 4.16182 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5.58893 2.25314 18.87882 -0.004643 0.010867 -0.013607 1.59465 7.29018 12.69133 0.001477 -0.000958 0.002666 1.30876 0.77054 16.38239 -0.014413 0.009587 -0.001537 5.38180 8.91163 14.32501 0.017923 0.007865 -0.048629 4.91400 5.72084 16.38239 -0.014413 0.009587 -0.001537 1.77657 3.96134 14.32501 0.017923 0.007865 -0.048629 2.11140 4.96284 16.85681 -0.016294 0.005707 -0.002814 4.84953 4.77419 13.69167 0.000139 -0.004823 -0.013509 5.71663 0.01255 16.85681 -0.016294 0.005707 -0.002814 1.24429 9.72449 13.69167 0.000139 -0.004823 -0.013509 0.54390 7.82309 15.81387 -0.007478 0.007093 0.011293 6.62169 1.92849 14.73480 0.007146 -0.007238 -0.003901 4.14913 2.87280 15.81387 -0.007478 0.007093 0.011293 3.01645 6.87879 14.73480 0.007146 -0.007238 -0.003901 1.15794 0.60777 20.57366 -0.001610 -0.011789 0.012181 1.28297 7.93431 21.92989 0.011573 -0.015217 -0.023033 4.76317 5.55806 20.57366 -0.001610 -0.011789 0.012181 4.88821 2.98401 21.92989 0.011573 -0.015217 -0.023033 1.65970 5.40276 20.77953 0.019258 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5.02947 20.33347 -0.001753 0.009430 0.019292 5.69242 3.24315 21.38628 0.002911 0.011036 -0.001560 0.86478 4.82417 20.54152 0.011534 0.005400 0.007512 1.15011 3.03490 22.46945 -0.001848 0.001880 -0.009730 4.47001 9.77446 20.54152 0.011534 0.005400 0.007512 4.75534 7.98519 22.46945 -0.001848 0.001880 -0.009730 1.81293 6.00067 19.97759 0.019831 0.011078 -0.003419 1.71778 1.91765 21.54447 0.015485 -0.000262 -0.021025 5.41817 1.05037 19.97759 0.019831 0.011078 -0.003419 5.32302 6.86794 21.54447 0.015485 -0.000262 -0.021025 2.63838 5.47365 23.60944 -0.031299 0.023146 0.014414 2.42570 3.12042 18.86986 0.011430 -0.003053 0.005845 6.24362 0.52335 23.60944 -0.031299 0.023146 0.014414 6.03094 8.07071 18.86986 0.011430 -0.003053 0.005845 0.27949 9.48323 23.76202 -0.012624 -0.011920 -0.002558 0.42359 7.86680 18.95726 -0.027678 -0.004759 0.005944 3.88472 4.53294 23.76202 -0.012624 -0.011920 -0.002558 4.02882 2.91651 18.95726 -0.027678 -0.004759 0.005944 ----------------------------------------------------------------------------------- total drift: 0.001181 0.004037 -0.008224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5745692106 eV energy without entropy= -504.5591375649 energy(sigma->0) = -504.56685339 d Force = 0.8803808E-03[ 0.695E-03, 0.107E-02] d Energy = 0.9150430E-03-0.347E-04 d Force =-0.5466193E+01[-0.546E+01,-0.547E+01] d Ewald =-0.5466194E+01 0.156E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000915 1 .order -0.000880 -0.001065 -0.000695 (g-gl).g = 0.578E-02 g.g = 0.592E-02 gl.gl = 0.540E-02 g(Force) = 0.592E-02 g(Stress)= 0.000E+00 ortho = 0.554E-04 gamma = 1.07032 trial = 0.17833 opt step = 0.51326 (harmonic = 0.51326) maximal distance =0.00327608 next E = -504.575187 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1474689E-02 (-0.8617755E-01) number of electron 320.0000007 magnetization augmentation part 24.2856511 magnetization free energy = -0.499361016765E+03 energy without entropy= -0.499346423543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2169506E-02 (-0.1947291E-02) number of electron 320.0000007 magnetization augmentation part 24.2702355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4731 0.4731 free energy = -0.499363186271E+03 energy without entropy= -0.499344929646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3620284E-04 (-0.5173259E-03) number of electron 320.0000007 magnetization augmentation part 24.2940308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5564 0.8967 0.2161 free energy = -0.499363222474E+03 energy without entropy= -0.499351607058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6635189E-03 (-0.4081217E-04) number of electron 320.0000007 magnetization augmentation part 24.2818233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 0.9816 0.9816 0.2095 free energy = -0.499362558955E+03 energy without entropy= -0.499346911653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2588761E-03 (-0.3878879E-03) number of electron 320.0000007 magnetization augmentation part 24.2849535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 2.1683 0.9626 0.2134 0.2134 free energy = -0.499362817831E+03 energy without entropy= -0.499348186981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2802191E-03 (-0.8483333E-04) number of electron 320.0000007 magnetization augmentation part 24.2825491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 2.3483 0.9963 0.9963 0.2269 0.2142 free energy = -0.499362537612E+03 energy without entropy= -0.499347046497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8944022E-05 (-0.2324184E-04) number of electron 320.0000007 magnetization augmentation part 24.2829584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 2.3439 1.0848 1.0848 0.7534 0.2143 0.2286 free energy = -0.499362528668E+03 energy without entropy= -0.499347123642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1538298E-05 (-0.1484171E-05) number of electron 320.0000007 magnetization augmentation part 24.2829584 magnetization free energy = -0.499362527130E+03 energy without entropy= -0.499347207509E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5364 2 -41.5364 3 -44.5578 4 -44.5578 5 -99.8441 6 -96.0092 7 -99.8441 8 -96.0094 9 -79.6119 10 -75.7070 11 -79.6119 12 -75.7065 13 -79.8366 14 -75.3127 15 -79.8366 16 -75.3135 17 -79.1851 18 -76.1415 19 -79.1851 20 -76.1414 21 -79.5320 22 -75.9539 23 -79.5320 24 -75.9544 25 -78.3510 26 -77.0400 27 -78.3510 28 -77.0400 29 -78.6633 30 -76.5386 31 -78.6633 32 -76.5387 33 -77.4664 34 -77.3785 35 -77.4664 36 -77.3785 37 -80.5452 38 -80.5858 39 -80.5452 40 -80.5858 41 -80.4763 42 -80.8094 43 -80.4763 44 -80.8094 45 -81.7510 46 -79.7984 47 -81.7510 48 -79.7984 49 -42.2898 50 -39.5464 51 -42.2898 52 -39.5465 53 -42.0807 54 -40.1591 55 -42.0807 56 -40.1592 57 -42.3753 58 -39.7861 59 -42.3753 60 -39.7861 61 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----------------------------------------------------------------------------------------------- 0.143E+02 0.453E+02 0.940E+02 0.149E-12 -.423E-12 -.310E-11 -.143E+02 -.453E+02 -.941E+02 0.626E-02 -.650E-02 0.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09032 9.79286 15.11500 -0.010893 -0.017967 0.023859 3.48508 4.84256 15.11500 -0.010893 -0.017967 0.023859 6.88489 9.11334 21.20067 -0.007475 -0.049783 -0.043782 3.27966 4.16305 21.20067 -0.007475 -0.049783 -0.043782 3.15012 8.13295 18.86919 -0.015547 -0.029355 0.010254 3.85625 1.64598 12.58987 -0.030053 -0.003316 0.012590 6.75536 3.18266 18.86919 -0.015547 -0.029355 0.010254 0.25102 6.59628 12.58987 -0.030053 -0.003316 0.012590 0.78840 2.36898 18.70331 -0.008348 0.058819 0.005125 6.40931 7.61562 12.38725 0.003021 0.000348 -0.000563 4.39363 7.31928 18.70331 -0.008348 0.058819 0.005125 2.80407 2.66533 12.38725 0.003021 0.000348 -0.000563 3.21053 8.77472 20.28179 0.012931 0.011094 -0.007104 3.85743 0.58200 11.61762 0.004555 -0.021089 -0.017165 6.81577 3.82442 20.28179 0.012931 0.011094 -0.007104 0.25220 5.53229 11.61762 0.004555 -0.021089 -0.017165 3.05049 9.18587 17.88390 0.023098 -0.028273 0.035038 3.62258 1.02073 14.01370 0.000055 0.000011 0.006501 6.65572 4.23557 17.88390 0.023098 -0.028273 0.035038 0.01734 5.97102 14.01370 0.000055 0.000011 0.006501 1.98557 7.20446 18.87868 -0.012097 0.000216 -0.008680 5.19851 2.33969 12.69157 0.004997 0.001771 -0.002842 5.59081 2.25417 18.87868 -0.012097 0.000216 -0.008680 1.59327 7.28998 12.69157 0.004997 0.001771 -0.002842 1.30681 0.76960 16.38415 0.001777 -0.014591 -0.013614 5.38142 8.91067 14.32424 0.028706 0.005471 -0.025275 4.91205 5.71989 16.38415 0.001777 -0.014591 -0.013614 1.77618 3.96037 14.32424 0.028706 0.005471 -0.025275 2.10962 4.96495 16.85426 -0.026228 0.010614 -0.004179 4.84992 4.77363 13.69381 0.016915 0.000757 -0.014294 5.71486 0.01466 16.85426 -0.026228 0.010614 -0.004179 1.24469 9.72392 13.69381 0.016915 0.000757 -0.014294 0.54359 7.82289 15.81501 -0.010147 -0.001040 0.006625 6.62169 1.92862 14.73374 0.002608 -0.018861 0.014395 4.14882 2.87259 15.81501 -0.010147 -0.001040 0.006625 3.01645 6.87891 14.73374 0.002608 -0.018861 0.014395 1.15840 0.60801 20.57380 -0.004562 -0.005460 0.010987 1.28438 7.93552 21.93042 -0.021228 -0.015238 -0.004018 4.76364 5.55831 20.57380 -0.004562 -0.005460 0.010987 4.88962 2.98522 21.93042 -0.021228 -0.015238 -0.004018 1.66003 5.40363 20.77893 0.024136 -0.010433 -0.012847 1.98729 2.72040 22.08548 0.002028 0.003373 -0.011877 5.26527 0.45334 20.77893 0.024136 -0.010433 -0.012847 5.59252 7.67069 22.08548 0.002028 0.003373 -0.011877 3.39540 5.09200 23.13293 -0.005758 0.036481 -0.030926 3.21961 3.20882 19.44732 -0.030509 0.047421 0.061336 7.00064 0.14170 23.13293 -0.005758 0.036481 -0.030926 6.82484 8.15911 19.44732 -0.030509 0.047421 0.061336 1.02683 1.40159 17.07172 -0.002688 0.009905 0.030046 5.71109 8.39722 13.48826 -0.024000 -0.005207 0.009754 4.63207 6.35189 17.07172 -0.002688 0.009905 0.030046 2.10585 3.44693 13.48826 -0.024000 -0.005207 0.009754 1.96256 0.18420 16.81505 -0.015254 0.000906 -0.005029 4.71072 9.60890 14.04726 -0.011126 -0.020113 0.006175 5.56779 5.13450 16.81505 -0.015254 0.000906 -0.005029 1.10549 4.65860 14.04726 -0.011126 -0.020113 0.006175 1.38591 4.45093 16.44180 0.011581 0.008990 0.003049 5.72912 5.23984 13.78592 0.005328 0.005612 0.009756 4.99115 9.40122 16.44180 0.011581 0.008990 0.003049 2.12388 0.28955 13.78592 0.005328 0.005612 0.009756 1.74075 5.86663 16.94428 -0.016402 -0.001702 -0.030044 4.98508 3.97900 13.10775 -0.004059 -0.018706 0.002913 5.34599 0.91633 16.94428 -0.016402 -0.001702 -0.030044 1.37984 8.92930 13.10775 -0.004059 -0.018706 0.002913 1.49716 7.78115 15.55620 0.010246 0.006319 0.005844 6.06721 2.03938 13.84833 -0.007074 0.014627 -0.008312 5.10240 2.83085 15.55620 0.010246 0.006319 0.005844 2.46197 6.98967 13.84833 -0.007074 0.014627 -0.008312 0.17505 7.11285 15.17523 -0.002179 0.003652 -0.005201 0.23245 2.44597 14.57900 0.011248 0.013336 -0.010446 3.78029 2.16256 15.17523 -0.002179 0.003652 -0.005201 3.83769 7.39626 14.57900 0.011248 0.013336 -0.010446 0.96989 1.20853 19.77283 0.001969 -0.008124 -0.000702 1.18270 6.97762 21.70063 -0.007113 0.020267 0.007007 4.57512 6.15883 19.77283 0.001969 -0.008124 -0.000702 4.78793 2.02732 21.70063 -0.007113 0.020267 0.007007 1.97347 0.07949 20.33341 0.002582 0.006546 0.018055 2.08742 8.19356 21.38664 0.032428 0.022854 -0.019023 5.57871 5.02978 20.33341 0.002582 0.006546 0.018055 5.69265 3.24327 21.38664 0.032428 0.022854 -0.019023 0.86509 4.82449 20.54242 0.009487 0.006691 0.001532 1.15127 3.03670 22.46679 -0.013380 0.005662 -0.003942 4.47033 9.77479 20.54242 0.009487 0.006691 0.001532 4.75650 7.98700 22.46679 -0.013380 0.005662 -0.003942 1.81318 6.00069 19.97593 0.017427 0.009801 0.004615 1.71957 1.91729 21.54479 0.020663 0.017177 -0.010475 5.41841 1.05040 19.97593 0.017427 0.009801 0.004615 5.32480 6.86759 21.54479 0.020663 0.017177 -0.010475 2.63901 5.47518 23.60980 -0.007723 0.011597 -0.000668 2.42632 3.11885 18.87020 0.020261 -0.006128 0.002423 6.24424 0.52489 23.60980 -0.007723 0.011597 -0.000668 6.03156 8.06915 18.87020 0.020261 -0.006128 0.002423 0.27665 9.48073 23.76211 0.014846 -0.042840 0.031598 0.42496 7.86749 18.95750 0.010951 -0.022093 -0.028469 3.88189 4.53044 23.76211 0.014846 -0.042840 0.031598 4.03019 2.91720 18.95750 0.010951 -0.022093 -0.028469 ----------------------------------------------------------------------------------- total drift: 0.003908 0.000447 -0.001426 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5755260348 eV energy without entropy= -504.5602064145 energy(sigma->0) = -504.56786622 d Force = 0.8794754E-03[ 0.453E-03, 0.131E-02] d Energy = 0.9568241E-03-0.773E-04 d Force =-0.1025018E+02[-0.102E+02,-0.103E+02] d Ewald =-0.1025018E+02 0.130E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8887641E-02 (-0.3441018E+00) number of electron 320.0000010 magnetization augmentation part 24.2938419 magnetization free energy = -0.499353641027E+03 energy without entropy= -0.499339930468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8413552E-02 (-0.7378275E-02) number of electron 320.0000010 magnetization augmentation part 24.2631484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5027 0.5027 free energy = -0.499362054579E+03 energy without entropy= -0.499341688359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1945584E-03 (-0.4553455E-03) number of electron 320.0000010 magnetization augmentation part 24.3100569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5664 0.9041 0.2288 free energy = -0.499362249137E+03 energy without entropy= -0.499354849914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2586227E-02 (-0.1233495E-03) number of electron 320.0000010 magnetization augmentation part 24.2883655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0586 1.9730 0.9806 0.2222 free energy = -0.499359662910E+03 energy without entropy= -0.499344429470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5290693E-03 (-0.4744527E-03) number of electron 320.0000010 magnetization augmentation part 24.2829597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 2.1793 0.9693 0.2364 0.2364 free energy = -0.499360191980E+03 energy without entropy= -0.499343719836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5036095E-03 (-0.4784877E-03) number of electron 320.0000010 magnetization augmentation part 24.2853636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 2.2663 0.9990 0.9990 0.2149 0.2149 free energy = -0.499359688370E+03 energy without entropy= -0.499343457672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5845560E-04 (-0.1982810E-04) number of electron 320.0000010 magnetization augmentation part 24.2898256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9934 2.3460 1.1478 1.1478 0.8881 0.2154 0.2154 free energy = -0.499359629914E+03 energy without entropy= -0.499344706217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4895366E-05 (-0.2757507E-05) number of electron 320.0000010 magnetization augmentation part 24.2898256 magnetization free energy = -0.499359625019E+03 energy without entropy= -0.499344243768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5317 2 -41.5317 3 -44.5660 4 -44.5660 5 -99.8403 6 -96.0030 7 -99.8403 8 -96.0032 9 -79.6135 10 -75.6987 11 -79.6135 12 -75.6989 13 -79.8408 14 -75.3186 15 -79.8408 16 -75.3185 17 -79.1789 18 -76.1296 19 -79.1789 20 -76.1296 21 -79.5196 22 -75.9474 23 -79.5196 24 -75.9472 25 -78.3460 26 -77.0390 27 -78.3460 28 -77.0391 29 -78.6557 30 -76.5341 31 -78.6557 32 -76.5342 33 -77.4624 34 -77.3768 35 -77.4625 36 -77.3767 37 -80.5584 38 -80.5936 39 -80.5584 40 -80.5936 41 -80.4781 42 -80.8167 43 -80.4781 44 -80.8167 45 -81.7518 46 -79.8004 47 -81.7518 48 -79.8004 49 -42.2978 50 -39.5524 51 -42.2978 52 -39.5524 53 -42.0687 54 -40.1701 55 -42.0688 56 -40.1701 57 -42.3654 58 -39.7677 59 -42.3654 60 -39.7676 61 -42.4056 62 -39.7462 63 -42.4056 64 -39.7462 65 -41.1610 66 -39.6445 67 -41.1610 68 -39.6445 69 -40.1932 70 -41.1348 71 -40.1932 72 -41.1348 73 -43.3303 74 -44.1332 75 -43.3303 76 -44.1332 77 -43.8378 78 -43.8258 79 -43.8378 80 -43.8258 81 -43.4895 82 -44.9295 83 -43.4895 84 -44.9295 85 -43.4354 86 -43.7969 87 -43.4354 88 -43.7969 89 -45.5955 90 -43.1965 91 -45.5955 92 -43.1965 93 -45.5209 94 -43.0883 95 -45.5209 96 -43.0883 E-fermi : -1.8354 XC(G=0): -4.3239 alpha+bet : -3.1374 Fermi energy: -1.8353548388 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2794 2.00000 2 -28.2626 2.00000 3 -26.4336 2.00000 4 -26.4270 2.00000 5 -25.6049 2.00000 6 -25.5586 2.00000 7 -25.3801 2.00000 8 -25.3487 2.00000 9 -25.2067 2.00000 10 -25.0381 2.00000 11 -24.9289 2.00000 12 -24.9176 2.00000 13 -24.4693 2.00000 14 -24.4654 2.00000 15 -24.4310 2.00000 16 -24.4111 2.00000 17 -24.1271 2.00000 18 -24.1178 2.00000 19 -24.0938 2.00000 20 -24.0782 2.00000 21 -23.9391 2.00000 22 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----------------------------------------------------------------------------------------------- 0.141E+02 0.455E+02 0.954E+02 -.142E-11 0.163E-12 0.139E-11 -.142E+02 -.455E+02 -.949E+02 0.201E-01 -.153E-01 -.544E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08897 9.79350 15.11591 -0.015500 -0.022674 0.023095 3.48373 4.84321 15.11591 -0.015500 -0.022674 0.023095 6.88414 9.11580 21.19896 0.011479 -0.063505 -0.044940 3.27891 4.16550 21.19896 0.011479 -0.063505 -0.044940 3.15349 8.13458 18.86985 -0.048633 -0.041568 -0.028067 3.85488 1.64433 12.59003 -0.043004 0.055667 0.104995 6.75872 3.18428 18.86985 -0.048633 -0.041568 -0.028067 0.24965 6.59462 12.59003 -0.043004 0.055667 0.104995 0.79075 2.36971 18.70205 0.015689 0.062695 0.017628 6.40674 7.61250 12.38693 0.002762 0.001353 -0.010772 4.39598 7.32000 18.70205 0.015689 0.062695 0.017628 2.80150 2.66220 12.38693 0.002762 0.001353 -0.010772 3.21362 8.77470 20.28191 0.024340 0.028801 0.018053 3.85645 0.57928 11.62137 0.007514 -0.084873 -0.083046 6.81885 3.82440 20.28191 0.024340 0.028801 0.018053 0.25122 5.52958 11.62137 0.007514 -0.084873 -0.083046 3.05164 9.18718 17.88447 0.039665 -0.018648 0.039261 3.62164 1.02104 14.01579 -0.001669 -0.000928 0.000311 6.65687 4.23689 17.88447 0.039665 -0.018648 0.039261 0.01640 5.97134 14.01579 -0.001669 -0.000928 0.000311 1.98933 7.20651 18.87842 -0.029948 -0.022692 0.001713 5.19576 2.33931 12.69205 0.016385 0.007761 -0.016488 5.59456 2.25622 18.87842 -0.029948 -0.022692 0.001713 1.59052 7.28960 12.69205 0.016385 0.007761 -0.016488 1.30291 0.76770 16.38768 0.038535 -0.061177 -0.039869 5.38064 8.90873 14.32271 0.051413 0.002235 0.022828 4.90814 5.71800 16.38768 0.038535 -0.061177 -0.039869 1.77540 3.95844 14.32271 0.051413 0.002235 0.022828 2.10607 4.96917 16.84914 -0.047413 0.017332 -0.002269 4.85071 4.77249 13.69808 0.049959 0.013201 -0.020028 5.71130 0.01887 16.84914 -0.047413 0.017332 -0.002269 1.24547 9.72278 13.69808 0.049959 0.013201 -0.020028 0.54296 7.82248 15.81729 -0.014385 -0.017280 -0.005361 6.62169 1.92887 14.73162 -0.006664 -0.042327 0.054246 4.14820 2.87218 15.81729 -0.014385 -0.017280 -0.005361 3.01645 6.87917 14.73162 -0.006664 -0.042327 0.054246 1.15932 0.60850 20.57407 -0.011943 0.006800 0.008624 1.28721 7.93794 21.93148 -0.089763 -0.016378 0.033718 4.76456 5.55880 20.57407 -0.011943 0.006800 0.008624 4.89245 2.98765 21.93148 -0.089763 -0.016378 0.033718 1.66069 5.40537 20.77774 0.033274 -0.002706 -0.021668 1.99066 2.72144 22.08581 0.007697 -0.041268 -0.049467 5.26593 0.45507 20.77774 0.033274 -0.002706 -0.021668 5.59590 7.67174 22.08581 0.007697 -0.041268 -0.049467 3.39582 5.08966 23.13424 -0.107200 0.125295 -0.074792 3.22327 3.20857 19.44475 -0.137381 0.095478 0.147327 7.00105 0.13937 23.13424 -0.107200 0.125295 -0.074792 6.82851 8.15887 19.44475 -0.137381 0.095478 0.147327 1.02212 1.39811 17.07485 -0.013306 0.041623 0.066014 5.71141 8.39557 13.48848 -0.023169 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7.11251 15.17669 0.005042 0.012082 0.000120 0.23264 2.44476 14.57750 0.034220 0.032073 -0.020539 3.77890 2.16221 15.17669 0.005042 0.012082 0.000120 3.83787 7.39506 14.57750 0.034220 0.032073 -0.020539 0.97054 1.20907 19.77305 0.005506 -0.007875 -0.000726 1.18312 6.98104 21.70141 -0.008942 -0.004553 0.001864 4.57577 6.15936 19.77305 0.005506 -0.007875 -0.000726 4.78835 2.03075 21.70141 -0.008942 -0.004553 0.001864 1.97389 0.08012 20.33327 0.011519 0.000496 0.015646 2.08788 8.19380 21.38737 0.092632 0.046721 -0.054632 5.57912 5.03042 20.33327 0.011519 0.000496 0.015646 5.69312 3.24350 21.38737 0.092632 0.046721 -0.054632 0.86572 4.82514 20.54422 0.005696 0.009375 -0.010083 1.15359 3.04031 22.46145 -0.037052 0.013343 0.008237 4.47095 9.77544 20.54422 0.005696 0.009375 -0.010083 4.75882 7.99061 22.46145 -0.037052 0.013343 0.008237 1.81368 6.00074 19.97260 0.012642 0.007027 0.021063 1.72314 1.91658 21.54541 0.030748 0.051563 0.010520 5.41891 1.05045 19.97260 0.012642 0.007027 0.021063 5.32837 6.86688 21.54541 0.030748 0.051563 0.010520 2.64025 5.47825 23.61051 0.038086 -0.011528 -0.029804 2.42756 3.11573 18.87088 0.038476 -0.012282 -0.003808 6.24549 0.52795 23.61051 0.038086 -0.011528 -0.029804 6.03280 8.06602 18.87088 0.038476 -0.012282 -0.003808 0.27098 9.47574 23.76229 0.069664 -0.105651 0.101010 0.42770 7.86887 18.95798 0.089414 -0.057202 -0.097591 3.87622 4.52544 23.76229 0.069664 -0.105651 0.101010 4.03294 2.91857 18.95798 0.089414 -0.057202 -0.097591 ----------------------------------------------------------------------------------- total drift: 0.001481 -0.001300 0.003432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5744523087 eV energy without entropy= -504.5590710579 energy(sigma->0) = -504.56676168 d Force =-0.1096015E-02[-0.310E-02, 0.906E-03] d Energy =-0.1073726E-02-0.223E-04 d Force =-0.2043818E+02[-0.204E+02,-0.205E+02] d Ewald =-0.2043818E+02 0.908E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1014971E-02 (-0.2056624E+00) number of electron 320.0000008 magnetization augmentation part 24.2807605 magnetization free energy = -0.499358614943E+03 energy without entropy= -0.499342294119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4799999E-02 (-0.4452078E-02) number of electron 320.0000008 magnetization augmentation part 24.3010743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5679 0.5679 free energy = -0.499363414942E+03 energy without entropy= -0.499353020497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4297450E-03 (-0.2365709E-03) number of electron 320.0000008 magnetization augmentation part 24.2642855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5475 0.8722 0.2228 free energy = -0.499363844687E+03 energy without entropy= -0.499343912563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1539425E-02 (-0.7933899E-04) number of electron 320.0000008 magnetization augmentation part 24.2889113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 1.9720 0.9896 0.1969 free energy = -0.499362305262E+03 energy without entropy= -0.499348284674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.7537458E-04 (-0.7094493E-04) number of electron 320.0000008 magnetization augmentation part 24.2816991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 2.2465 0.9523 0.9523 0.1955 free energy = -0.499362229888E+03 energy without entropy= -0.499346233776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2971909E-05 (-0.2087560E-04) number of electron 320.0000008 magnetization augmentation part 24.2847399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 2.3029 0.9739 0.9739 0.1954 0.4607 free energy = -0.499362226916E+03 energy without entropy= -0.499347028654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1970959E-05 (-0.3161495E-04) number of electron 320.0000008 magnetization augmentation part 24.2846934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 2.4041 1.1220 1.1220 0.7720 0.1955 0.2208 free energy = -0.499362228887E+03 energy without entropy= -0.499347016111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9289950E-05 (-0.7464314E-05) number of electron 320.0000008 magnetization augmentation part 24.2846934 magnetization free energy = -0.499362219597E+03 energy without entropy= -0.499346948628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5340 2 -41.5340 3 -44.5600 4 -44.5600 5 -99.8433 6 -96.0083 7 -99.8433 8 -96.0085 9 -79.6116 10 -75.7049 11 -79.6116 12 -75.7047 13 -79.8375 14 -75.3144 15 -79.8375 16 -75.3147 17 -79.1834 18 -76.1382 19 -79.1834 20 -76.1381 21 -79.5297 22 -75.9532 23 -79.5297 24 -75.9532 25 -78.3492 26 -77.0393 27 -78.3492 28 -77.0393 29 -78.6611 30 -76.5374 31 -78.6611 32 -76.5374 33 -77.4639 34 -77.3779 35 -77.4639 36 -77.3779 37 -80.5485 38 -80.5876 39 -80.5485 40 -80.5876 41 -80.4771 42 -80.8108 43 -80.4771 44 -80.8108 45 -81.7509 46 -79.7993 47 -81.7509 48 -79.7993 49 -42.2910 50 -39.5476 51 -42.2910 52 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0.852E+01 -.636E+01 0.227E+01 0.378E+01 0.172E-03 -.168E-03 0.634E-03 ----------------------------------------------------------------------------------------------- 0.143E+02 0.453E+02 0.940E+02 0.668E-12 -.686E-12 0.301E-11 -.143E+02 -.453E+02 -.943E+02 -.189E-01 0.137E-01 0.315E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09001 9.79300 15.11521 -0.011930 -0.019115 0.023982 3.48478 4.84271 15.11521 -0.011930 -0.019115 0.023982 6.88472 9.11390 21.20029 -0.003237 -0.052830 -0.043993 3.27949 4.16360 21.20029 -0.003237 -0.052830 -0.043993 3.15088 8.13332 18.86934 -0.023374 -0.032112 0.000565 3.85594 1.64561 12.58990 -0.032898 0.009554 0.033464 6.75612 3.18303 18.86934 -0.023374 -0.032112 0.000565 0.25071 6.59590 12.58990 -0.032898 0.009554 0.033464 0.78893 2.36915 18.70303 -0.002973 0.059578 0.008460 6.40873 7.61491 12.38718 0.003514 -0.000563 -0.002752 4.39416 7.31944 18.70303 -0.002973 0.059578 0.008460 2.80349 2.66462 12.38718 0.003514 -0.000563 -0.002752 3.21123 8.77471 20.28182 0.015335 0.015175 -0.000978 3.85721 0.58138 11.61847 0.005135 -0.034151 -0.030202 6.81647 3.82442 20.28182 0.015335 0.015175 -0.000978 0.25197 5.53168 11.61847 0.005135 -0.034151 -0.030202 3.05075 9.18617 17.88403 0.026759 -0.026507 0.036671 3.62236 1.02080 14.01418 -0.000076 0.000081 0.003778 6.65598 4.23587 17.88403 0.026759 -0.026507 0.036671 0.01713 5.97109 14.01418 -0.000076 0.000081 0.003778 1.98642 7.20493 18.87862 -0.015423 -0.004205 -0.005801 5.19789 2.33960 12.69168 0.005999 0.002168 -0.006347 5.59166 2.25463 18.87862 -0.015423 -0.004205 -0.005801 1.59265 7.28990 12.69168 0.005999 0.002168 -0.006347 1.30593 0.76917 16.38495 0.009799 -0.024422 -0.019338 5.38124 8.91023 14.32390 0.033966 0.004082 -0.015319 4.91116 5.71946 16.38495 0.009799 -0.024422 -0.019338 1.77600 3.95993 14.32390 0.033966 0.004082 -0.015319 2.10882 4.96591 16.85310 -0.030431 0.012212 -0.003186 4.85010 4.77337 13.69477 0.024653 0.004005 -0.015529 5.71405 0.01561 16.85310 -0.030431 0.012212 -0.003186 1.24487 9.72366 13.69477 0.024653 0.004005 -0.015529 0.54345 7.82279 15.81553 -0.011444 -0.004760 0.003716 6.62169 1.92868 14.73326 0.000067 -0.024087 0.022846 4.14868 2.87250 15.81553 -0.011444 -0.004760 0.003716 3.01645 6.87897 14.73326 0.000067 -0.024087 0.022846 1.15861 0.60812 20.57386 -0.006024 -0.002871 0.010601 1.28502 7.93607 21.93066 -0.036321 -0.014941 0.004146 4.76384 5.55842 20.57386 -0.006024 -0.002871 0.010601 4.89026 2.98577 21.93066 -0.036321 -0.014941 0.004146 1.66018 5.40402 20.77866 0.026414 -0.008537 -0.014791 1.98805 2.72063 22.08556 0.003432 -0.006719 -0.020680 5.26542 0.45373 20.77866 0.026414 -0.008537 -0.014791 5.59329 7.67093 22.08556 0.003432 -0.006719 -0.020680 3.39550 5.09147 23.13322 -0.028479 0.055800 -0.040886 3.22044 3.20876 19.44674 -0.053526 0.058063 0.081045 7.00073 0.14117 23.13322 -0.028479 0.055800 -0.040886 6.82567 8.15906 19.44674 -0.053526 0.058063 0.081045 1.02576 1.40080 17.07243 -0.005015 0.016859 0.037890 5.71116 8.39685 13.48831 -0.023947 -0.007845 0.003051 4.63100 6.35110 17.07243 -0.005015 0.016859 0.037890 2.10592 3.44655 13.48831 -0.023947 -0.007845 0.003051 1.96241 0.18410 16.81550 -0.020327 0.005001 -0.007959 4.71080 9.60842 14.04715 -0.016329 -0.015637 0.002907 5.56764 5.13440 16.81550 -0.020327 0.005001 -0.007959 1.10556 4.65812 14.04715 -0.016329 -0.015637 0.002907 1.38577 4.45026 16.44134 0.013633 0.011306 0.004435 5.72948 5.23979 13.78663 -0.000321 0.003494 0.010393 4.99101 9.40055 16.44134 0.013633 0.011306 0.004435 2.12424 0.28950 13.78663 -0.000321 0.003494 0.010393 1.73866 5.86731 16.94168 -0.014839 -0.005425 -0.030922 4.98522 3.97909 13.10830 -0.005343 -0.019903 0.002752 5.34390 0.91702 16.94168 -0.014839 -0.005425 -0.030922 1.37998 8.92939 13.10830 -0.005343 -0.019903 0.002752 1.49690 7.78132 15.55618 0.009523 0.007217 0.006212 6.06708 2.03940 13.84835 -0.008513 0.015517 -0.013350 5.10213 2.83102 15.55618 0.009523 0.007217 0.006212 2.46185 6.98969 13.84835 -0.008513 0.015517 -0.013350 0.17474 7.11278 15.17556 -0.000515 0.005873 -0.003652 0.23250 2.44569 14.57866 0.016432 0.017582 -0.012676 3.77997 2.16248 15.17556 -0.000515 0.005873 -0.003652 3.83773 7.39599 14.57866 0.016432 0.017582 -0.012676 0.97004 1.20866 19.77288 0.002660 -0.007809 -0.001068 1.18279 6.97839 21.70081 -0.007538 0.014536 0.005776 4.57527 6.15895 19.77288 0.002660 -0.007809 -0.001068 4.78803 2.02810 21.70081 -0.007538 0.014536 0.005776 1.97357 0.07963 20.33338 0.004686 0.005094 0.017437 2.08752 8.19361 21.38681 0.045747 0.028161 -0.026984 5.57880 5.02993 20.33338 0.004686 0.005094 0.017437 5.69276 3.24332 21.38681 0.045747 0.028161 -0.026984 0.86523 4.82464 20.54283 0.008502 0.007198 -0.001162 1.15179 3.03752 22.46558 -0.018771 0.007495 -0.001270 4.47047 9.77493 20.54283 0.008502 0.007198 -0.001162 4.75703 7.98781 22.46558 -0.018771 0.007495 -0.001270 1.81329 6.00070 19.97517 0.016279 0.009133 0.008222 1.72038 1.91713 21.54493 0.022972 0.024910 -0.005735 5.41853 1.05041 19.97517 0.016279 0.009133 0.008222 5.32561 6.86743 21.54493 0.022972 0.024910 -0.005735 2.63929 5.47588 23.60996 0.003054 0.006468 -0.007395 2.42660 3.11815 18.87035 0.024106 -0.007512 0.000738 6.24452 0.52558 23.60996 0.003054 0.006468 -0.007395 6.03184 8.06844 18.87035 0.024106 -0.007512 0.000738 0.27537 9.47960 23.76215 0.026701 -0.056717 0.046875 0.42558 7.86780 18.95761 0.028225 -0.029892 -0.043988 3.88060 4.52931 23.76215 0.026701 -0.056717 0.046875 4.03082 2.91751 18.95761 0.028225 -0.029892 -0.043988 ----------------------------------------------------------------------------------- total drift: 0.004998 -0.000566 0.000606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5756332392 eV energy without entropy= -504.5603622708 energy(sigma->0) = -504.56799775 d Force = 0.1180921E-02[-0.353E-04, 0.240E-02] d Energy = 0.1180930E-02-0.944E-08 d Force = 0.1580549E+02[ 0.158E+02, 0.158E+02] d Ewald = 0.1580550E+02-0.299E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2446608E-03 (-0.3805097E-01) number of electron 320.0000009 magnetization augmentation part 24.2848848 magnetization free energy = -0.499361984226E+03 energy without entropy= -0.499346734250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7368965E-03 (-0.8057392E-03) number of electron 320.0000009 magnetization augmentation part 24.2826698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8159 0.8159 free energy = -0.499362721122E+03 energy without entropy= -0.499346951437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4856242E-04 (-0.1931975E-04) number of electron 320.0000009 magnetization augmentation part 24.2894674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 0.8537 0.4302 free energy = -0.499362769685E+03 energy without entropy= -0.499348910598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4746579E-04 (-0.1110857E-04) number of electron 320.0000009 magnetization augmentation part 24.2809838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 2.0022 0.9857 0.1973 free energy = -0.499362722219E+03 energy without entropy= -0.499346383960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5090656E-04 (-0.9500443E-05) number of electron 320.0000009 magnetization augmentation part 24.2850819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 2.3208 0.9549 0.9549 0.1967 free energy = -0.499362671312E+03 energy without entropy= -0.499347418665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5113954E-05 (-0.7329987E-05) number of electron 320.0000009 magnetization augmentation part 24.2850819 magnetization free energy = -0.499362676426E+03 energy without entropy= -0.499347313671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5352 2 -41.5352 3 -44.5592 4 -44.5592 5 -99.8428 6 -96.0081 7 -99.8428 8 -96.0071 9 -79.6143 10 -75.7048 11 -79.6143 12 -75.7070 13 -79.8381 14 -75.3147 15 -79.8381 16 -75.3117 17 -79.1813 18 -76.1385 19 -79.1813 20 -76.1383 21 -79.5310 22 -75.9522 23 -79.5310 24 -75.9501 25 -78.3506 26 -77.0426 27 -78.3506 28 -77.0427 29 -78.6625 30 -76.5369 31 -78.6625 32 -76.5367 33 -77.4663 34 -77.3783 35 -77.4663 36 -77.3783 37 -80.5518 38 -80.5880 39 -80.5518 40 -80.5880 41 -80.4760 42 -80.8124 43 -80.4760 44 -80.8124 45 -81.7475 46 -79.8010 47 -81.7475 48 -79.8010 49 -42.2882 50 -39.5547 51 -42.2882 52 -39.5551 53 -42.0793 54 -40.1669 55 -42.0793 56 -40.1669 57 -42.3764 58 -39.7791 59 -42.3764 60 -39.7791 61 -42.4180 62 -39.7464 63 -42.4180 64 -39.7460 65 -41.1623 66 -39.6367 67 -41.1624 68 -39.6364 69 -40.2025 70 -41.1292 71 -40.2026 72 -41.1291 73 -43.3269 74 -44.1293 75 -43.3269 76 -44.1293 77 -43.8299 78 -43.8012 79 -43.8299 80 -43.8012 81 -43.4867 82 -44.9199 83 -43.4867 84 -44.9199 85 -43.4402 86 -43.8018 87 -43.4402 88 -43.8018 89 -45.6010 90 -43.2009 91 -45.6010 92 -43.2009 93 -45.4881 94 -43.0619 95 -45.4881 96 -43.0619 E-fermi : -1.8351 XC(G=0): -4.3258 alpha+bet : -3.1374 Fermi energy: -1.8350718712 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2818 2.00000 2 -28.2650 2.00000 3 -26.4225 2.00000 4 -26.4158 2.00000 5 -25.6002 2.00000 6 -25.5549 2.00000 7 -25.3700 2.00000 8 -25.3408 2.00000 9 -25.2036 2.00000 10 -25.0327 2.00000 11 -24.9246 2.00000 12 -24.9127 2.00000 13 -24.4649 2.00000 14 -24.4610 2.00000 15 -24.4297 2.00000 16 -24.4097 2.00000 17 -24.1287 2.00000 18 -24.1190 2.00000 19 -24.1006 2.00000 20 -24.0836 2.00000 21 -23.9356 2.00000 22 -23.8249 2.00000 23 -23.4036 2.00000 24 -23.3904 2.00000 25 -23.1063 2.00000 26 -23.0908 2.00000 27 -22.1700 2.00000 28 -22.1623 2.00000 29 -21.8304 2.00000 30 -21.8290 2.00000 31 -21.5769 2.00000 32 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0.72431 augment 206.25933 211.40350 218.27204 2.96454 -5.04187 0.27920 Kinetic 6056.12596 6116.34437 6234.73578 46.23550 -74.52209 1.78773 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69232 -6.77138 -5.81510 0.04522 0.17789 -0.04877 ------------------------------------------------------------------------------------- Total 2.62049 -3.26250 -3.12578 -0.10813 0.79908 0.45098 in kB 2.26201 -2.81620 -2.69818 -0.09334 0.68977 0.38929 external pressure = -1.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 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----------------------------------------------------------------------------------- 7.08944 9.79304 15.11575 -0.009845 -0.018982 0.019286 3.48421 4.84274 15.11575 -0.009845 -0.018982 0.019286 6.88444 9.11422 21.19929 0.003052 -0.050207 -0.034320 3.27920 4.16392 21.19929 0.003052 -0.050207 -0.034320 3.15179 8.13356 18.86957 -0.024336 -0.017978 -0.001626 3.85516 1.64514 12.59028 -0.018352 0.000003 0.029959 6.75703 3.18327 18.86957 -0.024336 -0.017978 -0.001626 0.24993 6.59544 12.59028 -0.018352 0.000003 0.029959 0.78969 2.36996 18.70268 0.011343 0.044315 0.011041 6.40789 7.61385 12.38705 -0.003778 0.004618 -0.005827 4.39493 7.32026 18.70268 0.011343 0.044315 0.011041 2.80266 2.66356 12.38705 -0.003778 0.004618 -0.005827 3.21242 8.77485 20.28185 0.012085 0.015144 0.009000 3.85693 0.58014 11.61945 0.004272 -0.030251 -0.026827 6.81765 3.82456 20.28185 0.012085 0.015144 0.009000 0.25169 5.53044 11.61945 0.004272 -0.030251 -0.026827 3.05139 9.18635 17.88457 0.025027 -0.013426 0.025880 3.62205 1.02090 14.01491 -0.001823 -0.000956 0.007129 6.65662 4.23606 17.88457 0.025027 -0.013426 0.025880 0.01681 5.97120 14.01491 -0.001823 -0.000956 0.007129 1.98754 7.20558 18.87848 -0.029184 -0.017597 -0.002385 5.19702 2.33949 12.69178 0.004721 0.002510 -0.006949 5.59277 2.25528 18.87848 -0.029184 -0.017597 -0.002385 1.59178 7.28979 12.69178 0.004721 0.002510 -0.006949 1.30471 0.76830 16.38595 0.004322 -0.010801 -0.009239 5.38130 8.90961 14.32323 0.032460 0.009499 0.005805 4.90994 5.71859 16.38595 0.004322 -0.010801 -0.009239 1.77607 3.95932 14.32323 0.032460 0.009499 0.005805 2.10733 4.96744 16.85134 -0.022094 0.012156 0.001437 4.85060 4.77302 13.69607 0.025036 0.004301 -0.014240 5.71256 0.01715 16.85134 -0.022094 0.012156 0.001437 1.24537 9.72332 13.69607 0.025036 0.004301 -0.014240 0.54313 7.82261 15.81633 -0.005185 -0.008693 -0.000693 6.62169 1.92853 14.73277 0.007538 -0.019164 0.025828 4.14836 2.87231 15.81633 -0.005185 -0.008693 -0.000693 3.01645 6.87883 14.73277 0.007538 -0.019164 0.025828 1.15886 0.60826 20.57405 -0.008058 0.002434 0.004672 1.28563 7.93674 21.93105 -0.031905 0.005250 0.002818 4.76410 5.55856 20.57405 -0.008058 0.002434 0.004672 4.89086 2.98645 21.93105 -0.031905 0.005250 0.002818 1.66066 5.40453 20.77812 0.027096 -0.006598 -0.016250 1.98922 2.72092 22.08547 -0.003491 -0.006437 -0.019655 5.26589 0.45423 20.77812 0.027096 -0.006598 -0.016250 5.59446 7.67122 22.08547 -0.003491 -0.006437 -0.019655 3.39536 5.09122 23.13328 -0.017438 0.040056 -0.016822 3.22116 3.20924 19.44665 -0.035645 0.048176 0.063940 7.00060 0.14092 23.13328 -0.017438 0.040056 -0.016822 6.82640 8.15953 19.44665 -0.035645 0.048176 0.063940 1.02413 1.39979 17.07385 -0.000126 0.007728 0.027378 5.71104 8.39622 13.48841 -0.021188 -0.013692 -0.012465 4.62936 6.35009 17.07385 -0.000126 0.007728 0.027378 2.10581 3.44592 13.48841 -0.021188 -0.013692 -0.012465 1.96199 0.18400 16.81610 -0.017566 0.001566 -0.006316 4.71075 9.60755 14.04701 -0.019439 -0.011654 -0.001246 5.56723 5.13429 16.81610 -0.017566 0.001566 -0.006316 1.10551 4.65725 14.04701 -0.019439 -0.011654 -0.001246 1.38569 4.44937 16.44070 0.005282 0.007125 0.001217 5.73002 5.23975 13.78780 -0.003779 0.000852 0.010037 4.99093 9.39966 16.44070 0.005282 0.007125 0.001217 2.12478 0.28945 13.78780 -0.003779 0.000852 0.010037 1.73540 5.86828 16.93749 -0.016127 -0.001356 -0.030827 4.98538 3.97904 13.10914 -0.004813 -0.019914 0.002367 5.34063 0.91799 16.93749 -0.016127 -0.001356 -0.030827 1.38014 8.92934 13.10914 -0.004813 -0.019914 0.002367 1.49660 7.78163 15.55620 0.001858 0.008197 0.008032 6.06682 2.03958 13.84827 -0.010078 0.014356 -0.016855 5.10183 2.83134 15.55620 0.001858 0.008197 0.008032 2.46158 6.98987 13.84827 -0.010078 0.014356 -0.016855 0.17426 7.11272 15.17602 0.001468 0.007247 -0.002430 0.23272 2.44546 14.57803 0.010098 0.013586 -0.011811 3.77950 2.16242 15.17602 0.001468 0.007247 -0.002430 3.83795 7.39575 14.57803 0.010098 0.013586 -0.011811 0.97028 1.20876 19.77294 0.004732 -0.009984 0.002662 1.18286 6.97969 21.70113 -0.008876 -0.005384 0.001734 4.57552 6.15906 19.77294 0.004732 -0.009984 0.002662 4.78810 2.02939 21.70113 -0.008876 -0.005384 0.001734 1.97375 0.07989 20.33350 0.006896 0.003485 0.016757 2.08812 8.19396 21.38680 0.042196 0.027983 -0.023240 5.57899 5.03019 20.33350 0.006896 0.003485 0.016757 5.69335 3.24367 21.38680 0.042196 0.027983 -0.023240 0.86553 4.82493 20.54342 0.008756 0.008708 -0.005842 1.15239 3.03881 22.46377 -0.014379 0.004545 -0.003017 4.47076 9.77522 20.54342 0.008756 0.008708 -0.005842 4.75763 7.98910 22.46377 -0.014379 0.004545 -0.003017 1.81361 6.00081 19.97413 0.014022 0.006713 0.013353 1.72180 1.91713 21.54508 0.021828 0.026813 -0.004276 5.41885 1.05051 19.97413 0.014022 0.006713 0.013353 5.32703 6.86743 21.54508 0.021828 0.026813 -0.004276 2.63974 5.47697 23.61013 0.006673 0.004405 -0.010968 2.42725 3.11702 18.87059 0.022756 -0.006589 0.001190 6.24497 0.52668 23.61013 0.006673 0.004405 -0.010968 6.03249 8.06732 18.87059 0.022756 -0.006589 0.001190 0.27371 9.47738 23.76266 0.012050 -0.038451 0.025339 0.42678 7.86798 18.95735 0.011937 -0.023655 -0.032735 3.87895 4.52708 23.76266 0.012050 -0.038451 0.025339 4.03201 2.91769 18.95735 0.011937 -0.023655 -0.032735 ----------------------------------------------------------------------------------- total drift: 0.002306 -0.003008 0.001990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5768412377 eV energy without entropy= -504.5614784824 energy(sigma->0) = -504.56915986 d Force = 0.1201364E-02[ 0.104E-02, 0.136E-02] d Energy = 0.1207999E-02-0.663E-05 d Force =-0.6896363E+01[-0.689E+01,-0.690E+01] d Ewald =-0.6896362E+01-0.858E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001208 1 .order -0.001201 -0.001358 -0.001044 (g-gl).g = 0.674E-02 g.g = 0.678E-02 gl.gl = 0.592E-02 g(Force) = 0.678E-02 g(Stress)= 0.000E+00 ortho = 0.681E-04 gamma = 1.13993 trial = 0.19809 opt step = 0.79238 (harmonic = 0.85638) maximal distance =0.00614907 next E = -504.578570 (d E = -0.00294) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6795631E-02 (-0.3427985E+00) number of electron 320.0000011 magnetization augmentation part 24.2856781 magnetization free energy = -0.499355875682E+03 energy without entropy= -0.499340620369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6646496E-02 (-0.7276831E-02) number of electron 320.0000011 magnetization augmentation part 24.2826201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8542 0.8542 free energy = -0.499362522178E+03 energy without entropy= -0.499346607658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6512185E-04 (-0.1855697E-03) number of electron 320.0000011 magnetization augmentation part 24.2928628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8768 0.8768 0.8768 free energy = -0.499362457057E+03 energy without entropy= -0.499349412404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9839149E-03 (-0.2693416E-03) number of electron 320.0000011 magnetization augmentation part 24.2672462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0663 2.0149 0.9913 0.1927 free energy = -0.499363440971E+03 energy without entropy= -0.499344002973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1261251E-02 (-0.3217351E-03) number of electron 320.0000011 magnetization augmentation part 24.2877743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0953 2.3323 0.9306 0.9306 0.1877 free energy = -0.499362179720E+03 energy without entropy= -0.499347384729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7086956E-04 (-0.1616673E-03) number of electron 320.0000011 magnetization augmentation part 24.2875138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 2.4206 0.9670 0.9670 0.1873 0.2547 free energy = -0.499362250590E+03 energy without entropy= -0.499347460855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8046510E-04 (-0.6063057E-04) number of electron 320.0000011 magnetization augmentation part 24.2856811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9719 2.5176 1.0600 1.0600 0.7776 0.1878 0.2286 free energy = -0.499362170125E+03 energy without entropy= -0.499346798051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2348541E-05 (-0.3185555E-05) number of electron 320.0000011 magnetization augmentation part 24.2856811 magnetization free energy = -0.499362167776E+03 energy without entropy= -0.499346941563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5379 2 -41.5379 3 -44.5572 4 -44.5572 5 -99.8433 6 -96.0077 7 -99.8433 8 -96.0073 9 -79.6225 10 -75.7099 11 -79.6225 12 -75.7099 13 -79.8410 14 -75.3105 15 -79.8410 16 -75.3106 17 -79.1757 18 -76.1423 19 -79.1757 20 -76.1421 21 -79.5363 22 -75.9467 23 -79.5363 24 -75.9466 25 -78.3539 26 -77.0531 27 -78.3539 28 -77.0532 29 -78.6648 30 -76.5355 31 -78.6648 32 -76.5354 33 -77.4741 34 -77.3793 35 -77.4741 36 -77.3793 37 -80.5622 38 -80.5898 39 -80.5622 40 -80.5898 41 -80.4730 42 -80.8179 43 -80.4730 44 -80.8179 45 -81.7363 46 -79.8072 47 -81.7363 48 -79.8072 49 -42.2801 50 -39.5787 51 -42.2801 52 -39.5789 53 -42.0859 54 -40.1850 55 -42.0859 56 -40.1850 57 -42.3882 58 -39.7727 59 -42.3882 60 -39.7726 61 -42.4199 62 -39.7465 63 -42.4199 64 -39.7463 65 -41.1635 66 -39.6407 67 -41.1634 68 -39.6405 69 -40.2027 70 -41.1255 71 -40.2026 72 -41.1255 73 -43.3361 74 -44.1491 75 -43.3361 76 -44.1491 77 -43.8434 78 -43.7988 79 -43.8434 80 -43.7988 81 -43.4866 82 -44.9180 83 -43.4866 84 -44.9180 85 -43.4349 86 -43.8076 87 -43.4349 88 -43.8076 89 -45.5861 90 -43.2069 91 -45.5861 92 -43.2069 93 -45.4527 94 -43.0501 95 -45.4527 96 -43.0501 E-fermi : -1.8340 XC(G=0): -4.3328 alpha+bet : -3.1374 Fermi energy: -1.8340375469 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2980 2.00000 2 -28.2814 2.00000 3 -26.4007 2.00000 4 -26.3936 2.00000 5 -25.6044 2.00000 6 -25.5594 2.00000 7 -25.3748 2.00000 8 -25.3440 2.00000 9 -25.2064 2.00000 10 -25.0406 2.00000 11 -24.9251 2.00000 12 -24.9171 2.00000 13 -24.4665 2.00000 14 -24.4632 2.00000 15 -24.4306 2.00000 16 -24.4105 2.00000 17 -24.1321 2.00000 18 -24.1320 2.00000 19 -24.1077 2.00000 20 -24.0996 2.00000 21 -23.9435 2.00000 22 -23.8334 2.00000 23 -23.4105 2.00000 24 -23.3975 2.00000 25 -23.1070 2.00000 26 -23.0916 2.00000 27 -22.1715 2.00000 28 -22.1638 2.00000 29 -21.8316 2.00000 30 -21.8306 2.00000 31 -21.5935 2.00000 32 -21.5073 2.00000 33 -21.2221 2.00000 34 -21.1292 2.00000 35 -20.3445 2.00000 36 -20.3030 2.00000 37 -20.2789 2.00000 38 -20.2455 2.00000 39 -20.1057 2.00000 40 -20.0219 2.00000 41 -14.6117 2.00000 42 -14.2885 2.00000 43 -14.2708 2.00000 44 -14.1845 2.00000 45 -13.6268 2.00000 46 -13.4632 2.00000 47 -13.2739 2.00000 48 -13.2014 2.00000 49 -13.1451 2.00000 50 -12.8244 2.00000 51 -12.7772 2.00000 52 -12.6534 2.00000 53 -12.5454 2.00000 54 -12.5036 2.00000 55 -11.8641 2.00000 56 -11.7008 2.00000 57 -11.5533 2.00000 58 -11.4492 2.00000 59 -11.3721 2.00000 60 -11.3331 2.00000 61 -11.2895 2.00000 62 -11.2154 2.00000 63 -11.1299 2.00000 64 -10.9792 2.00000 65 -10.8288 2.00000 66 -10.7773 2.00000 67 -10.6019 2.00000 68 -10.5792 2.00000 69 -10.4487 2.00000 70 -10.3280 2.00000 71 -10.1790 2.00000 72 -10.0654 2.00000 73 -10.0189 2.00000 74 -9.9602 2.00000 75 -9.9424 2.00000 76 -9.9112 2.00000 77 -9.8706 2.00000 78 -9.7555 2.00000 79 -9.6407 2.00000 80 -9.5736 2.00000 81 -9.5582 2.00000 82 -9.4735 2.00000 83 -9.4265 2.00000 84 -9.3800 2.00000 85 -9.1467 2.00000 86 -8.6755 2.00000 87 -8.6566 2.00000 88 -8.5009 2.00000 89 -8.4963 2.00000 90 -8.3788 2.00000 91 -8.3295 2.00000 92 -8.2892 2.00000 93 -8.2338 2.00000 94 -8.1835 2.00000 95 -8.1430 2.00000 96 -8.1254 2.00000 97 -8.0113 2.00000 98 -7.9920 2.00000 99 -7.8955 2.00000 100 -7.8002 2.00000 101 -7.7871 2.00000 102 -7.7577 2.00000 103 -7.7145 2.00000 104 -7.7019 2.00000 105 -7.6404 2.00000 106 -7.6324 2.00000 107 -7.6267 2.00000 108 -7.5652 2.00000 109 -7.5530 2.00000 110 -7.5062 2.00000 111 -7.4872 2.00000 112 -7.4592 2.00000 113 -7.4563 2.00000 114 -7.2346 2.00000 115 -7.0957 2.00000 116 -6.9408 2.00000 117 -6.7844 2.00000 118 -6.7642 2.00000 119 -6.7035 2.00000 120 -6.6844 2.00000 121 -6.6335 2.00000 122 -6.6012 2.00000 123 -6.5176 2.00000 124 -6.4200 2.00000 125 -6.2674 2.00000 126 -6.0884 2.00000 127 -6.0208 2.00000 128 -5.9713 2.00000 129 -5.8996 2.00000 130 -5.8959 2.00000 131 -5.8597 2.00000 132 -5.7781 2.00000 133 -5.4644 2.00000 134 -5.3860 2.00000 135 -5.2373 2.00000 136 -5.2142 2.00000 137 -4.9890 2.00000 138 -4.9356 2.00000 139 -4.8727 2.00000 140 -4.7221 2.00000 141 -4.5539 2.00000 142 -4.4407 2.00000 143 -4.4008 2.00000 144 -4.3085 2.00000 145 -4.2193 2.00000 146 -4.1702 2.00000 147 -3.9304 2.00000 148 -3.9009 2.00000 149 -3.7756 2.00000 150 -3.7715 2.00000 151 -3.6751 2.00000 152 -3.6707 2.00000 153 -3.4571 2.00000 154 -3.3914 2.00000 155 -2.4741 2.00000 156 -2.3937 2.00000 157 -2.2007 2.00000 158 -2.1133 2.00000 159 -1.9114 1.97137 160 -1.8799 1.80568 161 -1.8270 0.84265 162 -0.6529 0.00000 163 -0.0497 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-.325E+02 0.178E+02 -.125E+02 0.387E+02 -.201E+02 0.875E+01 -.630E+01 0.225E+01 0.375E+01 0.621E-04 0.267E-03 0.105E-02 ----------------------------------------------------------------------------------------------- 0.148E+02 0.469E+02 0.949E+02 0.192E-12 0.274E-12 -.590E-12 -.148E+02 -.469E+02 -.952E+02 0.178E-01 0.193E-02 0.270E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08774 9.79314 15.11736 -0.003635 -0.018663 0.005682 3.48250 4.84285 15.11736 -0.003635 -0.018663 0.005682 6.88359 9.11519 21.19630 0.021795 -0.042222 -0.005074 3.27836 4.16489 21.19630 0.021795 -0.042222 -0.005074 3.15452 8.13428 18.87025 -0.027803 0.024115 -0.008353 3.85284 1.64374 12.59140 0.025519 -0.031279 0.011680 6.75976 3.18399 18.87025 -0.027803 0.024115 -0.008353 0.24760 6.59404 12.59140 0.025519 -0.031279 0.011680 0.79198 2.37240 18.70165 0.052370 0.000046 0.019690 6.40539 7.61068 12.38665 -0.022708 0.017865 -0.012373 4.39722 7.32269 18.70165 0.052370 0.000046 0.019690 2.80016 2.66038 12.38665 -0.022708 0.017865 -0.012373 3.21597 8.77526 20.28194 0.002643 0.014374 0.038331 3.85609 0.57642 11.62238 0.001645 -0.010464 -0.007602 6.82121 3.82497 20.28194 0.002643 0.014374 0.038331 0.25085 5.52671 11.62238 0.001645 -0.010464 -0.007602 3.05332 9.18692 17.88620 0.020047 0.025519 -0.005358 3.62110 1.02122 14.01713 -0.006659 -0.002884 0.013893 6.65856 4.23663 17.88620 0.020047 0.025519 -0.005358 0.01586 5.97152 14.01713 -0.006659 -0.002884 0.013893 1.99089 7.20753 18.87804 -0.069601 -0.056736 0.008353 5.19441 2.33917 12.69209 -0.000987 0.002051 -0.008329 5.59613 2.25724 18.87804 -0.069601 -0.056736 0.008353 1.58917 7.28946 12.69209 -0.000987 0.002051 -0.008329 1.30104 0.76568 16.38896 -0.012811 0.030754 0.021002 5.38149 8.90778 14.32125 0.027989 0.024184 0.067826 4.90627 5.71597 16.38896 -0.012811 0.030754 0.021002 1.77626 3.95748 14.32125 0.027989 0.024184 0.067826 2.10286 4.97205 16.84608 0.002307 0.014434 0.016456 4.85210 4.77199 13.69995 0.026137 0.007199 -0.009262 5.70810 0.02176 16.84608 0.002307 0.014434 0.016456 1.24687 9.72229 13.69995 0.026137 0.007199 -0.009262 0.54217 7.82206 15.81874 0.013601 -0.022132 -0.014680 6.62169 1.92810 14.73128 0.028757 -0.004798 0.034813 4.14740 2.87176 15.81874 0.013601 -0.022132 -0.014680 3.01646 6.87839 14.73128 0.028757 -0.004798 0.034813 1.15963 0.60867 20.57464 -0.013278 0.018074 -0.013186 1.28745 7.93876 21.93225 -0.017118 0.066328 -0.002666 4.76486 5.55897 20.57464 -0.013278 0.018074 -0.013186 4.89268 2.98847 21.93225 -0.017118 0.066328 -0.002666 1.66208 5.40604 20.77648 0.029536 -0.000591 -0.020487 1.99273 2.72179 22.08520 -0.027050 -0.005825 -0.017116 5.26732 0.45574 20.77648 0.029536 -0.000591 -0.020487 5.59796 7.67208 22.08520 -0.027050 -0.005825 -0.017116 3.39497 5.09046 23.13343 0.015001 -0.009447 0.057014 3.22333 3.21065 19.44637 0.018686 0.018350 0.012603 7.00020 0.14016 23.13343 0.015001 -0.009447 0.057014 6.82857 8.16095 19.44637 0.018686 0.018350 0.012603 1.01922 1.39675 17.07810 0.014548 -0.019903 -0.004220 5.71069 8.39432 13.48872 -0.012528 -0.031291 -0.059119 4.62446 6.34705 17.07810 0.014548 -0.019903 -0.004220 2.10545 3.44403 13.48872 -0.012528 -0.031291 -0.059119 1.96074 0.18370 16.81790 -0.009166 -0.008686 -0.001247 4.71060 9.60495 14.04661 -0.028656 -0.000256 -0.013626 5.56598 5.13399 16.81790 -0.009166 -0.008686 -0.001247 1.10537 4.65465 14.04661 -0.028656 -0.000256 -0.013626 1.38546 4.44670 16.43878 -0.019464 -0.004895 -0.007729 5.73162 5.23961 13.79130 -0.014838 -0.007440 0.009255 4.99069 9.39699 16.43878 -0.019464 -0.004895 -0.007729 2.12639 0.28932 13.79130 -0.014838 -0.007440 0.009255 1.72562 5.87119 16.92495 -0.020198 0.008678 -0.031146 4.98585 3.97888 13.11166 -0.003190 -0.021115 0.001029 5.33085 0.92089 16.92495 -0.020198 0.008678 -0.031146 1.38061 8.92918 13.11166 -0.003190 -0.021115 0.001029 1.49569 7.78259 15.55628 -0.022472 0.011042 0.014265 6.06602 2.04011 13.84801 -0.014732 0.010938 -0.027471 5.10092 2.83229 15.55628 -0.022472 0.011042 0.014265 2.46078 6.99041 13.84801 -0.014732 0.010938 -0.027471 0.17284 7.11253 15.17739 0.007643 0.012550 0.002763 0.23337 2.44474 14.57615 -0.008341 0.001923 -0.009223 3.77807 2.16224 15.17739 0.007643 0.012550 0.002763 3.83861 7.39504 14.57615 -0.008341 0.001923 -0.009223 0.97101 1.20908 19.77314 0.010817 -0.016483 0.013745 1.18307 6.98357 21.70208 -0.012984 -0.065236 -0.010827 4.57625 6.15937 19.77314 0.010817 -0.016483 0.013745 4.78831 2.03327 21.70208 -0.012984 -0.065236 -0.010827 1.97430 0.08068 20.33386 0.013438 -0.001419 0.014700 2.08989 8.19501 21.38676 0.030200 0.026943 -0.011443 5.57954 5.03098 20.33386 0.013438 -0.001419 0.014700 5.69513 3.24472 21.38676 0.030200 0.026943 -0.011443 0.86640 4.82579 20.54521 0.009390 0.013151 -0.019982 1.15420 3.04267 22.45834 0.001832 -0.005625 -0.010260 4.47164 9.77608 20.54521 0.009390 0.013151 -0.019982 4.75944 7.99297 22.45834 0.001832 -0.005625 -0.010260 1.81458 6.00112 19.97100 0.007012 -0.000823 0.028872 1.72607 1.91713 21.54555 0.018586 0.032954 0.000467 5.41982 1.05083 19.97100 0.007012 -0.000823 0.028872 5.33130 6.86742 21.54555 0.018586 0.032954 0.000467 2.64108 5.48026 23.61063 0.021021 -0.003166 -0.023471 2.42920 3.11364 18.87129 0.018887 -0.003739 0.002582 6.24632 0.52996 23.61063 0.021021 -0.003166 -0.023471 6.03443 8.06394 18.87129 0.018887 -0.003739 0.002582 0.26874 9.47070 23.76418 -0.034123 0.018688 -0.041851 0.43036 7.86852 18.95658 -0.037069 -0.005039 0.001079 3.87398 4.52040 23.76418 -0.034123 0.018688 -0.041851 4.03560 2.91822 18.95658 -0.037069 -0.005039 0.001079 ----------------------------------------------------------------------------------- total drift: 0.003298 -0.000833 0.000013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5785760469 eV energy without entropy= -504.5633498334 energy(sigma->0) = -504.57096294 d Force = 0.1725822E-02[ 0.319E-03, 0.313E-02] d Energy = 0.1734809E-02-0.899E-05 d Force =-0.2063027E+02[-0.206E+02,-0.207E+02] d Ewald =-0.2063027E+02-0.218E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1175495E-02 (-0.9468430E-01) number of electron 320.0000011 magnetization augmentation part 24.2846549 magnetization free energy = -0.499360994629E+03 energy without entropy= -0.499345793308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1848448E-02 (-0.2014595E-02) number of electron 320.0000011 magnetization augmentation part 24.2854617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 0.9300 free energy = -0.499362843077E+03 energy without entropy= -0.499347761763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8351640E-04 (-0.5104521E-04) number of electron 320.0000011 magnetization augmentation part 24.2841600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1695 1.0227 1.3162 free energy = -0.499362759561E+03 energy without entropy= -0.499347412797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2970439E-03 (-0.3135323E-03) number of electron 320.0000011 magnetization augmentation part 24.2883933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 1.9751 0.9870 0.2473 free energy = -0.499363056605E+03 energy without entropy= -0.499349113662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3222170E-03 (-0.1210402E-03) number of electron 320.0000011 magnetization augmentation part 24.2847544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 2.3149 0.9881 0.9881 0.2470 free energy = -0.499362734388E+03 energy without entropy= -0.499347587654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1997487E-05 (-0.6577244E-05) number of electron 320.0000011 magnetization augmentation part 24.2847544 magnetization free energy = -0.499362736385E+03 energy without entropy= -0.499347595127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5365 2 -41.5365 3 -44.5562 4 -44.5562 5 -99.8467 6 -96.0081 7 -99.8467 8 -96.0081 9 -79.6216 10 -75.7063 11 -79.6216 12 -75.7071 13 -79.8456 14 -75.3106 15 -79.8456 16 -75.3095 17 -79.1812 18 -76.1441 19 -79.1812 20 -76.1444 21 -79.5382 22 -75.9475 23 -79.5382 24 -75.9466 25 -78.3549 26 -77.0512 27 -78.3550 28 -77.0511 29 -78.6630 30 -76.5338 31 -78.6631 32 -76.5336 33 -77.4791 34 -77.3749 35 -77.4790 36 -77.3751 37 -80.5652 38 -80.5892 39 -80.5651 40 -80.5892 41 -80.4742 42 -80.8237 43 -80.4742 44 -80.8237 45 -81.7325 46 -79.8109 47 -81.7325 48 -79.8109 49 -42.2847 50 -39.5689 51 -42.2847 52 -39.5687 53 -42.0869 54 -40.1830 55 -42.0869 56 -40.1830 57 -42.3843 58 -39.7750 59 -42.3843 60 -39.7750 61 -42.4180 62 -39.7433 63 -42.4179 64 -39.7435 65 -41.1718 66 -39.6308 67 -41.1717 68 -39.6310 69 -40.2081 70 -41.1224 71 -40.2079 72 -41.1225 73 -43.3442 74 -44.1377 75 -43.3442 76 -44.1377 77 -43.8455 78 -43.7915 79 -43.8455 80 -43.7915 81 -43.4874 82 -44.9239 83 -43.4874 84 -44.9239 85 -43.4386 86 -43.8208 87 -43.4386 88 -43.8208 89 -45.5886 90 -43.2076 91 -45.5886 92 -43.2076 93 -45.4553 94 -43.0496 95 -45.4553 96 -43.0496 E-fermi : -1.8328 XC(G=0): -4.3316 alpha+bet : -3.1374 Fermi energy: -1.8328129538 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2969 2.00000 2 -28.2802 2.00000 3 -26.4005 2.00000 4 -26.3935 2.00000 5 -25.6099 2.00000 6 -25.5671 2.00000 7 -25.3690 2.00000 8 -25.3411 2.00000 9 -25.2096 2.00000 10 -25.0450 2.00000 11 -24.9255 2.00000 12 -24.9187 2.00000 13 -24.4699 2.00000 14 -24.4661 2.00000 15 -24.4274 2.00000 16 -24.4072 2.00000 17 -24.1363 2.00000 18 -24.1291 2.00000 19 -24.1102 2.00000 20 -24.0970 2.00000 21 -23.9462 2.00000 22 -23.8344 2.00000 23 -23.4090 2.00000 24 -23.3959 2.00000 25 -23.1092 2.00000 26 -23.0937 2.00000 27 -22.1745 2.00000 28 -22.1674 2.00000 29 -21.8283 2.00000 30 -21.8277 2.00000 31 -21.5886 2.00000 32 -21.5024 2.00000 33 -21.2209 2.00000 34 -21.1276 2.00000 35 -20.3402 2.00000 36 -20.2995 2.00000 37 -20.2771 2.00000 38 -20.2425 2.00000 39 -20.1067 2.00000 40 -20.0227 2.00000 41 -14.6149 2.00000 42 -14.2908 2.00000 43 -14.2733 2.00000 44 -14.1878 2.00000 45 -13.6283 2.00000 46 -13.4652 2.00000 47 -13.2808 2.00000 48 -13.2104 2.00000 49 -13.1495 2.00000 50 -12.8205 2.00000 51 -12.7753 2.00000 52 -12.6528 2.00000 53 -12.5446 2.00000 54 -12.5077 2.00000 55 -11.8639 2.00000 56 -11.7020 2.00000 57 -11.5538 2.00000 58 -11.4513 2.00000 59 -11.3731 2.00000 60 -11.3314 2.00000 61 -11.2858 2.00000 62 -11.2127 2.00000 63 -11.1277 2.00000 64 -10.9808 2.00000 65 -10.8285 2.00000 66 -10.7784 2.00000 67 -10.6017 2.00000 68 -10.5796 2.00000 69 -10.4470 2.00000 70 -10.3308 2.00000 71 -10.1807 2.00000 72 -10.0664 2.00000 73 -10.0161 2.00000 74 -9.9593 2.00000 75 -9.9433 2.00000 76 -9.9108 2.00000 77 -9.8719 2.00000 78 -9.7543 2.00000 79 -9.6397 2.00000 80 -9.5804 2.00000 81 -9.5647 2.00000 82 -9.4771 2.00000 83 -9.4283 2.00000 84 -9.3836 2.00000 85 -9.1461 2.00000 86 -8.6757 2.00000 87 -8.6567 2.00000 88 -8.5008 2.00000 89 -8.4945 2.00000 90 -8.3783 2.00000 91 -8.3294 2.00000 92 -8.2907 2.00000 93 -8.2352 2.00000 94 -8.1853 2.00000 95 -8.1425 2.00000 96 -8.1265 2.00000 97 -8.0116 2.00000 98 -7.9931 2.00000 99 -7.8982 2.00000 100 -7.8009 2.00000 101 -7.7897 2.00000 102 -7.7592 2.00000 103 -7.7160 2.00000 104 -7.7047 2.00000 105 -7.6423 2.00000 106 -7.6355 2.00000 107 -7.6282 2.00000 108 -7.5685 2.00000 109 -7.5539 2.00000 110 -7.5078 2.00000 111 -7.4899 2.00000 112 -7.4599 2.00000 113 -7.4576 2.00000 114 -7.2344 2.00000 115 -7.0960 2.00000 116 -6.9423 2.00000 117 -6.7838 2.00000 118 -6.7654 2.00000 119 -6.7052 2.00000 120 -6.6825 2.00000 121 -6.6347 2.00000 122 -6.6047 2.00000 123 -6.5139 2.00000 124 -6.4200 2.00000 125 -6.2670 2.00000 126 -6.0904 2.00000 127 -6.0200 2.00000 128 -5.9734 2.00000 129 -5.9025 2.00000 130 -5.8996 2.00000 131 -5.8617 2.00000 132 -5.7808 2.00000 133 -5.4626 2.00000 134 -5.3839 2.00000 135 -5.2385 2.00000 136 -5.2152 2.00000 137 -4.9916 2.00000 138 -4.9374 2.00000 139 -4.8707 2.00000 140 -4.7207 2.00000 141 -4.5515 2.00000 142 -4.4394 2.00000 143 -4.3998 2.00000 144 -4.3070 2.00000 145 -4.2194 2.00000 146 -4.1683 2.00000 147 -3.9296 2.00000 148 -3.8998 2.00000 149 -3.7737 2.00000 150 -3.7695 2.00000 151 -3.6738 2.00000 152 -3.6696 2.00000 153 -3.4559 2.00000 154 -3.3896 2.00000 155 -2.4736 2.00000 156 -2.3932 2.00000 157 -2.2011 2.00000 158 -2.1133 2.00000 159 -1.9104 1.97174 160 -1.8788 1.80680 161 -1.8255 0.83541 162 -0.6479 0.00000 163 -0.0499 0.00000 164 -0.0377 0.00000 165 0.6514 0.00000 166 0.9924 0.00000 167 1.4251 0.00000 168 1.5557 0.00000 169 1.7310 0.00000 170 1.7944 0.00000 171 2.0480 0.00000 172 2.1468 0.00000 173 2.4215 0.00000 174 2.4747 0.00000 175 2.6614 0.00000 176 2.6765 0.00000 177 2.7695 0.00000 178 2.8718 0.00000 179 2.9819 0.00000 180 3.0744 0.00000 181 3.0774 0.00000 182 3.1799 0.00000 183 3.1837 0.00000 184 3.3366 0.00000 185 3.3708 0.00000 186 3.4852 0.00000 187 3.5326 0.00000 188 3.6048 0.00000 189 3.6343 0.00000 190 3.7872 0.00000 191 3.8008 0.00000 192 4.0058 0.00000 193 4.0102 0.00000 194 4.1546 0.00000 195 4.2038 0.00000 196 4.2265 0.00000 197 4.2839 0.00000 198 4.3737 0.00000 199 4.4862 0.00000 200 4.5179 0.00000 201 4.5963 0.00000 202 4.7233 0.00000 203 4.9069 0.00000 204 4.9135 0.00000 205 4.9915 0.00000 206 5.0026 0.00000 207 5.0994 0.00000 208 5.2054 0.00000 209 5.3153 0.00000 210 5.3189 0.00000 211 5.3833 0.00000 212 5.3943 0.00000 213 5.4599 0.00000 214 5.5786 0.00000 215 5.5826 0.00000 216 5.6293 0.00000 217 5.6897 0.00000 218 5.7069 0.00000 219 5.7696 0.00000 220 5.8280 0.00000 221 5.8357 0.00000 222 5.9306 0.00000 223 5.9323 0.00000 224 6.0104 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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0.477E+02 0.952E+02 0.405E-12 -.213E-12 0.177E-11 -.155E+02 -.477E+02 -.953E+02 0.232E-01 0.164E-01 0.103E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08682 9.79291 15.11826 0.001538 -0.014008 -0.003487 3.48158 4.84262 15.11826 0.001538 -0.014008 -0.003487 6.88349 9.11505 21.19471 0.030339 -0.030361 0.012022 3.27825 4.16475 21.19471 0.030339 -0.030361 0.012022 3.15549 8.13501 18.87047 -0.015435 -0.012550 0.001647 3.85204 1.64256 12.59215 0.006959 -0.018478 -0.002686 6.76073 3.18471 18.87047 -0.015435 -0.012550 0.001647 0.24680 6.59286 12.59215 0.006959 -0.018478 -0.002686 0.79393 2.37364 18.70142 0.027233 0.003508 0.025341 6.40379 7.60933 12.38626 -0.007341 0.001036 -0.006996 4.39917 7.32393 18.70142 0.027233 0.003508 0.025341 2.79855 2.65904 12.38626 -0.007341 0.001036 -0.006996 3.21782 8.77569 20.28257 -0.009333 0.009344 0.035972 3.85568 0.57437 11.62375 0.002120 -0.000452 0.003488 6.82305 3.82539 20.28257 -0.009333 0.009344 0.035972 0.25045 5.52467 11.62375 0.002120 -0.000452 0.003488 3.05460 9.18759 17.88695 0.010110 0.041849 -0.018387 3.62051 1.02134 14.01846 -0.004127 -0.004285 0.011660 6.65984 4.23730 17.88695 0.010110 0.041849 -0.018387 0.01528 5.97164 14.01846 -0.004127 -0.004285 0.011660 1.99155 7.20767 18.87795 -0.040359 -0.033218 0.009499 5.19307 2.33903 12.69211 0.003715 0.000621 -0.003470 5.59679 2.25738 18.87795 -0.040359 -0.033218 0.009499 1.58783 7.28933 12.69211 0.003715 0.000621 -0.003470 1.29899 0.76481 16.39081 0.000624 0.014141 0.011086 5.38201 8.90720 14.32125 0.016888 0.023050 0.045400 4.90422 5.71511 16.39081 0.000624 0.014141 0.011086 1.77677 3.95691 14.32125 0.016888 0.023050 0.045400 2.10063 4.97461 16.84366 -0.007821 0.002299 0.015123 4.85326 4.77157 13.70178 0.003095 -0.008150 -0.008501 5.70586 0.02432 16.84366 -0.007821 0.002299 0.015123 1.24802 9.72187 13.70178 0.003095 -0.008150 -0.008501 0.54188 7.82145 15.81975 0.002088 -0.014428 -0.004100 6.62212 1.92781 14.73105 0.011186 0.001500 0.012424 4.14712 2.87115 15.81975 0.002088 -0.014428 -0.004100 3.01689 6.87810 14.73105 0.011186 0.001500 0.012424 1.15981 0.60915 20.57474 0.000592 0.001781 -0.006026 1.28811 7.94078 21.93281 -0.004462 0.018263 -0.028692 4.76505 5.55945 20.57474 0.000592 0.001781 -0.006026 4.89335 2.99049 21.93281 -0.004462 0.018263 -0.028692 1.66325 5.40680 20.77535 0.021536 -0.012093 -0.000943 1.99411 2.72214 22.08481 -0.015669 0.013906 -0.005415 5.26848 0.45650 20.77535 0.021536 -0.012093 -0.000943 5.59934 7.67243 22.08481 -0.015669 0.013906 -0.005415 3.39499 5.08993 23.13437 0.016463 -0.005238 0.026018 3.22472 3.21165 19.44642 0.024541 0.004983 -0.013988 7.00023 0.13963 23.13437 0.016463 -0.005238 0.026018 6.82995 8.16194 19.44642 0.024541 0.004983 -0.013988 1.01695 1.39491 17.08020 0.009650 -0.006813 0.008670 5.71032 8.39289 13.48800 -0.011312 -0.025156 -0.046516 4.62218 6.34520 17.08020 0.009650 -0.006813 0.008670 2.10508 3.44259 13.48800 -0.011312 -0.025156 -0.046516 1.95997 0.18341 16.81879 -0.013209 -0.004679 -0.004126 4.71010 9.60362 14.04620 -0.016719 -0.007372 -0.005796 5.56521 5.13371 16.81879 -0.013209 -0.004679 -0.004126 1.10487 4.65333 14.04620 -0.016719 -0.007372 -0.005796 1.38505 4.44527 16.43769 -0.010589 0.001549 -0.003029 5.73222 5.23943 13.79321 -0.002539 -0.003772 0.008151 4.99028 9.39556 16.43769 -0.010589 0.001549 -0.003029 2.12698 0.28914 13.79321 -0.002539 -0.003772 0.008151 1.72035 5.87280 16.91812 -0.019981 0.013370 -0.030714 4.98604 3.97849 13.11296 -0.000974 -0.013718 0.004293 5.32559 0.92250 16.91812 -0.019981 0.013370 -0.030714 1.38081 8.92878 13.11296 -0.000974 -0.013718 0.004293 1.49489 7.78324 15.55654 -0.008734 0.009644 0.009415 6.06539 2.04055 13.84747 -0.005212 0.005066 -0.010383 5.10012 2.83294 15.55654 -0.008734 0.009644 0.009415 2.46016 6.99085 13.84747 -0.005212 0.005066 -0.010383 0.17223 7.11263 15.17812 0.007019 0.005922 -0.002480 0.23358 2.44441 14.57506 -0.005165 0.001677 -0.007222 3.77747 2.16234 15.17812 0.007019 0.005922 -0.002480 3.83882 7.39471 14.57506 -0.005165 0.001677 -0.007222 0.97155 1.20899 19.77345 0.009249 -0.006947 0.002675 1.18299 6.98456 21.70240 -0.004873 -0.019150 -0.000766 4.57678 6.15929 19.77345 0.009249 -0.006947 0.002675 4.78822 2.03426 21.70240 -0.004873 -0.019150 -0.000766 1.97478 0.08106 20.33427 0.004674 0.003890 0.016777 2.09125 8.19595 21.38657 0.011020 0.023045 0.001758 5.58002 5.03135 20.33427 0.004674 0.003890 0.016777 5.69648 3.24565 21.38657 0.011020 0.023045 0.001758 0.86699 4.82643 20.54581 0.013333 0.016777 -0.025167 1.15514 3.04455 22.45543 -0.003431 -0.007238 -0.009100 4.47222 9.77672 20.54581 0.013333 0.016777 -0.025167 4.76038 7.99485 22.45543 -0.003431 -0.007238 -0.009100 1.81518 6.00127 19.96985 0.008605 0.007885 0.017661 1.72851 1.91762 21.54580 0.006951 0.014607 -0.011214 5.42041 1.05097 19.96985 0.008605 0.007885 0.017661 5.33375 6.86792 21.54580 0.006951 0.014607 -0.011214 2.64208 5.48188 23.61054 0.008706 0.002530 -0.013008 2.43047 3.11187 18.87169 0.015824 -0.000491 0.008185 6.24732 0.53159 23.61054 0.008706 0.002530 -0.013008 6.03570 8.06216 18.87169 0.015824 -0.000491 0.008185 0.26571 9.46759 23.76433 -0.024082 0.007191 -0.026358 0.43162 7.86871 18.95620 -0.042693 -0.000840 0.011307 3.87095 4.51729 23.76433 -0.024082 0.007191 -0.026358 4.03686 2.91842 18.95620 -0.042693 -0.000840 0.011307 ----------------------------------------------------------------------------------- total drift: 0.001337 0.000753 0.002406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5804839062 eV energy without entropy= -504.5653426485 energy(sigma->0) = -504.57291328 d Force = 0.1894259E-02[ 0.143E-02, 0.235E-02] d Energy = 0.1907859E-02-0.136E-04 d Force =-0.8577159E+01[-0.857E+01,-0.859E+01] d Ewald =-0.8577161E+01 0.167E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001908 1 .order -0.001894 -0.002355 -0.001434 (g-gl).g = 0.659E-02 g.g = 0.706E-02 gl.gl = 0.678E-02 g(Force) = 0.706E-02 g(Stress)= 0.000E+00 ortho = 0.537E-03 gamma = 0.97135 trial = 0.31049 opt step = 0.79389 (harmonic = 0.79389) maximal distance =0.00653708 next E = -504.581586 (d E = -0.00301) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5078512E-02 (-0.2291273E+00) number of electron 320.0000011 magnetization augmentation part 24.2827157 magnetization free energy = -0.499357655875E+03 energy without entropy= -0.499342594206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4449102E-02 (-0.4847275E-02) number of electron 320.0000011 magnetization augmentation part 24.2844498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 0.9312 free energy = -0.499362104978E+03 energy without entropy= -0.499347334996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2023967E-03 (-0.1040252E-03) number of electron 320.0000011 magnetization augmentation part 24.2808514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.0088 1.3710 free energy = -0.499361902581E+03 energy without entropy= -0.499346305962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7547344E-03 (-0.4050313E-03) number of electron 320.0000011 magnetization augmentation part 24.2943451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.9743 0.9881 0.2502 free energy = -0.499362657315E+03 energy without entropy= -0.499351484393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7686846E-03 (-0.7598962E-04) number of electron 320.0000011 magnetization augmentation part 24.2814619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 2.0907 0.9401 0.4337 0.2635 free energy = -0.499361888631E+03 energy without entropy= -0.499346544151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1093842E-05 (-0.1399006E-03) number of electron 320.0000011 magnetization augmentation part 24.2851154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 2.3593 0.9980 0.9980 0.2583 0.2055 free energy = -0.499361887537E+03 energy without entropy= -0.499347584861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4257575E-04 (-0.1503846E-04) number of electron 320.0000011 magnetization augmentation part 24.2830124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9579 2.4664 1.0321 1.0321 0.7448 0.2627 0.2092 free energy = -0.499361844961E+03 energy without entropy= -0.499346872955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.8962161E-07 (-0.1573833E-05) number of electron 320.0000011 magnetization augmentation part 24.2830124 magnetization free energy = -0.499361845051E+03 energy without entropy= -0.499346897489E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5338 2 -41.5338 3 -44.5539 4 -44.5539 5 -99.8505 6 -96.0088 7 -99.8505 8 -96.0090 9 -79.6194 10 -75.7019 11 -79.6194 12 -75.7016 13 -79.8518 14 -75.3091 15 -79.8518 16 -75.3094 17 -79.1890 18 -76.1477 19 -79.1890 20 -76.1477 21 -79.5403 22 -75.9490 23 -79.5403 24 -75.9492 25 -78.3561 26 -77.0480 27 -78.3560 28 -77.0479 29 -78.6587 30 -76.5307 31 -78.6587 32 -76.5307 33 -77.4873 34 -77.3669 35 -77.4873 36 -77.3668 37 -80.5693 38 -80.5874 39 -80.5693 40 -80.5874 41 -80.4751 42 -80.8331 43 -80.4751 44 -80.8331 45 -81.7263 46 -79.8161 47 -81.7263 48 -79.8161 49 -42.2916 50 -39.5526 51 -42.2916 52 -39.5526 53 -42.0877 54 -40.1798 55 -42.0877 56 -40.1798 57 -42.3764 58 -39.7788 59 -42.3764 60 -39.7788 61 -42.4127 62 -39.7390 63 -42.4127 64 -39.7390 65 -41.1848 66 -39.6152 67 -41.1849 68 -39.6151 69 -40.2165 70 -41.1175 71 -40.2166 72 -41.1174 73 -43.3566 74 -44.1196 75 -43.3566 76 -44.1196 77 -43.8480 78 -43.7798 79 -43.8480 80 -43.7798 81 -43.4882 82 -44.9332 83 -43.4882 84 -44.9332 85 -43.4442 86 -43.8415 87 -43.4442 88 -43.8415 89 -45.5919 90 -43.2079 91 -45.5919 92 -43.2079 93 -45.4590 94 -43.0483 95 -45.4590 96 -43.0483 E-fermi : -1.8311 XC(G=0): -4.3313 alpha+bet : -3.1374 Fermi energy: -1.8311285615 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2941 2.00000 2 -28.2774 2.00000 3 -26.3999 2.00000 4 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0.226E+01 0.374E+01 0.628E-05 0.109E-03 0.821E-03 -.427E+02 0.448E+02 -.238E+03 0.469E+02 -.498E+02 0.243E+03 -.424E+01 0.501E+01 -.522E+01 -.958E-04 -.161E-04 -.455E-03 -.322E+02 0.179E+02 -.125E+02 0.385E+02 -.202E+02 0.876E+01 -.627E+01 0.226E+01 0.374E+01 0.593E-05 0.111E-03 0.827E-03 ----------------------------------------------------------------------------------------------- 0.164E+02 0.488E+02 0.953E+02 0.163E-12 -.316E-12 -.675E-11 -.164E+02 -.488E+02 -.955E+02 0.298E-01 0.263E-01 0.166E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08539 9.79256 15.11966 0.009300 -0.006472 -0.017319 3.48015 4.84226 15.11966 0.009300 -0.006472 -0.017319 6.88332 9.11483 21.19223 0.043704 -0.011691 0.038441 3.27809 4.16453 21.19223 0.043704 -0.011691 0.038441 3.15700 8.13614 18.87081 0.004160 -0.069482 0.017085 3.85079 1.64072 12.59331 -0.022642 0.000655 -0.025587 6.76224 3.18584 18.87081 0.004160 -0.069482 0.017085 0.24556 6.59102 12.59331 -0.022642 0.000655 -0.025587 0.79696 2.37556 18.70106 -0.011875 0.009661 0.034183 6.40128 7.60724 12.38565 0.015621 -0.026666 0.001142 4.40220 7.32586 18.70106 -0.011875 0.009661 0.034183 2.79605 2.65694 12.38565 0.015621 -0.026666 0.001142 3.22069 8.77635 20.28353 -0.027015 0.001332 0.031970 3.85505 0.57119 11.62590 0.002320 0.014378 0.024044 6.82593 3.82606 20.28353 -0.027015 0.001332 0.031970 0.24982 5.52148 11.62590 0.002320 0.014378 0.024044 3.05659 9.18863 17.88810 -0.004648 0.068027 -0.038727 3.61961 1.02153 14.02053 0.000237 -0.004906 0.005730 6.66183 4.23834 17.88810 -0.004648 0.068027 -0.038727 0.01437 5.97182 14.02053 0.000237 -0.004906 0.005730 1.99258 7.20790 18.87780 0.003367 0.001785 0.011135 5.19098 2.33883 12.69216 0.012907 0.000016 0.004040 5.59782 2.25760 18.87780 0.003367 0.001785 0.011135 1.58575 7.28912 12.69216 0.012907 0.000016 0.004040 1.29579 0.76346 16.39368 0.020064 -0.012518 -0.003885 5.38281 8.90632 14.32127 -0.000708 0.021314 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4.47314 9.77771 20.54676 0.019376 0.022453 -0.033356 4.76185 7.99777 22.45090 -0.010471 -0.010244 -0.008016 1.81611 6.00150 19.96805 0.011134 0.021776 -0.000074 1.73232 1.91839 21.54618 -0.011189 -0.014055 -0.029512 5.42134 1.05120 19.96805 0.011134 0.021776 -0.000074 5.33755 6.86868 21.54618 -0.011189 -0.014055 -0.029512 2.64363 5.48440 23.61039 -0.009845 0.011164 0.002998 2.43244 3.10911 18.87231 0.011618 0.004866 0.017364 6.24887 0.53411 23.61039 -0.009845 0.011164 0.002998 6.03768 8.05941 18.87231 0.011618 0.004866 0.017364 0.26099 9.46275 23.76455 -0.009761 -0.009873 -0.003342 0.43359 7.86902 18.95561 -0.051475 0.005920 0.027426 3.86622 4.51245 23.76455 -0.009761 -0.009873 -0.003342 4.03883 2.91872 18.95561 -0.051475 0.005920 0.027426 ----------------------------------------------------------------------------------- total drift: 0.003726 -0.001319 -0.000237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5816684487 eV energy without entropy= -504.5667208865 energy(sigma->0) = -504.57419467 d Force = 0.1148523E-02[ 0.648E-04, 0.223E-02] d Energy = 0.1184543E-02-0.360E-04 d Force =-0.1330671E+02[-0.133E+02,-0.133E+02] d Ewald =-0.1330672E+02 0.650E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2863215E-02 (-0.1461561E+00) number of electron 320.0000011 magnetization augmentation part 24.2840264 magnetization free energy = -0.499358981747E+03 energy without entropy= -0.499344701700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3065099E-02 (-0.3130651E-02) number of electron 320.0000011 magnetization augmentation part 24.2744975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8014 0.8014 free energy = -0.499362046846E+03 energy without entropy= -0.499344980589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1172374E-02 (-0.2221149E-03) number of electron 320.0000011 magnetization augmentation part 24.3008468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6362 1.0220 0.2503 free energy = -0.499363219220E+03 energy without entropy= -0.499354778084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1576972E-02 (-0.7644633E-04) number of electron 320.0000011 magnetization augmentation part 24.2813848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9945 1.7878 0.9625 0.2331 free energy = -0.499361642248E+03 energy without entropy= -0.499346541400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4083311E-03 (-0.4188450E-03) number of electron 320.0000011 magnetization augmentation part 24.2812871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8878 2.1028 0.9739 0.2373 0.2373 free energy = -0.499362050579E+03 energy without entropy= -0.499347192179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4160651E-03 (-0.2101409E-03) number of electron 320.0000011 magnetization augmentation part 24.2820417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 2.3936 0.9893 0.9893 0.2343 0.2343 free energy = -0.499361634514E+03 energy without entropy= -0.499346736844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2384273E-05 (-0.5487893E-05) number of electron 320.0000011 magnetization augmentation part 24.2820417 magnetization free energy = -0.499361636898E+03 energy without entropy= -0.499346794593E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5286 2 -41.5286 3 -44.5538 4 -44.5538 5 -99.8522 6 -96.0080 7 -99.8522 8 -96.0075 9 -79.6291 10 -75.7039 11 -79.6291 12 -75.7030 13 -79.8481 14 -75.3112 15 -79.8481 16 -75.3126 17 -79.1761 18 -76.1437 19 -79.1761 20 -76.1435 21 -79.5473 22 -75.9425 23 -79.5473 24 -75.9430 25 -78.3535 26 -77.0425 27 -78.3535 28 -77.0425 29 -78.6505 30 -76.5252 31 -78.6505 32 -76.5254 33 -77.4884 34 -77.3598 35 -77.4884 36 -77.3596 37 -80.5756 38 -80.5915 39 -80.5756 40 -80.5915 41 -80.4710 42 -80.8388 43 -80.4710 44 -80.8388 45 -81.7237 46 -79.8243 47 -81.7237 48 -79.8243 49 -42.2859 50 -39.5323 51 -42.2859 52 -39.5324 53 -42.0902 54 -40.1792 55 -42.0902 56 -40.1793 57 -42.3712 58 -39.7668 59 -42.3712 60 -39.7668 61 -42.3973 62 -39.7376 63 -42.3974 64 -39.7376 65 -41.1854 66 -39.6061 67 -41.1854 68 -39.6061 69 -40.2171 70 -41.1109 71 -40.2171 72 -41.1109 73 -43.3643 74 -44.1342 75 -43.3643 76 -44.1342 77 -43.8585 78 -43.7833 79 -43.8585 80 -43.7833 81 -43.4881 82 -44.9426 83 -43.4881 84 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-0.012246 -0.006884 3.86227 4.50841 23.76467 0.000468 -0.021201 0.012356 4.03943 2.91908 18.95566 0.001751 -0.012246 -0.006884 ----------------------------------------------------------------------------------- total drift: 0.004521 0.002593 0.002776 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5832939292 eV energy without entropy= -504.5684516239 energy(sigma->0) = -504.57587278 d Force = 0.1612720E-02[ 0.740E-03, 0.249E-02] d Energy = 0.1625480E-02-0.128E-04 d Force =-0.1192771E+02[-0.119E+02,-0.119E+02] d Ewald =-0.1192770E+02-0.328E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001625 1 .order -0.001613 -0.002485 -0.000740 (g-gl).g = 0.702E-02 g.g = 0.627E-02 gl.gl = 0.706E-02 g(Force) = 0.627E-02 g(Stress)= 0.000E+00 ortho = 0.134E-03 gamma = 0.99417 trial = 0.38799 opt step = 0.55265 (harmonic = 0.55265) maximal distance =0.00447592 next E = -504.583438 (d E = -0.00177) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1107884E-02 (-0.2631349E-01) number of electron 320.0000011 magnetization augmentation part 24.2830167 magnetization free energy = -0.499360526630E+03 energy without entropy= -0.499346050518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5823165E-03 (-0.5714224E-03) number of electron 320.0000011 magnetization augmentation part 24.2779195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7499 0.7499 free energy = -0.499361108946E+03 energy without entropy= -0.499345117082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2421272E-03 (-0.3636581E-04) number of electron 320.0000011 magnetization augmentation part 24.2912433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6228 1.0245 0.2212 free energy = -0.499361351073E+03 energy without entropy= -0.499349505742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3367024E-03 (-0.1450622E-04) number of electron 320.0000011 magnetization augmentation part 24.2817967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0654 2.0125 0.9719 0.2118 free energy = -0.499361014371E+03 energy without entropy= -0.499346135428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1629983E-04 (-0.2031683E-04) number of electron 320.0000011 magnetization augmentation part 24.2821021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 2.1288 0.9643 0.2114 0.3461 free energy = -0.499361030671E+03 energy without entropy= -0.499346273363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1048209E-04 (-0.2819791E-04) number of electron 320.0000011 magnetization augmentation part 24.2819671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 2.3833 0.9999 0.9999 0.2106 0.2263 free energy = -0.499361020189E+03 energy without entropy= -0.499346216233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3199610E-05 (-0.2540571E-05) number of electron 320.0000011 magnetization augmentation part 24.2819671 magnetization free energy = -0.499361016989E+03 energy without entropy= -0.499346235825E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5256 2 -41.5256 3 -44.5539 4 -44.5539 5 -99.8522 6 -96.0077 7 -99.8522 8 -96.0072 9 -79.6325 10 -75.7043 11 -79.6325 12 -75.7043 13 -79.8463 14 -75.3134 15 -79.8463 16 -75.3135 17 -79.1699 18 -76.1422 19 -79.1699 20 -76.1422 21 -79.5499 22 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----------------------------------------------------------------------------------- total drift: 0.003310 0.000340 0.002121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5834483073 eV energy without entropy= -504.5686671437 energy(sigma->0) = -504.57605773 d Force = 0.1536382E-03[-0.694E-05, 0.314E-03] d Energy = 0.1543781E-03-0.740E-06 d Force =-0.5051007E+01[-0.505E+01,-0.505E+01] d Ewald =-0.5051006E+01-0.606E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3069923E-02 (-0.1574890E+00) number of electron 320.0000010 magnetization augmentation part 24.2824759 magnetization free energy = -0.499357950266E+03 energy without entropy= -0.499343312428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3028033E-02 (-0.3299141E-02) number of electron 320.0000010 magnetization augmentation part 24.2806023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 1.0139 free energy = -0.499360978298E+03 energy without entropy= -0.499345786797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2161389E-04 (-0.7010435E-04) number of electron 320.0000010 magnetization augmentation part 24.2893736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8517 1.1174 0.5861 free energy = -0.499360999912E+03 energy without entropy= -0.499348555055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1339942E-03 (-0.4681226E-04) number of electron 320.0000010 magnetization augmentation part 24.2725578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 1.9719 0.9741 0.2008 free energy = -0.499361133907E+03 energy without entropy= -0.499343821715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3441467E-03 (-0.2984722E-04) number of electron 320.0000010 magnetization augmentation part 24.2835070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 2.3241 1.0178 1.0178 0.1982 free energy = -0.499360789760E+03 energy without entropy= -0.499346402954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6927476E-05 (-0.8557116E-05) number of electron 320.0000010 magnetization augmentation part 24.2835070 magnetization free energy = -0.499360796687E+03 energy without entropy= -0.499346067120E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5278 2 -41.5278 3 -44.5477 4 -44.5477 5 -99.8511 6 -96.0074 7 -99.8511 8 -96.0073 9 -79.6266 10 -75.7072 11 -79.6266 12 -75.7074 13 -79.8361 14 -75.3095 15 -79.8361 16 -75.3092 17 -79.1864 18 -76.1437 19 -79.1864 20 -76.1437 21 -79.5442 22 -75.9413 23 -79.5442 24 -75.9411 25 -78.3550 26 -77.0442 27 -78.3550 28 -77.0442 29 -78.6429 30 -76.5242 31 -78.6429 32 -76.5242 33 -77.4928 34 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0.237E-03 -.210E-02 -.418E+02 0.456E+02 -.238E+03 0.459E+02 -.506E+02 0.243E+03 -.415E+01 0.509E+01 -.521E+01 0.439E-03 -.312E-03 0.160E-03 -.326E+02 0.182E+02 -.124E+02 0.389E+02 -.205E+02 0.853E+01 -.634E+01 0.230E+01 0.378E+01 -.174E-03 0.251E-03 -.206E-02 ----------------------------------------------------------------------------------------------- 0.181E+02 0.504E+02 0.968E+02 -.334E-12 -.171E-12 0.830E-12 -.181E+02 -.504E+02 -.964E+02 0.262E-01 0.310E-02 -.401E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08326 9.79163 15.12114 0.008868 0.007740 -0.023353 3.47803 4.84133 15.12114 0.008868 0.007740 -0.023353 6.88585 9.11400 21.19010 0.040013 0.017787 0.045448 3.28062 4.16370 21.19010 0.040013 0.017787 0.045448 3.15982 8.13713 18.87127 0.004971 0.013205 0.052047 3.84773 1.63784 12.59488 0.025630 -0.003998 0.005376 6.76505 3.18684 18.87127 0.004971 0.013205 0.052047 0.24250 6.58813 12.59488 0.025630 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16.39903 0.001180 0.014644 0.003948 1.77923 3.95482 14.32066 0.003820 -0.032801 -0.056391 2.08885 4.98604 16.83354 -0.020194 0.011677 0.019475 4.85672 4.76812 13.71012 0.003916 0.003265 0.013476 5.69409 0.03574 16.83354 -0.020194 0.011677 0.019475 1.25149 9.71842 13.71012 0.003916 0.003265 0.013476 0.53983 7.81857 15.82514 0.008901 0.000089 0.007108 6.62298 1.92728 14.72843 -0.007881 0.016168 -0.012089 4.14507 2.86827 15.82514 0.008901 0.000089 0.007108 3.01775 6.87758 14.72843 -0.007881 0.016168 -0.012089 1.16166 0.61034 20.57559 -0.003969 0.014873 0.004104 1.29182 7.94722 21.93155 -0.023341 0.034892 0.001468 4.76689 5.56064 20.57559 -0.003969 0.014873 0.004104 4.89705 2.99693 21.93155 -0.023341 0.034892 0.001468 1.66935 5.40870 20.77186 0.016456 0.005296 -0.001495 2.00079 2.72594 22.08335 -0.013537 -0.010198 -0.015597 5.27458 0.45841 20.77186 0.016456 0.005296 -0.001495 5.60602 7.67623 22.08335 -0.013537 -0.010198 -0.015597 3.39581 5.08805 23.13696 0.008637 0.000351 -0.002659 3.23190 3.21564 19.44399 -0.022089 0.015477 0.026074 7.00104 0.13776 23.13696 0.008637 0.000351 -0.002659 6.83713 8.16593 19.44399 -0.022089 0.015477 0.026074 1.00682 1.38702 17.09124 0.010144 -0.000743 0.009057 5.70793 8.38588 13.48392 -0.009853 0.016562 0.025839 4.61205 6.33732 17.09124 0.010144 -0.000743 0.009057 2.10270 3.43558 13.48392 -0.009853 0.016562 0.025839 1.95567 0.18177 16.82267 -0.004660 -0.010568 0.000407 4.70802 9.59651 14.04489 0.005243 -0.002638 0.011666 5.56090 5.13206 16.82267 -0.004660 -0.010568 0.000407 1.10278 4.64621 14.04489 0.005243 -0.002638 0.011666 1.38319 4.43940 16.43291 -0.008491 0.004424 0.000071 5.73556 5.23841 13.80233 -0.025401 -0.025496 -0.000911 4.98843 9.38969 16.43291 -0.008491 0.004424 0.000071 2.13032 0.28812 13.80233 -0.025401 -0.025496 -0.000911 1.69528 5.88081 16.88486 -0.007474 0.000665 -0.028969 4.98718 3.97628 13.11929 0.007234 -0.013198 -0.001358 5.30051 0.93051 16.88486 -0.007474 0.000665 -0.028969 1.38195 8.92657 13.11929 0.007234 -0.013198 -0.001358 1.49189 7.78667 15.55784 -0.008372 0.006288 0.005373 6.06318 2.04216 13.84613 0.006554 -0.011315 0.008576 5.09713 2.83638 15.55784 -0.008372 0.006288 0.005373 2.45795 6.99245 13.84613 0.006554 -0.011315 0.008576 0.16981 7.11262 15.18071 0.007174 -0.013202 -0.013222 0.23451 2.44293 14.56987 -0.004897 -0.003309 -0.000075 3.77504 2.16232 15.18071 0.007174 -0.013202 -0.013222 3.83974 7.39323 14.56987 -0.004897 -0.003309 -0.000075 0.97450 1.20903 19.77401 0.008757 0.003493 -0.002657 1.18320 6.99162 21.70451 0.016023 -0.046325 -0.020039 4.57973 6.15933 19.77401 0.008757 0.003493 -0.002657 4.78844 2.04133 21.70451 0.016023 -0.046325 -0.020039 1.97693 0.08323 20.33719 0.027341 -0.013086 0.005626 2.09652 8.20127 21.38689 0.015301 0.010242 -0.010579 5.58216 5.03352 20.33719 0.027341 -0.013086 0.005626 5.70175 3.25097 21.38689 0.015301 0.010242 -0.010579 0.87075 4.83057 20.54634 0.010464 0.004550 -0.034833 1.15834 3.05266 22.44175 -0.013797 -0.006973 -0.008861 4.47599 9.78087 20.54634 0.010464 0.004550 -0.034833 4.76357 8.00296 22.44175 -0.013797 -0.006973 -0.008861 1.81860 6.00309 19.96495 0.014146 -0.000176 0.039807 1.73900 1.91935 21.54532 -0.006531 0.023028 -0.002106 5.42383 1.05279 19.96495 0.014146 -0.000176 0.039807 5.34424 6.86965 21.54532 -0.006531 0.023028 -0.002106 2.64630 5.48984 23.61014 0.009802 -0.002299 -0.011815 2.43670 3.10412 18.87440 -0.038948 0.006054 -0.015217 6.25154 0.53954 23.61014 0.009802 -0.002299 -0.011815 6.04193 8.05442 18.87440 -0.038948 0.006054 -0.015217 0.25146 9.45242 23.76519 -0.014938 0.002330 -0.009897 0.43552 7.86951 18.95532 0.042579 -0.026111 -0.031884 3.85669 4.50213 23.76519 -0.014938 0.002330 -0.009897 4.04076 2.91922 18.95532 0.042579 -0.026111 -0.031884 ----------------------------------------------------------------------------------- total drift: 0.001593 0.001736 0.004689 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5851588783 eV energy without entropy= -504.5704293114 energy(sigma->0) = -504.57779409 d Force = 0.1699013E-02[ 0.963E-03, 0.243E-02] d Energy = 0.1710571E-02-0.116E-04 d Force =-0.1532931E+02[-0.153E+02,-0.154E+02] d Ewald =-0.1532931E+02-0.444E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001711 1 .order -0.001699 -0.002435 -0.000963 (g-gl).g = 0.640E-02 g.g = 0.639E-02 gl.gl = 0.627E-02 g(Force) = 0.639E-02 g(Stress)= 0.000E+00 ortho =-0.422E-04 gamma = 1.02025 trial = 0.38370 opt step = 0.63502 (harmonic = 0.63502) maximal distance =0.00552415 next E = -504.585463 (d E = -0.00201) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2176046E-02 (-0.6755328E-01) number of electron 320.0000009 magnetization augmentation part 24.2827860 magnetization free energy = -0.499358613714E+03 energy without entropy= -0.499344065772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1322582E-02 (-0.1434575E-02) number of electron 320.0000009 magnetization augmentation part 24.2813196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 1.0021 free energy = -0.499359936296E+03 energy without entropy= -0.499344978762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6437277E-04 (-0.8901704E-04) number of electron 320.0000009 magnetization augmentation part 24.2876421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7804 1.1060 0.4548 free energy = -0.499360000669E+03 energy without entropy= -0.499347016582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5233823E-04 (-0.9155940E-04) number of electron 320.0000009 magnetization augmentation part 24.2780872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 1.9385 0.9623 0.2151 free energy = -0.499359948331E+03 energy without entropy= -0.499344048225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6232497E-04 (-0.1279028E-04) number of electron 320.0000009 magnetization augmentation part 24.2846432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 2.0881 0.9485 0.3863 0.2080 free energy = -0.499359886006E+03 energy without entropy= -0.499345890852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1693690E-04 (-0.4360458E-04) number of electron 320.0000009 magnetization augmentation part 24.2825049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 2.3264 1.0427 1.0427 0.2039 0.2365 free energy = -0.499359869069E+03 energy without entropy= -0.499345224943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7438288E-05 (-0.8093774E-05) number of electron 320.0000009 magnetization augmentation part 24.2825049 magnetization free energy = -0.499359861631E+03 energy without entropy= -0.499345295178E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5302 2 -41.5302 3 -44.5426 4 -44.5426 5 -99.8499 6 -96.0086 7 -99.8499 8 -96.0083 9 -79.6224 10 -75.7089 11 -79.6224 12 -75.7091 13 -79.8294 14 -75.3060 15 -79.8294 16 -75.3057 17 -79.1966 18 -76.1475 19 -79.1966 20 -76.1473 21 -79.5401 22 -75.9422 23 -79.5401 24 -75.9419 25 -78.3570 26 -77.0481 27 -78.3570 28 -77.0481 29 -78.6405 30 -76.5260 31 -78.6405 32 -76.5259 33 -77.4978 34 -77.3627 35 -77.4978 36 -77.3626 37 -80.5753 38 -80.5966 39 -80.5753 40 -80.5966 41 -80.4511 42 -80.8396 43 -80.4511 44 -80.8396 45 -81.7146 46 -79.8249 47 -81.7146 48 -79.8249 49 -42.2848 50 -39.5264 51 -42.2848 52 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0.851E+01 -.635E+01 0.231E+01 0.378E+01 -.542E-04 0.121E-03 -.498E-03 ----------------------------------------------------------------------------------------------- 0.184E+02 0.511E+02 0.966E+02 -.782E-13 0.266E-12 -.148E-11 -.185E+02 -.511E+02 -.966E+02 0.125E-01 0.592E-02 -.433E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08277 9.79139 15.12136 0.006422 0.011036 -0.022019 3.47754 4.84110 15.12136 0.006422 0.011036 -0.022019 6.88687 9.11382 21.18988 0.035936 0.025012 0.041795 3.28163 4.16353 21.18988 0.035936 0.025012 0.041795 3.16047 8.13815 18.87101 0.018579 -0.047992 0.121986 3.84705 1.63730 12.59550 0.028431 -0.029987 -0.012099 6.76571 3.18786 18.87101 0.018579 -0.047992 0.121986 0.24182 6.58759 12.59550 0.028431 -0.029987 -0.012099 0.80339 2.38023 18.70329 -0.049113 0.000133 0.020464 6.39595 7.59999 12.38424 -0.022442 0.005913 0.001476 4.40863 7.33052 18.70329 -0.049113 0.000133 0.020464 2.79072 2.64969 12.38424 -0.022442 0.005913 0.001476 3.22500 8.77724 20.28778 -0.041635 -0.018297 -0.044303 3.85363 0.56378 11.63255 0.001621 0.013551 0.024297 6.83024 3.82694 20.28778 -0.041635 -0.018297 -0.044303 0.24840 5.51407 11.63255 0.001621 0.013551 0.024297 3.06114 9.19352 17.89081 -0.022118 0.036623 -0.024481 3.61723 1.02164 14.02556 -0.006744 0.002065 -0.002629 6.66637 4.24323 17.89081 -0.022118 0.036623 -0.024481 0.01199 5.97193 14.02556 -0.006744 0.002065 -0.002629 1.99642 7.20872 18.87844 0.056616 0.037863 -0.009857 5.18624 2.33788 12.69252 -0.005153 -0.002044 0.000884 5.60165 2.25842 18.87844 0.056616 0.037863 -0.009857 1.58100 7.28817 12.69252 -0.005153 -0.002044 0.000884 1.28865 0.76025 16.40048 0.009641 0.006128 0.007494 5.38497 8.90462 14.32008 0.001967 -0.038705 -0.055063 4.89389 5.71055 16.40048 0.009641 0.006128 0.007494 1.77973 3.95432 14.32008 0.001967 -0.038705 -0.055063 2.08642 4.98822 16.83199 -0.017598 0.006322 0.016389 4.85705 4.76733 13.71170 0.017932 0.008023 0.013897 5.69165 0.03793 16.83199 -0.017598 0.006322 0.016389 1.25181 9.71763 13.71170 0.017932 0.008023 0.013897 0.53937 7.81808 15.82631 0.017983 -0.003988 -0.000552 6.62289 1.92739 14.72760 0.000228 0.014917 0.000586 4.14461 2.86779 15.82631 0.017983 -0.003988 -0.000552 3.01766 6.87769 14.72760 0.000228 0.014917 0.000586 1.16207 0.61048 20.57584 -0.005835 0.023043 0.001056 1.29252 7.94799 21.93069 -0.036203 0.068728 0.027523 4.76731 5.56077 20.57584 -0.005835 0.023043 0.001056 4.89776 2.99770 21.93069 -0.036203 0.068728 0.027523 1.67065 5.40883 20.77151 0.015229 0.014759 -0.014368 2.00215 2.72687 22.08302 -0.035678 -0.022153 -0.016334 5.27588 0.45854 20.77151 0.015229 0.014759 -0.014368 5.60738 7.67717 22.08302 -0.035678 -0.022153 -0.016334 3.39596 5.08795 23.13699 0.019723 -0.016759 0.022789 3.23301 3.21635 19.44327 -0.012653 0.021003 0.046055 7.00119 0.13765 23.13699 0.019723 -0.016759 0.022789 6.83824 8.16665 19.44327 -0.012653 0.021003 0.046055 1.00511 1.38563 17.09340 0.009557 0.001077 0.010594 5.70734 8.38467 13.48330 -0.006403 0.018410 0.025377 4.61034 6.33593 17.09340 0.009557 0.001077 0.010594 2.10210 3.43438 13.48330 -0.006403 0.018410 0.025377 1.95488 0.18128 16.82341 -0.011949 -0.003120 -0.004861 4.70771 9.59506 14.04482 0.004471 0.002606 0.009629 5.56011 5.13158 16.82341 -0.011949 -0.003120 -0.004861 1.10248 4.64476 14.04482 0.004471 0.002606 0.009629 1.38280 4.43844 16.43208 -0.008671 0.004460 0.000530 5.73616 5.23810 13.80401 -0.037454 -0.032116 -0.003164 4.98804 9.38874 16.43208 -0.008671 0.004460 0.000530 2.13092 0.28781 13.80401 -0.037454 -0.032116 -0.003164 1.69066 5.88223 16.87848 -0.008813 0.006628 -0.026841 4.98746 3.97573 13.12045 0.006804 -0.011924 -0.001029 5.29590 0.93193 16.87848 -0.008813 0.006628 -0.026841 1.38223 8.92603 13.12045 0.006804 -0.011924 -0.001029 1.49146 7.78737 15.55810 -0.018651 0.006251 0.007972 6.06293 2.04233 13.84615 0.002588 -0.011286 -0.000898 5.09670 2.83708 15.55810 -0.018651 0.006251 0.007972 2.45770 6.99262 13.84615 0.002588 -0.011286 -0.000898 0.16944 7.11246 15.18097 0.009256 -0.011419 -0.009651 0.23465 2.44266 14.56892 -0.006545 -0.004271 -0.000097 3.77467 2.16217 15.18097 0.009256 -0.011419 -0.009651 3.83989 7.39295 14.56892 -0.006545 -0.004271 -0.000097 0.97515 1.20910 19.77397 0.007575 0.003247 0.002021 1.18339 6.99318 21.70494 0.017394 -0.082770 -0.032424 4.58038 6.15940 19.77397 0.007575 0.003247 0.002021 4.78863 2.04289 21.70494 0.017394 -0.082770 -0.032424 1.97744 0.08361 20.33786 0.033017 -0.017387 0.004103 2.09734 8.20242 21.38712 0.027874 0.007836 -0.023085 5.58267 5.03391 20.33786 0.033017 -0.017387 0.004103 5.70258 3.25212 21.38712 0.027874 0.007836 -0.023085 0.87161 4.83151 20.54595 0.010358 0.000042 -0.031950 1.15855 3.05406 22.43927 0.001625 -0.011299 -0.015885 4.47684 9.78181 20.54595 0.010358 0.000042 -0.031950 4.76379 8.00436 22.43927 0.001625 -0.011299 -0.015885 1.81934 6.00358 19.96426 0.017064 -0.005995 0.052234 1.74074 1.91966 21.54499 -0.003691 0.034310 0.005537 5.42458 1.05329 19.96426 0.017064 -0.005995 0.052234 5.34598 6.86995 21.54499 -0.003691 0.034310 0.005537 2.64707 5.49132 23.61003 0.013777 -0.005101 -0.016483 2.43781 3.10282 18.87500 -0.060319 0.004930 -0.028450 6.25230 0.54103 23.61003 0.013777 -0.005101 -0.016483 6.04304 8.05312 18.87500 -0.060319 0.004930 -0.028450 0.24890 9.44944 23.76549 -0.028338 0.021797 -0.029749 0.43622 7.86950 18.95509 0.054341 -0.030100 -0.038414 3.85413 4.49914 23.76549 -0.028338 0.021797 -0.029749 4.04145 2.91921 18.95509 0.054341 -0.030100 -0.038414 ----------------------------------------------------------------------------------- total drift: 0.001758 -0.000140 0.000262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5854796717 eV energy without entropy= -504.5709132196 energy(sigma->0) = -504.57819645 d Force = 0.3173343E-03[ 0.361E-05, 0.631E-03] d Energy = 0.3207933E-03-0.346E-05 d Force =-0.1001410E+02[-0.100E+02,-0.100E+02] d Ewald =-0.1001409E+02-0.100E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1513912E-02 (-0.1027035E+00) number of electron 320.0000008 magnetization augmentation part 24.2844645 magnetization free energy = -0.499358355157E+03 energy without entropy= -0.499344244162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2119857E-02 (-0.2149996E-02) number of electron 320.0000008 magnetization augmentation part 24.2763317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7580 0.7580 free energy = -0.499360475014E+03 energy without entropy= -0.499344123214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5921576E-03 (-0.9045917E-04) number of electron 320.0000008 magnetization augmentation part 24.2969323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6082 0.9640 0.2524 free energy = -0.499361067172E+03 energy without entropy= -0.499351271990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8433502E-03 (-0.4250368E-04) number of electron 320.0000008 magnetization augmentation part 24.2819094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 2.1336 0.9610 0.2231 free energy = -0.499360223822E+03 energy without entropy= -0.499345262374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1724307E-05 (-0.3784144E-04) number of electron 320.0000008 magnetization augmentation part 24.2832179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0081 2.2044 0.2238 0.9222 0.6819 free energy = -0.499360225546E+03 energy without entropy= -0.499345576110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1440197E-04 (-0.4973451E-04) number of electron 320.0000008 magnetization augmentation part 24.2832852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 2.2609 1.0122 1.0122 0.2215 0.2372 free energy = -0.499360239948E+03 energy without entropy= -0.499345646299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2152015E-04 (-0.1565648E-04) number of electron 320.0000008 magnetization augmentation part 24.2835797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0083 2.4308 1.1834 1.1834 0.7997 0.2223 0.2301 free energy = -0.499360218428E+03 energy without entropy= -0.499345719592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2273227E-06 (-0.6133384E-06) number of electron 320.0000008 magnetization augmentation part 24.2835797 magnetization free energy = -0.499360218655E+03 energy without entropy= -0.499345729261E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5325 2 -41.5325 3 -44.5375 4 -44.5375 5 -99.8470 6 -96.0078 7 -99.8470 8 -96.0077 9 -79.6204 10 -75.7050 11 -79.6203 12 -75.7049 13 -79.8321 14 -75.3060 15 -79.8321 16 -75.3061 17 -79.1895 18 -76.1476 19 -79.1895 20 -76.1474 21 -79.5367 22 -75.9447 23 -79.5367 24 -75.9449 25 -78.3561 26 -77.0517 27 -78.3561 28 -77.0517 29 -78.6350 30 -76.5285 31 -78.6350 32 -76.5285 33 -77.5002 34 -77.3645 35 -77.5002 36 -77.3645 37 -80.5735 38 -80.5980 39 -80.5735 40 -80.5980 41 -80.4498 42 -80.8410 43 -80.4498 44 -80.8410 45 -81.7138 46 -79.8189 47 -81.7138 48 -79.8189 49 -42.2840 50 -39.5351 51 -42.2840 52 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0.853E+01 -.633E+01 0.232E+01 0.377E+01 0.210E-04 0.988E-04 0.343E-03 ----------------------------------------------------------------------------------------------- 0.189E+02 0.513E+02 0.971E+02 -.412E-12 -.387E-12 -.204E-12 -.189E+02 -.514E+02 -.971E+02 0.324E-02 0.100E-01 0.664E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08225 9.79123 15.12140 0.001994 0.014121 -0.016969 3.47702 4.84094 15.12140 0.001994 0.014121 -0.016969 6.88847 9.11387 21.19007 0.029681 0.031227 0.033664 3.28324 4.16358 21.19007 0.029681 0.031227 0.033664 3.16145 8.13887 18.87199 0.019785 -0.028974 0.084448 3.84653 1.63633 12.59612 0.000171 -0.018608 -0.008921 6.76669 3.18858 18.87199 0.019785 -0.028974 0.084448 0.24130 6.58663 12.59612 0.000171 -0.018608 -0.008921 0.80445 2.38129 18.70433 -0.039114 -0.003123 0.017649 6.39433 7.59806 12.38390 -0.009426 -0.002580 0.000956 4.40968 7.33158 18.70433 -0.039114 -0.003123 0.017649 2.78910 2.64777 12.38390 -0.009426 -0.002580 0.000956 3.22540 8.77709 20.28841 -0.034169 -0.001813 -0.023838 3.85328 0.56193 11.63452 0.004889 0.002864 0.014621 6.83064 3.82679 20.28841 -0.034169 -0.001813 -0.023838 0.24805 5.51223 11.63452 0.004889 0.002864 0.014621 3.06205 9.19481 17.89170 -0.020157 0.019630 -0.005455 3.61651 1.02167 14.02674 -0.001780 0.002427 0.001904 6.66728 4.24452 17.89170 -0.020157 0.019630 -0.005455 0.01128 5.97197 14.02674 -0.001780 0.002427 0.001904 1.99825 7.20937 18.87858 0.034701 0.025155 -0.010175 5.18488 2.33752 12.69263 0.003961 0.005548 -0.000094 5.60348 2.25908 18.87858 0.034701 0.025155 -0.010175 1.57965 7.28781 12.69263 0.003961 0.005548 -0.000094 1.28683 0.75968 16.40229 0.012658 0.001837 0.007590 5.38559 8.90361 14.31879 -0.009596 -0.024808 -0.024826 4.89206 5.70997 16.40229 0.012658 0.001837 0.007590 1.78036 3.95331 14.31879 -0.009596 -0.024808 -0.024826 2.08329 4.99093 16.83029 -0.012990 -0.002869 0.008939 4.85763 4.76647 13.71377 0.014041 -0.007574 0.004321 5.68853 0.04063 16.83029 -0.012990 -0.002869 0.008939 1.25240 9.71676 13.71377 0.014041 -0.007574 0.004321 0.53900 7.81745 15.82771 0.011005 -0.010864 -0.008815 6.62278 1.92768 14.72660 0.003812 0.007387 0.015632 4.14424 2.86716 15.82771 0.011005 -0.010864 -0.008815 3.01755 6.87798 14.72660 0.003812 0.007387 0.015632 1.16251 0.61089 20.57615 0.011285 0.016864 -0.003204 1.29298 7.94966 21.92995 -0.033479 0.044467 0.029612 4.76775 5.56119 20.57615 0.011285 0.016864 -0.003204 4.89822 2.99936 21.92995 -0.033479 0.044467 0.029612 1.67238 5.40915 20.77095 0.000945 0.009954 -0.011627 2.00341 2.72777 22.08245 -0.041513 -0.017030 -0.009078 5.27761 0.45886 20.77095 0.000945 0.009954 -0.011627 5.60864 7.67806 22.08245 -0.041513 -0.017030 -0.009078 3.39634 5.08764 23.13727 0.016779 -0.015074 0.024574 3.23422 3.21744 19.44289 0.006834 0.006841 0.022123 7.00158 0.13735 23.13727 0.016779 -0.015074 0.024574 6.83945 8.16774 19.44289 0.006834 0.006841 0.022123 1.00314 1.38397 17.09612 0.008833 0.002090 0.010787 5.70655 8.38342 13.48283 0.003228 0.007942 0.002621 4.60838 6.33426 17.09612 0.008833 0.002090 0.010787 2.10131 3.43312 13.48283 0.003228 0.007942 0.002621 1.95379 0.18066 16.82425 -0.014188 -0.000444 -0.005749 4.70739 9.59334 14.04483 0.004744 0.005633 0.005783 5.55903 5.13096 16.82425 -0.014188 -0.000444 -0.005749 1.10216 4.64304 14.04483 0.004744 0.005633 0.005783 1.38224 4.43734 16.43107 -0.008762 0.005408 0.003533 5.73649 5.23738 13.80601 -0.029920 -0.027068 -0.003430 4.98748 9.38763 16.43107 -0.008762 0.005408 0.003533 2.13125 0.28709 13.80601 -0.029920 -0.027068 -0.003430 1.68500 5.88401 16.87051 -0.011305 0.014265 -0.024262 4.98788 3.97495 13.12183 0.004326 -0.003184 0.005088 5.29024 0.93371 16.87051 -0.011305 0.014265 -0.024262 1.38264 8.92524 13.12183 0.004326 -0.003184 0.005088 1.49075 7.78829 15.55850 -0.015102 0.006303 0.007479 6.06266 2.04242 13.84617 -0.000979 -0.010090 -0.010946 5.09598 2.83799 15.55850 -0.015102 0.006303 0.007479 2.45742 6.99271 13.84617 -0.000979 -0.010090 -0.010946 0.16909 7.11216 15.18119 0.012905 -0.006853 -0.003511 0.23476 2.44228 14.56777 -0.002405 -0.001366 -0.001652 3.77432 2.16186 15.18119 0.012905 -0.006853 -0.003511 3.84000 7.39258 14.56777 -0.002405 -0.001366 -0.001652 0.97601 1.20923 19.77394 0.006728 0.003448 0.004216 1.18381 6.99419 21.70511 0.023241 -0.062824 -0.031266 4.58125 6.15952 19.77394 0.006728 0.003448 0.004216 4.78905 2.04390 21.70511 0.023241 -0.062824 -0.031266 1.97840 0.08389 20.33873 0.019935 -0.009396 0.005356 2.09863 8.20388 21.38715 0.022307 0.002726 -0.023158 5.58364 5.03418 20.33873 0.019935 -0.009396 0.005356 5.70387 3.25359 21.38715 0.022307 0.002726 -0.023158 0.87274 4.83265 20.54515 0.017347 0.000596 -0.026230 1.15883 3.05564 22.43611 0.007171 -0.012457 -0.018094 4.47798 9.78294 20.54515 0.017347 0.000596 -0.026230 4.76407 8.00593 22.43611 0.007171 -0.012457 -0.018094 1.82042 6.00411 19.96398 0.022863 -0.001994 0.047343 1.74280 1.92039 21.54466 -0.006544 0.028418 0.001777 5.42566 1.05382 19.96398 0.022863 -0.001994 0.047343 5.34803 6.87068 21.54466 -0.006544 0.028418 0.001777 2.64814 5.49306 23.60972 0.014777 -0.006230 -0.018700 2.43851 3.10131 18.87543 -0.055277 0.008243 -0.021152 6.25337 0.54276 23.60972 0.014777 -0.006230 -0.018700 6.04375 8.05160 18.87543 -0.055277 0.008243 -0.021152 0.24551 9.44606 23.76554 -0.025502 0.021415 -0.027257 0.43764 7.86917 18.95441 0.031264 -0.019588 -0.021605 3.85075 4.49577 23.76554 -0.025502 0.021415 -0.027257 4.04287 2.91888 18.95441 0.031264 -0.019588 -0.021605 ----------------------------------------------------------------------------------- total drift: 0.001590 -0.000081 0.000044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5872146807 eV energy without entropy= -504.5727252862 energy(sigma->0) = -504.57996998 d Force = 0.1732471E-02[ 0.144E-02, 0.202E-02] d Energy = 0.1735009E-02-0.254E-05 d Force =-0.1180980E+02[-0.118E+02,-0.118E+02] d Ewald =-0.1180980E+02 0.784E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001735 1 .order -0.001732 -0.002021 -0.001444 (g-gl).g = 0.880E-02 g.g = 0.916E-02 gl.gl = 0.639E-02 g(Force) = 0.916E-02 g(Stress)= 0.000E+00 ortho = 0.143E-04 gamma = 1.37711 trial = 0.22017 opt step = 0.77177 (harmonic = 0.77177) maximal distance =0.00954213 next E = -504.589021 (d E = -0.00354) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1307346E-01 (-0.6437792E+00) number of electron 320.0000004 magnetization augmentation part 24.2873437 magnetization free energy = -0.499347144966E+03 energy without entropy= -0.499333747136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1310717E-01 (-0.1335742E-01) number of electron 320.0000004 magnetization augmentation part 24.2678788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7633 0.7633 free energy = -0.499360252140E+03 energy without entropy= -0.499341728662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3041168E-02 (-0.5556671E-03) number of electron 320.0000004 magnetization augmentation part 24.3115814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6355 0.9743 0.2967 free energy = -0.499363293308E+03 energy without entropy= -0.499359247611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4645910E-02 (-0.2553780E-03) number of electron 320.0000004 magnetization augmentation part 24.2846035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1316 2.1664 0.9517 0.2766 free energy = -0.499358647397E+03 energy without entropy= -0.499344241241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2145095E-03 (-0.2210394E-03) number of electron 320.0000004 magnetization augmentation part 24.2779903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 2.2201 0.8842 0.8842 0.2855 free energy = -0.499358861907E+03 energy without entropy= -0.499342382404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1064220E-03 (-0.2011073E-03) number of electron 320.0000004 magnetization augmentation part 24.2866584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9527 2.2518 0.9892 0.9892 0.2753 0.2581 free energy = -0.499358755485E+03 energy without entropy= -0.499344842304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7048130E-04 (-0.6645336E-04) number of electron 320.0000004 magnetization augmentation part 24.2882247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 2.4357 1.1952 1.1952 0.7776 0.2856 0.2420 free energy = -0.499358685004E+03 energy without entropy= -0.499345276818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2466198E-04 (-0.4625941E-05) number of electron 320.0000004 magnetization augmentation part 24.2836330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 2.4632 1.3311 1.3311 0.8380 0.8032 0.2870 0.2424 free energy = -0.499358660342E+03 energy without entropy= -0.499343762797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8172421E-05 (-0.1307463E-05) number of electron 320.0000004 magnetization augmentation part 24.2836330 magnetization free energy = -0.499358652169E+03 energy without entropy= -0.499344515911E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5380 2 -41.5380 3 -44.5254 4 -44.5254 5 -99.8400 6 -96.0076 7 -99.8400 8 -96.0078 9 -79.6155 10 -75.6955 11 -79.6155 12 -75.6953 13 -79.8391 14 -75.3075 15 -79.8391 16 -75.3078 17 -79.1722 18 -76.1482 19 -79.1722 20 -76.1481 21 -79.5288 22 -75.9524 23 -79.5288 24 -75.9525 25 -78.3537 26 -77.0613 27 -78.3537 28 -77.0613 29 -78.6205 30 -76.5356 31 -78.6205 32 -76.5357 33 -77.5057 34 -77.3700 35 -77.5058 36 -77.3699 37 -80.5693 38 -80.6013 39 -80.5693 40 -80.6013 41 -80.4472 42 -80.8446 43 -80.4472 44 -80.8446 45 -81.7114 46 -79.8043 47 -81.7114 48 -79.8043 49 -42.2808 50 -39.5574 51 -42.2808 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0.860E+01 -.628E+01 0.232E+01 0.375E+01 -.301E-04 0.124E-03 0.493E-02 ----------------------------------------------------------------------------------------------- 0.199E+02 0.519E+02 0.973E+02 -.284E-13 0.174E-12 0.551E-11 -.198E+02 -.519E+02 -.985E+02 -.444E-02 0.253E-01 0.119E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08095 9.79082 15.12149 -0.009169 0.022040 -0.003733 3.47572 4.84052 15.12149 -0.009169 0.022040 -0.003733 6.89249 9.11401 21.19052 0.013969 0.046944 0.013158 3.28726 4.16371 21.19052 0.013969 0.046944 0.013158 3.16392 8.14068 18.87446 0.023682 0.019122 -0.010264 3.84523 1.63391 12.59766 -0.071484 0.008326 -0.002871 6.76915 3.19038 18.87446 0.023682 0.019122 -0.010264 0.23999 6.58421 12.59766 -0.071484 0.008326 -0.002871 0.80709 2.38395 18.70695 -0.014392 -0.011757 0.010994 6.39026 7.59325 12.38304 0.023646 -0.025078 0.000017 4.41233 7.33424 18.70695 -0.014392 -0.011757 0.010994 2.78503 2.64295 12.38304 0.023646 -0.025078 0.000017 3.22641 8.77672 20.28997 -0.015584 0.039663 0.027898 3.85241 0.55731 11.63944 0.012975 -0.022023 -0.006371 6.83164 3.82642 20.28997 -0.015584 0.039663 0.027898 0.24717 5.50760 11.63944 0.012975 -0.022023 -0.006371 3.06434 9.19805 17.89394 -0.015718 -0.022433 0.041606 3.61471 1.02177 14.02970 0.010958 0.003231 0.013160 6.66957 4.24775 17.89394 -0.015718 -0.022433 0.041606 0.00948 5.97206 14.02970 0.010958 0.003231 0.013160 2.00284 7.21101 18.87894 -0.019337 -0.006263 -0.010404 5.18150 2.33661 12.69290 0.025702 0.023922 -0.002680 5.60807 2.26071 18.87894 -0.019337 -0.006263 -0.010404 1.57626 7.28691 12.69290 0.025702 0.023922 -0.002680 1.28226 0.75824 16.40685 0.021603 -0.008961 0.006661 5.38716 8.90107 14.31557 -0.038887 0.011842 0.051853 4.88749 5.70854 16.40685 0.021603 -0.008961 0.006661 1.78192 3.95078 14.31557 -0.038887 0.011842 0.051853 2.07546 4.99771 16.82603 -0.007428 -0.021213 -0.010955 4.85910 4.76430 13.71894 0.004504 -0.046324 -0.021243 5.68070 0.04741 16.82603 -0.007428 -0.021213 -0.010955 1.25386 9.71460 13.71894 0.004504 -0.046324 -0.021243 0.53808 7.81588 15.83122 -0.006256 -0.026950 -0.029364 6.62252 1.92841 14.72410 0.013554 -0.011676 0.054127 4.14331 2.86558 15.83122 -0.006256 -0.026950 -0.029364 3.01728 6.87871 14.72410 0.013554 -0.011676 0.054127 1.16361 0.61192 20.57693 0.053979 0.001332 -0.013996 1.29414 7.95383 21.92809 -0.026053 -0.017185 0.034269 4.76885 5.56222 20.57693 0.053979 0.001332 -0.013996 4.89938 3.00353 21.92809 -0.026053 -0.017185 0.034269 1.67672 5.40995 20.76953 -0.035735 -0.002509 -0.005033 2.00656 2.73000 22.08102 -0.059433 -0.004218 0.009518 5.28195 0.45965 20.76953 -0.035735 -0.002509 -0.005033 5.61180 7.68030 22.08102 -0.059433 -0.004218 0.009518 3.39731 5.08688 23.13797 0.010968 -0.013298 0.032749 3.23724 3.22017 19.44194 0.053493 -0.029287 -0.037447 7.00254 0.13658 23.13797 0.010968 -0.013298 0.032749 6.84247 8.17047 19.44194 0.053493 -0.029287 -0.037447 0.99823 1.37980 17.10294 0.007255 0.004509 0.010805 5.70457 8.38027 13.48165 0.027478 -0.018746 -0.054984 4.60346 6.33010 17.10294 0.007255 0.004509 0.010805 2.09934 3.42998 13.48165 0.027478 -0.018746 -0.054984 1.95108 0.17911 16.82636 -0.020075 0.006677 -0.008279 4.70658 9.58902 14.04486 0.005825 0.012801 -0.003442 5.55631 5.12941 16.82636 -0.020075 0.006677 -0.008279 1.10135 4.63873 14.04486 0.005825 0.012801 -0.003442 1.38083 4.43457 16.42856 -0.006004 0.010668 0.013055 5.73731 5.23559 13.81102 -0.011246 -0.014492 -0.004072 4.98607 9.38486 16.42856 -0.006004 0.010668 0.013055 2.13208 0.28529 13.81102 -0.011246 -0.014492 -0.004072 1.67081 5.88848 16.85053 -0.014010 0.025004 -0.018126 4.98892 3.97298 13.12530 -0.001902 0.018819 0.020710 5.27605 0.93818 16.85053 -0.014010 0.025004 -0.018126 1.38368 8.92328 13.12530 -0.001902 0.018819 0.020710 1.48895 7.79058 15.55950 -0.006639 0.006733 0.006546 6.06197 2.04264 13.84622 -0.009973 -0.007074 -0.036080 5.09418 2.84028 15.55950 -0.006639 0.006733 0.006546 2.45674 6.99294 13.84622 -0.009973 -0.007074 -0.036080 0.16821 7.11139 15.18172 0.021877 0.004610 0.012005 0.23503 2.44134 14.56490 0.007471 0.005512 -0.005190 3.77345 2.16109 15.18172 0.021877 0.004610 0.012005 3.84027 7.39164 14.56490 0.007471 0.005512 -0.005190 0.97818 1.20953 19.77386 0.004669 0.004013 0.009745 1.18486 6.99672 21.70554 0.037892 -0.012557 -0.028488 4.58341 6.15983 19.77386 0.004669 0.004013 0.009745 4.79010 2.04642 21.70554 0.037892 -0.012557 -0.028488 1.98082 0.08459 20.34089 -0.012853 0.010600 0.008354 2.10187 8.20756 21.38722 0.008250 -0.010097 -0.023367 5.58605 5.03488 20.34089 -0.012853 0.010600 0.008354 5.70710 3.25727 21.38722 0.008250 -0.010097 -0.023367 0.87559 4.83549 20.54312 0.035155 0.002126 -0.011902 1.15953 3.05957 22.42820 0.023221 -0.016541 -0.024509 4.48083 9.78579 20.54312 0.035155 0.002126 -0.011902 4.76476 8.00987 22.42820 0.023221 -0.016541 -0.024509 1.82313 6.00544 19.96328 0.037325 0.008147 0.035047 1.74796 1.92222 21.54381 -0.013769 0.014055 -0.007343 5.42836 1.05515 19.96328 0.037325 0.008147 0.035047 5.35319 6.87252 21.54381 -0.013769 0.014055 -0.007343 2.65081 5.49741 23.60895 0.019395 -0.010359 -0.025125 2.44026 3.09751 18.87651 -0.041660 0.017021 -0.002281 6.25605 0.54711 23.60895 0.019395 -0.010359 -0.025125 6.04550 8.04780 18.87651 -0.041660 0.017021 -0.002281 0.23703 9.43762 23.76567 -0.021342 0.024415 -0.024842 0.44119 7.86835 18.95269 -0.025897 0.006908 0.020113 3.84226 4.48732 23.76567 -0.021342 0.024415 -0.024842 4.04643 2.91805 18.95269 -0.025897 0.006908 0.020113 ----------------------------------------------------------------------------------- total drift: -0.001568 -0.002301 -0.002653 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5890439161 eV energy without entropy= -504.5749076574 energy(sigma->0) = -504.58197579 d Force = 0.1765335E-02[-0.876E-04, 0.362E-02] d Energy = 0.1829235E-02-0.639E-04 d Force =-0.2945048E+02[-0.294E+02,-0.295E+02] d Ewald =-0.2945045E+02-0.294E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2284500E-02 (-0.1356192E+00) number of electron 320.0000002 magnetization augmentation part 24.2893571 magnetization free energy = -0.499356375841E+03 energy without entropy= -0.499342749545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2863378E-02 (-0.2888777E-02) number of electron 320.0000002 magnetization augmentation part 24.2785396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7314 0.7314 free energy = -0.499359239219E+03 energy without entropy= -0.499342634202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7954623E-03 (-0.1402063E-03) number of electron 320.0000002 magnetization augmentation part 24.3033230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6136 0.9725 0.2546 free energy = -0.499360034682E+03 energy without entropy= -0.499351467195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1201260E-02 (-0.6250004E-04) number of electron 320.0000002 magnetization augmentation part 24.2865706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0378 1.8793 1.0017 0.2325 free energy = -0.499358833422E+03 energy without entropy= -0.499344275534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7831113E-07 (-0.3806579E-04) number of electron 320.0000002 magnetization augmentation part 24.2872112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 2.1849 0.9747 0.9747 0.2334 free energy = -0.499358833343E+03 energy without entropy= -0.499344365088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1823729E-04 (-0.3162009E-04) number of electron 320.0000002 magnetization augmentation part 24.2877618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9657 2.2662 1.0200 1.0200 0.2329 0.2891 free energy = -0.499358851581E+03 energy without entropy= -0.499344612200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1833037E-04 (-0.2489241E-04) number of electron 320.0000002 magnetization augmentation part 24.2879453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0097 2.4135 1.1798 1.1798 0.8149 0.2319 0.2381 free energy = -0.499358833250E+03 energy without entropy= -0.499344655314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.7685812E-06 (-0.1299715E-05) number of electron 320.0000002 magnetization augmentation part 24.2879453 magnetization free energy = -0.499358832482E+03 energy without entropy= -0.499344668436E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5381 2 -41.5381 3 -44.5253 4 -44.5253 5 -99.8359 6 -96.0058 7 -99.8359 8 -96.0055 9 -79.6178 10 -75.7024 11 -79.6178 12 -75.7023 13 -79.8391 14 -75.3039 15 -79.8391 16 -75.3040 17 -79.1695 18 -76.1449 19 -79.1695 20 -76.1448 21 -79.5162 22 -75.9435 23 -79.5162 24 -75.9436 25 -78.3529 26 -77.0596 27 -78.3529 28 -77.0596 29 -78.6104 30 -76.5381 31 -78.6104 32 -76.5381 33 -77.5063 34 -77.3645 35 -77.5063 36 -77.3645 37 -80.5700 38 -80.6016 39 -80.5700 40 -80.6016 41 -80.4498 42 -80.8481 43 -80.4498 44 -80.8481 45 -81.7162 46 -79.7964 47 -81.7162 48 -79.7964 49 -42.2767 50 -39.5496 51 -42.2767 52 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0.852E+01 -.629E+01 0.234E+01 0.376E+01 -.373E-04 0.132E-03 0.114E-02 ----------------------------------------------------------------------------------------------- 0.199E+02 0.526E+02 0.986E+02 -.121E-12 -.554E-12 0.253E-11 -.199E+02 -.526E+02 -.988E+02 -.100E-02 0.118E-02 0.222E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08020 9.79098 15.12147 -0.014276 0.023790 0.000805 3.47496 4.84068 15.12147 -0.014276 0.023790 0.000805 6.89458 9.11482 21.19094 0.006039 0.043997 -0.002315 3.28935 4.16452 21.19094 0.006039 0.043997 -0.002315 3.16544 8.14183 18.87545 -0.020658 -0.004052 -0.005434 3.84348 1.63292 12.59833 -0.000787 -0.021252 0.010585 6.77067 3.19153 18.87545 -0.020658 -0.004052 -0.005434 0.23825 6.58322 12.59833 -0.000787 -0.021252 0.010585 0.80809 2.38500 18.70834 0.010926 -0.014695 0.007948 6.38875 7.59061 12.38264 -0.011545 0.006657 -0.006825 4.41333 7.33529 18.70834 0.010926 -0.014695 0.007948 2.78351 2.64031 12.38264 -0.011545 0.006657 -0.006825 3.22663 8.77718 20.29114 -0.004337 0.044285 0.038147 3.85221 0.55480 11.64163 0.009517 -0.017888 -0.005918 6.83186 3.82688 20.29114 -0.004337 0.044285 0.038147 0.24697 5.50510 11.64163 0.009517 -0.017888 -0.005918 3.06515 9.19920 17.89565 -0.010402 -0.005933 0.028925 3.61405 1.02186 14.03128 0.006576 0.005879 0.007757 6.67038 4.24890 17.89565 -0.010402 -0.005933 0.028925 0.00881 5.97216 14.03128 0.006576 0.005879 0.007757 2.00467 7.21167 18.87894 -0.013895 -0.004825 -0.005997 5.18033 2.33657 12.69298 0.000683 0.011620 -0.003060 5.60990 2.26137 18.87894 -0.013895 -0.004825 -0.005997 1.57509 7.28687 12.69298 0.000683 0.011620 -0.003060 1.28047 0.75743 16.40907 0.000134 0.010652 0.003207 5.38727 8.90008 14.31489 -0.024601 -0.009567 0.035118 4.88571 5.70772 16.40907 0.000134 0.010652 0.003207 1.78203 3.94979 14.31489 -0.024601 -0.009567 0.035118 2.07170 5.00052 16.82387 -0.008036 0.017312 -0.008555 4.85985 4.76256 13.72101 -0.006753 -0.019029 0.001489 5.67693 0.05022 16.82387 -0.008036 0.017312 -0.008555 1.25462 9.71285 13.72101 -0.006753 -0.019029 0.001489 0.53755 7.81472 15.83239 -0.011034 -0.013250 -0.017097 6.62261 1.92856 14.72380 0.011088 -0.010496 0.040042 4.14278 2.86442 15.83239 -0.011034 -0.013250 -0.017097 3.01737 6.87886 14.72380 0.011088 -0.010496 0.040042 1.16499 0.61242 20.57707 0.033917 0.013063 -0.003404 1.29427 7.95550 21.92777 0.008350 -0.039564 0.015513 4.77022 5.56272 20.57707 0.033917 0.013063 -0.003404 4.89950 3.00520 21.92777 0.008350 -0.039564 0.015513 1.67817 5.41028 20.76880 -0.017449 0.003170 0.016402 2.00709 2.73098 22.08051 -0.000431 -0.008364 -0.002629 5.28340 0.45998 20.76880 -0.017449 0.003170 0.016402 5.61232 7.68127 22.08051 -0.000431 -0.008364 -0.002629 3.39794 5.08631 23.13882 0.001802 0.010356 -0.013352 3.23950 3.22098 19.44090 -0.014400 -0.020758 -0.035543 7.00317 0.13601 23.13882 0.001802 0.010356 -0.013352 6.84473 8.17127 19.44090 -0.014400 -0.020758 -0.035543 0.99605 1.37793 17.10629 0.010305 -0.002938 0.000842 5.70409 8.37851 13.48023 0.022389 -0.005549 -0.036340 4.60129 6.32823 17.10629 0.010305 -0.002938 0.000842 2.09886 3.42821 13.48023 0.022389 -0.005549 -0.036340 1.94949 0.17850 16.82721 -0.002187 -0.006793 0.002719 4.70630 9.58722 14.04482 0.000024 0.021690 -0.008133 5.55473 5.12879 16.82721 -0.002187 -0.006793 0.002719 1.10107 4.63693 14.04482 0.000024 0.021690 -0.008133 1.38008 4.43345 16.42759 -0.017523 0.001288 0.007436 5.73752 5.23452 13.81328 -0.003729 -0.011600 -0.004734 4.98531 9.38374 16.42759 -0.017523 0.001288 0.007436 2.13228 0.28423 13.81328 -0.003729 -0.011600 -0.004734 1.66399 5.89095 16.84095 0.000589 -0.003340 -0.015724 4.98937 3.97237 13.12725 0.003175 -0.010384 -0.001455 5.26923 0.94066 16.84095 0.000589 -0.003340 -0.015724 1.38413 8.92266 13.12725 0.003175 -0.010384 -0.001455 1.48801 7.79175 15.56007 0.003864 0.005053 0.002133 6.06149 2.04263 13.84566 -0.009196 -0.008372 -0.028834 5.09324 2.84146 15.56007 0.003864 0.005053 0.002133 2.45626 6.99293 13.84566 -0.009196 -0.008372 -0.028834 0.16815 7.11111 15.18216 0.016950 -0.006120 0.003210 0.23527 2.44099 14.56349 0.006001 0.004511 -0.002129 3.77339 2.16081 15.18216 0.016950 -0.006120 0.003210 3.84051 7.39129 14.56349 0.006001 0.004511 -0.002129 0.97926 1.20974 19.77398 0.006231 0.004363 0.008852 1.18596 6.99770 21.70529 0.037512 0.010063 -0.023942 4.58450 6.16003 19.77398 0.006231 0.004363 0.008852 4.79119 2.04740 21.70529 0.037512 0.010063 -0.023942 1.98174 0.08508 20.34202 0.004988 0.000866 -0.001427 2.10350 8.20911 21.38689 -0.020839 -0.017202 -0.006945 5.58697 5.03538 20.34202 0.004988 0.000866 -0.001427 5.70874 3.25882 21.38689 -0.020839 -0.017202 -0.006945 0.87748 4.83685 20.54198 0.016571 -0.011450 -0.012647 1.16022 3.06114 22.42413 -0.029488 0.003787 -0.004010 4.48272 9.78714 20.54198 0.016571 -0.011450 -0.012647 4.76546 8.01143 22.42413 -0.029488 0.003787 -0.004010 1.82498 6.00619 19.96352 0.040505 0.019666 0.016692 1.75014 1.92330 21.54330 -0.019547 0.000363 -0.015020 5.43021 1.05590 19.96352 0.040505 0.019666 0.016692 5.35537 6.87360 21.54330 -0.019547 0.000363 -0.015020 2.65237 5.49927 23.60819 0.002722 -0.001906 -0.014242 2.44042 3.09601 18.87697 -0.001849 0.022394 0.022463 6.25760 0.54897 23.60819 0.002722 -0.001906 -0.014242 6.04565 8.04631 18.87697 -0.001849 0.022394 0.022463 0.23274 9.43407 23.76534 0.004408 -0.007827 0.012916 0.44243 7.86807 18.95221 -0.002306 -0.001672 0.002515 3.83797 4.48378 23.76534 0.004408 -0.007827 0.012916 4.04767 2.91778 18.95221 -0.002306 -0.001672 0.002515 ----------------------------------------------------------------------------------- total drift: -0.001387 -0.000528 -0.001459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5906779736 eV energy without entropy= -504.5765139281 energy(sigma->0) = -504.58359595 d Force = 0.1612519E-02[ 0.904E-03, 0.232E-02] d Energy = 0.1634057E-02-0.215E-04 d Force =-0.1300857E+02[-0.130E+02,-0.130E+02] d Ewald =-0.1300856E+02-0.255E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001634 1 .order -0.001613 -0.002321 -0.000904 (g-gl).g = 0.711E-02 g.g = 0.715E-02 gl.gl = 0.916E-02 g(Force) = 0.715E-02 g(Stress)= 0.000E+00 ortho =-0.159E-03 gamma = 0.77660 trial = 0.33049 opt step = 0.54118 (harmonic = 0.54118) maximal distance =0.00547847 next E = -504.590945 (d E = -0.00190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1622179E-02 (-0.5507690E-01) number of electron 320.0000001 magnetization augmentation part 24.2906998 magnetization free energy = -0.499357211072E+03 energy without entropy= -0.499343563017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1206763E-02 (-0.1179059E-02) number of electron 320.0000001 magnetization augmentation part 24.2825011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 0.6791 free energy = -0.499358417835E+03 energy without entropy= -0.499342461782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3116226E-03 (-0.6291824E-04) number of electron 320.0000001 magnetization augmentation part 24.3000195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6028 0.9685 0.2371 free energy = -0.499358729457E+03 energy without entropy= -0.499348328627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5187421E-03 (-0.2642843E-04) number of electron 320.0000001 magnetization augmentation part 24.2886275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0331 1.8745 1.0039 0.2207 free energy = -0.499358210715E+03 energy without entropy= -0.499343883002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1261349E-05 (-0.1747425E-04) number of electron 320.0000001 magnetization augmentation part 24.2892146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0394 2.1233 0.9066 0.9066 0.2212 free energy = -0.499358211976E+03 energy without entropy= -0.499343981672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1481356E-04 (-0.2904826E-04) number of electron 320.0000001 magnetization augmentation part 24.2893147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 2.2643 1.0215 1.0215 0.2205 0.2513 free energy = -0.499358226790E+03 energy without entropy= -0.499344068811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1643506E-04 (-0.1451865E-04) number of electron 320.0000001 magnetization augmentation part 24.2895152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0115 2.4212 1.1827 1.1827 0.8244 0.2206 0.2376 free energy = -0.499358210355E+03 energy without entropy= -0.499344120740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1600602E-06 (-0.3988780E-06) number of electron 320.0000001 magnetization augmentation part 24.2895152 magnetization free energy = -0.499358210515E+03 energy without entropy= -0.499344133506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5381 2 -41.5381 3 -44.5250 4 -44.5250 5 -99.8332 6 -96.0049 7 -99.8332 8 -96.0048 9 -79.6190 10 -75.7074 11 -79.6190 12 -75.7073 13 -79.8388 14 -75.3017 15 -79.8388 16 -75.3019 17 -79.1676 18 -76.1429 19 -79.1676 20 -76.1428 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289278 Edisp (eV): -5.23276 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 78828.16430 78965.11095-85513.40090 -295.93385 558.51411 103.78403 Hartree 83622.31168 83856.80941-77916.41857 -113.42519 262.59208 84.79951 E(xc) -1470.01257 -1470.47126 -1472.94907 -0.97083 1.58365 0.16765 Local ************************159087.49644 362.25611 -748.38308 -191.14554 n-local -844.01515 -837.88335 -853.12646 -2.09490 2.02442 0.62234 augment 206.33366 211.09416 218.60107 3.01781 -4.80247 0.28775 Kinetic 6056.92094 6111.82271 6240.08042 47.07057 -71.03583 1.76014 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69258 -6.75540 -5.85153 0.04154 0.14252 -0.06794 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0.520E-03 -.398E+02 0.473E+02 -.238E+03 0.438E+02 -.526E+02 0.244E+03 -.397E+01 0.528E+01 -.522E+01 -.995E-04 0.107E-03 0.129E-05 -.322E+02 0.187E+02 -.123E+02 0.385E+02 -.211E+02 0.846E+01 -.630E+01 0.235E+01 0.376E+01 -.303E-04 0.886E-04 0.647E-03 -.398E+02 0.473E+02 -.238E+03 0.438E+02 -.526E+02 0.244E+03 -.397E+01 0.528E+01 -.522E+01 -.995E-04 0.107E-03 0.125E-05 -.322E+02 0.187E+02 -.123E+02 0.385E+02 -.211E+02 0.846E+01 -.630E+01 0.235E+01 0.376E+01 -.299E-04 0.899E-04 0.649E-03 ----------------------------------------------------------------------------------------------- 0.200E+02 0.530E+02 0.989E+02 0.199E-12 0.576E-12 0.874E-12 -.200E+02 -.530E+02 -.990E+02 -.558E-03 0.122E-03 0.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.07972 9.79108 15.12146 -0.017574 0.024979 0.003879 3.47448 4.84079 15.12146 -0.017574 0.024979 0.003879 6.89592 9.11533 21.19121 0.000977 0.042147 -0.012326 3.29068 4.16504 21.19121 0.000977 0.042147 -0.012326 3.16641 8.14256 18.87608 -0.048925 -0.018702 -0.002405 3.84237 1.63229 12.59875 0.044205 -0.040916 0.017856 6.77164 3.19226 18.87608 -0.048925 -0.018702 -0.002405 0.23713 6.58258 12.59875 0.044205 -0.040916 0.017856 0.80873 2.38566 18.70922 0.027066 -0.016673 0.005975 6.38778 7.58892 12.38239 -0.033531 0.026260 -0.010836 4.41396 7.33596 18.70922 0.027066 -0.016673 0.005975 2.78255 2.63863 12.38239 -0.033531 0.026260 -0.010836 3.22677 8.77747 20.29189 0.002792 0.047372 0.044538 3.85208 0.55321 11.64303 0.007208 -0.014011 -0.004075 6.83200 3.82718 20.29189 0.002792 0.047372 0.044538 0.24684 5.50350 11.64303 0.007208 -0.014011 -0.004075 3.06567 9.19993 17.89673 -0.007135 0.004379 0.020965 3.61363 1.02192 14.03229 0.003909 0.007694 0.003967 6.67090 4.24963 17.89673 -0.007135 0.004379 0.020965 0.00839 5.97222 14.03229 0.003909 0.007694 0.003967 2.00583 7.21209 18.87894 -0.010581 -0.003923 -0.003171 5.17958 2.33655 12.69303 -0.015315 0.003948 -0.003011 5.61107 2.26180 18.87894 -0.010581 -0.003923 -0.003171 1.57435 7.28684 12.69303 -0.015315 0.003948 -0.003011 1.27934 0.75691 16.41049 -0.013212 0.023008 0.000540 5.38734 8.89945 14.31446 -0.015871 -0.022587 0.024978 4.88457 5.70721 16.41049 -0.013212 0.023008 0.000540 1.78210 3.94916 14.31446 -0.015871 -0.022587 0.024978 2.06930 5.00231 16.82250 -0.009155 0.042445 -0.007340 4.86033 4.76144 13.72233 -0.014061 -0.001527 0.015693 5.67453 0.05202 16.82250 -0.009155 0.042445 -0.007340 1.25510 9.71174 13.72233 -0.014061 -0.001527 0.015693 0.53721 7.81397 15.83313 -0.013814 -0.004382 -0.009305 6.62266 1.92866 14.72360 0.009555 -0.009838 0.031487 4.14245 2.86368 15.83313 -0.013814 -0.004382 -0.009305 3.01743 6.87895 14.72360 0.009555 -0.009838 0.031487 1.16586 0.61274 20.57716 0.021355 0.020440 0.003155 1.29435 7.95656 21.92757 0.030208 -0.054454 0.003433 4.77110 5.56304 20.57716 0.021355 0.020440 0.003155 4.89958 3.00626 21.92757 0.030208 -0.054454 0.003433 1.67909 5.41049 20.76833 -0.006146 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0.003368 5.58756 5.03569 20.34275 0.016293 -0.005289 -0.007646 5.70978 3.25980 21.38667 -0.039358 -0.021694 0.003368 0.87868 4.83771 20.54126 0.004711 -0.020091 -0.013210 1.16066 3.06214 22.42153 -0.062658 0.016554 0.008435 4.48392 9.78801 20.54126 0.004711 -0.020091 -0.013210 4.76590 8.01243 22.42153 -0.062658 0.016554 0.008435 1.82616 6.00667 19.96367 0.042513 0.027014 0.005057 1.75153 1.92399 21.54298 -0.023226 -0.008241 -0.019887 5.43140 1.05637 19.96367 0.042513 0.027014 0.005057 5.35676 6.87428 21.54298 -0.023226 -0.008241 -0.019887 2.65336 5.50045 23.60770 -0.007028 0.003113 -0.007863 2.44051 3.09506 18.87727 0.023541 0.025950 0.038116 6.25860 0.55016 23.60770 -0.007028 0.003113 -0.007863 6.04575 8.04535 18.87727 0.023541 0.025950 0.038116 0.23001 9.43182 23.76512 0.019957 -0.027826 0.036080 0.44322 7.86790 18.95190 0.012649 -0.007166 -0.008621 3.83524 4.48152 23.76512 0.019957 -0.027826 0.036080 4.04846 2.91760 18.95190 0.012649 -0.007166 -0.008621 ----------------------------------------------------------------------------------- total drift: -0.001420 -0.000955 -0.001597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5909715401 eV energy without entropy= -504.5768945314 energy(sigma->0) = -504.58393304 d Force = 0.2854101E-03[-0.533E-05, 0.576E-03] d Energy = 0.2935665E-03-0.816E-05 d Force =-0.8272732E+01[-0.826E+01,-0.828E+01] d Ewald =-0.8272731E+01-0.973E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2207204E-02 (-0.1429393E+00) number of electron 320.0000000 magnetization augmentation part 24.2879698 magnetization free energy = -0.499356003151E+03 energy without entropy= -0.499342178942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2756449E-02 (-0.2988510E-02) number of electron 320.0000000 magnetization augmentation part 24.2868376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 0.9725 free energy = -0.499358759599E+03 energy without entropy= -0.499344429171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4041479E-04 (-0.6225402E-04) number of electron 320.0000000 magnetization augmentation part 24.2935925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 1.0535 0.7205 free energy = -0.499358719185E+03 energy without entropy= -0.499346573226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2150686E-03 (-0.4076628E-04) number of electron 320.0000000 magnetization augmentation part 24.2784168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0815 2.0821 0.9565 0.2061 free energy = -0.499358934253E+03 energy without entropy= -0.499342256627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3442206E-03 (-0.3210587E-04) number of electron 320.0000000 magnetization augmentation part 24.2894383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 2.3406 1.0106 1.0106 0.2017 free energy = -0.499358590033E+03 energy without entropy= -0.499345017518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5184909E-05 (-0.1040029E-04) number of electron 320.0000000 magnetization augmentation part 24.2881989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 2.3703 1.0425 1.0425 0.2015 0.5695 free energy = -0.499358595218E+03 energy without entropy= -0.499344660683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8600546E-06 (-0.8558351E-05) number of electron 320.0000000 magnetization augmentation part 24.2881989 magnetization free energy = -0.499358596078E+03 energy without entropy= -0.499344735406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5369 2 -41.5369 3 -44.5254 4 -44.5254 5 -99.8323 6 -96.0065 7 -99.8323 8 -96.0074 9 -79.6158 10 -75.7060 11 -79.6158 12 -75.7041 13 -79.8349 14 -75.3025 15 -79.8349 16 -75.3052 17 -79.1696 18 -76.1460 19 -79.1696 20 -76.1462 21 -79.5108 22 -75.9385 23 -79.5108 24 -75.9403 25 -78.3508 26 -77.0523 27 -78.3508 28 -77.0522 29 -78.5948 30 -76.5416 31 -78.5948 32 -76.5418 33 -77.5062 34 -77.3552 35 -77.5062 36 -77.3552 37 -80.5694 38 -80.6016 39 -80.5694 40 -80.6016 41 -80.4499 42 -80.8470 43 -80.4499 44 -80.8470 45 -81.7218 46 -79.7850 47 -81.7218 48 -79.7850 49 -42.2749 50 -39.5244 51 -42.2749 52 -39.5240 53 -42.0900 54 -40.2229 55 -42.0900 56 -40.2229 57 -42.3364 58 -39.7689 59 -42.3364 60 -39.7688 61 -42.3180 62 -39.7541 63 -42.3180 64 -39.7545 65 -41.2128 66 -39.6212 67 -41.2128 68 -39.6215 69 -40.2060 70 -41.1088 71 -40.2060 72 -41.1088 73 -43.3586 74 -44.1666 75 -43.3586 76 -44.1666 77 -43.8633 78 -43.7605 79 -43.8633 80 -43.7605 81 -43.4973 82 -44.9495 83 -43.4973 84 -44.9495 85 -43.4036 86 -43.8589 87 -43.4036 88 -43.8589 89 -45.5974 90 -43.1763 91 -45.5974 92 -43.1763 93 -45.4652 94 -43.0424 95 -45.4652 96 -43.0424 E-fermi : -1.8284 XC(G=0): -4.3043 alpha+bet : -3.1374 Fermi energy: -1.8283673931 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2763 2.00000 2 -28.2594 2.00000 3 -26.4023 2.00000 4 -26.3951 2.00000 5 -25.6354 2.00000 6 -25.5969 2.00000 7 -25.3736 2.00000 8 -25.3440 2.00000 9 -25.2081 2.00000 10 -25.0583 2.00000 11 -24.9214 2.00000 12 -24.9205 2.00000 13 -24.4529 2.00000 14 -24.4489 2.00000 15 -24.4212 2.00000 16 -24.4008 2.00000 17 -24.1211 2.00000 18 -24.1132 2.00000 19 -24.0946 2.00000 20 -24.0817 2.00000 21 -23.9254 2.00000 22 -23.8133 2.00000 23 -23.3476 2.00000 24 -23.3333 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1.57839 0.16761 Local ************************159119.06399 362.29741 -746.18617 -191.41838 n-local -844.00949 -837.83092 -853.12900 -2.07696 1.96177 0.61266 augment 206.34068 211.04349 218.61611 3.02429 -4.77948 0.28888 Kinetic 6057.08703 6111.13951 6240.37947 47.12811 -70.63602 1.77850 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69064 -6.75115 -5.85340 0.04084 0.13975 -0.06877 ------------------------------------------------------------------------------------- Total 2.97614 -2.56646 -2.95148 0.12522 0.59571 0.18890 in kB 2.56901 -2.21538 -2.54773 0.10809 0.51422 0.16306 external pressure = -0.73 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 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0.534E+02 0.991E+02 0.426E-12 0.341E-12 0.997E-12 -.201E+02 -.534E+02 -.993E+02 0.493E-02 0.923E-02 0.164E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.07867 9.79169 15.12152 -0.022365 0.022297 0.008225 3.47343 4.84139 15.12152 -0.022365 0.022297 0.008225 6.89798 9.11688 21.19140 -0.006452 0.030956 -0.028209 3.29274 4.16658 21.19140 -0.006452 0.030956 -0.028209 3.16701 8.14334 18.87699 -0.011054 -0.024420 0.027345 3.84146 1.63059 12.59973 0.027933 -0.011731 0.007288 6.77225 3.19304 18.87699 -0.011054 -0.024420 0.027345 0.23623 6.58088 12.59973 0.027933 -0.011731 0.007288 0.81019 2.38639 18.71069 0.002497 0.001873 0.008244 6.38570 7.58682 12.38181 -0.013196 0.005470 -0.005003 4.41542 7.33668 18.71069 0.002497 0.001873 0.008244 2.78047 2.63653 12.38181 -0.013196 0.005470 -0.005003 3.22703 8.77877 20.29384 0.004565 0.029738 0.019950 3.85201 0.55052 11.64509 0.007151 -0.009701 0.002555 6.83227 3.82848 20.29384 0.004565 0.029738 0.019950 0.24678 5.50081 11.64509 0.007151 -0.009701 0.002555 3.06633 9.20112 17.89877 -0.008130 0.018090 0.004624 3.61305 1.02215 14.03390 0.004574 0.002359 0.000050 6.67156 4.25083 17.89877 -0.008130 0.018090 0.004624 0.00782 5.97245 14.03390 0.004574 0.002359 0.000050 2.00742 7.21266 18.87888 -0.025369 -0.014955 0.004849 5.17817 2.33658 12.69306 -0.016167 -0.004878 0.002534 5.61266 2.26237 18.87888 -0.025369 -0.014955 0.004849 1.57294 7.28687 12.69306 -0.016167 -0.004878 0.002534 1.27736 0.75653 16.41266 0.000251 0.001668 -0.006960 5.38716 8.89808 14.31426 -0.015414 -0.027266 -0.007681 4.88260 5.70683 16.41266 0.000251 0.001668 -0.006960 1.78192 3.94779 14.31426 -0.015414 -0.027266 -0.007681 2.06547 5.00582 16.82026 -0.009431 0.014221 -0.015972 4.86081 4.75971 13.72462 -0.010322 0.004078 0.017143 5.67071 0.05552 16.82026 -0.009431 0.014221 -0.015972 1.25558 9.71001 13.72462 -0.010322 0.004078 0.017143 0.53645 7.81276 15.83410 -0.000011 0.011611 0.002582 6.62293 1.92863 14.72388 -0.005204 0.000582 -0.009752 4.14168 2.86247 15.83410 -0.000011 0.011611 0.002582 3.01769 6.87893 14.72388 -0.005204 0.000582 -0.009752 1.16758 0.61360 20.57735 0.003104 0.019927 0.018633 1.29501 7.95720 21.92732 0.040999 -0.027640 0.007421 4.77282 5.56389 20.57735 0.003104 0.019927 0.018633 4.90025 3.00691 21.92732 0.040999 -0.027640 0.007421 1.68039 5.41093 20.76815 0.014771 0.023673 0.026081 2.00858 2.73235 22.07950 0.008323 0.007714 0.006633 5.28563 0.46063 20.76815 0.014771 0.023673 0.026081 5.61381 7.68264 22.07950 0.008323 0.007714 0.006633 3.39887 5.08585 23.13943 0.019853 0.000641 -0.023505 3.24210 3.22199 19.43861 -0.020689 0.000410 0.012044 7.00411 0.13556 23.13943 0.019853 0.000641 -0.023505 6.84734 8.17228 19.43861 -0.020689 0.000410 0.012044 0.99277 1.37479 17.11158 0.006978 0.003262 0.004123 5.70367 8.37572 13.47749 0.014719 0.014711 0.001427 4.59801 6.32508 17.11158 0.006978 0.003262 0.004123 2.09843 3.42542 13.47749 0.014719 0.014711 0.001427 1.94711 0.17723 16.82875 0.002777 -0.007648 0.005228 4.70578 9.58481 14.04455 0.005983 0.017511 -0.005606 5.55234 5.12752 16.82875 0.002777 -0.007648 0.005228 1.10055 4.63451 14.04455 0.005983 0.017511 -0.005606 1.37843 4.43157 16.42612 -0.013552 0.004461 0.009994 5.73787 5.23263 13.81684 -0.000388 -0.008594 -0.005107 4.98366 9.38187 16.42612 -0.013552 0.004461 0.009994 2.13263 0.28234 13.81684 -0.000388 -0.008594 -0.005107 1.65318 5.89453 16.82525 0.002970 -0.004195 -0.011201 4.99021 3.97086 13.13010 0.003906 -0.034138 -0.018191 5.25842 0.94424 16.82525 0.002970 -0.004195 -0.011201 1.38498 8.92115 13.13010 0.003906 -0.034138 -0.018191 1.48668 7.79371 15.56097 0.005179 0.003029 -0.000852 6.06057 2.04245 13.84433 0.003798 -0.012277 0.004040 5.09191 2.84342 15.56097 0.005179 0.003029 -0.000852 2.45533 6.99275 13.84433 0.003798 -0.012277 0.004040 0.16831 7.11042 15.18284 0.006423 -0.022098 -0.011640 0.23576 2.44050 14.56120 0.000735 0.000221 0.005315 3.77354 2.16013 15.18284 0.006423 -0.022098 -0.011640 3.84099 7.39080 14.56120 0.000735 0.000221 0.005315 0.98114 1.21016 19.77432 0.008540 0.011333 -0.000223 1.18839 6.99971 21.70450 0.027688 -0.006147 -0.025745 4.58637 6.16045 19.77432 0.008540 0.011333 -0.000223 4.79362 2.04941 21.70450 0.027688 -0.006147 -0.025745 1.98351 0.08579 20.34372 0.032207 -0.011755 -0.014374 2.10543 8.21122 21.38641 -0.040485 -0.018966 0.006618 5.58875 5.03608 20.34372 0.032207 -0.011755 -0.014374 5.71067 3.26092 21.38641 -0.040485 -0.018966 0.006618 0.88060 4.83867 20.53992 -0.010020 -0.028354 -0.012830 1.16021 3.06396 22.41772 -0.034167 0.007496 -0.004066 4.48584 9.78897 20.53992 -0.010020 -0.028354 -0.012830 4.76545 8.01426 22.41772 -0.034167 0.007496 -0.004066 1.82873 6.00788 19.96399 0.036939 0.020085 0.008092 1.75323 1.92489 21.54212 -0.022437 -0.014459 -0.023188 5.43397 1.05759 19.96399 0.036939 0.020085 0.008092 5.35847 6.87519 21.54212 -0.022437 -0.014459 -0.023188 2.65475 5.50232 23.60682 -0.017634 0.008646 -0.003977 2.44109 3.09407 18.87841 -0.002592 0.018726 0.010388 6.25998 0.55202 23.60682 -0.017634 0.008646 -0.003977 6.04632 8.04436 18.87841 -0.002592 0.018726 0.010388 0.22619 9.42787 23.76544 0.008380 -0.008346 0.016464 0.44466 7.86750 18.95128 0.003835 -0.007221 -0.013808 3.83142 4.47757 23.76544 0.008380 -0.008346 0.016464 4.04989 2.91721 18.95128 0.003835 -0.007221 -0.013808 ----------------------------------------------------------------------------------- total drift: -0.001443 -0.000448 0.000633 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5927224320 eV energy without entropy= -504.5788617607 energy(sigma->0) = -504.58579210 d Force = 0.1732894E-02[ 0.118E-02, 0.229E-02] d Energy = 0.1750892E-02-0.180E-04 d Force =-0.1221062E+02[-0.122E+02,-0.122E+02] d Ewald =-0.1221062E+02-0.370E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001751 1 .order -0.001733 -0.002290 -0.001176 (g-gl).g = 0.617E-02 g.g = 0.617E-02 gl.gl = 0.715E-02 g(Force) = 0.617E-02 g(Stress)= 0.000E+00 ortho =-0.253E-04 gamma = 0.86350 trial = 0.37263 opt step = 0.76601 (harmonic = 0.76601) maximal distance =0.00720207 next E = -504.593325 (d E = -0.00235) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3687800E-02 (-0.1591790E+00) number of electron 319.9999997 magnetization augmentation part 24.2867165 magnetization free energy = -0.499354907418E+03 energy without entropy= -0.499341334809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3094505E-02 (-0.3336823E-02) number of electron 319.9999997 magnetization augmentation part 24.2851903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 0.9735 free energy = -0.499358001923E+03 energy without entropy= -0.499343783125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2549845E-05 (-0.7646256E-04) number of electron 319.9999997 magnetization augmentation part 24.2933647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8354 1.0508 0.6201 free energy = -0.499358004473E+03 energy without entropy= -0.499346490454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1079266E-03 (-0.5005774E-04) number of electron 319.9999997 magnetization augmentation part 24.2779466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0862 2.0956 0.9514 0.2117 free energy = -0.499358112399E+03 energy without entropy= -0.499341838250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2879080E-03 (-0.3389276E-04) number of electron 319.9999997 magnetization augmentation part 24.2883809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0969 2.2955 0.9426 0.9426 0.2070 free energy = -0.499357824491E+03 energy without entropy= -0.499344564476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2079633E-04 (-0.3790494E-04) number of electron 319.9999997 magnetization augmentation part 24.2868404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 2.3636 1.0390 1.0390 0.2062 0.2793 free energy = -0.499357845288E+03 energy without entropy= -0.499344121303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2099054E-04 (-0.2383878E-04) number of electron 319.9999997 magnetization augmentation part 24.2870235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 2.4143 1.1502 1.1502 0.7478 0.2059 0.2466 free energy = -0.499357824297E+03 energy without entropy= -0.499344153161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5685579E-06 (-0.9905928E-06) number of electron 319.9999997 magnetization augmentation part 24.2870235 magnetization free energy = -0.499357823729E+03 energy without entropy= -0.499344210993E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5355 2 -41.5355 3 -44.5255 4 -44.5255 5 -99.8309 6 -96.0091 7 -99.8309 8 -96.0089 9 -79.6120 10 -75.7020 11 -79.6120 12 -75.7019 13 -79.8307 14 -75.3051 15 -79.8307 16 -75.3052 17 -79.1713 18 -76.1504 19 -79.1713 20 -76.1503 21 -79.5133 22 -75.9405 23 -79.5133 24 -75.9406 25 -78.3486 26 -77.0455 27 -78.3486 28 -77.0456 29 -78.5848 30 -76.5437 31 -78.5848 32 -76.5437 33 -77.5064 34 -77.3487 35 -77.5064 36 -77.3487 37 -80.5685 38 -80.6018 39 -80.5685 40 -80.6018 41 -80.4484 42 -80.8437 43 -80.4484 44 -80.8437 45 -81.7244 46 -79.7780 47 -81.7244 48 -79.7780 49 -42.2761 50 -39.5029 51 -42.2761 52 -39.5029 53 -42.0862 54 -40.2192 55 -42.0862 56 -40.2192 57 -42.3243 58 -39.7715 59 -42.3243 60 -39.7714 61 -42.3102 62 -39.7560 63 -42.3102 64 -39.7559 65 -41.2122 66 -39.6050 67 -41.2123 68 -39.6049 69 -40.2095 70 -41.1000 71 -40.2096 72 -41.1000 73 -43.3600 74 -44.1761 75 -43.3600 76 -44.1761 77 -43.8648 78 -43.7553 79 -43.8648 80 -43.7553 81 -43.5006 82 -44.9376 83 -43.5006 84 -44.9376 85 -43.3997 86 -43.8579 87 -43.3997 88 -43.8579 89 -45.6040 90 -43.1801 91 -45.6040 92 -43.1801 93 -45.4600 94 -43.0373 95 -45.4600 96 -43.0373 E-fermi : -1.8287 XC(G=0): -4.3041 alpha+bet : -3.1374 Fermi energy: -1.8286536864 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2735 2.00000 2 -28.2566 2.00000 3 -26.4037 2.00000 4 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(eV): -5.23555 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 78853.54781 78999.37200-85547.99013 -295.44728 554.38195 103.94724 Hartree 83649.96969 83886.78526-77947.65717 -113.81927 261.39586 85.15207 E(xc) -1469.99092 -1470.42055 -1472.92952 -0.96791 1.57286 0.16754 Local ************************159152.43335 362.33453 -743.86162 -191.71709 n-local -844.00293 -837.77286 -853.13111 -2.05876 1.89579 0.60254 augment 206.34887 210.99094 218.63148 3.03083 -4.75522 0.29010 Kinetic 6057.26435 6110.41851 6240.68538 47.18278 -70.21285 1.79743 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68855 -6.74643 -5.85523 0.04009 0.13683 -0.06968 ------------------------------------------------------------------------------------- Total 2.87624 -2.50709 -3.07430 0.29500 0.55361 0.17015 in kB 2.48278 -2.16413 -2.65374 0.25464 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-.631E+01 0.236E+01 0.374E+01 -.948E-04 0.109E-03 0.987E-03 -.389E+02 0.478E+02 -.238E+03 0.428E+02 -.531E+02 0.244E+03 -.387E+01 0.532E+01 -.519E+01 -.101E-03 0.161E-03 0.253E-03 -.322E+02 0.188E+02 -.124E+02 0.385E+02 -.212E+02 0.856E+01 -.631E+01 0.236E+01 0.374E+01 -.947E-04 0.111E-03 0.989E-03 ----------------------------------------------------------------------------------------------- 0.202E+02 0.539E+02 0.992E+02 0.639E-13 0.131E-12 -.270E-11 -.202E+02 -.540E+02 -.995E+02 -.462E-03 0.609E-02 0.254E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.07756 9.79233 15.12157 -0.027477 0.019583 0.012974 3.47233 4.84203 15.12157 -0.027477 0.019583 0.012974 6.90015 9.11851 21.19160 -0.014379 0.019229 -0.044748 3.29491 4.16822 21.19160 -0.014379 0.019229 -0.044748 3.16765 8.14416 18.87796 0.028905 -0.030523 0.058520 3.84051 1.62879 12.60076 0.010949 0.019086 -0.004615 6.77288 3.19386 18.87796 0.028905 -0.030523 0.058520 0.23527 6.57909 12.60076 0.010949 0.019086 -0.004615 0.81173 2.38715 18.71223 -0.023102 0.021269 0.010698 6.38351 7.58461 12.38119 0.007482 -0.015564 0.001190 4.41697 7.33744 18.71223 -0.023102 0.021269 0.010698 2.77827 2.63431 12.38119 0.007482 -0.015564 0.001190 3.22731 8.78015 20.29589 0.006435 0.011430 -0.005410 3.85194 0.54768 11.64727 0.007093 -0.006008 0.008944 6.83255 3.82985 20.29589 0.006435 0.011430 -0.005410 0.24671 5.49797 11.64727 0.007093 -0.006008 0.008944 3.06703 9.20239 17.90092 -0.009191 0.032691 -0.012457 3.61245 1.02240 14.03561 0.005398 -0.003090 -0.004325 6.67226 4.25209 17.90092 -0.009191 0.032691 -0.012457 0.00721 5.97269 14.03561 0.005398 -0.003090 -0.004325 2.00910 7.21327 18.87882 -0.041067 -0.026788 0.013181 5.17668 2.33661 12.69308 -0.016276 -0.014124 0.008669 5.61433 2.26297 18.87882 -0.041067 -0.026788 0.013181 1.57145 7.28691 12.69308 -0.016276 -0.014124 0.008669 1.27528 0.75614 16.41496 0.013885 -0.020458 -0.014676 5.38697 8.89664 14.31404 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5.08575 23.13951 0.044985 -0.026605 -0.003045 3.24333 3.22252 19.43689 0.018030 0.017392 0.060021 7.00468 0.13546 23.13951 0.044985 -0.026605 -0.003045 6.84856 8.17281 19.43689 0.018030 0.017392 0.060021 0.99077 1.37272 17.11491 0.001399 0.014531 0.014271 5.70354 8.37396 13.47556 0.010168 0.026921 0.028506 4.59601 6.32302 17.11491 0.001399 0.014531 0.014271 2.09831 3.42367 13.47556 0.010168 0.026921 0.028506 1.94566 0.17631 16.82981 -0.003960 0.000384 0.000752 4.70542 9.58347 14.04430 0.016190 0.007101 0.000129 5.55089 5.12660 16.82981 -0.003960 0.000384 0.000752 1.10019 4.63318 14.04430 0.016190 0.007101 0.000129 1.37719 4.43034 16.42521 -0.001253 0.014894 0.016772 5.73810 5.23135 13.81907 -0.001986 -0.007410 -0.005048 4.98243 9.38064 16.42521 -0.001253 0.014894 0.016772 2.13286 0.28105 13.81907 -0.001986 -0.007410 -0.005048 1.64637 5.89665 16.81514 -0.003864 0.012125 -0.008634 4.99080 3.96967 13.13181 0.001203 -0.039459 -0.020884 5.25160 0.94635 16.81514 -0.003864 0.012125 -0.008634 1.38557 8.91997 13.13181 0.001203 -0.039459 -0.020884 1.48590 7.79500 15.56155 -0.000628 0.001945 -0.000996 6.05991 2.04227 13.84330 0.016711 -0.015455 0.033339 5.09114 2.84470 15.56155 -0.000628 0.001945 -0.000996 2.45468 6.99256 13.84330 0.016711 -0.015455 0.033339 0.16851 7.10989 15.18325 -0.001328 -0.031577 -0.021271 0.23611 2.44022 14.55974 -0.003895 -0.003660 0.011094 3.77375 2.15959 15.18325 -0.001328 -0.031577 -0.021271 3.84134 7.39051 14.55974 -0.003895 -0.003660 0.011094 0.98239 1.21045 19.77460 0.009909 0.018447 -0.009166 1.19022 7.00118 21.70384 0.017665 -0.038611 -0.030658 4.58762 6.16075 19.77460 0.009909 0.018447 -0.009166 4.79545 2.05089 21.70384 0.017665 -0.038611 -0.030658 1.98477 0.08619 20.34475 0.048862 -0.018476 -0.021372 2.10637 8.21240 21.38612 -0.041791 -0.016120 0.010147 5.59000 5.03649 20.34475 0.048862 -0.018476 -0.021372 5.71160 3.26211 21.38612 -0.041791 -0.016120 0.010147 0.88263 4.83968 20.53851 -0.025445 -0.036990 -0.012452 1.15974 3.06589 22.41369 -0.003475 -0.002263 -0.017365 4.48787 9.78998 20.53851 -0.025445 -0.036990 -0.012452 4.76497 8.01618 22.41369 -0.003475 -0.002263 -0.017365 1.83144 6.00916 19.96432 0.031019 0.012675 0.011458 1.75503 1.92584 21.54122 -0.021476 -0.020831 -0.026528 5.43668 1.05887 19.96432 0.031019 0.012675 0.011458 5.36027 6.87614 21.54122 -0.021476 -0.020831 -0.026528 2.65621 5.50429 23.60589 -0.028405 0.014402 -0.000055 2.44169 3.09302 18.87961 -0.030100 0.011008 -0.018568 6.26145 0.55399 23.60589 -0.028405 0.014402 -0.000055 6.04692 8.04332 18.87961 -0.030100 0.011008 -0.018568 0.22216 9.42370 23.76578 -0.004538 0.013459 -0.005350 0.44618 7.86709 18.95062 -0.005585 -0.007305 -0.019181 3.82740 4.47340 23.76578 -0.004538 0.013459 -0.005350 4.05141 2.91679 18.95062 -0.005585 -0.007305 -0.019181 ----------------------------------------------------------------------------------- total drift: -0.001026 -0.000913 -0.000283 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5933719587 eV energy without entropy= -504.5797592232 energy(sigma->0) = -504.58656559 d Force = 0.6328110E-03[ 0.242E-04, 0.124E-02] d Energy = 0.6495268E-03-0.167E-04 d Force =-0.1284471E+02[-0.128E+02,-0.129E+02] d Ewald =-0.1284471E+02-0.535E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3046505E-02 (-0.1886070E+00) number of electron 319.9999996 magnetization augmentation part 24.2822954 magnetization free energy = -0.499354777792E+03 energy without entropy= -0.499341479219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3645970E-02 (-0.3968175E-02) number of electron 319.9999996 magnetization augmentation part 24.2798816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 free energy = -0.499358423762E+03 energy without entropy= -0.499344051551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1290412E-03 (-0.8775277E-04) number of electron 319.9999996 magnetization augmentation part 24.2917157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7235 0.9561 0.4910 free energy = -0.499358552803E+03 energy without entropy= -0.499348167101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1592826E-03 (-0.5120514E-04) number of electron 319.9999996 magnetization augmentation part 24.2754590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 2.0079 0.9778 0.2206 free energy = -0.499358393521E+03 energy without entropy= -0.499342711362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2068116E-03 (-0.3974433E-04) number of electron 319.9999996 magnetization augmentation part 24.2844938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1451 2.3440 1.0099 1.0099 0.2167 free energy = -0.499358186709E+03 energy without entropy= -0.499345182050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2541048E-05 (-0.1001563E-04) number of electron 319.9999996 magnetization augmentation part 24.2827104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 2.4104 0.2163 1.1025 1.1025 0.7546 free energy = -0.499358189250E+03 energy without entropy= -0.499344630809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6456212E-06 (-0.3823779E-05) number of electron 319.9999996 magnetization augmentation part 24.2827104 magnetization free energy = -0.499358189896E+03 energy without entropy= -0.499344772855E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5370 2 -41.5370 3 -44.5251 4 -44.5251 5 -99.8368 6 -96.0094 7 -99.8368 8 -96.0087 9 -79.6272 10 -75.6969 11 -79.6272 12 -75.6984 13 -79.8407 14 -75.3044 15 -79.8407 16 -75.3023 17 -79.1640 18 -76.1529 19 -79.1640 20 -76.1527 21 -79.5183 22 -75.9437 23 -79.5183 24 -75.9423 25 -78.3493 26 -77.0427 27 -78.3493 28 -77.0428 29 -78.5799 30 -76.5430 31 -78.5799 32 -76.5429 33 -77.5040 34 -77.3492 35 -77.5041 36 -77.3492 37 -80.5713 38 -80.6020 39 -80.5713 40 -80.6020 41 -80.4476 42 -80.8366 43 -80.4476 44 -80.8366 45 -81.7232 46 -79.7754 47 -81.7232 48 -79.7754 49 -42.2721 50 -39.4960 51 -42.2721 52 -39.4963 53 -42.0870 54 -40.2190 55 -42.0870 56 -40.2190 57 -42.3254 58 -39.7731 59 -42.3254 60 -39.7731 61 -42.3009 62 -39.7434 63 -42.3009 64 -39.7432 65 -41.2131 66 -39.6079 67 -41.2131 68 -39.6077 69 -40.1992 70 -41.0970 71 -40.1992 72 -41.0970 73 -43.3638 74 -44.1745 75 -43.3638 76 -44.1745 77 -43.8538 78 -43.7687 79 -43.8538 80 -43.7687 81 -43.4892 82 -44.9317 83 -43.4892 84 -44.9317 85 -43.3981 86 -43.8421 87 -43.3981 88 -43.8421 89 -45.5902 90 -43.1740 91 -45.5902 92 -43.1740 93 -45.4613 94 -43.0297 95 -45.4613 96 -43.0297 E-fermi : -1.8275 XC(G=0): -4.3108 alpha+bet : -3.1374 Fermi energy: -1.8275483329 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2732 2.00000 2 -28.2562 2.00000 3 -26.3987 2.00000 4 -26.3916 2.00000 5 -25.6270 2.00000 6 -25.5859 2.00000 7 -25.3803 2.00000 8 -25.3462 2.00000 9 -25.2053 2.00000 10 -25.0558 2.00000 11 -24.9195 2.00000 12 -24.9177 2.00000 13 -24.4434 2.00000 14 -24.4410 2.00000 15 -24.4171 2.00000 16 -24.3967 2.00000 17 -24.1189 2.00000 18 -24.1129 2.00000 19 -24.0904 2.00000 20 -24.0873 2.00000 21 -23.9214 2.00000 22 -23.8122 2.00000 23 -23.3357 2.00000 24 -23.3212 2.00000 25 -23.0983 2.00000 26 -23.0844 2.00000 27 -22.1809 2.00000 28 -22.1771 2.00000 29 -21.8140 2.00000 30 -21.8124 2.00000 31 -21.5679 2.00000 32 -21.4818 2.00000 33 -21.2273 2.00000 34 -21.1322 2.00000 35 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2.00000 86 -8.6750 2.00000 87 -8.6603 2.00000 88 -8.4968 2.00000 89 -8.4855 2.00000 90 -8.3704 2.00000 91 -8.3153 2.00000 92 -8.2736 2.00000 93 -8.2202 2.00000 94 -8.1806 2.00000 95 -8.1358 2.00000 96 -8.1170 2.00000 97 -7.9738 2.00000 98 -7.9719 2.00000 99 -7.8800 2.00000 100 -7.8001 2.00000 101 -7.7754 2.00000 102 -7.7566 2.00000 103 -7.7144 2.00000 104 -7.7057 2.00000 105 -7.6404 2.00000 106 -7.6266 2.00000 107 -7.6253 2.00000 108 -7.5650 2.00000 109 -7.5437 2.00000 110 -7.4876 2.00000 111 -7.4840 2.00000 112 -7.4477 2.00000 113 -7.4222 2.00000 114 -7.2183 2.00000 115 -7.0974 2.00000 116 -6.9396 2.00000 117 -6.7745 2.00000 118 -6.7379 2.00000 119 -6.7018 2.00000 120 -6.6777 2.00000 121 -6.6212 2.00000 122 -6.5780 2.00000 123 -6.5139 2.00000 124 -6.4210 2.00000 125 -6.2618 2.00000 126 -6.0827 2.00000 127 -6.0105 2.00000 128 -5.9650 2.00000 129 -5.8970 2.00000 130 -5.8926 2.00000 131 -5.8477 2.00000 132 -5.7664 2.00000 133 -5.3934 2.00000 134 -5.3268 2.00000 135 -5.2337 2.00000 136 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-4.72835 0.29345 Kinetic 6057.18656 6109.50669 6240.75151 47.25192 -70.01196 1.84757 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68655 -6.74014 -5.85518 0.04015 0.13460 -0.07071 ------------------------------------------------------------------------------------- Total 2.69916 -2.86050 -3.26438 0.37137 0.38948 0.11189 in kB 2.32992 -2.46919 -2.81782 0.32057 0.33620 0.09659 external pressure = -0.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion 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----------------------------------------------------------------------------------- 7.07590 9.79335 15.12187 -0.027607 0.011100 0.013674 3.47067 4.84306 15.12187 -0.027607 0.011100 0.013674 6.90213 9.12056 21.19097 -0.017997 0.006225 -0.042575 3.29689 4.17027 21.19097 -0.017997 0.006225 -0.042575 3.16885 8.14444 18.88006 -0.014185 0.043275 -0.005072 3.83972 1.62728 12.60174 -0.017796 0.022226 -0.023241 6.77408 3.19415 18.88006 -0.014185 0.043275 -0.005072 0.23448 6.57758 12.60174 -0.017796 0.022226 -0.023241 0.81290 2.38833 18.71403 -0.011929 0.013411 0.013759 6.38137 7.58202 12.38058 0.022940 -0.029533 0.003395 4.41813 7.33863 18.71403 -0.011929 0.013411 0.013759 2.77614 2.63173 12.38058 0.022940 -0.029533 0.003395 3.22772 8.78178 20.29791 0.015733 -0.003016 -0.016827 3.85200 0.54462 11.64969 0.008108 0.003933 0.019812 6.83295 3.83149 20.29791 0.015733 -0.003016 -0.016827 0.24677 5.49492 11.64969 0.008108 0.003933 0.019812 3.06758 9.20430 17.90292 -0.001183 -0.020967 0.033629 3.61192 1.02259 14.03729 0.008080 -0.006090 0.000411 6.67282 4.25401 17.90292 -0.001183 -0.020967 0.033629 0.00668 5.97289 14.03729 0.008080 -0.006090 0.000411 2.01007 7.21340 18.87900 -0.018258 -0.017025 0.027056 5.17483 2.33638 12.69327 -0.002709 -0.008458 0.009084 5.61531 2.26310 18.87900 -0.018258 -0.017025 0.027056 1.56960 7.28668 12.69327 -0.002709 -0.008458 0.009084 1.27338 0.75534 16.41707 0.001214 -0.000724 0.002694 5.38649 8.89454 14.31303 -0.017876 -0.017303 -0.037551 4.87862 5.70564 16.41707 0.001214 -0.000724 0.002694 1.78126 3.94424 14.31303 -0.017876 -0.017303 -0.037551 2.05702 5.01310 16.81499 0.002034 -0.002953 -0.022844 4.86173 4.75618 13.72991 -0.000390 -0.023198 -0.008176 5.66225 0.06281 16.81499 0.002034 -0.002953 -0.022844 1.25649 9.70647 13.72991 -0.000390 -0.023198 -0.008176 0.53508 7.81068 15.83646 0.009238 0.015859 0.006532 6.62311 1.92878 14.72348 -0.016398 0.011870 -0.056438 4.14032 2.86039 15.83646 0.009238 0.015859 0.006532 3.01787 6.87908 14.72348 -0.016398 0.011870 -0.056438 1.17099 0.61580 20.57841 0.015377 0.003125 0.015535 1.29742 7.95859 21.92700 0.016378 -0.017600 0.029108 4.77622 5.56610 20.57841 0.015377 0.003125 0.015535 4.90266 3.00830 21.92700 0.016378 -0.017600 0.029108 1.68387 5.41265 20.76817 0.002522 0.014583 0.009967 2.01067 2.73447 22.07848 -0.030575 0.000967 0.001865 5.28911 0.46236 20.76817 0.002522 0.014583 0.009967 5.61590 7.68477 22.07848 -0.030575 0.000967 0.001865 3.40087 5.08515 23.13953 -0.001056 0.002835 0.023098 3.24494 3.22339 19.43623 0.011667 0.012150 0.042136 7.00611 0.13486 23.13953 -0.001056 0.002835 0.023098 6.85018 8.17369 19.43623 0.011667 0.012150 0.042136 0.98872 1.37085 17.11864 0.008250 -0.001305 -0.007407 5.70360 8.37264 13.47409 0.009096 0.024252 0.026659 4.59396 6.32115 17.11864 0.008250 -0.001305 -0.007407 2.09836 3.42235 13.47409 0.009096 0.024252 0.026659 1.94408 0.17535 16.83092 0.001036 -0.004174 0.002704 4.70535 9.58222 14.04404 0.021164 -0.002698 -0.000122 5.54931 5.12565 16.83092 0.001036 -0.004174 0.002704 1.10012 4.63193 14.04404 0.021164 -0.002698 -0.000122 1.37589 4.42934 16.42458 -0.013701 0.006509 0.011638 5.73830 5.22988 13.82129 -0.000734 -0.003294 -0.003630 4.98112 9.37964 16.42458 -0.013701 0.006509 0.011638 2.13306 0.27959 13.82129 -0.000734 -0.003294 -0.003630 1.63923 5.89907 16.80449 -0.003935 0.010964 -0.005531 4.99143 3.96771 13.13319 -0.008219 -0.010999 0.003966 5.24447 0.94877 16.80449 -0.003935 0.010964 -0.005531 1.38620 8.91800 13.13319 -0.008219 -0.010999 0.003966 1.48509 7.79636 15.56212 -0.000145 0.004333 -0.002098 6.05954 2.04179 13.84285 0.018019 -0.012350 0.035327 5.09033 2.84607 15.56212 -0.000145 0.004333 -0.002098 2.45431 6.99208 13.84285 0.018019 -0.012350 0.035327 0.16870 7.10875 15.18328 0.001902 -0.019526 -0.012748 0.23639 2.43985 14.55844 -0.007501 -0.004620 0.011464 3.77393 2.15845 15.18328 0.001902 -0.019526 -0.012748 3.84163 7.39015 14.55844 -0.007501 -0.004620 0.011464 0.98387 1.21111 19.77473 0.013110 0.012410 -0.000178 1.19245 7.00198 21.70258 0.012740 -0.036600 -0.026823 4.58911 6.16140 19.77473 0.013110 0.012410 -0.000178 4.79768 2.05169 21.70258 0.012740 -0.036600 -0.026823 1.98698 0.08627 20.34541 0.018231 0.003285 -0.011750 2.10656 8.21332 21.38602 -0.007863 -0.002961 -0.003509 5.59222 5.03657 20.34541 0.018231 0.003285 -0.011750 5.71179 3.26303 21.38602 -0.007863 -0.002961 -0.003509 0.88426 4.84004 20.53680 0.007742 -0.008847 0.002841 1.15918 3.06784 22.40920 -0.003080 0.000739 -0.016678 4.48950 9.79034 20.53680 0.007742 -0.008847 0.002841 4.76442 8.01814 22.40920 -0.003080 0.000739 -0.016678 1.83483 6.01073 19.96489 0.024185 0.011162 0.007075 1.75650 1.92644 21.53979 -0.010002 0.005301 -0.005302 5.44007 1.06044 19.96489 0.024185 0.011162 0.007075 5.36173 6.87674 21.53979 -0.010002 0.005301 -0.005302 2.65720 5.50660 23.60493 0.013234 -0.009514 -0.028217 2.44175 3.09215 18.88051 -0.005373 0.014344 -0.005539 6.26244 0.55630 23.60493 0.013234 -0.009514 -0.028217 6.04699 8.04244 18.88051 -0.005373 0.014344 -0.005539 0.21790 9.41963 23.76604 0.000270 0.009311 -0.000982 0.44764 7.86652 18.94958 -0.023759 -0.000415 -0.010190 3.82313 4.46933 23.76604 0.000270 0.009311 -0.000982 4.05288 2.91622 18.94958 -0.023759 -0.000415 -0.010190 ----------------------------------------------------------------------------------- total drift: -0.003462 -0.000769 0.001553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5952269535 eV energy without entropy= -504.5818099132 energy(sigma->0) = -504.58851843 d Force = 0.1835781E-02[ 0.110E-02, 0.257E-02] d Energy = 0.1854995E-02-0.192E-04 d Force =-0.8472521E+01[-0.845E+01,-0.850E+01] d Ewald =-0.8472514E+01-0.672E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001855 1 .order -0.001836 -0.002570 -0.001101 (g-gl).g = 0.650E-02 g.g = 0.658E-02 gl.gl = 0.617E-02 g(Force) = 0.658E-02 g(Stress)= 0.000E+00 ortho = 0.615E-04 gamma = 1.05376 trial = 0.38704 opt step = 0.67725 (harmonic = 0.67725) maximal distance =0.00651584 next E = -504.595621 (d E = -0.00225) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2617020E-02 (-0.1059178E+00) number of electron 319.9999994 magnetization augmentation part 24.2795356 magnetization free energy = -0.499355572230E+03 energy without entropy= -0.499342420160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2071360E-02 (-0.2239293E-02) number of electron 319.9999994 magnetization augmentation part 24.2771965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 0.9047 free energy = -0.499357643590E+03 energy without entropy= -0.499343533132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1401637E-03 (-0.9000753E-04) number of electron 319.9999994 magnetization augmentation part 24.2873351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6929 0.9763 0.4094 free energy = -0.499357783754E+03 energy without entropy= -0.499347089630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1995711E-03 (-0.4263432E-04) number of electron 319.9999994 magnetization augmentation part 24.2754725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 1.9505 0.9650 0.2288 free energy = -0.499357584183E+03 energy without entropy= -0.499342893902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1956339E-04 (-0.5441901E-04) number of electron 319.9999994 magnetization augmentation part 24.2814746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 2.1409 0.9546 0.3835 0.2224 free energy = -0.499357564619E+03 energy without entropy= -0.499344756362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4610302E-04 (-0.8763697E-04) number of electron 319.9999994 magnetization augmentation part 24.2802195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9850 2.3762 1.0288 1.0288 0.2235 0.2675 free energy = -0.499357518516E+03 energy without entropy= -0.499344305297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7835566E-05 (-0.8994915E-05) number of electron 319.9999994 magnetization augmentation part 24.2802195 magnetization free energy = -0.499357510681E+03 energy without entropy= -0.499344205314E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5383 2 -41.5383 3 -44.5252 4 -44.5252 5 -99.8417 6 -96.0094 7 -99.8417 8 -96.0090 9 -79.6391 10 -75.6939 11 -79.6391 12 -75.6941 13 -79.8487 14 -75.3014 15 -79.8487 16 -75.3014 17 -79.1591 18 -76.1550 19 -79.1591 20 -76.1548 21 -79.5226 22 -75.9449 23 -79.5226 24 -75.9447 25 -78.3502 26 -77.0409 27 -78.3502 28 -77.0410 29 -78.5768 30 -76.5424 31 -78.5768 32 -76.5425 33 -77.5027 34 -77.3498 35 -77.5027 36 -77.3497 37 -80.5739 38 -80.6026 39 -80.5739 40 -80.6026 41 -80.4475 42 -80.8317 43 -80.4475 44 -80.8317 45 -81.7221 46 -79.7741 47 -81.7221 48 -79.7741 49 -42.2695 50 -39.4913 51 -42.2695 52 -39.4914 53 -42.0881 54 -40.2189 55 -42.0881 56 -40.2189 57 -42.3264 58 -39.7744 59 -42.3264 60 -39.7745 61 -42.2938 62 -39.7338 63 -42.2938 64 -39.7338 65 -41.2139 66 -39.6102 67 -41.2139 68 -39.6101 69 -40.1915 70 -41.0949 71 -40.1916 72 -41.0949 73 -43.3673 74 -44.1736 75 -43.3673 76 -44.1736 77 -43.8462 78 -43.7793 79 -43.8462 80 -43.7793 81 -43.4810 82 -44.9274 83 -43.4810 84 -44.9274 85 -43.3977 86 -43.8305 87 -43.3977 88 -43.8305 89 -45.5794 90 -43.1699 91 -45.5794 92 -43.1698 93 -45.4617 94 -43.0249 95 -45.4617 96 -43.0249 E-fermi : -1.8266 XC(G=0): -4.3172 alpha+bet : -3.1374 Fermi energy: -1.8265702019 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2736 2.00000 2 -28.2565 2.00000 3 -26.3946 2.00000 4 -26.3874 2.00000 5 -25.6230 2.00000 6 -25.5807 2.00000 7 -25.3838 2.00000 8 -25.3475 2.00000 9 -25.2038 2.00000 10 -25.0538 2.00000 11 -24.9182 2.00000 12 -24.9157 2.00000 13 -24.4390 2.00000 14 -24.4379 2.00000 15 -24.4162 2.00000 16 -24.3958 2.00000 17 -24.1279 2.00000 18 -24.1101 2.00000 19 -24.0906 2.00000 20 -24.0845 2.00000 21 -23.9237 2.00000 22 -23.8164 2.00000 23 -23.3335 2.00000 24 -23.3189 2.00000 25 -23.0976 2.00000 26 -23.0838 2.00000 27 -22.1781 2.00000 28 -22.1743 2.00000 29 -21.8139 2.00000 30 -21.8124 2.00000 31 -21.5651 2.00000 32 -21.4792 2.00000 33 -21.2249 2.00000 34 -21.1291 2.00000 35 -20.3301 2.00000 36 -20.2901 2.00000 37 -20.2702 2.00000 38 -20.2327 2.00000 39 -20.1057 2.00000 40 -20.0217 2.00000 41 -14.6238 2.00000 42 -14.2826 2.00000 43 -14.2650 2.00000 44 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-4.2222 2.00000 146 -4.1562 2.00000 147 -3.9241 2.00000 148 -3.8951 2.00000 149 -3.7701 2.00000 150 -3.7681 2.00000 151 -3.6729 2.00000 152 -3.6645 2.00000 153 -3.4649 2.00000 154 -3.3903 2.00000 155 -2.4702 2.00000 156 -2.3945 2.00000 157 -2.2077 2.00000 158 -2.1166 2.00000 159 -1.9077 1.97820 160 -1.8753 1.83194 161 -1.8124 0.68870 162 -0.6142 0.00000 163 -0.0526 0.00000 164 -0.0360 0.00000 165 0.6388 0.00000 166 1.0146 0.00000 167 1.4414 0.00000 168 1.5552 0.00000 169 1.7358 0.00000 170 1.8290 0.00000 171 2.0495 0.00000 172 2.1560 0.00000 173 2.4249 0.00000 174 2.4813 0.00000 175 2.6628 0.00000 176 2.6825 0.00000 177 2.7928 0.00000 178 2.8951 0.00000 179 2.9793 0.00000 180 3.0644 0.00000 181 3.0792 0.00000 182 3.1884 0.00000 183 3.2111 0.00000 184 3.3119 0.00000 185 3.3757 0.00000 186 3.4928 0.00000 187 3.5301 0.00000 188 3.6336 0.00000 189 3.6404 0.00000 190 3.7921 0.00000 191 3.8178 0.00000 192 4.0146 0.00000 193 4.0389 0.00000 194 4.1578 0.00000 195 4.2027 0.00000 196 4.2446 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0.004 -0.010 0.043 -0.008 0.021 -0.001 -0.012 -0.009 0.005 0.001 0.001 -0.001 0.010 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289316 Edisp (eV): -5.23814 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 78870.56241 79021.91016-85572.75202 -297.03252 551.59602 103.81888 Hartree 83665.97328 83905.18835-77967.54979 -114.89585 259.83280 85.49757 E(xc) -1469.89934 -1470.29637 -1472.84010 -0.96626 1.56723 0.16796 Local ************************159196.48531 365.05271 -740.31362 -192.12528 n-local -843.66671 -837.46993 -853.04447 -2.10264 2.02546 0.60073 augment 206.34657 210.87364 218.61293 3.03324 -4.70825 0.29588 Kinetic 6057.11236 6108.81109 6240.78811 47.30029 -69.86210 1.88280 Fock 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0.406E-05 -.671E-04 0.381E+02 0.591E+01 -.528E+01 -.447E+02 -.693E+01 0.829E+00 0.654E+01 0.102E+01 0.443E+01 0.329E-04 -.103E-03 -.429E-04 -.380E+02 0.484E+02 -.238E+03 0.418E+02 -.537E+02 0.244E+03 -.379E+01 0.538E+01 -.520E+01 0.224E-03 -.574E-04 -.354E-03 -.319E+02 0.189E+02 -.123E+02 0.382E+02 -.213E+02 0.849E+01 -.628E+01 0.237E+01 0.373E+01 0.722E-04 0.130E-03 0.156E-03 -.380E+02 0.484E+02 -.238E+03 0.418E+02 -.537E+02 0.244E+03 -.379E+01 0.538E+01 -.520E+01 0.224E-03 -.557E-04 -.354E-03 -.319E+02 0.189E+02 -.123E+02 0.382E+02 -.213E+02 0.849E+01 -.628E+01 0.237E+01 0.373E+01 0.736E-04 0.151E-03 0.197E-03 ----------------------------------------------------------------------------------------------- 0.207E+02 0.544E+02 0.101E+03 0.362E-12 0.338E-12 0.324E-11 -.207E+02 -.544E+02 -.101E+03 0.127E-01 0.997E-02 0.191E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.07466 9.79412 15.12210 -0.027678 0.004732 0.013926 3.46942 4.84383 15.12210 -0.027678 0.004732 0.013926 6.90361 9.12210 21.19050 -0.020757 -0.003519 -0.040488 3.29838 4.17181 21.19050 -0.020757 -0.003519 -0.040488 3.16975 8.14465 18.88163 -0.046448 0.098378 -0.052394 3.83913 1.62615 12.60247 -0.039186 0.024982 -0.037175 6.77498 3.19436 18.88163 -0.046448 0.098378 -0.052394 0.23389 6.57645 12.60247 -0.039186 0.024982 -0.037175 0.81377 2.38922 18.71538 -0.003019 0.007243 0.016131 6.37977 7.58008 12.38011 0.034442 -0.039648 0.004756 4.41901 7.33952 18.71538 -0.003019 0.007243 0.016131 2.77454 2.62978 12.38011 0.034442 -0.039648 0.004756 3.22803 8.78301 20.29943 0.022720 -0.013422 -0.024200 3.85205 0.54233 11.65150 0.008868 0.009882 0.026733 6.83326 3.83271 20.29943 0.022720 -0.013422 -0.024200 0.24681 5.49262 11.65150 0.008868 0.009882 0.026733 3.06800 9.20574 17.90442 0.004812 -0.060797 0.068085 3.61152 1.02274 14.03855 0.010127 -0.008368 0.004209 6.67323 4.25545 17.90442 0.004812 -0.060797 0.068085 0.00629 5.97303 14.03855 0.010127 -0.008368 0.004209 2.01080 7.21349 18.87914 -0.001253 -0.009934 0.037688 5.17345 2.33621 12.69342 0.007113 -0.004552 0.009585 5.61604 2.26320 18.87914 -0.001253 -0.009934 0.037688 1.56821 7.28651 12.69342 0.007113 -0.004552 0.009585 1.27196 0.75475 16.41865 -0.008063 0.014123 0.016301 5.38613 8.89296 14.31228 -0.019848 -0.006311 -0.034459 4.87719 5.70504 16.41865 -0.008063 0.014123 0.016301 1.78090 3.94267 14.31228 -0.019848 -0.006311 -0.034459 2.05371 5.01579 16.81281 0.009665 0.006336 -0.021610 4.86203 4.75490 13.73206 0.003926 -0.047547 -0.028387 5.65894 0.06549 16.81281 0.009665 0.006336 -0.021610 1.25680 9.70519 13.73206 0.003926 -0.047547 -0.028387 0.53466 7.81008 15.83746 0.005186 0.007087 0.000831 6.62304 1.92892 14.72297 -0.013595 0.012156 -0.059221 4.13990 2.85978 15.83746 0.005186 0.007087 0.000831 3.01780 6.87922 14.72297 -0.013595 0.012156 -0.059221 1.17218 0.61678 20.57906 0.038446 -0.009031 0.001007 1.29870 7.95912 21.92696 -0.010273 -0.030948 0.041772 4.77741 5.56707 20.57906 0.038446 -0.009031 0.001007 4.90394 3.00883 21.92696 -0.010273 -0.030948 0.041772 1.68546 5.41360 20.76833 -0.022430 -0.005134 0.000971 2.01132 2.73547 22.07826 -0.037712 -0.018379 -0.014734 5.29069 0.46330 20.76833 -0.022430 -0.005134 0.000971 5.61656 7.68577 22.07826 -0.037712 -0.018379 -0.014734 3.40195 5.08470 23.13955 -0.034302 0.023849 0.042851 3.24615 3.22405 19.43574 0.007347 0.008236 0.028476 7.00718 0.13440 23.13955 -0.034302 0.023849 0.042851 6.85138 8.17435 19.43574 0.007347 0.008236 0.028476 0.98719 1.36945 17.12143 0.013365 -0.013158 -0.023708 5.70364 8.37165 13.47299 0.008273 0.022219 0.025300 4.59242 6.31975 17.12143 0.013365 -0.013158 -0.023708 2.09841 3.42136 13.47299 0.008273 0.022219 0.025300 1.94290 0.17464 16.83175 0.004727 -0.007550 0.004166 4.70530 9.58129 14.04385 0.024882 -0.010088 -0.000404 5.54813 5.12494 16.83175 0.004727 -0.007550 0.004166 1.10006 4.63099 14.04385 0.024882 -0.010088 -0.000404 1.37491 4.42859 16.42411 -0.022319 0.000971 0.008204 5.73845 5.22878 13.82295 0.000141 -0.000260 -0.002602 4.98015 9.37889 16.42411 -0.022319 0.000971 0.008204 2.13322 0.27849 13.82295 0.000141 -0.000260 -0.002602 1.63388 5.90088 16.79650 -0.003253 0.008112 -0.003284 4.99191 3.96624 13.13422 -0.015305 0.010079 0.022427 5.23912 0.95059 16.79650 -0.003253 0.008112 -0.003284 1.38667 8.91653 13.13422 -0.015305 0.010079 0.022427 1.48448 7.79739 15.56256 0.000113 0.006221 -0.002965 6.05926 2.04143 13.84252 0.018979 -0.010028 0.036786 5.08972 2.84709 15.56256 0.000113 0.006221 -0.002965 2.45403 6.99172 13.84252 0.018979 -0.010028 0.036786 0.16884 7.10789 15.18330 0.004139 -0.010587 -0.006548 0.23661 2.43958 14.55746 -0.010222 -0.005336 0.011684 3.77407 2.15759 15.18330 0.004139 -0.010587 -0.006548 3.84184 7.38987 14.55746 -0.010222 -0.005336 0.011684 0.98498 1.21160 19.77482 0.015544 0.007878 0.006548 1.19412 7.00259 21.70164 0.009063 -0.035051 -0.023850 4.59022 6.16190 19.77482 0.015544 0.007878 0.006548 4.79935 2.05229 21.70164 0.009063 -0.035051 -0.023850 1.98864 0.08633 20.34591 -0.004418 0.019443 -0.004592 2.10670 8.21402 21.38594 0.017481 0.006879 -0.013641 5.59388 5.03663 20.34591 -0.004418 0.019443 -0.004592 5.71193 3.26372 21.38594 0.017481 0.006879 -0.013641 0.88548 4.84031 20.53553 0.032330 0.012079 0.014354 1.15876 3.06931 22.40582 -0.002196 0.002803 -0.016277 4.49072 9.79061 20.53553 0.032330 0.012079 0.014354 4.76400 8.01960 22.40582 -0.002196 0.002803 -0.016277 1.83738 6.01190 19.96531 0.019008 0.009891 0.003957 1.75760 1.92689 21.53872 -0.001425 0.024781 0.010682 5.44261 1.06161 19.96531 0.019008 0.009891 0.003957 5.36283 6.87718 21.53872 -0.001425 0.024781 0.010682 2.65794 5.50833 23.60420 0.044155 -0.027464 -0.048970 2.44180 3.09149 18.88118 0.013156 0.016884 0.004094 6.26318 0.55803 23.60420 0.044155 -0.027464 -0.048970 6.04703 8.04178 18.88118 0.013156 0.016884 0.004094 0.21470 9.41658 23.76623 0.003113 0.007073 0.001429 0.44874 7.86609 18.94880 -0.037415 0.004795 -0.003448 3.81994 4.46628 23.76623 0.003113 0.007073 0.001429 4.05398 2.91579 18.94880 -0.037415 0.004795 -0.003448 ----------------------------------------------------------------------------------- total drift: -0.004035 0.000310 0.003899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5956516821 eV energy without entropy= -504.5823463161 energy(sigma->0) = -504.58899900 d Force = 0.4290147E-03[ 0.322E-04, 0.826E-03] d Energy = 0.4247286E-03 0.429E-05 d Force =-0.6318308E+01[-0.630E+01,-0.633E+01] d Ewald =-0.6318305E+01-0.248E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3214186E-02 (-0.1857926E+00) number of electron 319.9999992 magnetization augmentation part 24.2832607 magnetization free energy = -0.499354304330E+03 energy without entropy= -0.499342288014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4208869E-02 (-0.3986951E-02) number of electron 319.9999992 magnetization augmentation part 24.2667015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 0.7195 free energy = -0.499358513200E+03 energy without entropy= -0.499341717264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1181020E-02 (-0.2419407E-03) number of electron 319.9999992 magnetization augmentation part 24.2988552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6727 1.0866 0.2588 free energy = -0.499359694220E+03 energy without entropy= -0.499353863828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1981813E-02 (-0.9852918E-04) number of electron 319.9999992 magnetization augmentation part 24.2823568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 2.0257 0.9559 0.2627 free energy = -0.499357712407E+03 energy without entropy= -0.499345309479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5542849E-04 (-0.6341218E-04) number of electron 319.9999992 magnetization augmentation part 24.2772370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 2.1210 0.9433 0.9433 0.2678 free energy = -0.499357767836E+03 energy without entropy= -0.499343528923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3777087E-04 (-0.4054365E-04) number of electron 319.9999992 magnetization augmentation part 24.2818673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 2.1622 0.9878 0.9878 0.2704 0.3069 free energy = -0.499357730065E+03 energy without entropy= -0.499345005377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1416484E-04 (-0.2046414E-04) number of electron 319.9999992 magnetization augmentation part 24.2820352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 2.3273 1.2078 1.2078 0.8500 0.2671 0.2671 free energy = -0.499357715900E+03 energy without entropy= -0.499345073273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2624412E-05 (-0.1112324E-05) number of electron 319.9999992 magnetization augmentation part 24.2820352 magnetization free energy = -0.499357713275E+03 energy without entropy= -0.499344457495E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5449 2 -41.5449 3 -44.5278 4 -44.5278 5 -99.8486 6 -96.0027 7 -99.8486 8 -96.0030 9 -79.6412 10 -75.6936 11 -79.6412 12 -75.6934 13 -79.8557 14 -75.2937 15 -79.8557 16 -75.2941 17 -79.1794 18 -76.1492 19 -79.1794 20 -76.1492 21 -79.5246 22 -75.9343 23 -79.5246 24 -75.9345 25 -78.3573 26 -77.0435 27 -78.3573 28 -77.0435 29 -78.5798 30 -76.5405 31 -78.5798 32 -76.5405 33 -77.5025 34 -77.3547 35 -77.5025 36 -77.3547 37 -80.5766 38 -80.6006 39 -80.5766 40 -80.6006 41 -80.4507 42 -80.8273 43 -80.4507 44 -80.8273 45 -81.7213 46 -79.7764 47 -81.7213 48 -79.7764 49 -42.2792 50 -39.4977 51 -42.2792 52 -39.4978 53 -42.0953 54 -40.2262 55 -42.0953 56 -40.2262 57 -42.3322 58 -39.7701 59 -42.3322 60 -39.7701 61 -42.2888 62 -39.7309 63 -42.2888 64 -39.7309 65 -41.2177 66 -39.6247 67 -41.2177 68 -39.6247 69 -40.1783 70 -41.0992 71 -40.1783 72 -41.0992 73 -43.3669 74 -44.1674 75 -43.3669 76 -44.1674 77 -43.8449 78 -43.7812 79 -43.8449 80 -43.7812 81 -43.4817 82 -44.9280 83 -43.4817 84 -44.9280 85 -43.3966 86 -43.8260 87 -43.3966 88 -43.8260 89 -45.5899 90 -43.1646 91 -45.5899 92 -43.1646 93 -45.4628 94 -43.0252 95 -45.4628 96 -43.0252 E-fermi : -1.8220 XC(G=0): -4.3270 alpha+bet : -3.1374 Fermi energy: -1.8219903926 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2827 2.00000 2 -28.2656 2.00000 3 -26.3978 2.00000 4 -26.3907 2.00000 5 -25.6225 2.00000 6 -25.5797 2.00000 7 -25.3829 2.00000 8 -25.3468 2.00000 9 -25.2052 2.00000 10 -25.0539 2.00000 11 -24.9179 2.00000 12 -24.9162 2.00000 13 -24.4432 2.00000 14 -24.4414 2.00000 15 -24.4141 2.00000 16 -24.3936 2.00000 17 -24.1275 2.00000 18 -24.1263 2.00000 19 -24.0971 2.00000 20 -24.0902 2.00000 21 -23.9321 2.00000 22 -23.8201 2.00000 23 -23.3363 2.00000 24 -23.3217 2.00000 25 -23.1048 2.00000 26 -23.0914 2.00000 27 -22.1771 2.00000 28 -22.1730 2.00000 29 -21.8212 2.00000 30 -21.8201 2.00000 31 -21.5702 2.00000 32 -21.4846 2.00000 33 -21.2221 2.00000 34 -21.1266 2.00000 35 -20.3311 2.00000 36 -20.2883 2.00000 37 -20.2671 2.00000 38 -20.2325 2.00000 39 -20.0975 2.00000 40 -20.0139 2.00000 41 -14.6292 2.00000 42 -14.2881 2.00000 43 -14.2707 2.00000 44 -14.2066 2.00000 45 -13.6404 2.00000 46 -13.4749 2.00000 47 -13.2738 2.00000 48 -13.1977 2.00000 49 -13.1455 2.00000 50 -12.8283 2.00000 51 -12.7866 2.00000 52 -12.6493 2.00000 53 -12.5448 2.00000 54 -12.5017 2.00000 55 -11.8619 2.00000 56 -11.6946 2.00000 57 -11.5251 2.00000 58 -11.4387 2.00000 59 -11.3838 2.00000 60 -11.3140 2.00000 61 -11.2665 2.00000 62 -11.1253 2.00000 63 -11.0437 2.00000 64 -10.9789 2.00000 65 -10.8162 2.00000 66 -10.7734 2.00000 67 -10.6085 2.00000 68 -10.5740 2.00000 69 -10.4458 2.00000 70 -10.3372 2.00000 71 -10.1976 2.00000 72 -10.0673 2.00000 73 -10.0107 2.00000 74 -9.9620 2.00000 75 -9.9361 2.00000 76 -9.9139 2.00000 77 -9.8708 2.00000 78 -9.7556 2.00000 79 -9.6515 2.00000 80 -9.5595 2.00000 81 -9.5476 2.00000 82 -9.4987 2.00000 83 -9.4320 2.00000 84 -9.3993 2.00000 85 -9.1450 2.00000 86 -8.6815 2.00000 87 -8.6606 2.00000 88 -8.5012 2.00000 89 -8.4848 2.00000 90 -8.3724 2.00000 91 -8.3191 2.00000 92 -8.2757 2.00000 93 -8.2266 2.00000 94 -8.1816 2.00000 95 -8.1347 2.00000 96 -8.1186 2.00000 97 -7.9785 2.00000 98 -7.9732 2.00000 99 -7.8850 2.00000 100 -7.8001 2.00000 101 -7.7775 2.00000 102 -7.7597 2.00000 103 -7.7182 2.00000 104 -7.7092 2.00000 105 -7.6449 2.00000 106 -7.6352 2.00000 107 -7.6281 2.00000 108 -7.5669 2.00000 109 -7.5498 2.00000 110 -7.4966 2.00000 111 -7.4881 2.00000 112 -7.4487 2.00000 113 -7.4255 2.00000 114 -7.2211 2.00000 115 -7.0964 2.00000 116 -6.9386 2.00000 117 -6.7738 2.00000 118 -6.7355 2.00000 119 -6.7010 2.00000 120 -6.6774 2.00000 121 -6.6230 2.00000 122 -6.5802 2.00000 123 -6.5119 2.00000 124 -6.4206 2.00000 125 -6.2608 2.00000 126 -6.0931 2.00000 127 -6.0104 2.00000 128 -5.9756 2.00000 129 -5.9097 2.00000 130 -5.9060 2.00000 131 -5.8581 2.00000 132 -5.7776 2.00000 133 -5.3942 2.00000 134 -5.3271 2.00000 135 -5.2410 2.00000 136 -5.1984 2.00000 137 -5.0051 2.00000 138 -4.9481 2.00000 139 -4.8616 2.00000 140 -4.7232 2.00000 141 -4.5365 2.00000 142 -4.4417 2.00000 143 -4.3951 2.00000 144 -4.2924 2.00000 145 -4.2192 2.00000 146 -4.1550 2.00000 147 -3.9204 2.00000 148 -3.8930 2.00000 149 -3.7682 2.00000 150 -3.7646 2.00000 151 -3.6683 2.00000 152 -3.6604 2.00000 153 -3.4623 2.00000 154 -3.3877 2.00000 155 -2.4655 2.00000 156 -2.3910 2.00000 157 -2.2041 2.00000 158 -2.1130 2.00000 159 -1.9031 1.97820 160 -1.8709 1.83330 161 -1.8076 0.68480 162 -0.6069 0.00000 163 -0.0476 0.00000 164 -0.0359 0.00000 165 0.6413 0.00000 166 1.0149 0.00000 167 1.4466 0.00000 168 1.5595 0.00000 169 1.7381 0.00000 170 1.8355 0.00000 171 2.0465 0.00000 172 2.1548 0.00000 173 2.4267 0.00000 174 2.4787 0.00000 175 2.6606 0.00000 176 2.6833 0.00000 177 2.7953 0.00000 178 2.8928 0.00000 179 2.9733 0.00000 180 3.0613 0.00000 181 3.0789 0.00000 182 3.1831 0.00000 183 3.2043 0.00000 184 3.3106 0.00000 185 3.3723 0.00000 186 3.4839 0.00000 187 3.5279 0.00000 188 3.6361 0.00000 189 3.6362 0.00000 190 3.7850 0.00000 191 3.8166 0.00000 192 4.0122 0.00000 193 4.0349 0.00000 194 4.1525 0.00000 195 4.1955 0.00000 196 4.2394 0.00000 197 4.3079 0.00000 198 4.3602 0.00000 199 4.4877 0.00000 200 4.5457 0.00000 201 4.5914 0.00000 202 4.7341 0.00000 203 4.9091 0.00000 204 4.9163 0.00000 205 5.0013 0.00000 206 5.0407 0.00000 207 5.0986 0.00000 208 5.2314 0.00000 209 5.3284 0.00000 210 5.3355 0.00000 211 5.3970 0.00000 212 5.4104 0.00000 213 5.4627 0.00000 214 5.6071 0.00000 215 5.6202 0.00000 216 5.6370 0.00000 217 5.7090 0.00000 218 5.7168 0.00000 219 5.7721 0.00000 220 5.8669 0.00000 221 5.8854 0.00000 222 5.9341 0.00000 223 5.9644 0.00000 224 6.0233 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2762 2.00000 2 -28.2676 2.00000 3 -26.3959 2.00000 4 -26.3923 2.00000 5 -25.6124 2.00000 6 -25.5911 2.00000 7 -25.3745 2.00000 8 -25.3572 2.00000 9 -25.1696 2.00000 10 -25.0896 2.00000 11 -24.9324 2.00000 12 -24.9319 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Kinetic 6057.56961 6108.11872 6241.30680 47.43055 -69.60904 1.91125 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68532 -6.73047 -5.85631 0.04069 0.13154 -0.07231 ------------------------------------------------------------------------------------- Total 2.42871 -3.10763 -3.24058 0.25906 0.15753 0.01175 in kB 2.09646 -2.68251 -2.79728 0.22362 0.13598 0.01014 external pressure = -1.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) 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----------------------------------------------------------------------------------- 7.07264 9.79518 15.12260 -0.021014 -0.004487 0.006445 3.46740 4.84489 15.12260 -0.021014 -0.004487 0.006445 6.90519 9.12401 21.18927 -0.018639 -0.014221 -0.025662 3.29995 4.17372 21.18927 -0.018639 -0.014221 -0.025662 3.17018 8.14645 18.88282 -0.035275 -0.012681 0.013333 3.83777 1.62510 12.60283 0.006083 0.004242 -0.011747 6.77541 3.19615 18.88282 -0.035275 -0.012681 0.013333 0.23253 6.57539 12.60283 0.006083 0.004242 -0.011747 0.81484 2.39047 18.71735 -0.019259 0.022433 0.011994 6.37826 7.57699 12.37960 0.003401 -0.010629 -0.004112 4.42008 7.34077 18.71735 -0.019259 0.022433 0.011994 2.77303 2.62670 12.37960 0.003401 -0.010629 -0.004112 3.22877 8.78437 20.30100 0.021699 -0.015468 -0.030943 3.85224 0.53956 11.65423 0.006136 -0.001812 0.012529 6.83400 3.83407 20.30100 0.021699 -0.015468 -0.030943 0.24701 5.48985 11.65423 0.006136 -0.001812 0.012529 3.06860 9.20664 17.90738 -0.006359 0.005061 -0.000027 3.61117 1.02279 14.04023 0.005779 -0.006281 0.007621 6.67384 4.25634 17.90738 -0.006359 0.005061 -0.000027 0.00594 5.97309 14.04023 0.005779 -0.006281 0.007621 2.01171 7.21346 18.87990 0.024294 0.018635 0.039405 5.17179 2.33592 12.69375 0.001355 -0.003950 0.001780 5.61695 2.26317 18.87990 0.024294 0.018635 0.039405 1.56656 7.28622 12.69375 0.001355 -0.003950 0.001780 1.27001 0.75420 16.42092 0.000715 -0.002951 0.009145 5.38537 8.89086 14.31078 -0.005576 -0.000948 -0.005206 4.87525 5.70450 16.42092 0.000715 -0.002951 0.009145 1.78014 3.94056 14.31078 -0.005576 -0.000948 -0.005206 2.04964 5.01932 16.80968 0.008301 0.014907 -0.022364 4.86248 4.75252 13.73437 0.004821 -0.030150 -0.015022 5.65487 0.06902 16.80968 0.008301 0.014907 -0.022364 1.25725 9.70282 13.73437 0.004821 -0.030150 -0.015022 0.53421 7.80942 15.83875 -0.002772 -0.007129 -0.007003 6.62273 1.92929 14.72139 0.004271 -0.002385 -0.018781 4.13944 2.85912 15.83875 -0.002772 -0.007129 -0.007003 3.01750 6.87958 14.72139 0.004271 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5.12391 16.83288 -0.001815 -0.000315 -0.002151 1.10038 4.62964 14.04359 0.010559 -0.001895 -0.011480 1.37332 4.42765 16.42363 -0.023662 0.000291 0.007052 5.73865 5.22738 13.82503 -0.004449 -0.003034 -0.003776 4.97855 9.37795 16.42363 -0.023662 0.000291 0.007052 2.13341 0.27708 13.82503 -0.004449 -0.003034 -0.003776 1.62700 5.90332 16.78626 0.001206 -0.000024 -0.000106 4.99227 3.96451 13.13588 -0.015165 0.000298 0.017338 5.23224 0.95303 16.78626 0.001206 -0.000024 -0.000106 1.38704 8.91481 13.13588 -0.015165 0.000298 0.017338 1.48371 7.79879 15.56306 0.001084 0.009118 -0.006125 6.05920 2.04082 13.84266 0.002986 -0.001234 0.006191 5.08894 2.84850 15.56306 0.001084 0.009118 -0.006125 2.45397 6.99111 13.84266 0.002986 -0.001234 0.006191 0.16908 7.10663 15.18323 0.008215 0.000973 -0.000061 0.23673 2.43915 14.55639 -0.005850 0.000480 0.005758 3.77431 2.15634 15.18323 0.008215 0.000973 -0.000061 3.84196 7.38944 14.55639 -0.005850 0.000480 0.005758 0.98664 1.21235 19.77503 0.016644 0.005923 0.015069 1.19639 7.00281 21.70007 0.004497 -0.023206 -0.016203 4.59187 6.16264 19.77503 0.016644 0.005923 0.015069 4.80162 2.05252 21.70007 0.004497 -0.023206 -0.016203 1.99069 0.08671 20.34647 -0.012345 0.026757 0.001317 2.10715 8.21501 21.38563 0.024314 0.011699 -0.009600 5.59593 5.03700 20.34647 -0.012345 0.026757 0.001317 5.71238 3.26471 21.38563 0.024314 0.011699 -0.009600 0.88754 4.84085 20.53413 0.040817 0.024644 0.021439 1.15819 3.07122 22.40127 -0.017033 0.009661 -0.010310 4.49277 9.79114 20.53413 0.040817 0.024644 0.021439 4.76343 8.02151 22.40127 -0.017033 0.009661 -0.010310 1.84091 6.01356 19.96591 0.010518 0.007583 0.002313 1.75897 1.92784 21.53751 0.000636 0.025708 0.015934 5.44615 1.06326 19.96591 0.010518 0.007583 0.002313 5.36421 6.87814 21.53751 0.000636 0.025708 0.015934 2.65957 5.51011 23.60252 0.013318 -0.011084 -0.027550 2.44206 3.09091 18.88210 0.032586 0.020361 0.021168 6.26481 0.55982 23.60252 0.013318 -0.011084 -0.027550 6.04730 8.04120 18.88210 0.032586 0.020361 0.021168 0.21067 9.41279 23.76649 0.003070 0.007445 0.004427 0.44957 7.86562 18.94776 -0.040328 0.007630 0.003282 3.81591 4.46250 23.76649 0.003070 0.007445 0.004427 4.05480 2.91532 18.94776 -0.040328 0.007630 0.003282 ----------------------------------------------------------------------------------- total drift: -0.003401 -0.001000 -0.011959 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5973684087 eV energy without entropy= -504.5841126278 energy(sigma->0) = -504.59074052 d Force = 0.1699561E-02[ 0.953E-03, 0.245E-02] d Energy = 0.1716727E-02-0.172E-04 d Force =-0.7374715E+01[-0.735E+01,-0.740E+01] d Ewald =-0.7374706E+01-0.975E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001717 1 .order -0.001700 -0.002447 -0.000953 (g-gl).g = 0.759E-02 g.g = 0.750E-02 gl.gl = 0.658E-02 g(Force) = 0.750E-02 g(Stress)= 0.000E+00 ortho = 0.111E-03 gamma = 1.15416 trial = 0.32083 opt step = 0.52537 (harmonic = 0.52537) maximal distance =0.00579415 next E = -504.597655 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1986643E-02 (-0.7552265E-01) number of electron 319.9999990 magnetization augmentation part 24.2833331 magnetization free energy = -0.499355729257E+03 energy without entropy= -0.499343681543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1785392E-02 (-0.1630697E-02) number of electron 319.9999990 magnetization augmentation part 24.2711082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6627 0.6627 free energy = -0.499357514649E+03 energy without entropy= -0.499341802121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3912510E-03 (-0.1043691E-03) number of electron 319.9999990 magnetization augmentation part 24.2935322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6608 1.0786 0.2429 free energy = -0.499357905900E+03 energy without entropy= -0.499349767289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8056311E-03 (-0.3952463E-04) number of electron 319.9999990 magnetization augmentation part 24.2818585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0785 2.0347 0.9586 0.2421 free energy = -0.499357100269E+03 energy without entropy= -0.499344464911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1119213E-04 (-0.2495313E-04) number of electron 319.9999990 magnetization augmentation part 24.2801971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 2.1178 0.9850 0.9850 0.2440 free energy = -0.499357111461E+03 energy without entropy= -0.499343827170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3830057E-05 (-0.1001620E-04) number of electron 319.9999990 magnetization augmentation part 24.2817652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 2.1693 1.0157 1.0157 0.2440 0.3746 free energy = -0.499357107631E+03 energy without entropy= -0.499344354113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2921297E-05 (-0.7712882E-05) number of electron 319.9999990 magnetization augmentation part 24.2817652 magnetization free energy = -0.499357104710E+03 energy without entropy= -0.499344382068E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5497 2 -41.5497 3 -44.5288 4 -44.5288 5 -99.8532 6 -95.9998 7 -99.8532 8 -96.0004 9 -79.6428 10 -75.6960 11 -79.6428 12 -75.6950 13 -79.8600 14 -75.2914 15 -79.8600 16 -75.2928 17 -79.1930 18 -76.1458 19 -79.1930 20 -76.1459 21 -79.5255 22 -75.9282 23 -79.5255 24 -75.9292 25 -78.3627 26 -77.0458 27 -78.3627 28 -77.0458 29 -78.5819 30 -76.5398 31 -78.5819 32 -76.5399 33 -77.5026 34 -77.3588 35 -77.5026 36 -77.3588 37 -80.5776 38 -80.5980 39 -80.5776 40 -80.5980 41 -80.4520 42 -80.8234 43 -80.4520 44 -80.8234 45 -81.7194 46 -79.7778 47 -81.7194 48 -79.7778 49 -42.2858 50 -39.5027 51 -42.2858 52 -39.5025 53 -42.1003 54 -40.2316 55 -42.1003 56 -40.2317 57 -42.3362 58 -39.7679 59 -42.3362 60 -39.7679 61 -42.2856 62 -39.7298 63 -42.2855 64 -39.7299 65 -41.2206 66 -39.6348 67 -41.2206 68 -39.6349 69 -40.1704 70 -41.1025 71 -40.1703 72 -41.1026 73 -43.3664 74 -44.1625 75 -43.3664 76 -44.1625 77 -43.8436 78 -43.7814 79 -43.8436 80 -43.7814 81 -43.4818 82 -44.9272 83 -43.4818 84 -44.9272 85 -43.3956 86 -43.8223 87 -43.3956 88 -43.8223 89 -45.5953 90 -43.1613 91 -45.5953 92 -43.1613 93 -45.4617 94 -43.0252 95 -45.4617 96 -43.0252 E-fermi : -1.8199 XC(G=0): -4.3268 alpha+bet : -3.1374 Fermi energy: -1.8198988271 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2887 2.00000 2 -28.2716 2.00000 3 -26.3984 2.00000 4 -26.3913 2.00000 5 -25.6213 2.00000 6 -25.5781 2.00000 7 -25.3812 2.00000 8 -25.3453 2.00000 9 -25.2056 2.00000 10 -25.0533 2.00000 11 -24.9170 2.00000 12 -24.9159 2.00000 13 -24.4461 2.00000 14 -24.4437 2.00000 15 -24.4141 2.00000 16 -24.3936 2.00000 17 -24.1382 2.00000 18 -24.1298 2.00000 19 -24.1029 2.00000 20 -24.0884 2.00000 21 -23.9369 2.00000 22 -23.8222 2.00000 23 -23.3382 2.00000 24 -23.3235 2.00000 25 -23.1100 2.00000 26 -23.0969 2.00000 27 -22.1770 2.00000 28 -22.1727 2.00000 29 -21.8265 2.00000 30 -21.8257 2.00000 31 -21.5742 2.00000 32 -21.4887 2.00000 33 -21.2210 2.00000 34 -21.1256 2.00000 35 -20.3341 2.00000 36 -20.2896 2.00000 37 -20.2657 2.00000 38 -20.2331 2.00000 39 -20.0932 2.00000 40 -20.0096 2.00000 41 -14.6325 2.00000 42 -14.2903 2.00000 43 -14.2730 2.00000 44 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0.00000 197 4.3088 0.00000 198 4.3577 0.00000 199 4.4853 0.00000 200 4.5486 0.00000 201 4.5900 0.00000 202 4.7328 0.00000 203 4.9102 0.00000 204 4.9173 0.00000 205 5.0016 0.00000 206 5.0412 0.00000 207 5.0987 0.00000 208 5.2324 0.00000 209 5.3282 0.00000 210 5.3353 0.00000 211 5.3978 0.00000 212 5.4082 0.00000 213 5.4622 0.00000 214 5.6072 0.00000 215 5.6206 0.00000 216 5.6366 0.00000 217 5.7089 0.00000 218 5.7152 0.00000 219 5.7719 0.00000 220 5.8649 0.00000 221 5.8882 0.00000 222 5.9327 0.00000 223 5.9651 0.00000 224 6.0230 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2822 2.00000 2 -28.2737 2.00000 3 -26.3965 2.00000 4 -26.3929 2.00000 5 -25.6111 2.00000 6 -25.5896 2.00000 7 -25.3730 2.00000 8 -25.3557 2.00000 9 -25.1699 2.00000 10 -25.0892 2.00000 11 -24.9320 2.00000 12 -24.9311 2.00000 13 -24.4979 2.00000 14 -24.4889 2.00000 15 -24.4082 2.00000 16 -24.3979 2.00000 17 -24.1938 2.00000 18 -24.1856 2.00000 19 -24.0041 2.00000 20 -23.9754 2.00000 21 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3.81334 4.46008 23.76666 0.001529 0.009670 0.003617 4.05533 2.91502 18.94709 -0.042264 0.009461 0.007572 ----------------------------------------------------------------------------------- total drift: 0.000617 0.000791 -0.002788 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5977173184 eV energy without entropy= -504.5849946765 energy(sigma->0) = -504.59135600 d Force = 0.3274542E-03[ 0.477E-04, 0.607E-03] d Energy = 0.3489097E-03-0.215E-04 d Force =-0.4675921E+01[-0.467E+01,-0.469E+01] d Ewald =-0.4675919E+01-0.167E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2265276E-02 (-0.1336558E+00) number of electron 319.9999988 magnetization augmentation part 24.2869061 magnetization free energy = -0.499354842355E+03 energy without entropy= -0.499343059227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2981662E-02 (-0.2862019E-02) number of electron 319.9999988 magnetization augmentation part 24.2733585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7498 0.7498 free energy = -0.499357824017E+03 energy without entropy= -0.499342004353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8767255E-03 (-0.1723598E-03) number of electron 319.9999988 magnetization augmentation part 24.3003290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6888 1.1127 0.2649 free energy = -0.499358700743E+03 energy without entropy= -0.499352210523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1432695E-02 (-0.7286996E-04) number of electron 319.9999988 magnetization augmentation part 24.2852820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0908 2.0563 0.9548 0.2612 free energy = -0.499357268048E+03 energy without entropy= -0.499344841078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2407059E-04 (-0.4076284E-04) number of electron 319.9999988 magnetization augmentation part 24.2827763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0925 2.1674 0.9689 0.9689 0.2647 free energy = -0.499357292119E+03 energy without entropy= -0.499343872054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1824255E-04 (-0.7811829E-05) number of electron 319.9999988 magnetization augmentation part 24.2855889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 2.2297 0.2649 0.9842 0.9842 0.7304 free energy = -0.499357273876E+03 energy without entropy= -0.499344824880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9329196E-06 (-0.7818229E-05) number of electron 319.9999988 magnetization augmentation part 24.2855889 magnetization free energy = -0.499357274809E+03 energy without entropy= -0.499344655402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5523 2 -41.5523 3 -44.5368 4 -44.5368 5 -99.8542 6 -95.9965 7 -99.8542 8 -95.9955 9 -79.6437 10 -75.6899 11 -79.6437 12 -75.6920 13 -79.8639 14 -75.2918 15 -79.8639 16 -75.2888 17 -79.1804 18 -76.1383 19 -79.1804 20 -76.1382 21 -79.5402 22 -75.9273 23 -79.5402 24 -75.9253 25 -78.3629 26 -77.0449 27 -78.3629 28 -77.0450 29 -78.5807 30 -76.5377 31 -78.5807 32 -76.5375 33 -77.5010 34 -77.3596 35 -77.5010 36 -77.3595 37 -80.5835 38 -80.5963 39 -80.5835 40 -80.5963 41 -80.4624 42 -80.8250 43 -80.4624 44 -80.8250 45 -81.7197 46 -79.7897 47 -81.7197 48 -79.7897 49 -42.2893 50 -39.5031 51 -42.2893 52 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0.002508 5.45136 1.06576 19.96680 -0.007457 -0.003883 0.005183 5.36624 6.87998 21.53610 -0.005976 -0.003986 0.002508 2.66187 5.51266 23.59981 -0.022841 0.008401 -0.001415 2.44323 3.09047 18.88399 0.010611 0.017560 0.009571 6.26711 0.56237 23.59981 -0.022841 0.008401 -0.001415 6.04847 8.04076 18.88399 0.010611 0.017560 0.009571 0.20487 9.40748 23.76693 0.005523 0.003052 0.012523 0.45002 7.86510 18.94637 -0.035287 0.008642 0.004511 3.81011 4.45719 23.76693 0.005523 0.003052 0.012523 4.05526 2.91481 18.94637 -0.035287 0.008642 0.004511 ----------------------------------------------------------------------------------- total drift: 0.000441 0.001654 -0.001787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5990794062 eV energy without entropy= -504.5864599993 energy(sigma->0) = -504.59276970 d Force = 0.1340135E-02[ 0.554E-03, 0.213E-02] d Energy = 0.1362088E-02-0.220E-04 d Force =-0.8138256E+01[-0.812E+01,-0.815E+01] d Ewald =-0.8138254E+01-0.244E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001362 1 .order -0.001340 -0.002126 -0.000554 (g-gl).g = 0.538E-02 g.g = 0.571E-02 gl.gl = 0.750E-02 g(Force) = 0.571E-02 g(Stress)= 0.000E+00 ortho = 0.233E-03 gamma = 0.71818 trial = 0.36174 opt step = 0.48926 (harmonic = 0.48926) maximal distance =0.00438151 next E = -504.599155 (d E = -0.00144) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6233593E-03 (-0.1662231E-01) number of electron 319.9999988 magnetization augmentation part 24.2864008 magnetization free energy = -0.499356650517E+03 energy without entropy= -0.499344223322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3501788E-03 (-0.3586979E-03) number of electron 319.9999988 magnetization augmentation part 24.2833862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9069 0.9069 free energy = -0.499357000696E+03 energy without entropy= -0.499343655449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1117347E-03 (-0.1680122E-04) number of electron 319.9999988 magnetization augmentation part 24.2916845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6965 1.1155 0.2774 free energy = -0.499357112430E+03 energy without entropy= -0.499346549679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1478415E-03 (-0.8699832E-05) number of electron 319.9999988 magnetization augmentation part 24.2851009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 2.0196 0.9550 0.2350 free energy = -0.499356964589E+03 energy without entropy= -0.499344051820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7627241E-06 (-0.5384292E-05) number of electron 319.9999988 magnetization augmentation part 24.2851009 magnetization free energy = -0.499356963826E+03 energy without entropy= -0.499344385524E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5529 2 -41.5529 3 -44.5399 4 -44.5399 5 -99.8547 6 -95.9954 7 -99.8547 8 -95.9947 9 -79.6444 10 -75.6884 11 -79.6444 12 -75.6899 13 -79.8652 14 -75.2902 15 -79.8652 16 -75.2881 17 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0.029298 5.59906 5.03839 20.34756 0.026516 0.007070 -0.010049 5.71383 3.26677 21.38492 -0.013249 0.002111 0.029298 0.89220 4.84254 20.53230 -0.001600 0.007748 0.009913 1.15663 3.07484 22.39318 -0.008852 0.005947 -0.014883 4.49743 9.79283 20.53230 -0.001600 0.007748 0.009913 4.76186 8.02513 22.39318 -0.008852 0.005947 -0.014883 1.84716 6.01656 19.96698 -0.011904 -0.007331 0.006495 1.76141 1.93012 21.53588 -0.008708 -0.014606 -0.003129 5.45240 1.06626 19.96698 -0.011904 -0.007331 0.006495 5.36664 6.88042 21.53588 -0.008708 -0.014606 -0.003129 2.66232 5.51316 23.59923 -0.029557 0.012059 0.003690 2.44358 3.09044 18.88445 -0.001671 0.015745 0.001641 6.26755 0.56286 23.59923 -0.029557 0.012059 0.003690 6.04882 8.04073 18.88445 -0.001671 0.015745 0.001641 0.20373 9.40646 23.76703 0.006596 0.001065 0.015412 0.45000 7.86503 18.94612 -0.032772 0.008319 0.003391 3.80896 4.45617 23.76703 0.006596 0.001065 0.015412 4.05523 2.91473 18.94612 -0.032772 0.008319 0.003391 ----------------------------------------------------------------------------------- total drift: 0.003644 0.001741 -0.008126 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5991857470 eV energy without entropy= -504.5866074454 energy(sigma->0) = -504.59289660 d Force = 0.8975186E-04[-0.158E-04, 0.195E-03] d Energy = 0.1063408E-03-0.166E-04 d Force =-0.2861516E+01[-0.286E+01,-0.286E+01] d Ewald =-0.2861516E+01-0.268E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1635197E-02 (-0.9856662E-01) number of electron 319.9999988 magnetization augmentation part 24.2852689 magnetization free energy = -0.499355329392E+03 energy without entropy= -0.499342560102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1941873E-02 (-0.2084197E-02) number of electron 319.9999988 magnetization augmentation part 24.2887329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 0.9177 free energy = -0.499357271265E+03 energy without entropy= -0.499345729014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1672727E-03 (-0.1292889E-03) number of electron 319.9999988 magnetization augmentation part 24.2779873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6927 1.0216 0.3637 free energy = -0.499357438537E+03 energy without entropy= -0.499342392988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2273429E-03 (-0.1274777E-03) number of electron 319.9999988 magnetization augmentation part 24.2905999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 1.9363 0.9861 0.2217 free energy = -0.499357211195E+03 energy without entropy= -0.499346291663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5060470E-04 (-0.2691913E-04) number of electron 319.9999988 magnetization augmentation part 24.2854275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8983 2.0589 0.9752 0.2204 0.3386 free energy = -0.499357160590E+03 energy without entropy= -0.499344353550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3630217E-04 (-0.5181112E-04) number of electron 319.9999988 magnetization augmentation part 24.2872672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 2.3205 1.0169 1.0169 0.2158 0.2618 free energy = -0.499357124288E+03 energy without entropy= -0.499344895371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4229369E-05 (-0.3186683E-05) number of electron 319.9999988 magnetization augmentation part 24.2872672 magnetization free energy = -0.499357120058E+03 energy without entropy= -0.499344662183E+03 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0.103E+03 0.118E-11 -.121E-12 0.149E-11 -.215E+02 -.558E+02 -.103E+03 0.980E-02 -.141E-01 0.114E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.06711 9.79699 15.12374 0.002261 -0.017367 -0.007142 3.46188 4.84670 15.12374 0.002261 -0.017367 -0.007142 6.90816 9.12721 21.18583 0.000668 -0.030862 0.019486 3.30293 4.17691 21.18583 0.000668 -0.030862 0.019486 3.17087 8.14869 18.88707 0.006087 0.017517 -0.009592 3.83615 1.62204 12.60439 -0.025502 -0.023911 0.002710 6.77611 3.19840 18.88707 0.006087 0.017517 -0.009592 0.23092 6.57234 12.60439 -0.025502 -0.023911 0.002710 0.81611 2.39476 18.72251 0.016346 -0.004841 -0.009640 6.37388 7.56996 12.37784 0.009347 -0.007720 -0.002962 4.42135 7.34505 18.72251 0.016346 -0.004841 -0.009640 2.76865 2.61966 12.37784 0.009347 -0.007720 -0.002962 3.23147 8.78659 20.30353 0.007897 -0.004821 0.022650 3.85297 0.53234 11.66084 0.008053 -0.001156 0.007965 6.83670 3.83629 20.30353 0.007897 -0.004821 0.022650 0.24773 5.48263 11.66084 0.008053 -0.001156 0.007965 3.06920 9.21012 17.91303 -0.021023 -0.001718 -0.013869 3.61051 1.02272 14.04453 0.006083 -0.000234 -0.000102 6.67443 4.25983 17.91303 -0.021023 -0.001718 -0.013869 0.00527 5.97302 14.04453 0.006083 -0.000234 -0.000102 2.01495 7.21449 18.88413 -0.011519 0.001593 0.037001 5.16784 2.33509 12.69429 0.024801 0.008036 -0.004130 5.62018 2.26419 18.88413 -0.011519 0.001593 0.037001 1.56261 7.28539 12.69429 0.024801 0.008036 -0.004130 1.26544 0.75223 16.42629 -0.008865 -0.007440 -0.002206 5.38390 8.88612 14.30835 0.005720 0.016979 0.014573 4.87067 5.70252 16.42629 -0.008865 -0.007440 -0.002206 1.77867 3.93582 14.30835 0.005720 0.016979 0.014573 2.04002 5.02849 16.80077 -0.000964 -0.000809 -0.023101 4.86366 4.74641 13.74006 -0.010338 -0.001452 0.015038 5.64525 0.07819 16.80077 -0.000964 -0.000809 -0.023101 1.25843 9.69671 13.74006 -0.010338 -0.001452 0.015038 0.53283 7.80697 15.84127 0.003618 -0.005705 0.002375 6.62290 1.92923 14.71851 0.009507 -0.016006 0.010606 4.13806 2.85667 15.84127 0.003618 -0.005705 0.002375 3.01766 6.87952 14.71851 0.009507 -0.016006 0.010606 1.18073 0.62010 20.58073 -0.023154 0.000299 0.003452 1.30323 7.95734 21.92985 0.021304 -0.009246 -0.019327 4.78596 5.57040 20.58073 -0.023154 0.000299 0.003452 4.90847 3.00704 21.92985 0.021304 -0.009246 -0.019327 1.69053 5.41720 20.76850 0.044046 0.015670 0.012241 2.01151 2.73879 22.07543 -0.005186 0.038405 0.000785 5.29577 0.46691 20.76850 0.044046 0.015670 0.012241 5.61674 7.68908 22.07543 -0.005186 0.038405 0.000785 3.40602 5.08351 23.14135 -0.004299 0.008828 -0.012398 3.25098 3.22741 19.43488 -0.004119 0.016027 0.028244 7.01125 0.13322 23.14135 -0.004299 0.008828 -0.012398 6.85622 8.17770 19.43488 -0.004119 0.016027 0.028244 0.98150 1.36309 17.13201 0.004971 0.005874 -0.008528 5.70456 8.36888 13.46929 0.002660 -0.002462 -0.006279 4.58674 6.31339 17.13201 0.004971 0.005874 -0.008528 2.09933 3.41858 13.46929 0.002660 -0.002462 -0.006279 1.93796 0.17118 16.83541 0.004602 -0.003752 0.000362 4.70626 9.57696 14.04185 -0.001359 -0.002921 -0.016056 5.54319 5.12148 16.83541 0.004602 -0.003752 0.000362 1.10102 4.62666 14.04185 -0.001359 -0.002921 -0.016056 1.36842 4.42574 16.42307 -0.015049 0.012336 0.013361 5.73866 5.22368 13.82970 -0.004624 -0.005472 -0.007295 4.97366 9.37603 16.42307 -0.015049 0.012336 0.013361 2.13342 0.27339 13.82970 -0.004624 -0.005472 -0.007295 1.61071 5.90898 16.76191 -0.000688 0.005992 0.004201 4.99239 3.95963 13.14033 -0.010868 -0.013757 0.006138 5.21594 0.95869 16.76191 -0.000688 0.005992 0.004201 1.38716 8.90992 13.14033 -0.010868 -0.013757 0.006138 1.48182 7.80281 15.56381 -0.004710 0.012762 -0.009183 6.05851 2.03971 13.84190 -0.003488 0.008672 -0.014515 5.08705 2.85252 15.56381 -0.004710 0.012762 -0.009183 2.45328 6.99001 13.84190 -0.003488 0.008672 -0.014515 0.17019 7.10406 15.18318 0.002034 0.000335 -0.005942 0.23704 2.43852 14.55382 0.003226 0.008220 -0.003214 3.77542 2.15376 15.18318 0.002034 0.000335 -0.005942 3.84228 7.38882 14.55382 0.003226 0.008220 -0.003214 0.99166 1.21443 19.77662 0.016792 0.014116 0.002806 1.20176 7.00220 21.69570 -0.004870 -0.029127 -0.008212 4.59689 6.16472 19.77662 0.016792 0.014116 0.002806 4.80699 2.05191 21.69570 -0.004870 -0.029127 -0.008212 1.99542 0.08892 20.34782 0.035487 0.000530 -0.012427 2.10905 8.21797 21.38517 -0.016766 -0.004700 0.033568 5.60066 5.03922 20.34782 0.035487 0.000530 -0.012427 5.71428 3.26767 21.38517 -0.016766 -0.004700 0.033568 0.89418 4.84349 20.53193 -0.015791 0.001399 0.006002 1.15574 3.07639 22.38979 -0.014524 0.008918 -0.013380 4.49941 9.79379 20.53193 -0.015791 0.001399 0.006002 4.76098 8.02669 22.38979 -0.014524 0.008918 -0.013380 1.84934 6.01759 19.96752 -0.012620 0.004551 -0.010865 1.76218 1.93086 21.53530 -0.008279 -0.016228 -0.001765 5.45457 1.06730 19.96752 -0.012620 0.004551 -0.010865 5.36741 6.88115 21.53530 -0.008279 -0.016228 -0.001765 2.66279 5.51453 23.59796 0.008191 -0.009308 -0.020140 2.44436 3.09067 18.88554 -0.021082 0.013865 -0.008025 6.26802 0.56423 23.59796 0.008191 -0.009308 -0.020140 6.04960 8.04097 18.88554 -0.021082 0.013865 -0.008025 0.20122 9.40413 23.76754 0.007449 0.000343 0.014682 0.44933 7.86501 18.94560 -0.001465 -0.000251 -0.007952 3.80646 4.45384 23.76754 0.007449 0.000343 0.014682 4.05456 2.91471 18.94560 -0.001465 -0.000251 -0.007952 ----------------------------------------------------------------------------------- total drift: -0.000427 0.001732 0.006237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6003777491 eV energy without entropy= -504.5879198739 energy(sigma->0) = -504.59414881 d Force = 0.1160970E-02[ 0.784E-03, 0.154E-02] d Energy = 0.1192002E-02-0.310E-04 d Force =-0.8494650E+01[-0.848E+01,-0.851E+01] d Ewald =-0.8494646E+01-0.397E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001192 1 .order -0.001161 -0.001538 -0.000784 (g-gl).g = 0.433E-02 g.g = 0.407E-02 gl.gl = 0.571E-02 g(Force) = 0.407E-02 g(Stress)= 0.000E+00 ortho =-0.124E-03 gamma = 0.75879 trial = 0.38725 opt step = 0.79038 (harmonic = 0.79038) maximal distance =0.00518407 next E = -504.600755 (d E = -0.00157) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2652001E-02 (-0.1067444E+00) number of electron 319.9999988 magnetization augmentation part 24.2856279 magnetization free energy = -0.499354472287E+03 energy without entropy= -0.499341844103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2097881E-02 (-0.2235681E-02) number of electron 319.9999988 magnetization augmentation part 24.2890525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.499356570168E+03 energy without entropy= -0.499345149952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1236333E-03 (-0.5169548E-04) number of electron 319.9999988 magnetization augmentation part 24.2784422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7201 1.0199 0.4203 free energy = -0.499356693802E+03 energy without entropy= -0.499341762272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1532444E-03 (-0.3067488E-04) number of electron 319.9999988 magnetization augmentation part 24.2918591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 1.9556 0.9937 0.2223 free energy = -0.499356540557E+03 energy without entropy= -0.499346076347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1209971E-03 (-0.2139917E-04) number of electron 319.9999988 magnetization augmentation part 24.2873208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 2.2902 1.0010 1.0010 0.2229 free energy = -0.499356419560E+03 energy without entropy= -0.499344238932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2663735E-05 (-0.5120028E-05) number of electron 319.9999988 magnetization augmentation part 24.2873208 magnetization free energy = -0.499356422224E+03 energy without entropy= -0.499344098934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5537 2 -41.5537 3 -44.5473 4 -44.5473 5 -99.8542 6 -95.9983 7 -99.8542 8 -95.9984 9 -79.6474 10 -75.6828 11 -79.6474 12 -75.6825 13 -79.8642 14 -75.2807 15 -79.8642 16 -75.2811 17 -79.1892 18 -76.1434 19 -79.1892 20 -76.1434 21 -79.5315 22 -75.9411 23 -79.5315 24 -75.9414 25 -78.3652 26 -77.0426 27 -78.3652 28 -77.0426 29 -78.5795 30 -76.5393 31 -78.5795 32 -76.5393 33 -77.5050 34 -77.3560 35 -77.5050 36 -77.3560 37 -80.5950 38 -80.5894 39 -80.5950 40 -80.5894 41 -80.4746 42 -80.8260 43 -80.4746 44 -80.8260 45 -81.7154 46 -79.8127 47 -81.7154 48 -79.8127 49 -42.2876 50 -39.4905 51 -42.2876 52 -39.4905 53 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0.379E+01 -.940E-04 0.128E-03 0.474E-03 ----------------------------------------------------------------------------------------------- 0.218E+02 0.558E+02 0.104E+03 0.782E-13 0.192E-12 0.605E-12 -.218E+02 -.558E+02 -.104E+03 0.334E-02 -.257E-01 0.895E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.06541 9.79723 15.12398 0.008439 -0.017589 -0.008026 3.46018 4.84693 15.12398 0.008439 -0.017589 -0.008026 6.90884 9.12761 21.18486 0.009024 -0.031284 0.033388 3.30361 4.17731 21.18486 0.009024 -0.031284 0.033388 3.17152 8.14986 18.88795 -0.028642 -0.027262 0.022389 3.83608 1.62105 12.60541 -0.070929 -0.044260 -0.038019 6.77675 3.19956 18.88795 -0.028642 -0.027262 0.022389 0.23084 6.57134 12.60541 -0.070929 -0.044260 -0.038019 0.81623 2.39618 18.72409 0.043701 -0.015553 -0.025342 6.37240 7.56808 12.37714 0.032594 -0.022467 0.006941 4.42146 7.34647 18.72409 0.043701 -0.015553 -0.025342 2.76716 2.61779 12.37714 0.032594 -0.022467 0.006941 3.23242 8.78686 20.30422 0.008622 0.011773 0.038612 3.85327 0.52989 11.66254 0.010623 0.025184 0.032021 6.83765 3.83657 20.30422 0.008622 0.011773 0.038612 0.24803 5.48019 11.66254 0.010623 0.025184 0.032021 3.06905 9.21097 17.91463 -0.023881 0.020643 -0.040122 3.61038 1.02267 14.04576 0.009062 0.000880 0.000908 6.67429 4.26068 17.91463 -0.023881 0.020643 -0.040122 0.00514 5.97297 14.04576 0.009062 0.000880 0.000908 2.01568 7.21470 18.88617 0.002219 0.019431 0.025950 5.16682 2.33485 12.69430 0.042106 0.015915 0.001415 5.62091 2.26441 18.88617 0.002219 0.019431 0.025950 1.56159 7.28514 12.69430 0.042106 0.015915 0.001415 1.26403 0.75147 16.42766 -0.008416 -0.004736 0.009360 5.38367 8.88493 14.30817 -0.001049 0.023960 -0.004419 4.86926 5.70177 16.42766 -0.008416 -0.004736 0.009360 1.77844 3.93463 14.30817 -0.001049 0.023960 -0.004419 2.03722 5.03113 16.79769 0.003344 0.002599 -0.014858 4.86396 4.74479 13.74199 -0.016419 -0.017418 0.006499 5.64245 0.08084 16.79769 0.003344 0.002599 -0.014858 1.25872 9.69509 13.74199 -0.016419 -0.017418 0.006499 0.53241 7.80600 15.84184 0.007902 0.003299 0.011048 6.62322 1.92879 14.71816 0.003284 -0.005161 -0.010898 4.13764 2.85570 15.84184 0.007902 0.003299 0.011048 3.01799 6.87909 14.71816 0.003284 -0.005161 -0.010898 1.18254 0.62076 20.58070 -0.032468 -0.005808 0.019702 1.30434 7.95628 21.93044 0.019964 0.000248 -0.026703 4.78777 5.57106 20.58070 -0.032468 -0.005808 0.019702 4.90957 3.00599 21.93044 0.019964 0.000248 -0.026703 1.69183 5.41817 20.76833 0.056528 0.007576 0.032768 2.01128 2.73991 22.07469 0.000710 0.038555 -0.001117 5.29706 0.46788 20.76833 0.056528 0.007576 0.032768 5.61651 7.69020 22.07469 0.000710 0.038555 -0.001117 3.40750 5.08301 23.14120 -0.044884 0.031529 0.011665 3.25192 3.22820 19.43484 -0.018323 0.024596 0.042921 7.01273 0.13272 23.14120 -0.044884 0.031529 0.011665 6.85716 8.17849 19.43484 -0.018323 0.024596 0.042921 0.98044 1.36203 17.13411 0.007253 -0.000488 -0.017493 5.70486 8.36837 13.46833 0.000625 -0.003974 0.000834 4.58567 6.31232 17.13411 0.007253 -0.000488 -0.017493 2.09963 3.41808 13.46833 0.000625 -0.003974 0.000834 1.93705 0.17039 16.83616 0.000576 0.000125 -0.002678 4.70632 9.57623 14.04095 0.006947 -0.013588 -0.008348 5.54229 5.12069 16.83616 0.000576 0.000125 -0.002678 1.10108 4.62593 14.04095 0.006947 -0.013588 -0.008348 1.36680 4.42543 16.42319 -0.020092 0.008412 0.009489 5.73850 5.22249 13.83092 -0.000186 -0.002868 -0.007516 4.97203 9.37572 16.42319 -0.020092 0.008412 0.009489 2.13327 0.27220 13.83092 -0.000186 -0.002868 -0.007516 1.60604 5.91063 16.75499 0.000374 0.006985 0.005766 4.99222 3.95781 13.14162 -0.011809 0.000937 0.015932 5.21128 0.96033 16.75499 0.000374 0.006985 0.005766 1.38699 8.90810 13.14162 -0.011809 0.000937 0.015932 1.48121 7.80420 15.56388 -0.004584 0.012158 -0.009900 6.05809 2.03957 13.84120 0.007119 0.006601 0.001978 5.08644 2.85390 15.56388 -0.004584 0.012158 -0.009900 2.45285 6.98986 13.84120 0.007119 0.006601 0.001978 0.17064 7.10344 15.18318 -0.002915 -0.005689 -0.011175 0.23724 2.43855 14.55302 -0.002293 0.002952 -0.001405 3.77588 2.15314 15.18318 -0.002915 -0.005689 -0.011175 3.84247 7.38884 14.55302 -0.002293 0.002952 -0.001405 0.99347 1.21513 19.77739 0.011900 0.022073 -0.010593 1.20321 7.00154 21.69427 -0.002947 -0.026831 -0.007270 4.59870 6.16543 19.77739 0.011900 0.022073 -0.010593 4.80844 2.05124 21.69427 -0.002947 -0.026831 -0.007270 1.99708 0.08978 20.34808 0.044692 -0.006286 -0.014733 2.10952 8.21890 21.38542 -0.020904 -0.011909 0.038502 5.60232 5.04008 20.34808 0.044692 -0.006286 -0.014733 5.71475 3.26860 21.38542 -0.020904 -0.011909 0.038502 0.89624 4.84449 20.53154 -0.030677 -0.005256 0.002081 1.15482 3.07801 22.38626 -0.019826 0.011708 -0.011906 4.50148 9.79479 20.53154 -0.030677 -0.005256 0.002081 4.76005 8.02830 22.38626 -0.019826 0.011708 -0.011906 1.85160 6.01867 19.96807 -0.013478 0.016760 -0.028658 1.76298 1.93162 21.53470 -0.007800 -0.017747 0.000006 5.45684 1.06838 19.96807 -0.013478 0.016760 -0.028658 5.36822 6.88191 21.53470 -0.007800 -0.017747 0.000006 2.66328 5.51595 23.59665 0.047448 -0.031740 -0.044660 2.44517 3.09092 18.88668 -0.041410 0.011884 -0.017892 6.26851 0.56565 23.59665 0.047448 -0.031740 -0.044660 6.05041 8.04121 18.88668 -0.041410 0.011884 -0.017892 0.19862 9.40170 23.76808 0.007779 0.000431 0.013261 0.44863 7.86499 18.94506 0.031098 -0.009301 -0.019709 3.80385 4.45141 23.76808 0.007779 0.000431 0.013261 4.05387 2.91469 18.94506 0.031098 -0.009301 -0.019709 ----------------------------------------------------------------------------------- total drift: 0.000027 0.003157 0.004884 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6007505179 eV energy without entropy= -504.5884272278 energy(sigma->0) = -504.59458887 d Force = 0.3623393E-03[-0.918E-04, 0.816E-03] d Energy = 0.3727688E-03-0.104E-04 d Force =-0.8820604E+01[-0.881E+01,-0.883E+01] d Ewald =-0.8820599E+01-0.424E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9753757E-03 (-0.5979397E-01) number of electron 319.9999989 magnetization augmentation part 24.2868013 magnetization free energy = -0.499355444184E+03 energy without entropy= -0.499343659392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1238039E-02 (-0.1267048E-02) number of electron 319.9999989 magnetization augmentation part 24.2814121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8308 0.8308 free energy = -0.499356682223E+03 energy without entropy= -0.499343109316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2628133E-03 (-0.6226260E-04) number of electron 319.9999989 magnetization augmentation part 24.2947599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6493 1.0203 0.2783 free energy = -0.499356945037E+03 energy without entropy= -0.499348090423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3898054E-03 (-0.2275490E-04) number of electron 319.9999989 magnetization augmentation part 24.2853115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0309 1.8678 0.9723 0.2527 free energy = -0.499356555231E+03 energy without entropy= -0.499344129236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3114223E-04 (-0.4925900E-04) number of electron 319.9999989 magnetization augmentation part 24.2861792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 2.0654 0.9720 0.3385 0.2529 free energy = -0.499356586373E+03 energy without entropy= -0.499344454443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3040704E-04 (-0.3961074E-04) number of electron 319.9999989 magnetization augmentation part 24.2859667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 2.2934 1.0327 1.0327 0.2527 0.2825 free energy = -0.499356555966E+03 energy without entropy= -0.499344348852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7229464E-06 (-0.1781616E-05) number of electron 319.9999989 magnetization augmentation part 24.2859667 magnetization free energy = -0.499356555243E+03 energy without entropy= -0.499344384844E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5514 2 -41.5513 3 -44.5483 4 -44.5483 5 -99.8570 6 -95.9970 7 -99.8570 8 -95.9974 9 -79.6490 10 -75.6828 11 -79.6490 12 -75.6829 13 -79.8664 14 -75.2834 15 -79.8664 16 -75.2829 17 -79.1920 18 -76.1433 19 -79.1920 20 -76.1434 21 -79.5347 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289266 Edisp (eV): -5.24515 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 78905.86061 79087.23541-85628.29766 -303.42454 540.87307 109.81703 Hartree 83703.38626 83954.13689-78011.06468 -119.26466 254.70089 90.35328 E(xc) -1470.08982 -1470.36867 -1473.02515 -0.95932 1.53632 0.17384 Local ************************159293.99813 375.98740 -726.27999 -203.34515 n-local -843.91313 -837.39638 -853.45879 -2.20065 1.90372 0.62348 augment 206.47717 210.70045 218.76470 3.01050 -4.57933 0.32481 Kinetic 6059.34481 6106.16971 6243.56282 47.05385 -67.90360 2.15230 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69022 -6.71265 -5.85671 0.04138 0.12578 -0.07224 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-.360E+02 0.497E+02 -.239E+03 0.395E+02 -.552E+02 0.244E+03 -.359E+01 0.551E+01 -.521E+01 0.845E-04 -.852E-05 -.236E-03 -.318E+02 0.195E+02 -.113E+02 0.381E+02 -.220E+02 0.750E+01 -.628E+01 0.243E+01 0.380E+01 0.434E-04 0.372E-04 0.387E-03 -.360E+02 0.497E+02 -.239E+03 0.395E+02 -.552E+02 0.244E+03 -.359E+01 0.551E+01 -.521E+01 0.845E-04 -.820E-05 -.236E-03 -.318E+02 0.195E+02 -.113E+02 0.381E+02 -.220E+02 0.750E+01 -.628E+01 0.243E+01 0.380E+01 0.439E-04 0.409E-04 0.395E-03 ----------------------------------------------------------------------------------------------- 0.218E+02 0.555E+02 0.104E+03 0.298E-12 -.391E-12 -.622E-13 -.218E+02 -.555E+02 -.104E+03 0.524E-02 -.341E-02 0.414E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.06425 9.79724 15.12408 0.011584 -0.015287 -0.007647 3.45902 4.84694 15.12408 0.011584 -0.015287 -0.007647 6.90942 9.12762 21.18447 0.014402 -0.027847 0.041687 3.30419 4.17732 21.18447 0.014402 -0.027847 0.041687 3.17172 8.15045 18.88880 -0.021511 -0.023080 0.018685 3.83537 1.61992 12.60581 -0.041458 -0.016601 -0.024491 6.77696 3.20016 18.88880 -0.021511 -0.023080 0.018685 0.23013 6.57021 12.60581 -0.041458 -0.016601 -0.024491 0.81671 2.39707 18.72501 0.042034 -0.013527 -0.030764 6.37162 7.56651 12.37670 0.027663 -0.020816 0.008297 4.42194 7.34737 18.72501 0.042034 -0.013527 -0.030764 2.76638 2.61622 12.37670 0.027663 -0.020816 0.008297 3.23319 8.78717 20.30507 0.010351 0.021042 0.039962 3.85358 0.52834 11.66407 0.008980 0.010030 0.020012 6.83842 3.83688 20.30507 0.010351 0.021042 0.039962 0.24835 5.47864 11.66407 0.008980 0.010030 0.020012 3.06873 9.21178 17.91542 -0.023073 0.008318 -0.029746 3.61037 1.02264 14.04667 0.005730 0.000347 -0.001649 6.67396 4.26148 17.91542 -0.023073 0.008318 -0.029746 0.00513 5.97294 14.04667 0.005730 0.000347 -0.001649 2.01623 7.21504 18.88789 -0.000314 0.019757 0.018586 5.16647 2.33482 12.69432 0.023261 0.005581 0.001599 5.62146 2.26475 18.88789 -0.000314 0.019757 0.018586 1.56123 7.28511 12.69432 0.023261 0.005581 0.001599 1.26293 0.75088 16.42874 -0.006795 -0.007921 0.010062 5.38350 8.88428 14.30800 0.002507 0.016850 -0.021284 4.86816 5.70117 16.42874 -0.006795 -0.007921 0.010062 1.77826 3.93399 14.30800 0.002507 0.016850 -0.021284 2.03521 5.03308 16.79532 0.003030 0.006613 -0.008347 4.86402 4.74346 13.74345 -0.013992 -0.017353 0.005206 5.64045 0.08278 16.79532 0.003030 0.006613 -0.008347 1.25878 9.69375 13.74345 -0.013992 -0.017353 0.005206 0.53218 7.80532 15.84236 0.006180 0.004748 0.014113 6.62349 1.92843 14.71781 0.003256 0.001566 -0.019522 4.13741 2.85503 15.84236 0.006180 0.004748 0.014113 3.01825 6.87872 14.71781 0.003256 0.001566 -0.019522 1.18355 0.62119 20.58085 -0.016648 -0.015583 0.019575 1.30532 7.95552 21.93063 -0.001364 -0.007068 -0.019058 4.78879 5.57149 20.58085 -0.016648 -0.015583 0.019575 4.91056 3.00522 21.93063 -0.001364 -0.007068 -0.019058 1.69329 5.41895 20.76851 0.042485 -0.001987 0.027993 2.01112 2.74108 22.07414 -0.002013 0.025305 -0.008184 5.29852 0.46865 20.76851 0.042485 -0.001987 0.027993 5.61635 7.69137 22.07414 -0.002013 0.025305 -0.008184 3.40816 5.08294 23.14120 -0.022167 0.009127 0.016168 3.25244 3.22899 19.43521 -0.017128 0.015790 0.022689 7.01339 0.13264 23.14120 -0.022167 0.009127 0.016168 6.85767 8.17929 19.43521 -0.017128 0.015790 0.022689 0.97973 1.36125 17.13547 0.006508 0.000070 -0.017785 5.70509 8.36796 13.46764 -0.002907 -0.001727 0.010459 4.58497 6.31154 17.13547 0.006508 0.000070 -0.017785 2.09985 3.41767 13.46764 -0.002907 -0.001727 0.010459 1.93640 0.16982 16.83668 -0.002225 0.002530 -0.004158 4.70642 9.57557 14.04022 0.007022 -0.014167 -0.005015 5.54163 5.12012 16.83668 -0.002225 0.002530 -0.004158 1.10119 4.62527 14.04022 0.007022 -0.014167 -0.005015 1.36543 4.42528 16.42337 -0.022846 0.006548 0.007141 5.73839 5.22160 13.83174 -0.002992 -0.004209 -0.006551 4.97067 9.37557 16.42337 -0.022846 0.006548 0.007141 2.13315 0.27131 13.83174 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5.04064 20.34813 0.031583 -0.000245 -0.009257 5.71490 3.26918 21.38595 -0.007410 -0.012426 0.030852 0.89746 4.84517 20.53127 -0.021394 0.001481 0.006733 1.15396 3.07929 22.38358 -0.021303 0.013795 -0.011660 4.50269 9.79546 20.53127 -0.021394 0.001481 0.006733 4.75920 8.02959 22.38358 -0.021303 0.013795 -0.011660 1.85313 6.01961 19.96822 -0.013003 0.016795 -0.028216 1.76349 1.93201 21.53426 -0.003922 -0.007909 0.007921 5.45836 1.06931 19.96822 -0.013003 0.016795 -0.028216 5.36873 6.88230 21.53426 -0.003922 -0.007909 0.007921 2.66407 5.51670 23.59528 0.033862 -0.023820 -0.036333 2.44538 3.09120 18.88734 -0.040826 0.013642 -0.012486 6.26931 0.56640 23.59528 0.033862 -0.023820 -0.036333 6.05062 8.04150 18.88734 -0.040826 0.013642 -0.012486 0.19679 9.39994 23.76859 -0.000653 0.014267 -0.000314 0.44841 7.86489 18.94449 0.029007 -0.004949 -0.011676 3.80202 4.44964 23.76859 -0.000653 0.014267 -0.000314 4.05365 2.91459 18.94449 0.029007 -0.004949 -0.011676 ----------------------------------------------------------------------------------- total drift: 0.001059 0.002399 0.002472 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6017054212 eV energy without entropy= -504.5895350218 energy(sigma->0) = -504.59562022 d Force = 0.9508568E-03[ 0.799E-03, 0.110E-02] d Energy = 0.9549033E-03-0.405E-05 d Force =-0.4712115E+01[-0.471E+01,-0.472E+01] d Ewald =-0.4712113E+01-0.203E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000955 1 .order -0.000951 -0.001103 -0.000799 (g-gl).g = 0.626E-02 g.g = 0.614E-02 gl.gl = 0.407E-02 g(Force) = 0.614E-02 g(Stress)= 0.000E+00 ortho =-0.228E-03 gamma = 1.54065 trial = 0.19042 opt step = 0.68950 (harmonic = 0.68950) maximal distance =0.00705388 next E = -504.602748 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8634259E-02 (-0.4104382E+00) number of electron 319.9999992 magnetization augmentation part 24.2857207 magnetization free energy = -0.499347921707E+03 energy without entropy= -0.499337181844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8346974E-02 (-0.8583324E-02) number of electron 319.9999992 magnetization augmentation part 24.2722785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8347 0.8347 free energy = -0.499356268682E+03 energy without entropy= -0.499341031692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1416547E-02 (-0.3391940E-03) number of electron 319.9999992 magnetization augmentation part 24.3020831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6735 1.0233 0.3236 free energy = -0.499357685229E+03 energy without entropy= -0.499353433923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2298191E-02 (-0.1453852E-03) number of electron 319.9999992 magnetization augmentation part 24.2841863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 2.0110 0.9725 0.3100 free energy = -0.499355387038E+03 energy without entropy= -0.499343859758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5868203E-04 (-0.9162690E-04) number of electron 319.9999992 magnetization augmentation part 24.2800869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0950 2.1700 0.9450 0.9450 0.3201 free energy = -0.499355445720E+03 energy without entropy= -0.499342294325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4903654E-04 (-0.1882821E-04) number of electron 319.9999992 magnetization augmentation part 24.2857330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1483 2.3243 1.1580 1.1580 0.3219 0.7793 free energy = -0.499355396683E+03 energy without entropy= -0.499344269187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8740026E-06 (-0.2124249E-04) number of electron 319.9999992 magnetization augmentation part 24.2832437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0982 2.4738 1.3381 1.3381 0.8202 0.3154 0.3034 free energy = -0.499355397557E+03 energy without entropy= -0.499343394684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6409889E-05 (-0.1202271E-04) number of electron 319.9999992 magnetization augmentation part 24.2826568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0774 2.4500 1.3839 1.3839 0.9346 0.7755 0.3213 0.2924 free energy = -0.499355391147E+03 energy without entropy= -0.499343157651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.6363818E-05 (-0.6831434E-06) number of electron 319.9999992 magnetization augmentation part 24.2826568 magnetization free energy = -0.499355384784E+03 energy without entropy= -0.499343721321E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5442 2 -41.5442 3 -44.5499 4 -44.5499 5 -99.8623 6 -95.9948 7 -99.8623 8 -95.9951 9 -79.6519 10 -75.6832 11 -79.6519 12 -75.6831 13 -79.8707 14 -75.2875 15 -79.8707 16 -75.2874 17 -79.1974 18 -76.1438 19 -79.1974 20 -76.1439 21 -79.5418 22 -75.9196 23 -79.5418 24 -75.9196 25 -78.3595 26 -77.0360 27 -78.3595 28 -77.0359 29 -78.5706 30 -76.5324 31 -78.5706 32 -76.5325 33 -77.5031 34 -77.3335 35 -77.5031 36 -77.3336 37 -80.5987 38 -80.5862 39 -80.5987 40 -80.5862 41 -80.4784 42 -80.8255 43 -80.4784 44 -80.8255 45 -81.7146 46 -79.8275 47 -81.7146 48 -79.8275 49 -42.2853 50 -39.4709 51 -42.2853 52 -39.4708 53 -42.0982 54 -40.2297 55 -42.0982 56 -40.2297 57 -42.3357 58 -39.7694 59 -42.3357 60 -39.7694 61 -42.2558 62 -39.7078 63 -42.2558 64 -39.7079 65 -41.2300 66 -39.6015 67 -41.2300 68 -39.6016 69 -40.1569 70 -41.0702 71 -40.1569 72 -41.0702 73 -43.4061 74 -44.1437 75 -43.4061 76 -44.1437 77 -43.8647 78 -43.7783 79 -43.8647 80 -43.7783 81 -43.5299 82 -44.9280 83 -43.5299 84 -44.9280 85 -43.4072 86 -43.8302 87 -43.4072 88 -43.8302 89 -45.5935 90 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69306 -6.70653 -5.85503 0.04093 0.12403 -0.07121 ------------------------------------------------------------------------------------- Total 2.74832 -2.76502 -2.57215 0.18302 0.50140 -0.13157 in kB 2.37235 -2.38678 -2.22029 0.15798 0.43281 -0.11358 external pressure = -0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.006489 3.45598 4.84697 15.12436 0.020054 -0.009124 -0.006489 6.91094 9.12763 21.18344 0.028530 -0.018785 0.062977 3.30570 4.17734 21.18344 0.028530 -0.018785 0.062977 3.17226 8.15201 18.89102 -0.002456 -0.012123 0.009019 3.83351 1.61696 12.60684 0.035535 0.055493 0.010128 6.77749 3.20172 18.89102 -0.002456 -0.012123 0.009019 0.22828 6.56726 12.60684 0.035535 0.055493 0.010128 0.81797 2.39941 18.72741 0.038083 -0.008877 -0.045511 6.36957 7.56240 12.37553 0.016825 -0.016057 0.012445 4.42321 7.34971 18.72741 0.038083 -0.008877 -0.045511 2.76433 2.61210 12.37553 0.016825 -0.016057 0.012445 3.23521 8.78798 20.30730 0.014563 0.045409 0.043720 3.85441 0.52428 11.66807 0.004397 -0.028531 -0.011497 6.84044 3.83768 20.30730 0.014563 0.045409 0.043720 0.24918 5.47457 11.66807 0.004397 -0.028531 -0.011497 3.06788 9.21389 17.91751 -0.020864 -0.023708 -0.003709 3.61034 1.02257 14.04905 -0.003510 -0.001993 -0.006441 6.67312 4.26360 17.91751 -0.020864 -0.023708 -0.003709 0.00510 5.97286 14.04905 -0.003510 -0.001993 -0.006441 2.01767 7.21592 18.89239 -0.006409 0.021382 -0.001242 5.16554 2.33473 12.69438 -0.027811 -0.022620 0.002541 5.62290 2.26562 18.89239 -0.006409 0.021382 -0.001242 1.56030 7.28503 12.69438 -0.027811 -0.022620 0.002541 1.26003 0.74933 16.43157 -0.001613 -0.016124 0.011558 5.38304 8.88259 14.30757 0.012143 -0.000412 -0.065047 4.86527 5.69962 16.43157 -0.001613 -0.016124 0.011558 1.77780 3.93229 14.30757 0.012143 -0.000412 -0.065047 2.02995 5.03819 16.78910 0.002024 0.015564 0.008487 4.86418 4.73995 13.74728 -0.007549 -0.016819 0.000483 5.63519 0.08789 16.78910 0.002024 0.015564 0.008487 1.25895 9.69025 13.74728 -0.007549 -0.016819 0.000483 0.53156 7.80356 15.84372 0.002334 0.009059 0.022286 6.62419 1.92748 14.71688 0.002429 0.019833 -0.041959 4.13680 2.85326 15.84372 0.002334 0.009059 0.022286 3.01895 6.87777 14.71688 0.002429 0.019833 -0.041959 1.18622 0.62232 20.58127 0.023235 -0.041257 0.019795 1.30791 7.95351 21.93112 -0.057247 -0.026155 0.000849 4.79146 5.57261 20.58127 0.023235 -0.041257 0.019795 4.91315 3.00321 21.93112 -0.057247 -0.026155 0.000849 1.69712 5.42098 20.76898 0.004584 -0.028268 0.016448 2.01070 2.74415 22.07271 -0.010526 -0.009929 -0.025549 5.30236 0.47068 20.76898 0.004584 -0.028268 0.016448 5.61593 7.69444 22.07271 -0.010526 -0.009929 -0.025549 3.40990 5.08274 23.14119 0.035392 -0.050212 0.030759 3.25379 3.23109 19.43617 -0.015804 -0.008186 -0.030147 7.01513 0.13244 23.14119 0.035392 -0.050212 0.030759 6.85902 8.18138 19.43617 -0.015804 -0.008186 -0.030147 0.97788 1.35921 17.13904 0.004689 0.001540 -0.018810 5.70568 8.36690 13.46584 -0.012143 0.004206 0.035499 4.58311 6.30950 17.13904 0.004689 0.001540 -0.018810 2.10044 3.41660 13.46584 -0.012143 0.004206 0.035499 1.93469 0.16833 16.83804 -0.009662 0.009001 -0.008304 4.70670 9.57384 14.03831 0.007396 -0.015807 0.003662 5.53992 5.11862 16.83804 -0.009662 0.009001 -0.008304 1.10146 4.62354 14.03831 0.007396 -0.015807 0.003662 1.36185 4.42489 16.42382 -0.027583 0.003567 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0.012392 0.008158 -0.001091 2.00294 0.09183 20.34828 -0.002503 0.015318 0.004835 2.11005 8.22097 21.38736 0.027591 -0.013541 0.010691 5.60818 5.04213 20.34828 -0.002503 0.015318 0.004835 5.71529 3.27067 21.38736 0.027591 -0.013541 0.010691 0.90065 4.84694 20.53058 0.002781 0.019008 0.018780 1.15172 3.08266 22.37656 -0.023444 0.018482 -0.012082 4.50589 9.79724 20.53058 0.002781 0.019008 0.018780 4.75696 8.03296 22.37656 -0.023444 0.018482 -0.012082 1.85713 6.02207 19.96859 -0.011717 0.016984 -0.027370 1.76483 1.93303 21.53311 0.006144 0.017965 0.028444 5.46236 1.07177 19.96859 -0.011717 0.016984 -0.027370 5.37007 6.88333 21.53311 0.006144 0.017965 0.028444 2.66615 5.51865 23.59169 -0.000424 -0.003807 -0.015713 2.44594 3.09195 18.88907 -0.039179 0.018308 0.001627 6.27139 0.56835 23.59169 -0.000424 -0.003807 -0.015713 6.05117 8.04225 18.88907 -0.039179 0.018308 0.001627 0.19200 9.39532 23.76992 -0.023132 0.052426 -0.037733 0.44783 7.86462 18.94299 0.023507 0.006551 0.009198 3.79724 4.44502 23.76992 -0.023132 0.052426 -0.037733 4.05307 2.91433 18.94299 0.023507 0.006551 0.009198 ----------------------------------------------------------------------------------- total drift: 0.000452 -0.000216 0.017255 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6026704562 eV energy without entropy= -504.5910069936 energy(sigma->0) = -504.59683872 d Force = 0.9664754E-03[-0.160E-03, 0.209E-02] d Energy = 0.9650350E-03 0.144E-05 d Force =-0.1229248E+02[-0.123E+02,-0.123E+02] d Ewald =-0.1229245E+02-0.297E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2183079E-02 (-0.1322083E+00) number of electron 319.9999994 magnetization augmentation part 24.2844434 magnetization free energy = -0.499353208069E+03 energy without entropy= -0.499341974655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2568888E-02 (-0.2731204E-02) number of electron 319.9999994 magnetization augmentation part 24.2793583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8604 0.8604 free energy = -0.499355776957E+03 energy without entropy= -0.499342777632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2365949E-03 (-0.7541251E-04) number of electron 319.9999994 magnetization augmentation part 24.2927462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 0.9504 0.3582 free energy = -0.499356013552E+03 energy without entropy= -0.499347913480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4203896E-03 (-0.3794592E-04) number of electron 319.9999994 magnetization augmentation part 24.2811645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 2.1848 0.9548 0.2616 free energy = -0.499355593162E+03 energy without entropy= -0.499343123909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3193288E-04 (-0.2988276E-04) number of electron 319.9999994 magnetization augmentation part 24.2842945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 2.2635 0.9940 0.9940 0.2603 free energy = -0.499355561229E+03 energy without entropy= -0.499344093632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3136924E-05 (-0.8588671E-05) number of electron 319.9999994 magnetization augmentation part 24.2842945 magnetization free energy = -0.499355564366E+03 energy without entropy= -0.499343900749E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5447 2 -41.5447 3 -44.5487 4 -44.5487 5 -99.8687 6 -95.9921 7 -99.8686 8 -95.9930 9 -79.6568 10 -75.6843 11 -79.6568 12 -75.6825 13 -79.8726 14 -75.2781 15 -79.8726 16 -75.2806 17 -79.2024 18 -76.1421 19 -79.2024 20 -76.1423 21 -79.5527 22 -75.9170 23 -79.5527 24 -75.9188 25 -78.3609 26 -77.0389 27 -78.3609 28 -77.0388 29 -78.5705 30 -76.5348 31 -78.5705 32 -76.5350 33 -77.5031 34 -77.3324 35 -77.5031 36 -77.3325 37 -80.5958 38 -80.5844 39 -80.5958 40 -80.5844 41 -80.4761 42 -80.8256 43 -80.4761 44 -80.8256 45 -81.7158 46 -79.8287 47 -81.7158 48 -79.8287 49 -42.2889 50 -39.4781 51 -42.2889 52 -39.4778 53 -42.1032 54 -40.2364 55 -42.1032 56 -40.2365 57 -42.3330 58 -39.7716 59 -42.3330 60 -39.7715 61 -42.2520 62 -39.7097 63 -42.2520 64 -39.7100 65 -41.2313 66 -39.6020 67 -41.2313 68 -39.6023 69 -40.1492 70 -41.0728 71 -40.1491 72 -41.0729 73 -43.3970 74 -44.1427 75 -43.3970 76 -44.1427 77 -43.8624 78 -43.7762 79 -43.8624 80 -43.7762 81 -43.5294 82 -44.9238 83 -43.5294 84 -44.9238 85 -43.3965 86 -43.8328 87 -43.3965 88 -43.8328 89 -45.5967 90 -43.2193 91 -45.5967 92 -43.2193 93 -45.4627 94 -43.0819 95 -45.4627 96 -43.0819 E-fermi : -1.8113 XC(G=0): -4.3183 alpha+bet : -3.1374 Fermi energy: -1.8112801505 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289274 Edisp (eV): -5.24853 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 78920.35932 79113.60263-85652.50386 -308.16810 533.43291 112.90989 Hartree 83718.92974 83974.46219-78030.43152 -122.77105 251.17181 93.41328 E(xc) -1470.09078 -1470.31679 -1473.02827 -0.95697 1.51292 0.18158 Local ************************159336.61422 384.46705 -716.52124 -209.86401 n-local -843.82107 -837.19770 -853.39869 -2.27726 1.89960 0.61635 augment 206.48085 210.59946 218.80943 2.98825 -4.49265 0.34642 Kinetic 6059.56978 6104.70165 6244.39723 46.80211 -66.61692 2.35874 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69405 -6.70273 -5.85477 0.04085 0.12348 -0.07092 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21.18376 0.032858 -0.014589 0.062986 3.17252 8.15269 18.89236 0.027570 0.009500 0.011998 3.83300 1.61613 12.60755 0.049194 0.012051 -0.006762 6.77775 3.20240 18.89236 0.027570 0.009500 0.011998 0.22776 6.56642 12.60755 0.049194 0.012051 -0.006762 0.81919 2.40056 18.72808 0.014458 -0.000297 -0.042504 6.36869 7.55994 12.37506 0.002268 -0.000408 0.008945 4.42443 7.35086 18.72808 0.014458 -0.000297 -0.042504 2.76346 2.60964 12.37506 0.002268 -0.000408 0.008945 3.23651 8.78905 20.30912 0.015240 0.037539 0.023455 3.85493 0.52167 11.67009 0.003818 -0.011504 0.001807 6.84175 3.83876 20.30912 0.015240 0.037539 0.023455 0.24969 5.47197 11.67009 0.003818 -0.011504 0.001807 3.06713 9.21471 17.91859 -0.016869 -0.040860 0.012502 3.61027 1.02250 14.05026 -0.006442 0.000945 -0.001496 6.67236 4.26442 17.91859 -0.016869 -0.040860 0.012502 0.00503 5.97279 14.05026 -0.006442 0.000945 -0.001496 2.01836 7.21670 18.89482 -0.010907 0.011845 -0.006035 5.16464 2.33437 12.69445 -0.024818 -0.017928 0.002408 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0.008747 2.13255 0.26759 13.83500 -0.012428 -0.008699 -0.004054 1.58903 5.91702 16.72991 0.006438 0.006282 0.005383 4.99091 3.95121 13.14736 -0.008308 -0.003701 0.014130 5.19426 0.96672 16.72991 0.006438 0.006282 0.005383 1.38567 8.90150 13.14736 -0.008308 -0.003701 0.014130 1.47881 7.80998 15.56345 0.000576 0.009284 -0.013033 6.05705 2.03936 13.83897 0.014367 0.001795 0.015932 5.08405 2.85968 15.56345 0.000576 0.009284 -0.013033 2.45182 6.98965 13.83897 0.014367 0.001795 0.015932 0.17208 7.10078 15.18243 -0.004716 -0.003741 -0.007749 0.23763 2.43860 14.55009 -0.003532 -0.005092 -0.000313 3.77732 2.15049 15.18243 -0.004716 -0.003741 -0.007749 3.84286 7.38890 14.55009 -0.003532 -0.005092 -0.000313 1.00063 1.21913 19.77936 -0.000757 0.009707 -0.002109 1.20857 6.99796 21.68869 0.012366 -0.001602 -0.002190 4.60586 6.16942 19.77936 -0.000757 0.009707 -0.002109 4.81381 2.04766 21.68869 0.012366 -0.001602 -0.002190 2.00522 0.09286 20.34843 -0.002993 0.011813 0.008100 2.11065 8.22159 21.38827 0.021773 -0.017977 0.015629 5.61045 5.04315 20.34843 -0.002993 0.011813 0.008100 5.71589 3.27130 21.38827 0.021773 -0.017977 0.015629 0.90243 4.84818 20.53047 0.007526 0.020184 0.024006 1.15017 3.08475 22.37257 -0.009407 0.014496 -0.017925 4.50767 9.79847 20.53047 0.007526 0.020184 0.024006 4.75541 8.03505 22.37257 -0.009407 0.014496 -0.017925 1.85914 6.02364 19.96841 -0.013369 0.000234 -0.003965 1.76565 1.93384 21.53288 0.005436 0.010908 0.025352 5.46437 1.07335 19.96841 -0.013369 0.000234 -0.003965 5.37089 6.88414 21.53288 0.005436 0.010908 0.025352 2.66728 5.51966 23.58952 -0.004723 -0.001297 -0.011732 2.44569 3.09262 18.89004 -0.034475 0.018481 0.005822 6.27251 0.56936 23.58952 -0.004723 -0.001297 -0.011732 6.05092 8.04291 18.89004 -0.034475 0.018481 0.005822 0.18907 9.39354 23.77012 -0.000038 0.015049 0.001809 0.44784 7.86457 18.94230 0.009879 0.014186 0.019416 3.79431 4.44324 23.77012 -0.000038 0.015049 0.001809 4.05308 2.91428 18.94230 0.009879 0.014186 0.019416 ----------------------------------------------------------------------------------- total drift: 0.001216 -0.001869 0.001221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6040955641 eV energy without entropy= -504.5924319472 energy(sigma->0) = -504.59826376 d Force = 0.1412247E-02[ 0.108E-02, 0.175E-02] d Energy = 0.1425108E-02-0.129E-04 d Force =-0.4367280E+01[-0.435E+01,-0.438E+01] d Ewald =-0.4367277E+01-0.274E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001425 1 .order -0.001412 -0.001745 -0.001079 (g-gl).g = 0.575E-02 g.g = 0.631E-02 gl.gl = 0.614E-02 g(Force) = 0.631E-02 g(Stress)= 0.000E+00 ortho =-0.320E-03 gamma = 0.93571 trial = 0.29024 opt step = 0.76050 (harmonic = 0.76050) maximal distance =0.00785101 next E = -504.604957 (d E = -0.00229) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7345811E-02 (-0.3468714E+00) number of electron 319.9999999 magnetization augmentation part 24.2842644 magnetization free energy = -0.499348215418E+03 energy without entropy= -0.499337413529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6730388E-02 (-0.7177773E-02) number of electron 319.9999999 magnetization augmentation part 24.2773639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8760 0.8760 free energy = -0.499354945806E+03 energy without entropy= -0.499341653305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4286029E-03 (-0.2487152E-03) number of electron 319.9999999 magnetization augmentation part 24.2955243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 0.9536 0.4194 free energy = -0.499355374409E+03 energy without entropy= -0.499348912294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8385352E-03 (-0.9883908E-04) number of electron 319.9999999 magnetization augmentation part 24.2786475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0938 2.0506 0.9493 0.2814 free energy = -0.499354535874E+03 energy without entropy= -0.499341634956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8905989E-04 (-0.2725147E-03) number of electron 319.9999999 magnetization augmentation part 24.2845493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 2.2738 0.9422 0.3833 0.2769 free energy = -0.499354624934E+03 energy without entropy= -0.499343730281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1788282E-03 (-0.1763673E-03) number of electron 319.9999999 magnetization augmentation part 24.2841321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 2.3362 1.0326 1.0326 0.2847 0.3223 free energy = -0.499354446106E+03 energy without entropy= -0.499343402768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9093605E-05 (-0.8246156E-05) number of electron 319.9999999 magnetization augmentation part 24.2841321 magnetization free energy = -0.499354437012E+03 energy without entropy= -0.499343035723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5467 2 -41.5467 3 -44.5465 4 -44.5465 5 -99.8784 6 -95.9896 7 -99.8784 8 -95.9901 9 -79.6646 10 -75.6844 11 -79.6646 12 -75.6848 13 -79.8767 14 -75.2694 15 -79.8767 16 -75.2683 17 -79.2103 18 -76.1427 19 -79.2103 20 -76.1430 21 -79.5695 22 -75.9166 23 -79.5695 24 -75.9163 25 -78.3630 26 -77.0439 27 -78.3630 28 -77.0439 29 -78.5687 30 -76.5397 31 -78.5688 32 -76.5396 33 -77.5053 34 -77.3308 35 -77.5053 36 -77.3309 37 -80.5906 38 -80.5814 39 -80.5906 40 -80.5814 41 -80.4739 42 -80.8258 43 -80.4739 44 -80.8258 45 -81.7175 46 -79.8309 47 -81.7175 48 -79.8309 49 -42.2958 50 -39.4907 51 -42.2958 52 -39.4906 53 -42.1124 54 -40.2484 55 -42.1123 56 -40.2484 57 -42.3284 58 -39.7757 59 -42.3284 60 -39.7757 61 -42.2463 62 -39.7143 63 -42.2463 64 -39.7144 65 -41.2342 66 -39.6044 67 -41.2342 68 -39.6045 69 -40.1379 70 -41.0785 71 -40.1378 72 -41.0785 73 -43.3818 74 -44.1412 75 -43.3818 76 -44.1412 77 -43.8591 78 -43.7725 79 -43.8591 80 -43.7725 81 -43.5279 82 -44.9165 83 -43.5279 84 -44.9165 85 -43.3795 86 -43.8364 87 -43.3795 88 -43.8364 89 -45.6008 90 -43.2185 91 -45.6008 92 -43.2185 93 -45.4889 94 -43.0814 95 -45.4889 96 -43.0814 E-fermi : -1.8072 XC(G=0): -4.3192 alpha+bet : -3.1374 Fermi energy: -1.8071769246 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3190 2.00000 2 -28.3017 2.00000 3 -26.4080 2.00000 4 -26.4010 2.00000 5 -25.6300 2.00000 6 -25.5891 2.00000 7 -25.3720 2.00000 8 -25.3424 2.00000 9 -25.2273 2.00000 10 -25.0662 2.00000 11 -24.9256 2.00000 12 -24.9229 2.00000 13 -24.4991 2.00000 14 -24.4959 2.00000 15 -24.4005 2.00000 16 -24.3798 2.00000 17 -24.1591 2.00000 18 -24.1550 2.00000 19 -24.1452 2.00000 20 -24.1258 2.00000 21 -23.9609 2.00000 22 -23.8464 2.00000 23 -23.3257 2.00000 24 -23.3110 2.00000 25 -23.1125 2.00000 26 -23.1002 2.00000 27 -22.1669 2.00000 28 -22.1637 2.00000 29 -21.8069 2.00000 30 -21.8048 2.00000 31 -21.5751 2.00000 32 -21.4894 2.00000 33 -21.2178 2.00000 34 -21.1208 2.00000 35 -20.3262 2.00000 36 -20.2727 2.00000 37 -20.2521 2.00000 38 -20.2231 2.00000 39 -20.0802 2.00000 40 -20.0014 2.00000 41 -14.6594 2.00000 42 -14.3026 2.00000 43 -14.2846 2.00000 44 -14.2282 2.00000 45 -13.6692 2.00000 46 -13.5081 2.00000 47 -13.2686 2.00000 48 -13.1893 2.00000 49 -13.1752 2.00000 50 -12.8366 2.00000 51 -12.8039 2.00000 52 -12.6699 2.00000 53 -12.5752 2.00000 54 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-2.4538 2.00000 156 -2.3839 2.00000 157 -2.1932 2.00000 158 -2.1012 2.00000 159 -1.8914 1.98283 160 -1.8597 1.86231 161 -1.7862 0.55258 162 -0.5767 0.00000 163 -0.0344 0.00000 164 -0.0288 0.00000 165 0.6501 0.00000 166 1.0189 0.00000 167 1.4697 0.00000 168 1.5815 0.00000 169 1.7548 0.00000 170 1.8688 0.00000 171 2.0443 0.00000 172 2.1616 0.00000 173 2.4368 0.00000 174 2.4696 0.00000 175 2.6618 0.00000 176 2.6956 0.00000 177 2.8127 0.00000 178 2.8916 0.00000 179 2.9624 0.00000 180 3.0631 0.00000 181 3.0669 0.00000 182 3.1876 0.00000 183 3.1902 0.00000 184 3.2813 0.00000 185 3.3559 0.00000 186 3.4765 0.00000 187 3.5225 0.00000 188 3.6253 0.00000 189 3.6647 0.00000 190 3.7830 0.00000 191 3.8220 0.00000 192 4.0134 0.00000 193 4.0181 0.00000 194 4.1511 0.00000 195 4.1793 0.00000 196 4.2406 0.00000 197 4.3192 0.00000 198 4.3521 0.00000 199 4.4915 0.00000 200 4.5800 0.00000 201 4.5801 0.00000 202 4.7207 0.00000 203 4.9213 0.00000 204 4.9260 0.00000 205 5.0088 0.00000 206 5.0644 0.00000 207 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Edisp (eV): -5.25054 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 78928.46598 79125.81917-85665.81307 -311.07077 529.52130 115.44688 Hartree 83725.31900 83982.94738-78038.93692 -124.99679 249.72493 95.38647 E(xc) -1470.09893 -1470.29955 -1473.04803 -0.95600 1.50052 0.18638 Local ************************159357.60219 389.60077 -711.81724 -214.42105 n-local -843.74280 -837.19688 -853.47225 -2.26832 1.84249 0.60454 augment 206.47998 210.54411 218.84711 2.98540 -4.45442 0.35467 Kinetic 6059.46391 6103.99156 6245.18219 46.70569 -65.94466 2.44022 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69563 -6.69651 -5.85399 0.04085 0.12275 -0.07047 ------------------------------------------------------------------------------------- Total 2.69913 -2.65532 -2.75413 0.04083 0.49569 -0.07237 in kB 2.32990 -2.29208 -2.37737 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0.686E+01 -.622E+01 0.246E+01 0.381E+01 0.282E-03 0.136E-04 -.123E-02 -.346E+02 0.506E+02 -.239E+03 0.381E+02 -.563E+02 0.244E+03 -.347E+01 0.562E+01 -.527E+01 0.433E-03 -.189E-03 -.432E-03 -.314E+02 0.199E+02 -.107E+02 0.376E+02 -.223E+02 0.686E+01 -.622E+01 0.246E+01 0.381E+01 0.282E-03 0.228E-04 -.120E-02 ----------------------------------------------------------------------------------------------- 0.211E+02 0.544E+02 0.106E+03 -.426E-13 -.817E-13 -.306E-11 -.211E+02 -.544E+02 -.106E+03 0.215E-01 -.395E-01 -.288E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.05761 9.79697 15.12451 0.020791 -0.001307 0.001791 3.45238 4.84667 15.12451 0.020791 -0.001307 0.001791 6.91414 9.12697 21.18427 0.039787 -0.007959 0.062341 3.30891 4.17667 21.18427 0.039787 -0.007959 0.062341 3.17293 8.15379 18.89452 0.076445 0.044421 0.016650 3.83217 1.61478 12.60869 0.071422 -0.059958 -0.039336 6.77817 3.20350 18.89452 0.076445 0.044421 0.016650 0.22693 6.56507 12.60869 0.071422 -0.059958 -0.039336 0.82117 2.40243 18.72917 -0.022839 0.013569 -0.037314 6.36727 7.55594 12.37431 -0.021073 0.025285 0.004569 4.42641 7.35272 18.72917 -0.022839 0.013569 -0.037314 2.76203 2.60565 12.37431 -0.021073 0.025285 0.004569 3.23862 8.79079 20.31208 0.016366 0.024920 -0.008586 3.85576 0.51744 11.67336 0.002593 0.021400 0.027734 6.84386 3.84050 20.31208 0.016366 0.024920 -0.008586 0.25052 5.46774 11.67336 0.002593 0.021400 0.027734 3.06591 9.21604 17.92034 -0.010577 -0.068094 0.039450 3.61016 1.02238 14.05221 -0.011152 0.005393 0.007328 6.67114 4.26575 17.92034 -0.010577 -0.068094 0.039450 0.00493 5.97268 14.05221 -0.011152 0.005393 0.007328 2.01949 7.21796 18.89877 -0.018893 -0.003885 -0.012647 5.16319 2.33379 12.69456 -0.019508 -0.010185 0.003316 5.62472 2.26766 18.89877 -0.018893 -0.003885 -0.012647 1.55795 7.28408 12.69456 -0.019508 -0.010185 0.003316 1.25585 0.74652 16.43602 -0.023403 -0.011682 -0.026823 5.38282 8.88016 14.30456 0.028410 -0.004922 -0.026904 4.86109 5.69681 16.43602 -0.023403 -0.011682 -0.026823 1.77759 3.92987 14.30456 0.028410 -0.004922 -0.026904 2.02252 5.04604 16.78053 -0.033764 -0.026299 0.002260 4.86414 4.73434 13.75276 0.002954 0.008201 0.011926 5.62776 0.09574 16.78053 -0.033764 -0.026299 0.002260 1.25890 9.68464 13.75276 0.002954 0.008201 0.011926 0.53078 7.80137 15.84647 0.004966 -0.010034 -0.000300 6.62527 1.92685 14.71403 -0.027384 0.000284 -0.021995 4.13601 2.85108 15.84647 0.004966 -0.010034 -0.000300 3.02004 6.87714 14.71403 -0.027384 0.000284 -0.021995 1.19088 0.62240 20.58258 0.004800 0.017759 -0.044624 1.30950 7.94969 21.93184 -0.042313 0.017039 -0.004677 4.79612 5.57270 20.58258 0.004800 0.017759 -0.044624 4.91474 2.99939 21.93184 -0.042313 0.017039 -0.004677 1.70275 5.42284 20.77024 -0.005922 0.005922 -0.052415 2.00971 2.74816 22.06972 -0.048162 0.014879 0.008146 5.30799 0.47254 20.77024 -0.005922 0.005922 -0.052415 5.61495 7.69845 22.06972 -0.048162 0.014879 0.008146 3.41368 5.08061 23.14231 -0.015208 0.041967 -0.077864 3.25513 3.23377 19.43643 0.006529 -0.030235 -0.076211 7.01891 0.13032 23.14231 -0.015208 0.041967 -0.077864 6.86037 8.18407 19.43643 0.006529 -0.030235 -0.076211 0.97540 1.35635 17.14344 -0.001923 0.015380 -0.002685 5.70607 8.36553 13.46457 -0.012973 -0.013068 0.003451 4.58064 6.30665 17.14344 -0.001923 0.015380 -0.002685 2.10084 3.41523 13.46457 -0.012973 -0.013068 0.003451 1.93189 0.16652 16.83968 0.010364 -0.008372 0.006579 4.70736 9.57079 14.03571 -0.014606 0.003879 -0.007163 5.53713 5.11682 16.83968 0.010364 -0.008372 0.006579 1.10213 4.62050 14.03571 -0.014606 0.003879 -0.007163 1.35573 4.42447 16.42456 0.006425 0.036810 0.018571 5.73729 5.21566 13.83679 -0.015827 -0.010555 -0.004201 4.96097 9.37476 16.42456 0.006425 0.036810 0.018571 2.13205 0.26536 13.83679 -0.015827 -0.010555 -0.004201 1.58136 5.91996 16.71852 0.004652 0.014010 0.004376 4.99013 3.94822 13.15032 -0.004164 -0.014045 0.003604 5.18659 0.96967 16.71852 0.004652 0.014010 0.004376 1.38489 8.89852 13.15032 -0.004164 -0.014045 0.003604 1.47779 7.81278 15.56302 -0.006931 0.008324 -0.009759 6.05681 2.03929 13.83826 0.014515 0.001665 0.009730 5.08303 2.86249 15.56302 -0.006931 0.008324 -0.009759 2.45157 6.98959 13.83826 0.014515 0.001665 0.009730 0.17263 7.09943 15.18186 -0.001271 0.004308 0.002580 0.23754 2.43844 14.54881 0.018068 0.006282 -0.007655 3.77787 2.14913 15.18186 -0.001271 0.004308 0.002580 3.84277 7.38873 14.54881 0.018068 0.006282 -0.007655 1.00386 1.22141 19.77987 0.001816 -0.019068 0.032129 1.21123 6.99645 21.68612 0.012528 -0.016794 -0.004465 4.60910 6.17170 19.77987 0.001816 -0.019068 0.032129 4.81647 2.04615 21.68612 0.012528 -0.016794 -0.004465 2.00890 0.09452 20.34867 -0.003956 0.006218 0.013112 2.11162 8.22260 21.38975 0.012095 -0.025479 0.023286 5.61413 5.04481 20.34867 -0.003956 0.006218 0.013112 5.71686 3.27231 21.38975 0.012095 -0.025479 0.023286 0.90531 4.85017 20.53028 0.015719 0.022240 0.032280 1.14767 3.08814 22.36611 0.015262 0.006986 -0.028713 4.51054 9.80047 20.53028 0.015719 0.022240 0.032280 4.75290 8.03843 22.36611 0.015262 0.006986 -0.028713 1.86239 6.02619 19.96812 -0.015853 -0.026844 0.033678 1.76697 1.93515 21.53251 0.004236 -0.000486 0.020120 5.46763 1.07590 19.96812 -0.015853 -0.026844 0.033678 5.37221 6.88545 21.53251 0.004236 -0.000486 0.020120 2.66910 5.52129 23.58600 -0.009442 0.001451 -0.007063 2.44528 3.09369 18.89160 -0.026596 0.018762 0.012494 6.27434 0.57100 23.58600 -0.009442 0.001451 -0.007063 6.05052 8.04399 18.89160 -0.026596 0.018762 0.012494 0.18433 9.39065 23.77045 0.035342 -0.044659 0.063988 0.44787 7.86449 18.94118 -0.012343 0.026576 0.035913 3.78956 4.44036 23.77045 0.035342 -0.044659 0.063988 4.05310 2.91419 18.94118 -0.012343 0.026576 0.035913 ----------------------------------------------------------------------------------- total drift: 0.001247 0.008669 0.012907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6049759922 eV energy without entropy= -504.5935747033 energy(sigma->0) = -504.59927535 d Force = 0.9229064E-03[ 0.972E-04, 0.175E-02] d Energy = 0.8804281E-03 0.425E-04 d Force =-0.7014002E+01[-0.698E+01,-0.705E+01] d Ewald =-0.7013987E+01-0.144E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1694480E-02 (-0.1154325E+00) number of electron 320.0000002 magnetization augmentation part 24.2857345 magnetization free energy = -0.499352751626E+03 energy without entropy= -0.499342130578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2364976E-02 (-0.2425415E-02) number of electron 320.0000002 magnetization augmentation part 24.2778587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8217 0.8217 free energy = -0.499355116602E+03 energy without entropy= -0.499341834697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3938900E-03 (-0.9546633E-04) number of electron 320.0000002 magnetization augmentation part 24.2949320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 1.0275 0.3057 free energy = -0.499355510492E+03 energy without entropy= -0.499348522124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6524820E-03 (-0.4252656E-04) number of electron 320.0000002 magnetization augmentation part 24.2836093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1018 2.0640 0.9636 0.2777 free energy = -0.499354858010E+03 energy without entropy= -0.499343353626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2815796E-05 (-0.2821596E-04) number of electron 320.0000002 magnetization augmentation part 24.2840731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 2.2108 0.9534 0.9534 0.2795 free energy = -0.499354860826E+03 energy without entropy= -0.499343401132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4556710E-05 (-0.1541406E-04) number of electron 320.0000002 magnetization augmentation part 24.2845710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0014 2.2710 1.0409 1.0409 0.2794 0.3747 free energy = -0.499354865383E+03 energy without entropy= -0.499343642137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5520735E-05 (-0.9074561E-05) number of electron 320.0000002 magnetization augmentation part 24.2845710 magnetization free energy = -0.499354859862E+03 energy without entropy= -0.499343701675E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5459 2 -41.5459 3 -44.5464 4 -44.5464 5 -99.8794 6 -95.9881 7 -99.8794 8 -95.9886 9 -79.6682 10 -75.6778 11 -79.6682 12 -75.6769 13 -79.8779 14 -75.2711 15 -79.8779 16 -75.2723 17 -79.2145 18 -76.1386 19 -79.2145 20 -76.1387 21 -79.5645 22 -75.9196 23 -79.5645 24 -75.9204 25 -78.3636 26 -77.0436 27 -78.3636 28 -77.0435 29 -78.5659 30 -76.5421 31 -78.5659 32 -76.5422 33 -77.5030 34 -77.3305 35 -77.5030 36 -77.3305 37 -80.5898 38 -80.5816 39 -80.5898 40 -80.5816 41 -80.4717 42 -80.8268 43 -80.4717 44 -80.8268 45 -81.7193 46 -79.8282 47 -81.7193 48 -79.8282 49 -42.2956 50 -39.4962 51 -42.2956 52 -39.4961 53 -42.1129 54 -40.2498 55 -42.1129 56 -40.2498 57 -42.3313 58 -39.7792 59 -42.3313 60 -39.7792 61 -42.2384 62 -39.7155 63 -42.2384 64 -39.7157 65 -41.2343 66 -39.6109 67 -41.2343 68 -39.6110 69 -40.1292 70 -41.0772 71 -40.1292 72 -41.0772 73 -43.3817 74 -44.1389 75 -43.3817 76 -44.1389 77 -43.8600 78 -43.7704 79 -43.8600 80 -43.7704 81 -43.5309 82 -44.9209 83 -43.5309 84 -44.9209 85 -43.3741 86 -43.8403 87 -43.3741 88 -43.8403 89 -45.6022 90 -43.2179 91 -45.6022 92 -43.2179 93 -45.4854 94 -43.0843 95 -45.4854 96 -43.0843 E-fermi : -1.8074 XC(G=0): -4.3133 alpha+bet : -3.1374 Fermi energy: -1.8074285177 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3189 2.00000 2 -28.3015 2.00000 3 -26.4084 2.00000 4 -26.4013 2.00000 5 -25.6324 2.00000 6 -25.5920 2.00000 7 -25.3715 2.00000 8 -25.3428 2.00000 9 -25.2277 2.00000 10 -25.0662 2.00000 11 -24.9247 2.00000 12 -24.9218 2.00000 13 -24.4990 2.00000 14 -24.4956 2.00000 15 -24.4008 2.00000 16 -24.3800 2.00000 17 -24.1631 2.00000 18 -24.1566 2.00000 19 -24.1440 2.00000 20 -24.1238 2.00000 21 -23.9614 2.00000 22 -23.8448 2.00000 23 -23.3239 2.00000 24 -23.3091 2.00000 25 -23.1122 2.00000 26 -23.1002 2.00000 27 -22.1642 2.00000 28 -22.1608 2.00000 29 -21.8078 2.00000 30 -21.8058 2.00000 31 -21.5771 2.00000 32 -21.4924 2.00000 33 -21.2206 2.00000 34 -21.1234 2.00000 35 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2.00000 86 -8.7062 2.00000 87 -8.6649 2.00000 88 -8.5160 2.00000 89 -8.4873 2.00000 90 -8.3813 2.00000 91 -8.3300 2.00000 92 -8.2838 2.00000 93 -8.2510 2.00000 94 -8.1895 2.00000 95 -8.1268 2.00000 96 -8.1163 2.00000 97 -7.9924 2.00000 98 -7.9820 2.00000 99 -7.9039 2.00000 100 -7.8186 2.00000 101 -7.7923 2.00000 102 -7.7629 2.00000 103 -7.7342 2.00000 104 -7.7206 2.00000 105 -7.6623 2.00000 106 -7.6569 2.00000 107 -7.6406 2.00000 108 -7.5764 2.00000 109 -7.5644 2.00000 110 -7.5186 2.00000 111 -7.5029 2.00000 112 -7.4424 2.00000 113 -7.4227 2.00000 114 -7.2259 2.00000 115 -7.0910 2.00000 116 -6.9320 2.00000 117 -6.7658 2.00000 118 -6.7546 2.00000 119 -6.7050 2.00000 120 -6.6671 2.00000 121 -6.6411 2.00000 122 -6.6233 2.00000 123 -6.4974 2.00000 124 -6.4215 2.00000 125 -6.2514 2.00000 126 -6.1154 2.00000 127 -6.0163 2.00000 128 -6.0012 2.00000 129 -5.9356 2.00000 130 -5.9343 2.00000 131 -5.8824 2.00000 132 -5.8127 2.00000 133 -5.3849 2.00000 134 -5.3040 2.00000 135 -5.2537 2.00000 136 -5.1985 2.00000 137 -5.0048 2.00000 138 -4.9469 2.00000 139 -4.8548 2.00000 140 -4.7167 2.00000 141 -4.5228 2.00000 142 -4.4419 2.00000 143 -4.3840 2.00000 144 -4.2826 2.00000 145 -4.2147 2.00000 146 -4.1428 2.00000 147 -3.9066 2.00000 148 -3.8832 2.00000 149 -3.7577 2.00000 150 -3.7540 2.00000 151 -3.6559 2.00000 152 -3.6449 2.00000 153 -3.4584 2.00000 154 -3.3791 2.00000 155 -2.4509 2.00000 156 -2.3810 2.00000 157 -2.1942 2.00000 158 -2.1013 2.00000 159 -1.8922 1.98356 160 -1.8603 1.86484 161 -1.7856 0.53661 162 -0.5765 0.00000 163 -0.0338 0.00000 164 -0.0273 0.00000 165 0.6479 0.00000 166 1.0213 0.00000 167 1.4711 0.00000 168 1.5851 0.00000 169 1.7567 0.00000 170 1.8680 0.00000 171 2.0437 0.00000 172 2.1646 0.00000 173 2.4375 0.00000 174 2.4710 0.00000 175 2.6645 0.00000 176 2.6986 0.00000 177 2.8152 0.00000 178 2.8937 0.00000 179 2.9619 0.00000 180 3.0638 0.00000 181 3.0672 0.00000 182 3.1889 0.00000 183 3.1896 0.00000 184 3.2828 0.00000 185 3.3570 0.00000 186 3.4773 0.00000 187 3.5264 0.00000 188 3.6290 0.00000 189 3.6680 0.00000 190 3.7891 0.00000 191 3.8252 0.00000 192 4.0148 0.00000 193 4.0195 0.00000 194 4.1533 0.00000 195 4.1804 0.00000 196 4.2425 0.00000 197 4.3215 0.00000 198 4.3584 0.00000 199 4.4975 0.00000 200 4.5844 0.00000 201 4.5896 0.00000 202 4.7209 0.00000 203 4.9259 0.00000 204 4.9274 0.00000 205 5.0113 0.00000 206 5.0755 0.00000 207 5.1123 0.00000 208 5.2440 0.00000 209 5.3253 0.00000 210 5.3480 0.00000 211 5.4005 0.00000 212 5.4144 0.00000 213 5.4667 0.00000 214 5.6204 0.00000 215 5.6225 0.00000 216 5.6507 0.00000 217 5.7110 0.00000 218 5.7197 0.00000 219 5.7884 0.00000 220 5.8654 0.00000 221 5.9188 0.00000 222 5.9356 0.00000 223 5.9824 0.00000 224 6.0360 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3123 2.00000 2 -28.3035 2.00000 3 -26.4064 2.00000 4 -26.4029 2.00000 5 -25.6229 2.00000 6 -25.6028 2.00000 7 -25.3663 2.00000 8 -25.3524 2.00000 9 -25.1894 2.00000 10 -25.1045 2.00000 11 -24.9393 2.00000 12 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----------------------------------------------------------------------------------- 7.05653 9.79685 15.12458 0.016725 -0.000337 0.005106 3.45130 4.84656 15.12458 0.016725 -0.000337 0.005106 6.91565 9.12665 21.18516 0.038458 -0.006171 0.048764 3.31042 4.17636 21.18516 0.038458 -0.006171 0.048764 3.17389 8.15485 18.89592 0.045415 0.007937 0.033282 3.83236 1.61344 12.60898 0.025262 -0.031411 -0.017180 6.77913 3.20455 18.89592 0.045415 0.007937 0.033282 0.22713 6.56373 12.60898 0.025262 -0.031411 -0.017180 0.82209 2.40362 18.72945 -0.025220 0.015420 -0.031845 6.36625 7.55389 12.37393 -0.000440 0.007785 0.002717 4.42733 7.35392 18.72945 -0.025220 0.015420 -0.031845 2.76102 2.60360 12.37393 -0.000440 0.007785 0.002717 3.23999 8.79203 20.31369 0.019315 0.018340 -0.019064 3.85626 0.51522 11.67550 0.005827 0.002693 0.009659 6.84522 3.84173 20.31369 0.019315 0.018340 -0.019064 0.25103 5.46551 11.67550 0.005827 0.002693 0.009659 3.06511 9.21616 17.92172 -0.006055 -0.044811 0.024033 3.61000 1.02237 14.05340 -0.007691 0.004367 0.003197 6.67034 4.26586 17.92172 -0.006055 -0.044811 0.024033 0.00476 5.97266 14.05340 -0.007691 0.004367 0.003197 2.01996 7.21864 18.90091 0.006431 0.008861 -0.011969 5.16217 2.33336 12.69466 -0.003445 -0.002733 -0.000718 5.62519 2.26835 18.90091 0.006431 0.008861 -0.011969 1.55694 7.28365 12.69466 -0.003445 -0.002733 -0.000718 1.25415 0.74541 16.43735 -0.021665 -0.010515 -0.022781 5.38302 8.87925 14.30323 0.022062 0.006779 -0.004313 4.85938 5.69571 16.43735 -0.021665 -0.010515 -0.022781 1.77778 3.92896 14.30323 0.022062 0.006779 -0.004313 2.01957 5.04857 16.77752 -0.025470 -0.015532 0.011697 4.86415 4.73243 13.75482 0.000747 0.004265 0.007968 5.62480 0.09828 16.77752 -0.025470 -0.015532 0.011697 1.25892 9.68272 13.75482 0.000747 0.004265 0.007968 0.53055 7.80050 15.84744 0.005258 -0.013958 -0.008036 6.62540 1.92663 14.71281 -0.018837 0.000492 -0.008916 4.13578 2.85020 15.84744 0.005258 -0.013958 -0.008036 3.02016 6.87692 14.71281 -0.018837 0.000492 -0.008916 1.19258 0.62260 20.58262 -0.003254 0.027019 -0.044461 1.30967 7.94849 21.93206 -0.028167 0.021476 -0.012468 4.79781 5.57290 20.58262 -0.003254 0.027019 -0.044461 4.91490 2.99820 21.93206 -0.028167 0.021476 -0.012468 1.70470 5.42355 20.77020 -0.002036 0.006826 -0.045713 2.00890 2.74972 22.06874 -0.031830 0.014242 0.011260 5.30993 0.47326 20.77020 -0.002036 0.006826 -0.045713 5.61414 7.70002 22.06874 -0.031830 0.014242 0.011260 3.41487 5.08026 23.14197 -0.005271 0.025181 -0.057596 3.25567 3.23444 19.43580 -0.006919 -0.017587 -0.051881 7.02011 0.12996 23.14197 -0.005271 0.025181 -0.057596 6.86091 8.18473 19.43580 -0.006919 -0.017587 -0.051881 0.97451 1.35548 17.14498 -0.001790 0.013205 -0.006224 5.70609 8.36492 13.46415 -0.007572 -0.024736 -0.016645 4.57974 6.30578 17.14498 -0.001790 0.013205 -0.006224 2.10086 3.41462 13.46415 -0.007572 -0.024736 -0.016645 1.93100 0.16580 16.84032 0.007104 -0.006045 0.004649 4.70746 9.56975 14.03472 -0.015625 0.004694 -0.007034 5.53623 5.11610 16.84032 0.007104 -0.006045 0.004649 1.10223 4.61946 14.03472 -0.015625 0.004694 -0.007034 1.35362 4.42467 16.42500 -0.002106 0.029926 0.013254 5.73685 5.21427 13.83779 -0.009232 -0.005744 -0.003094 4.95886 9.37496 16.42500 -0.002106 0.029926 0.013254 2.13162 0.26398 13.83779 -0.009232 -0.005744 -0.003094 1.57700 5.92178 16.71202 0.007494 0.010121 0.005290 4.98964 3.94638 13.15205 -0.004136 -0.012350 0.003306 5.18224 0.97149 16.71202 0.007494 0.010121 0.005290 1.38441 8.89667 13.15205 -0.004136 -0.012350 0.003306 1.47714 7.81447 15.56268 -0.008948 0.007309 -0.007956 6.05681 2.03927 13.83795 0.012393 0.001808 0.002170 5.08237 2.86418 15.56268 -0.008948 0.007309 -0.007956 2.45157 6.98956 13.83795 0.012393 0.001808 0.002170 0.17293 7.09869 15.18155 0.000112 0.007542 0.006445 0.23766 2.43840 14.54800 0.017198 0.005075 -0.009362 3.77817 2.14839 15.18155 0.000112 0.007542 0.006445 3.84289 7.38869 14.54800 0.017198 0.005075 -0.009362 1.00574 1.22254 19.78047 0.000905 -0.025421 0.034291 1.21288 6.99542 21.68460 0.011477 -0.016224 -0.003374 4.61098 6.17283 19.78047 0.000905 -0.025421 0.034291 4.81811 2.04513 21.68460 0.011477 -0.016224 -0.003374 2.01098 0.09553 20.34893 -0.000628 0.001683 0.012244 2.11229 8.22294 21.39082 0.001224 -0.028466 0.029888 5.61621 5.04582 20.34893 -0.000628 0.001683 0.012244 5.71753 3.27265 21.39082 0.001224 -0.028466 0.029888 0.90711 4.85153 20.53048 0.010544 0.017230 0.031707 1.14637 3.09015 22.36213 0.001657 0.012709 -0.026064 4.51235 9.80182 20.53048 0.010544 0.017230 0.031707 4.75161 8.04044 22.36213 0.001657 0.012709 -0.026064 1.86411 6.02740 19.96827 -0.013158 -0.024365 0.029554 1.76777 1.93590 21.53249 0.001883 -0.006661 0.016727 5.46935 1.07711 19.96827 -0.013158 -0.024365 0.029554 5.37301 6.88619 21.53249 0.001883 -0.006661 0.016727 2.67006 5.52225 23.58392 -0.010425 0.003015 -0.008036 2.44480 3.09449 18.89262 -0.025474 0.015384 0.006509 6.27529 0.57195 23.58392 -0.010425 0.003015 -0.008036 6.05004 8.04478 18.89262 -0.025474 0.015384 0.006509 0.18194 9.38858 23.77124 0.026943 -0.028685 0.047744 0.44776 7.86469 18.94088 0.000961 0.020372 0.023270 3.78717 4.43828 23.77124 0.026943 -0.028685 0.047744 4.05300 2.91439 18.94088 0.000961 0.020372 0.023270 ----------------------------------------------------------------------------------- total drift: 0.000610 0.001271 0.000539 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6064825866 eV energy without entropy= -504.5953243997 energy(sigma->0) = -504.60090349 d Force = 0.1520070E-02[ 0.123E-02, 0.181E-02] d Energy = 0.1506594E-02 0.135E-04 d Force =-0.7278682E+01[-0.726E+01,-0.729E+01] d Ewald =-0.7278677E+01-0.505E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001507 1 .order -0.001520 -0.001808 -0.001232 (g-gl).g = 0.869E-02 g.g = 0.894E-02 gl.gl = 0.631E-02 g(Force) = 0.894E-02 g(Stress)= 0.000E+00 ortho = 0.207E-03 gamma = 1.37661 trial = 0.19605 opt step = 0.61528 (harmonic = 0.61528) maximal distance =0.00796339 next E = -504.607813 (d E = -0.00284) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1026794E-01 (-0.5275435E+00) number of electron 320.0000008 magnetization augmentation part 24.2889851 magnetization free energy = -0.499344597447E+03 energy without entropy= -0.499334820273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1059594E-01 (-0.1098123E-01) number of electron 320.0000008 magnetization augmentation part 24.2731422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 0.8303 free energy = -0.499355193389E+03 energy without entropy= -0.499340087512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1484998E-02 (-0.4267753E-03) number of electron 320.0000008 magnetization augmentation part 24.3046677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6910 1.0324 0.3495 free energy = -0.499356678387E+03 energy without entropy= -0.499353367731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2639039E-02 (-0.1854001E-03) number of electron 320.0000008 magnetization augmentation part 24.2872109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1186 2.0601 0.9581 0.3375 free energy = -0.499354039348E+03 energy without entropy= -0.499343432692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1404428E-03 (-0.1313702E-03) number of electron 320.0000008 magnetization augmentation part 24.2807715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 2.2099 0.9394 0.9394 0.3559 free energy = -0.499354179791E+03 energy without entropy= -0.499341026421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1003828E-03 (-0.3026438E-04) number of electron 320.0000008 magnetization augmentation part 24.2899646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 2.3890 1.2613 1.2613 0.3608 0.7516 free energy = -0.499354079408E+03 energy without entropy= -0.499344309323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2661690E-04 (-0.9406370E-05) number of electron 320.0000008 magnetization augmentation part 24.2845052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 2.4321 1.3331 1.3331 0.7892 0.3690 0.3690 free energy = -0.499354052791E+03 energy without entropy= -0.499342243750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1082289E-04 (-0.6278451E-05) number of electron 320.0000008 magnetization augmentation part 24.2851971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 2.4327 1.3515 1.3515 0.8121 0.3582 0.4161 0.4161 free energy = -0.499354041969E+03 energy without entropy= -0.499342478325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.7995524E-05 (-0.1525197E-05) number of electron 320.0000008 magnetization augmentation part 24.2851971 magnetization free energy = -0.499354033973E+03 energy without entropy= -0.499342794466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5429 2 -41.5429 3 -44.5460 4 -44.5460 5 -99.8807 6 -95.9839 7 -99.8807 8 -95.9837 9 -79.6748 10 -75.6591 11 -79.6748 12 -75.6596 13 -79.8809 14 -75.2765 15 -79.8809 16 -75.2759 17 -79.2222 18 -76.1301 19 -79.2222 20 -76.1301 21 -79.5525 22 -75.9245 23 -79.5525 24 -75.9241 25 -78.3625 26 -77.0414 27 -78.3626 28 -77.0415 29 -78.5562 30 -76.5462 31 -78.5562 32 -76.5461 33 -77.4981 34 -77.3275 35 -77.4981 36 -77.3275 37 -80.5872 38 -80.5821 39 -80.5872 40 -80.5821 41 -80.4680 42 -80.8295 43 -80.4680 44 -80.8295 45 -81.7248 46 -79.8215 47 -81.7248 48 -79.8215 49 -42.2932 50 -39.5066 51 -42.2932 52 -39.5067 53 -42.1121 54 -40.2512 55 -42.1121 56 -40.2512 57 -42.3345 58 -39.7860 59 -42.3345 60 -39.7860 61 -42.2175 62 -39.7168 63 -42.2175 64 -39.7167 65 -41.2328 66 -39.6238 67 -41.2329 68 -39.6237 69 -40.1096 70 -41.0730 71 -40.1096 72 -41.0730 73 -43.3809 74 -44.1338 75 -43.3809 76 -44.1338 77 -43.8608 78 -43.7659 79 -43.8608 80 -43.7659 81 -43.5370 82 -44.9311 83 -43.5370 84 -44.9311 85 -43.3619 86 -43.8488 87 -43.3619 88 -43.8488 89 -45.6070 90 -43.2149 91 -45.6070 92 -43.2149 93 -45.4783 94 -43.0892 95 -45.4783 96 -43.0892 E-fermi : -1.8072 XC(G=0): -4.3032 alpha+bet : -3.1374 Fermi energy: -1.8071523575 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3176 2.00000 2 -28.3002 2.00000 3 -26.4103 2.00000 4 -26.4032 2.00000 5 -25.6377 2.00000 6 -25.5984 2.00000 7 -25.3703 2.00000 8 -25.3439 2.00000 9 -25.2283 2.00000 10 -25.0657 2.00000 11 -24.9225 2.00000 12 -24.9195 2.00000 13 -24.4977 2.00000 14 -24.4937 2.00000 15 -24.3999 2.00000 16 -24.3791 2.00000 17 -24.1709 2.00000 18 -24.1627 2.00000 19 -24.1362 2.00000 20 -24.1178 2.00000 21 -23.9617 2.00000 22 -23.8405 2.00000 23 -23.3164 2.00000 24 -23.3014 2.00000 25 -23.1094 2.00000 26 -23.0978 2.00000 27 -22.1573 2.00000 28 -22.1537 2.00000 29 -21.8081 2.00000 30 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-25.3661 2.00000 8 -25.3532 2.00000 9 -25.1895 2.00000 10 -25.1042 2.00000 11 -24.9370 2.00000 12 -24.9364 2.00000 13 -24.5479 2.00000 14 -24.5387 2.00000 15 -24.3939 2.00000 16 -24.3835 2.00000 17 -24.2207 2.00000 18 -24.2124 2.00000 19 -24.0366 2.00000 20 -24.0085 2.00000 21 -23.9183 2.00000 22 -23.8413 2.00000 23 -23.3159 2.00000 24 -23.3084 2.00000 25 -23.1050 2.00000 26 -23.0989 2.00000 27 -22.1537 2.00000 28 -22.1515 2.00000 29 -21.8350 2.00000 30 -21.8337 2.00000 31 -21.5375 2.00000 32 -21.4953 2.00000 33 -21.1959 2.00000 34 -21.1498 2.00000 35 -20.3020 2.00000 36 -20.2792 2.00000 37 -20.2653 2.00000 38 -20.2493 2.00000 39 -20.0448 2.00000 40 -20.0042 2.00000 41 -14.6480 2.00000 42 -14.4674 2.00000 43 -14.2921 2.00000 44 -14.2843 2.00000 45 -13.6588 2.00000 46 -13.5695 2.00000 47 -13.2811 2.00000 48 -13.2204 2.00000 49 -13.0012 2.00000 50 -12.9888 2.00000 51 -12.9018 2.00000 52 -12.7795 2.00000 53 -12.5198 2.00000 54 -12.3618 2.00000 55 -11.8389 2.00000 56 -11.7986 2.00000 57 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-.952E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.05422 9.79660 15.12473 0.007833 0.001718 0.012392 3.44899 4.84630 15.12473 0.007833 0.001718 0.012392 6.91889 9.12599 21.18705 0.035289 -0.002478 0.018768 3.31366 4.17569 21.18705 0.035289 -0.002478 0.018768 3.17595 8.15709 18.89891 -0.020523 -0.070191 0.066936 3.83279 1.61057 12.60958 -0.072695 0.033458 0.038191 6.78119 3.20680 18.89891 -0.020523 -0.070191 0.066936 0.22755 6.56086 12.60958 -0.072695 0.033458 0.038191 0.82406 2.40618 18.73003 -0.029409 0.019621 -0.019459 6.36408 7.54950 12.37310 0.040396 -0.026939 -0.003752 4.42929 7.35648 18.73003 -0.029409 0.019621 -0.019459 2.75884 2.59921 12.37310 0.040396 -0.026939 -0.003752 3.24291 8.79467 20.31715 0.026219 0.005503 -0.038221 3.85733 0.51046 11.68007 0.013430 -0.043457 -0.035852 6.84814 3.84437 20.31715 0.026219 0.005503 -0.038221 0.25210 5.46076 11.68007 0.013430 -0.043457 -0.035852 3.06339 9.21641 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6.04900 8.04648 18.89479 -0.022656 0.008110 -0.006427 0.17683 9.38413 23.77293 0.009950 0.005330 0.013418 0.44754 7.86512 18.94023 0.029377 0.006916 -0.004207 3.78207 4.43384 23.77293 0.009950 0.005330 0.013418 4.05277 2.91483 18.94023 0.029377 0.006916 -0.004207 ----------------------------------------------------------------------------------- total drift: -0.002107 0.001079 0.008708 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6079670743 eV energy without entropy= -504.5967275676 energy(sigma->0) = -504.60234732 d Force = 0.1430902E-02[ 0.227E-03, 0.263E-02] d Energy = 0.1484488E-02-0.536E-04 d Force =-0.1547111E+02[-0.154E+02,-0.155E+02] d Ewald =-0.1547107E+02-0.383E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1984526E-02 (-0.1433173E+00) number of electron 320.0000009 magnetization augmentation part 24.2869835 magnetization free energy = -0.499352057442E+03 energy without entropy= -0.499341033014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2726753E-02 (-0.3010537E-02) number of electron 320.0000009 magnetization augmentation part 24.2863457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0137 1.0137 free energy = -0.499354784196E+03 energy without entropy= -0.499343531384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1398262E-03 (-0.5674831E-04) number of electron 320.0000009 magnetization augmentation part 24.2891896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 1.0257 1.5049 free energy = -0.499354644369E+03 energy without entropy= -0.499344157376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2225990E-03 (-0.3903989E-04) number of electron 320.0000009 magnetization augmentation part 24.2794247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 1.8487 0.9974 0.2736 free energy = -0.499354866968E+03 energy without entropy= -0.499340997346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2548746E-03 (-0.2137121E-04) number of electron 320.0000009 magnetization augmentation part 24.2891542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1305 2.2636 1.0153 1.0153 0.2278 free energy = -0.499354612094E+03 energy without entropy= -0.499344025394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6094826E-05 (-0.5973230E-05) number of electron 320.0000009 magnetization augmentation part 24.2891542 magnetization free energy = -0.499354605999E+03 energy without entropy= -0.499343562607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5393 2 -41.5393 3 -44.5470 4 -44.5470 5 -99.8748 6 -95.9866 7 -99.8748 8 -95.9863 9 -79.6718 10 -75.6693 11 -79.6718 12 -75.6699 13 -79.8827 14 -75.2757 15 -79.8827 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4.43161 23.77398 -0.000442 0.026074 -0.007531 4.05306 2.91515 18.93984 0.015320 0.010005 -0.004326 ----------------------------------------------------------------------------------- total drift: 0.003950 0.000680 0.009197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6095513415 eV energy without entropy= -504.5985079496 energy(sigma->0) = -504.60402965 d Force = 0.1577248E-02[ 0.104E-02, 0.212E-02] d Energy = 0.1584267E-02-0.702E-05 d Force =-0.1042176E+02[-0.104E+02,-0.104E+02] d Ewald =-0.1042175E+02-0.956E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001584 1 .order -0.001577 -0.002119 -0.001036 (g-gl).g = 0.693E-02 g.g = 0.715E-02 gl.gl = 0.894E-02 g(Force) = 0.715E-02 g(Stress)= 0.000E+00 ortho = 0.542E-03 gamma = 0.77481 trial = 0.27990 opt step = 0.54767 (harmonic = 0.54767) maximal distance =0.00576039 next E = -504.610040 (d E = -0.00207) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2885610E-02 (-0.1310706E+00) number of electron 320.0000010 magnetization augmentation part 24.2880745 magnetization free energy = -0.499351726484E+03 energy without entropy= -0.499340681757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2521469E-02 (-0.2767716E-02) number of electron 320.0000010 magnetization augmentation part 24.2869665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0135 1.0135 free energy = -0.499354247953E+03 energy without entropy= -0.499342819224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9425512E-04 (-0.7979943E-04) number of electron 320.0000010 magnetization augmentation part 24.2911639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 0.9600 1.1757 free energy = -0.499354153698E+03 energy without entropy= -0.499343997224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2411796E-03 (-0.1199169E-03) number of electron 320.0000010 magnetization augmentation part 24.2803766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0376 1.8614 0.9948 0.2567 free energy = -0.499354394877E+03 energy without entropy= -0.499340510456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2984043E-03 (-0.5381831E-04) number of electron 320.0000010 magnetization augmentation part 24.2905946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0530 2.1535 0.9135 0.9135 0.2315 free energy = -0.499354096473E+03 energy without entropy= -0.499343638987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7596358E-05 (-0.2525309E-04) number of electron 320.0000010 magnetization augmentation part 24.2879862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 2.3485 1.0548 1.0548 0.2286 0.3184 free energy = -0.499354104069E+03 energy without entropy= -0.499342728485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1869335E-04 (-0.2003688E-04) number of electron 320.0000010 magnetization augmentation part 24.2887764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 2.3981 1.1365 1.1365 0.7396 0.2274 0.2947 free energy = -0.499354085376E+03 energy without entropy= -0.499342981547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2723682E-06 (-0.6271170E-06) number of electron 320.0000010 magnetization augmentation part 24.2887764 magnetization free energy = -0.499354085103E+03 energy without entropy= -0.499342950834E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5354 2 -41.5354 3 -44.5487 4 -44.5487 5 -99.8694 6 -95.9889 7 -99.8694 8 -95.9890 9 -79.6687 10 -75.6795 11 -79.6687 12 -75.6796 13 -79.8846 14 -75.2720 15 -79.8846 16 -75.2717 17 -79.1852 18 -76.1331 19 -79.1852 20 -76.1331 21 -79.5530 22 -75.9238 23 -79.5530 24 -75.9237 25 -78.3534 26 -77.0368 27 -78.3534 28 -77.0367 29 -78.5384 30 -76.5510 31 -78.5384 32 -76.5509 33 -77.4942 34 -77.3182 35 -77.4942 36 -77.3182 37 -80.5932 38 -80.5948 39 -80.5932 40 -80.5948 41 -80.4713 42 -80.8308 43 -80.4713 44 -80.8308 45 -81.7309 46 -79.8112 47 -81.7309 48 -79.8112 49 -42.2806 50 -39.4968 51 -42.2806 52 -39.4969 53 -42.0944 54 -40.2485 55 -42.0944 56 -40.2485 57 -42.3243 58 -39.7939 59 -42.3243 60 -39.7939 61 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----------------------------------------------------------------------------------------------- 0.208E+02 0.531E+02 0.107E+03 -.504E-12 0.504E-12 -.424E-11 -.208E+02 -.531E+02 -.107E+03 -.467E-03 0.379E-02 0.560E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.05209 9.79639 15.12520 -0.004799 0.007884 0.022987 3.44686 4.84609 15.12520 -0.004799 0.007884 0.022987 6.92310 9.12525 21.18947 0.019618 0.002704 -0.020129 3.31787 4.17495 21.18947 0.019618 0.002704 -0.020129 3.17749 8.15752 18.90370 -0.006800 0.076948 -0.079556 3.83130 1.60855 12.61121 0.020662 -0.082874 -0.005917 6.78273 3.20722 18.90370 -0.006800 0.076948 -0.079556 0.22606 6.55884 12.61121 0.020662 -0.082874 -0.005917 0.82527 2.40929 18.73010 0.000505 -0.009409 0.002415 6.36294 7.54435 12.37216 -0.017011 0.020631 -0.016457 4.43051 7.35959 18.73010 0.000505 -0.009409 0.002415 2.75771 2.59406 12.37216 -0.017011 0.020631 -0.016457 3.24656 8.79748 20.31964 0.022616 -0.001041 0.003337 3.85878 0.50450 11.68375 0.005737 0.028679 0.020640 6.85180 3.84719 20.31964 0.022616 -0.001041 0.003337 0.25354 5.45480 11.68375 0.005737 0.028679 0.020640 3.06175 9.21680 17.92745 0.011211 -0.031759 0.046705 3.60927 1.02234 14.05842 -0.007814 0.002800 -0.012533 6.66698 4.26651 17.92745 0.011211 -0.031759 0.046705 0.00403 5.97264 14.05842 -0.007814 0.002800 -0.012533 2.02359 7.22257 18.90991 0.004222 -0.024077 0.015484 5.15866 2.33186 12.69476 0.001572 0.005765 -0.017301 5.62882 2.27227 18.90991 0.004222 -0.024077 0.015484 1.55343 7.28215 12.69476 0.001572 0.005765 -0.017301 1.24633 0.74043 16.44272 -0.003667 -0.009374 0.009894 5.38407 8.87617 14.29870 0.010365 0.009374 -0.003582 4.85156 5.69072 16.44272 -0.003667 -0.009374 0.009894 1.77883 3.92588 14.29870 0.010365 0.009374 -0.003582 2.00648 5.05976 16.76525 0.000413 0.011621 0.035410 4.86411 4.72408 13.76367 0.002726 -0.002721 -0.007422 5.61172 0.10947 16.76525 0.000413 0.011621 0.035410 1.25888 9.67437 13.76367 0.002726 -0.002721 -0.007422 0.52971 7.79614 15.85102 -0.009543 -0.009445 -0.009771 6.62595 1.92569 14.70803 0.034925 0.014936 0.025515 4.13495 2.84584 15.85102 -0.009543 -0.009445 -0.009771 3.02071 6.87599 14.70803 0.034925 0.014936 0.025515 1.19938 0.62470 20.58165 0.014299 -0.018108 0.036445 1.31044 7.94415 21.93222 -0.015831 -0.024292 -0.019965 4.80462 5.57499 20.58165 0.014299 -0.018108 0.036445 4.91568 2.99385 21.93222 -0.015831 -0.024292 -0.019965 1.71328 5.42687 20.76923 0.018553 -0.006826 0.032780 2.00552 2.75678 22.06500 0.007194 -0.006761 0.017026 5.31851 0.47658 20.76923 0.018553 -0.006826 0.032780 5.61075 7.70708 22.06500 0.007194 -0.006761 0.017026 3.42045 5.07843 23.14014 0.006180 -0.030638 0.056035 3.25705 3.23756 19.43311 0.002612 0.019318 0.032716 7.02568 0.12813 23.14014 0.006180 -0.030638 0.056035 6.86228 8.18786 19.43311 0.002612 0.019318 0.032716 0.97061 1.35197 17.15122 -0.001178 0.000353 -0.027534 5.70626 8.36098 13.46077 -0.009685 -0.025381 -0.024532 4.57585 6.30227 17.15122 -0.001178 0.000353 -0.027534 2.10102 3.41068 13.46077 -0.009685 -0.025381 -0.024532 1.92715 0.16268 16.84310 -0.013235 0.007157 -0.005034 4.70742 9.56543 14.03027 -0.005956 -0.001758 -0.000296 5.53238 5.11297 16.84310 -0.013235 0.007157 -0.005034 1.10218 4.61513 14.03027 -0.005956 -0.001758 -0.000296 1.34403 4.42597 16.42695 -0.029111 0.011780 0.000383 5.73511 5.20844 13.84203 0.005077 0.003431 0.001206 4.94927 9.37626 16.42695 -0.029111 0.011780 0.000383 2.12987 0.25814 13.84203 0.005077 0.003431 0.001206 1.55862 5.92962 16.68426 0.010970 0.006454 0.008309 4.98744 3.93821 13.15957 0.000220 -0.008413 -0.000453 5.16386 0.97933 16.68426 0.010970 0.006454 0.008309 1.38221 8.88850 13.15957 0.000220 -0.008413 -0.000453 1.47395 7.82187 15.56110 0.005066 0.000979 -0.007408 6.05701 2.03923 13.83622 0.003082 -0.000191 -0.022414 5.07919 2.87157 15.56110 0.005066 0.000979 -0.007408 2.45177 6.98952 13.83622 0.003082 -0.000191 -0.022414 0.17431 7.09589 15.18063 -0.001452 0.006056 0.011278 0.23859 2.43831 14.54417 -0.005317 -0.011964 -0.008226 3.77954 2.14559 15.18063 -0.001452 0.006056 0.011278 3.84382 7.38861 14.54417 -0.005317 -0.011964 -0.008226 1.01378 1.22635 19.78406 -0.013640 -0.002264 -0.034338 1.22019 6.99061 21.67804 0.007848 0.021467 0.010902 4.61902 6.17665 19.78406 -0.013640 -0.002264 -0.034338 4.82542 2.04032 21.67804 0.007848 0.021467 0.010902 2.02009 0.09966 20.35032 -0.012447 0.002681 0.007197 2.11461 8.22348 21.39658 0.006624 -0.018183 0.025015 5.62532 5.04995 20.35032 -0.012447 0.002681 0.007197 5.71984 3.27318 21.39658 0.006624 -0.018183 0.025015 0.91485 4.85753 20.53214 -0.014319 -0.007258 0.017869 1.14006 3.09946 22.34447 -0.032013 0.027691 -0.023028 4.52008 9.80782 20.53214 -0.014319 -0.007258 0.017869 4.74530 8.04976 22.34447 -0.032013 0.027691 -0.023028 1.87132 6.03211 19.96945 0.000674 0.001504 -0.022588 1.77113 1.93858 21.53264 -0.001434 -0.005367 0.016426 5.47656 1.08182 19.96945 0.000674 0.001504 -0.022588 5.37636 6.88888 21.53264 -0.001434 -0.005367 0.016426 2.67378 5.52654 23.57471 0.016342 -0.009632 -0.030311 2.44213 3.09812 18.89682 -0.026093 -0.001297 -0.025366 6.27902 0.57624 23.57471 0.016342 -0.009632 -0.030311 6.04736 8.04842 18.89682 -0.026093 -0.001297 -0.025366 0.17192 9.37978 23.77499 -0.010165 0.045985 -0.027299 0.44809 7.86575 18.93947 0.002199 0.012834 -0.004515 3.77716 4.42948 23.77499 -0.010165 0.045985 -0.027299 4.05333 2.91545 18.93947 0.002199 0.012834 -0.004515 ----------------------------------------------------------------------------------- total drift: 0.000455 -0.002081 0.001542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6099961300 eV energy without entropy= -504.5988618607 energy(sigma->0) = -504.60442900 d Force = 0.4493687E-03[-0.922E-04, 0.991E-03] d Energy = 0.4447886E-03 0.458E-05 d Force =-0.9939202E+01[-0.992E+01,-0.995E+01] d Ewald =-0.9939194E+01-0.741E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3529721E-02 (-0.1983718E+00) number of electron 320.0000011 magnetization augmentation part 24.2914698 magnetization free energy = -0.499350555655E+03 energy without entropy= -0.499340096085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3882286E-02 (-0.4138674E-02) number of electron 320.0000011 magnetization augmentation part 24.2844890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9324 0.9324 free energy = -0.499354437941E+03 energy without entropy= -0.499341779073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3599870E-03 (-0.1287499E-03) number of electron 320.0000011 magnetization augmentation part 24.3009418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7595 1.0852 0.4338 free energy = -0.499354797928E+03 energy without entropy= -0.499348123933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5869655E-03 (-0.7841792E-04) number of electron 320.0000011 magnetization augmentation part 24.2852285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 1.9945 0.9612 0.2780 free energy = -0.499354210962E+03 energy without entropy= -0.499341451892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1024328E-03 (-0.3531539E-04) number of electron 320.0000011 magnetization augmentation part 24.2920575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 2.2631 1.0237 1.0237 0.2735 free energy = -0.499354108529E+03 energy without entropy= -0.499343591470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4779286E-06 (-0.9023940E-05) number of electron 320.0000011 magnetization augmentation part 24.2920575 magnetization free energy = -0.499354109007E+03 energy without entropy= -0.499342934126E+03 -------------------------------------------------------------------------------------------------------- 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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----------------------------------------------------------------------------------- 7.05074 9.79639 15.12586 -0.011520 0.009471 0.020058 3.44550 4.84610 15.12586 -0.011520 0.009471 0.020058 6.92593 9.12485 21.19059 0.007312 0.007258 -0.036468 3.32070 4.17455 21.19059 0.007312 0.007258 -0.036468 3.17830 8.15901 18.90529 0.012777 0.016504 -0.028895 3.83074 1.60601 12.61209 0.034191 -0.016387 0.002816 6.78354 3.20871 18.90529 0.012777 0.016504 -0.028895 0.22550 6.55630 12.61209 0.034191 -0.016387 0.002816 0.82601 2.41100 18.73019 0.007673 -0.012524 0.006324 6.36199 7.54160 12.37134 -0.013694 0.007965 -0.014474 4.43124 7.36130 18.73019 0.007673 -0.012524 0.006324 2.75676 2.59131 12.37134 -0.013694 0.007965 -0.014474 3.24911 8.79915 20.32118 0.017267 -0.001530 0.008705 3.85973 0.50140 11.68629 0.004141 0.001859 0.001773 6.85434 3.84886 20.32118 0.017267 -0.001530 0.008705 0.25449 5.45169 11.68629 0.004141 0.001859 0.001773 3.06094 9.21652 17.92987 0.002643 0.040385 -0.014586 3.60892 1.02239 14.05970 -0.010032 -0.007438 -0.008268 6.66618 4.26623 17.92987 0.002643 0.040385 -0.014586 0.00369 5.97269 14.05970 -0.010032 -0.007438 -0.008268 2.02523 7.22365 18.91281 -0.011862 -0.030092 0.017711 5.15789 2.33161 12.69442 -0.014737 -0.010429 -0.013091 5.63046 2.27335 18.91281 -0.011862 -0.030092 0.017711 1.55265 7.28190 12.69442 -0.014737 -0.010429 -0.013091 1.24377 0.73871 16.44439 0.001268 -0.014701 0.006850 5.38462 8.87564 14.29762 0.008731 -0.002523 -0.033872 4.84901 5.68900 16.44439 0.001268 -0.014701 0.006850 1.77938 3.92535 14.29762 0.008731 -0.002523 -0.033872 2.00244 5.06339 16.76234 -0.009332 -0.008301 0.031487 4.86412 4.72148 13.76620 0.007901 0.001909 -0.005764 5.60767 0.11310 16.76234 -0.009332 -0.008301 0.031487 1.25888 9.67178 13.76620 0.007901 0.001909 -0.005764 0.52935 7.79449 15.85176 -0.004920 0.006386 0.005140 6.62668 1.92565 14.70714 0.017562 0.010362 0.017458 4.13459 2.84420 15.85176 -0.004920 0.006386 0.005140 3.02144 6.87595 14.70714 0.017562 0.010362 0.017458 1.20151 0.62540 20.58160 0.015066 -0.027218 0.055860 1.31044 7.94269 21.93173 -0.021966 -0.022373 -0.002829 4.80674 5.57570 20.58160 0.015066 -0.027218 0.055860 4.91568 2.99239 21.93173 -0.021966 -0.022373 -0.002829 1.71623 5.42783 20.76924 0.014912 -0.010875 0.046039 2.00464 2.75890 22.06430 -0.016197 -0.007981 0.025148 5.32146 0.47754 20.76924 0.014912 -0.010875 0.046039 5.60987 7.70920 22.06430 -0.016197 -0.007981 0.025148 3.42235 5.07730 23.14038 -0.008855 0.000371 0.024986 3.25722 3.23889 19.43283 0.003861 0.011600 0.014169 7.02759 0.12700 23.14038 -0.008855 0.000371 0.024986 6.86246 8.18919 19.43283 0.003861 0.011600 0.014169 0.96941 1.35099 17.15254 -0.005024 0.006387 -0.021744 5.70618 8.35899 13.45889 -0.012621 -0.011321 -0.001640 4.57464 6.30128 17.15254 -0.005024 0.006387 -0.021744 2.10095 3.40870 13.45889 -0.012621 -0.011321 -0.001640 1.92578 0.16184 16.84386 -0.013126 0.007160 -0.004758 4.70716 9.56415 14.02887 0.004426 -0.009600 0.005717 5.53101 5.11214 16.84386 -0.013126 0.007160 -0.004758 1.10193 4.61385 14.02887 0.004426 -0.009600 0.005717 1.34053 4.42668 16.42756 -0.015220 0.023881 0.005078 5.73470 5.20677 13.84332 0.000535 0.000289 0.001162 4.94577 9.37698 16.42756 -0.015220 0.023881 0.005078 2.12947 0.25648 13.84332 0.000535 0.000289 0.001162 1.55338 5.93209 16.67609 0.008257 0.015365 0.009385 4.98675 3.93555 13.16184 0.001609 -0.010233 -0.003402 5.15861 0.98179 16.67609 0.008257 0.015365 0.009385 1.38152 8.88584 13.16184 0.001609 -0.010233 -0.003402 1.47296 7.82415 15.56048 0.007313 -0.002405 -0.008744 6.05718 2.03922 13.83523 0.005398 -0.002421 -0.016101 5.07819 2.87386 15.56048 0.007313 -0.002405 -0.008744 2.45195 6.98952 13.83523 0.005398 -0.002421 -0.016101 0.17472 7.09525 15.18065 -0.007475 -0.003807 0.001301 0.23890 2.43811 14.54279 0.008066 -0.005442 -0.009241 3.77996 2.14496 15.18065 -0.007475 -0.003807 0.001301 3.84414 7.38841 14.54279 0.008066 -0.005442 -0.009241 1.01598 1.22716 19.78489 -0.017903 0.006182 -0.050648 1.22259 6.98939 21.67624 0.002907 0.009177 0.008422 4.62121 6.17746 19.78489 -0.017903 0.006182 -0.050648 4.82782 2.03909 21.67624 0.002907 0.009177 0.008422 2.02268 0.10088 20.35093 -0.009851 -0.000066 0.005806 2.11524 8.22307 21.39905 0.024648 -0.007165 0.010322 5.62792 5.05117 20.35093 -0.009851 -0.000066 0.005806 5.72048 3.27277 21.39905 0.024648 -0.007165 0.010322 0.91694 4.85927 20.53317 -0.011706 -0.010346 0.015626 1.13743 3.10291 22.33862 -0.008628 0.019319 -0.033400 4.52218 9.80956 20.53317 -0.011706 -0.010346 0.015626 4.74267 8.05320 22.33862 -0.008628 0.019319 -0.033400 1.87345 6.03340 19.96960 0.005763 0.004365 -0.028998 1.77209 1.93914 21.53302 0.000039 0.003954 0.020566 5.47868 1.08311 19.96960 0.005763 0.004365 -0.028998 5.37733 6.88944 21.53302 0.000039 0.003954 0.020566 2.67505 5.52773 23.57138 0.016260 -0.010175 -0.027917 2.44072 3.09926 18.89763 -0.000579 -0.001002 -0.012548 6.28029 0.57744 23.57138 0.016260 -0.010175 -0.027917 6.04596 8.04956 18.89763 -0.000579 -0.001002 -0.012548 0.16882 9.37791 23.77579 0.005126 0.016796 0.004958 0.44845 7.86633 18.93894 -0.020405 0.019411 0.004520 3.77406 4.42761 23.77579 0.005126 0.016796 0.004958 4.05369 2.91603 18.93894 -0.020405 0.019411 0.004520 ----------------------------------------------------------------------------------- total drift: -0.000655 -0.000794 0.001646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6112843526 eV energy without entropy= -504.6001094711 energy(sigma->0) = -504.60569691 d Force = 0.1273550E-02[ 0.704E-03, 0.184E-02] d Energy = 0.1288223E-02-0.147E-04 d Force =-0.8715261E+01[-0.869E+01,-0.874E+01] d Ewald =-0.8715255E+01-0.607E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001288 1 .order -0.001274 -0.001843 -0.000704 (g-gl).g = 0.702E-02 g.g = 0.587E-02 gl.gl = 0.715E-02 g(Force) = 0.587E-02 g(Stress)= 0.000E+00 ortho =-0.344E-03 gamma = 0.98237 trial = 0.33345 opt step = 0.53931 (harmonic = 0.53931) maximal distance =0.00587480 next E = -504.611487 (d E = -0.00149) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1947948E-02 (-0.7556342E-01) number of electron 320.0000011 magnetization augmentation part 24.2922075 magnetization free energy = -0.499352160581E+03 energy without entropy= -0.499341575047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1504656E-02 (-0.1605909E-02) number of electron 320.0000011 magnetization augmentation part 24.2879733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 0.9230 free energy = -0.499353665238E+03 energy without entropy= -0.499341754556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1452235E-03 (-0.1122923E-03) number of electron 320.0000011 magnetization augmentation part 24.2980423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 1.0888 0.4224 free energy = -0.499353810461E+03 energy without entropy= -0.499345506393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2224248E-03 (-0.3891975E-04) number of electron 320.0000011 magnetization augmentation part 24.2882627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0191 1.8511 0.9305 0.2758 free energy = -0.499353588036E+03 energy without entropy= -0.499341491800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1540826E-04 (-0.6976797E-04) number of electron 320.0000011 magnetization augmentation part 24.2930799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 2.1020 0.9441 0.3848 0.2632 free energy = -0.499353603444E+03 energy without entropy= -0.499343179590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5818858E-04 (-0.5423679E-04) number of electron 320.0000011 magnetization augmentation part 24.2920508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0088 2.3527 1.0420 1.0420 0.2666 0.3406 free energy = -0.499353545256E+03 energy without entropy= -0.499342764256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5414986E-06 (-0.2047271E-05) number of electron 320.0000011 magnetization augmentation part 24.2920508 magnetization free energy = -0.499353544714E+03 energy without entropy= -0.499342588470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5308 2 -41.5308 3 -44.5476 4 -44.5476 5 -99.8643 6 -95.9895 7 -99.8643 8 -95.9893 9 -79.6593 10 -75.6737 11 -79.6593 12 -75.6736 13 -79.8798 14 -75.2791 15 -79.8798 16 -75.2797 17 -79.1934 18 -76.1395 19 -79.1934 20 -76.1393 21 -79.5472 22 -75.9143 23 -79.5472 24 -75.9144 25 -78.3560 26 -77.0260 27 -78.3560 28 -77.0261 29 -78.5279 30 -76.5515 31 -78.5278 32 -76.5516 33 -77.4968 34 -77.3083 35 -77.4968 36 -77.3083 37 -80.5964 38 -80.6083 39 -80.5964 40 -80.6083 41 -80.4658 42 -80.8282 43 -80.4658 44 -80.8282 45 -81.7393 46 -79.7991 47 -81.7393 48 -79.7991 49 -42.2834 50 -39.4689 51 -42.2834 52 -39.4689 53 -42.0994 54 -40.2435 55 -42.0994 56 -40.2435 57 -42.3114 58 -39.7985 59 -42.3114 60 -39.7985 61 -42.1787 62 -39.7108 63 -42.1787 64 -39.7108 65 -41.2423 66 -39.6103 67 -41.2423 68 -39.6103 69 -40.1142 70 -41.0557 71 -40.1142 72 -41.0558 73 -43.4255 74 -44.1359 75 -43.4255 76 -44.1359 77 -43.8568 78 -43.8198 79 -43.8568 80 -43.8197 81 -43.5456 82 -44.9188 83 -43.5456 84 -44.9188 85 -43.3649 86 -43.8438 87 -43.3649 88 -43.8438 89 -45.6087 90 -43.1844 91 -45.6087 92 -43.1844 93 -45.4964 94 -43.0617 95 -45.4964 96 -43.0617 E-fermi : 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70633 -6.68206 -5.85515 0.03897 0.12663 -0.07101 ------------------------------------------------------------------------------------- Total 2.98835 -1.96501 -1.94149 0.19129 0.13145 -0.03964 in kB 2.57955 -1.69620 -1.67590 0.16512 0.11347 -0.03421 external pressure = -0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.124E-03 0.101E-03 0.382E+02 0.577E+01 -.642E+01 -.448E+02 -.685E+01 0.214E+01 0.660E+01 0.107E+01 0.425E+01 -.116E-03 -.170E-04 -.881E-03 -.322E+02 0.514E+02 -.240E+03 0.354E+02 -.570E+02 0.245E+03 -.322E+01 0.568E+01 -.531E+01 0.320E-03 -.158E-03 -.167E-03 -.315E+02 0.203E+02 -.102E+02 0.377E+02 -.227E+02 0.639E+01 -.623E+01 0.249E+01 0.381E+01 0.194E-03 0.308E-04 -.848E-03 -.322E+02 0.514E+02 -.240E+03 0.354E+02 -.570E+02 0.245E+03 -.322E+01 0.568E+01 -.531E+01 0.320E-03 -.158E-03 -.167E-03 -.315E+02 0.203E+02 -.102E+02 0.377E+02 -.227E+02 0.639E+01 -.623E+01 0.249E+01 0.381E+01 0.194E-03 0.270E-04 -.858E-03 ----------------------------------------------------------------------------------------------- 0.205E+02 0.525E+02 0.107E+03 0.810E-12 0.394E-12 -.509E-11 -.205E+02 -.525E+02 -.107E+03 0.109E-01 -.120E-01 -.235E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04990 9.79639 15.12627 -0.015751 0.010518 0.018414 3.44467 4.84610 15.12627 -0.015751 0.010518 0.018414 6.92768 9.12460 21.19128 -0.000403 0.009998 -0.046828 3.32245 4.17431 21.19128 -0.000403 0.009998 -0.046828 3.17881 8.15993 18.90627 0.024817 -0.021647 0.003201 3.83039 1.60444 12.61263 0.042364 0.023690 0.003913 6.78404 3.20963 18.90627 0.024817 -0.021647 0.003201 0.22516 6.55473 12.61263 0.042364 0.023690 0.003913 0.82646 2.41206 18.73024 0.011641 -0.013906 0.009083 6.36141 7.53990 12.37083 -0.010851 -0.000289 -0.012099 4.43170 7.36235 18.73024 0.011641 -0.013906 0.009083 2.75617 2.58961 12.37083 -0.010851 -0.000289 -0.012099 3.25068 8.80018 20.32213 0.013685 -0.002510 0.011136 3.86032 0.49948 11.68785 0.002650 -0.011056 -0.007513 6.85592 3.84989 20.32213 0.013685 -0.002510 0.011136 0.25508 5.44977 11.68785 0.002650 -0.011056 -0.007513 3.06045 9.21635 17.93136 -0.002690 0.084893 -0.051946 3.60871 1.02242 14.06049 -0.011490 -0.013576 -0.007096 6.66568 4.26606 17.93136 -0.002690 0.084893 -0.051946 0.00347 5.97272 14.06049 -0.011490 -0.013576 -0.007096 2.02624 7.22431 18.91459 -0.021647 -0.033476 0.019373 5.15741 2.33145 12.69421 -0.025469 -0.021040 -0.010127 5.63147 2.27402 18.91459 -0.021647 -0.033476 0.019373 1.55218 7.28175 12.69421 -0.025469 -0.021040 -0.010127 1.24220 0.73765 16.44542 0.005060 -0.017567 0.004947 5.38496 8.87532 14.29695 0.007831 -0.010151 -0.052346 4.84743 5.68794 16.44542 0.005060 -0.017567 0.004947 1.77972 3.92502 14.29695 0.007831 -0.010151 -0.052346 1.99994 5.06564 16.76054 -0.015622 -0.019386 0.029363 4.86412 4.71988 13.76777 0.010873 0.005058 -0.005101 5.60518 0.11534 16.76054 -0.015622 -0.019386 0.029363 1.25889 9.67018 13.76777 0.010873 0.005058 -0.005101 0.52913 7.79348 15.85222 -0.001570 0.015423 0.013654 6.62713 1.92563 14.70659 0.006835 0.007428 0.012823 4.13437 2.84318 15.85222 -0.001570 0.015423 0.013654 3.02189 6.87593 14.70659 0.006835 0.007428 0.012823 1.20282 0.62584 20.58156 0.015959 -0.033035 0.068312 1.31044 7.94179 21.93142 -0.025380 -0.022084 0.007990 4.80806 5.57613 20.58156 0.015959 -0.033035 0.068312 4.91568 2.99149 21.93142 -0.025380 -0.022084 0.007990 1.71805 5.42843 20.76924 0.012590 -0.013210 0.054782 2.00410 2.76021 22.06387 -0.031850 -0.008527 0.030033 5.32328 0.47813 20.76924 0.012590 -0.013210 0.054782 5.60933 7.71050 22.06387 -0.031850 -0.008527 0.030033 3.42353 5.07660 23.14053 -0.018881 0.019546 0.007769 3.25733 3.23971 19.43265 0.004651 0.006553 0.003100 7.02876 0.12631 23.14053 -0.018881 0.019546 0.007769 6.86257 8.19001 19.43265 0.004651 0.006553 0.003100 0.96866 1.35038 17.15336 -0.007330 0.010052 -0.018207 5.70613 8.35776 13.45773 -0.014246 -0.002697 0.012215 4.57390 6.30067 17.15336 -0.007330 0.010052 -0.018207 2.10090 3.40747 13.45773 -0.014246 -0.002697 0.012215 1.92493 0.16133 16.84433 -0.012928 0.007104 -0.004497 4.70701 9.56336 14.02800 0.010869 -0.014603 0.009426 5.53017 5.11162 16.84433 -0.012928 0.007104 -0.004497 1.10178 4.61306 14.02800 0.010869 -0.014603 0.009426 1.33837 4.42712 16.42794 -0.007188 0.031318 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21.67512 -0.000011 0.002156 0.006782 2.02428 0.10163 20.35131 -0.008446 -0.001594 0.005011 2.11564 8.22282 21.40058 0.035542 -0.000496 0.001363 5.62952 5.05193 20.35131 -0.008446 -0.001594 0.005011 5.72087 3.27252 21.40058 0.035542 -0.000496 0.001363 0.91823 4.86034 20.53380 -0.009823 -0.012127 0.014294 1.13581 3.10503 22.33502 0.007490 0.013381 -0.040779 4.52347 9.81064 20.53380 -0.009823 -0.012127 0.014294 4.74104 8.05533 22.33502 0.007490 0.013381 -0.040779 1.87476 6.03420 19.96969 0.008882 0.005946 -0.032540 1.77269 1.93949 21.53325 0.000896 0.009880 0.023162 5.48000 1.08391 19.96969 0.008882 0.005946 -0.032540 5.37792 6.88979 21.53325 0.000896 0.009880 0.023162 2.67583 5.52847 23.56932 0.017963 -0.011488 -0.027562 2.43986 3.09996 18.89812 0.015176 -0.000816 -0.004631 6.28107 0.57818 23.56932 0.017963 -0.011488 -0.027562 6.04509 8.05026 18.89812 0.015176 -0.000816 -0.004631 0.16691 9.37676 23.77628 0.013519 -0.000154 0.023470 0.44868 7.86668 18.93861 -0.034319 0.023407 0.010170 3.77214 4.42646 23.77628 0.013519 -0.000154 0.023470 4.05392 2.91639 18.93861 -0.034319 0.023407 0.010170 ----------------------------------------------------------------------------------- total drift: -0.001155 0.003371 0.002742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6114992720 eV energy without entropy= -504.6005430272 energy(sigma->0) = -504.60602115 d Force = 0.2168122E-03[-0.768E-06, 0.434E-03] d Energy = 0.2149195E-03 0.189E-05 d Force =-0.5357444E+01[-0.535E+01,-0.537E+01] d Ewald =-0.5357441E+01-0.223E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2742329E-02 (-0.1615650E+00) number of electron 320.0000010 magnetization augmentation part 24.2912948 magnetization free energy = -0.499350802927E+03 energy without entropy= -0.499340397097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3088742E-02 (-0.3324255E-02) number of electron 320.0000010 magnetization augmentation part 24.2879901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 0.9450 free energy = -0.499353891669E+03 energy without entropy= -0.499342213932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4030706E-04 (-0.7219253E-04) number of electron 320.0000010 magnetization augmentation part 24.2975256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7908 1.0177 0.5640 free energy = -0.499353931976E+03 energy without entropy= -0.499345804422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1185646E-03 (-0.4551018E-04) number of electron 320.0000010 magnetization augmentation part 24.2850516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 2.0025 0.9865 0.2629 free energy = -0.499353813411E+03 energy without entropy= -0.499341079068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1376533E-03 (-0.2814985E-04) number of electron 320.0000010 magnetization augmentation part 24.2922021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 2.3186 1.0301 1.0301 0.2571 free energy = -0.499353675758E+03 energy without entropy= -0.499343385822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1153388E-05 (-0.7297870E-05) number of electron 320.0000010 magnetization augmentation part 24.2922021 magnetization free energy = -0.499353676911E+03 energy without entropy= -0.499342852451E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5328 2 -41.5328 3 -44.5461 4 -44.5461 5 -99.8719 6 -95.9878 7 -99.8719 8 -95.9880 9 -79.6726 10 -75.6641 11 -79.6726 12 -75.6637 13 -79.8840 14 -75.2761 15 -79.8840 16 -75.2768 17 -79.1980 18 -76.1408 19 -79.1980 20 -76.1408 21 -79.5521 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289262 Edisp (eV): -5.25935 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 78982.98623 79202.69826-85740.93056 -323.72581 513.88989 130.04896 Hartree 83777.84729 84047.07200-78098.84410 -134.17090 242.91413 105.75968 E(xc) -1470.26253 -1470.35062 -1473.28237 -0.95786 1.45610 0.21305 Local ************************159488.67938 411.87837 -692.43985 -239.03385 n-local -843.91021 -837.23668 -853.69433 -2.43477 1.79066 0.61642 augment 206.47746 210.38999 219.15526 2.95747 -4.26308 0.33273 Kinetic 6059.37806 6101.58393 6249.87859 46.56216 -63.14794 2.02694 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70749 -6.67951 -5.85685 0.03889 0.12620 -0.07129 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-.198E-02 -.319E+02 0.515E+02 -.240E+03 0.351E+02 -.572E+02 0.245E+03 -.319E+01 0.569E+01 -.532E+01 0.543E-03 -.226E-03 -.646E-03 -.316E+02 0.203E+02 -.101E+02 0.378E+02 -.228E+02 0.626E+01 -.624E+01 0.250E+01 0.382E+01 0.354E-04 0.193E-03 -.179E-02 -.319E+02 0.515E+02 -.240E+03 0.351E+02 -.572E+02 0.245E+03 -.319E+01 0.569E+01 -.532E+01 0.543E-03 -.228E-03 -.647E-03 -.316E+02 0.203E+02 -.101E+02 0.378E+02 -.228E+02 0.626E+01 -.624E+01 0.250E+01 0.382E+01 0.355E-04 0.173E-03 -.184E-02 ----------------------------------------------------------------------------------------------- 0.206E+02 0.522E+02 0.108E+03 -.178E-12 -.490E-12 -.373E-11 -.206E+02 -.522E+02 -.107E+03 0.119E-01 -.222E-01 -.390E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04843 9.79658 15.12717 -0.016506 0.007825 0.009648 3.44320 4.84629 15.12717 -0.016506 0.007825 0.009648 6.93016 9.12443 21.19142 -0.010143 0.011998 -0.045016 3.32493 4.17414 21.19142 -0.010143 0.011998 -0.045016 3.17997 8.16085 18.90772 -0.009545 0.002763 -0.004702 3.83067 1.60263 12.61347 -0.016676 0.037265 -0.022929 6.78520 3.21055 18.90772 -0.009545 0.002763 -0.004702 0.22543 6.55293 12.61347 -0.016676 0.037265 -0.022929 0.82732 2.41331 18.73048 0.024256 -0.024095 0.008799 6.36037 7.53748 12.36989 0.013086 -0.023146 -0.005508 4.43255 7.36360 18.73048 0.024256 -0.024095 0.008799 2.75514 2.58719 12.36989 0.013086 -0.023146 -0.005508 3.25316 8.80160 20.32369 0.010478 -0.012036 0.002221 3.86120 0.49655 11.68994 0.005188 -0.009809 -0.002766 6.85840 3.85131 20.32369 0.010478 -0.012036 0.002221 0.25597 5.44685 11.68994 0.005188 -0.009809 -0.002766 3.05969 9.21764 17.93254 0.003199 0.054794 -0.025948 3.60819 1.02222 14.06148 -0.005504 -0.014748 0.002756 6.66493 4.26735 17.93254 0.003199 0.054794 -0.025948 0.00296 5.97252 14.06148 -0.005504 -0.014748 0.002756 2.02729 7.22466 18.91748 -0.004810 -0.017725 0.015823 5.15627 2.33085 12.69373 0.002278 -0.012748 0.001204 5.63252 2.27436 18.91748 -0.004810 -0.017725 0.015823 1.55104 7.28115 12.69373 0.002278 -0.012748 0.001204 1.24005 0.73582 16.44698 -0.014162 -0.000611 -0.006716 5.38558 8.87467 14.29506 0.006775 -0.011505 -0.037831 4.84528 5.68612 16.44698 -0.014162 -0.000611 -0.006716 1.78035 3.92437 14.29506 0.006775 -0.011505 -0.037831 1.99611 5.06847 16.75852 -0.013994 0.000443 0.028808 4.86432 4.71770 13.76991 0.001840 -0.005851 -0.006242 5.60134 0.11818 16.75852 -0.013994 0.000443 0.028808 1.25909 9.66799 13.76991 0.001840 -0.005851 -0.006242 0.52879 7.79231 15.85312 0.009518 0.016776 0.011836 6.62789 1.92573 14.70605 -0.012618 0.007313 -0.007321 4.13403 2.84201 15.85312 0.009518 0.016776 0.011836 3.02266 6.87603 14.70605 -0.012618 0.007313 -0.007321 1.20498 0.62586 20.58275 -0.008861 0.015250 0.015375 1.30998 7.94011 21.93113 0.003224 0.009811 0.006505 4.81021 5.57616 20.58275 -0.008861 0.015250 0.015375 4.91522 2.98981 21.93113 0.003224 0.009811 0.006505 1.72086 5.42903 20.77024 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----------------------------------------------------------------------------------- total drift: -0.000542 -0.002348 0.004566 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6130317306 eV energy without entropy= -504.6022072706 energy(sigma->0) = -504.60761950 d Force = 0.1538967E-02[ 0.974E-03, 0.210E-02] d Energy = 0.1532459E-02 0.651E-05 d Force = 0.9014226E+00[ 0.920E+00, 0.883E+00] d Ewald = 0.9014253E+00-0.275E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001532 1 .order -0.001539 -0.002104 -0.000974 (g-gl).g = 0.459E-02 g.g = 0.562E-02 gl.gl = 0.587E-02 g(Force) = 0.562E-02 g(Stress)= 0.000E+00 ortho =-0.373E-05 gamma = 0.78167 trial = 0.37462 opt step = 0.69778 (harmonic = 0.69778) maximal distance =0.00608601 next E = -504.613458 (d E = -0.00196) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2948324E-02 (-0.1201961E+00) number of electron 320.0000008 magnetization augmentation part 24.2905919 magnetization free energy = -0.499350727434E+03 energy without entropy= -0.499340436295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2313990E-02 (-0.2487781E-02) number of electron 320.0000008 magnetization augmentation part 24.2877760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 0.9469 free energy = -0.499353041424E+03 energy without entropy= -0.499341664997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3015817E-04 (-0.6328282E-04) number of electron 320.0000008 magnetization augmentation part 24.2958879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7955 1.0253 0.5657 free energy = -0.499353071582E+03 energy without entropy= -0.499344713846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8395076E-04 (-0.3724944E-04) number of electron 320.0000008 magnetization augmentation part 24.2852848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0789 1.9882 0.9822 0.2661 free energy = -0.499352987631E+03 energy without entropy= -0.499340686863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.9319476E-04 (-0.2630183E-04) number of electron 320.0000008 magnetization augmentation part 24.2914358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 2.1827 0.9006 0.7634 0.2591 free energy = -0.499352894437E+03 energy without entropy= -0.499342726893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1755914E-05 (-0.3559756E-04) number of electron 320.0000008 magnetization augmentation part 24.2904416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0153 2.3483 1.0615 1.0615 0.2582 0.3471 free energy = -0.499352896193E+03 energy without entropy= -0.499342380915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9514875E-05 (-0.9963007E-05) number of electron 320.0000008 magnetization augmentation part 24.2904416 magnetization free energy = -0.499352886678E+03 energy without entropy= -0.499342309455E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5355 2 -41.5354 3 -44.5449 4 -44.5449 5 -99.8786 6 -95.9874 7 -99.8786 8 -95.9876 9 -79.6845 10 -75.6560 11 -79.6845 12 -75.6556 13 -79.8888 14 -75.2733 15 -79.8888 16 -75.2737 17 -79.2023 18 -76.1443 19 -79.2023 20 -76.1444 21 -79.5566 22 -75.9248 23 -79.5566 24 -75.9252 25 -78.3684 26 -77.0228 27 -78.3684 28 -77.0228 29 -78.5281 30 -76.5535 31 -78.5281 32 -76.5535 33 -77.5034 34 -77.3090 35 -77.5035 36 -77.3090 37 -80.5985 38 -80.6166 39 -80.5985 40 -80.6166 41 -80.4564 42 -80.8228 43 -80.4564 44 -80.8228 45 -81.7393 46 -79.8041 47 -81.7393 48 -79.8041 49 -42.2979 50 -39.4600 51 -42.2979 52 -39.4600 53 -42.1238 54 -40.2511 55 -42.1238 56 -40.2511 57 -42.3208 58 -39.8071 59 -42.3208 60 -39.8071 61 -42.1622 62 -39.7061 63 -42.1622 64 -39.7062 65 -41.2460 66 -39.6043 67 -41.2460 68 -39.6044 69 -40.1164 70 -41.0595 71 -40.1163 72 -41.0595 73 -43.4011 74 -44.1491 75 -43.4011 76 -44.1491 77 -43.8683 78 -43.8257 79 -43.8683 80 -43.8257 81 -43.5345 82 -44.9206 83 -43.5345 84 -44.9206 85 -43.3322 86 -43.8442 87 -43.3322 88 -43.8442 89 -45.6335 90 -43.1792 91 -45.6335 92 -43.1792 93 -45.5027 94 -43.0742 95 -45.5027 96 -43.0742 E-fermi : -1.8067 XC(G=0): -4.3117 alpha+bet : -3.1374 Fermi energy: -1.8066819133 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3322 2.00000 2 -28.3147 2.00000 3 -26.4337 2.00000 4 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Edisp (eV): -5.26056 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 78982.93239 79205.07087-85744.05717 -325.06734 512.32096 131.80706 Hartree 83776.71727 84047.52375-78099.21696 -135.06639 242.06754 106.88308 E(xc) -1470.25186 -1470.32680 -1473.27972 -0.95826 1.44938 0.21696 Local ************************159491.56659 414.05003 -690.24722 -241.81797 n-local -843.90573 -837.22629 -853.66904 -2.41618 1.75994 0.63257 augment 206.47049 210.36271 219.18646 2.96111 -4.23952 0.32178 Kinetic 6059.22535 6101.15192 6250.28417 46.57625 -62.75685 1.86554 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70842 -6.67731 -5.85814 0.03884 0.12583 -0.07146 ------------------------------------------------------------------------------------- Total 3.12365 -2.08782 -2.30515 0.11805 0.48007 -0.16244 in kB 2.69634 -1.80221 -1.98981 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0.615E+01 -.625E+01 0.251E+01 0.382E+01 0.150E-03 0.104E-03 -.495E-03 -.317E+02 0.516E+02 -.240E+03 0.348E+02 -.573E+02 0.245E+03 -.316E+01 0.570E+01 -.533E+01 0.282E-03 -.786E-04 -.624E-03 -.317E+02 0.204E+02 -.100E+02 0.379E+02 -.229E+02 0.615E+01 -.625E+01 0.251E+01 0.382E+01 0.150E-03 0.777E-04 -.545E-03 ----------------------------------------------------------------------------------------------- 0.207E+02 0.520E+02 0.108E+03 0.647E-12 -.355E-12 0.211E-11 -.207E+02 -.520E+02 -.108E+03 0.823E-02 -.124E-01 -.643E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04716 9.79675 15.12796 -0.017221 0.005460 0.001842 3.44193 4.84645 15.12796 -0.017221 0.005460 0.001842 6.93230 9.12429 21.19154 -0.018597 0.013701 -0.042854 3.32707 4.17399 21.19154 -0.018597 0.013701 -0.042854 3.18097 8.16164 18.90898 -0.038890 0.023815 -0.010959 3.83091 1.60108 12.61419 -0.067851 0.048208 -0.049368 6.78620 3.21134 18.90898 -0.038890 0.023815 -0.010959 0.22567 6.55137 12.61419 -0.067851 0.048208 -0.049368 0.82805 2.41438 18.73068 0.034815 -0.032479 0.008655 6.35949 7.53539 12.36907 0.033675 -0.042843 0.001204 4.43329 7.36468 18.73068 0.034815 -0.032479 0.008655 2.75425 2.58510 12.36907 0.033675 -0.042843 0.001204 3.25531 8.80283 20.32503 0.007450 -0.020724 -0.006061 3.86197 0.49403 11.69174 0.006988 -0.007200 0.002145 6.86054 3.85253 20.32503 0.007450 -0.020724 -0.006061 0.25673 5.44432 11.69174 0.006988 -0.007200 0.002145 3.05904 9.21876 17.93356 0.008424 0.029330 -0.003395 3.60775 1.02205 14.06234 -0.000503 -0.015836 0.011462 6.66428 4.26846 17.93356 0.008424 0.029330 -0.003395 0.00252 5.97234 14.06234 -0.000503 -0.015836 0.011462 2.02819 7.22495 18.91997 0.008938 -0.004457 0.012642 5.15529 2.33034 12.69332 0.026763 -0.005463 0.011554 5.63343 2.27466 18.91997 0.008938 -0.004457 0.012642 1.55006 7.28063 12.69332 0.026763 -0.005463 0.011554 1.23819 0.73425 16.44832 -0.030142 0.014287 -0.016478 5.38612 8.87411 14.29343 0.006064 -0.012998 -0.025087 4.84343 5.68454 16.44832 -0.030142 0.014287 -0.016478 1.78088 3.92381 14.29343 0.006064 -0.012998 -0.025087 1.99280 5.07092 16.75677 -0.013178 0.018847 0.028118 4.86450 4.71582 13.77175 -0.006132 -0.014677 -0.007216 5.59804 0.12063 16.75677 -0.013178 0.018847 0.028118 1.25926 9.66611 13.77175 -0.006132 -0.014677 -0.007216 0.52850 7.79130 15.85389 0.019710 0.017618 0.010633 6.62855 1.92582 14.70558 -0.029039 0.006969 -0.023922 4.13373 2.84101 15.85389 0.019710 0.017618 0.010633 3.02332 6.87612 14.70558 -0.029039 0.006969 -0.023922 1.20684 0.62588 20.58378 -0.029671 0.056056 -0.029917 1.30959 7.93865 21.93088 0.028501 0.036894 0.004644 4.81207 5.57618 20.58378 -0.029671 0.056056 -0.029917 4.91482 2.98836 21.93088 0.028501 0.036894 0.004644 1.72329 5.42955 20.77110 -0.012034 0.011961 -0.010194 2.00159 2.76338 22.06373 0.004405 -0.012646 0.026130 5.32853 0.47926 20.77110 -0.012034 0.011961 -0.010194 5.60682 7.71368 22.06373 0.004405 -0.012646 0.026130 3.42600 5.07541 23.14119 0.051069 -0.015677 -0.046329 3.25777 3.24211 19.43230 -0.037414 0.005458 -0.014422 7.03124 0.12511 23.14119 0.051069 -0.015677 -0.046329 6.86301 8.19240 19.43230 -0.037414 0.005458 -0.014422 0.96645 1.34910 17.15491 -0.006719 0.010347 -0.017087 5.70553 8.35442 13.45506 -0.003505 -0.001766 -0.002028 4.57168 6.29940 17.15491 -0.006719 0.010347 -0.017087 2.10029 3.40413 13.45506 -0.003505 -0.001766 -0.002028 1.92225 0.16020 16.84541 0.020671 -0.021832 0.017527 4.70697 9.56077 14.02603 0.008874 -0.012284 0.002186 5.52749 5.11049 16.84541 0.020671 -0.021832 0.017527 1.10173 4.61048 14.02603 0.008874 -0.012284 0.002186 1.33239 4.42934 16.42920 -0.019423 0.019000 0.000907 5.73371 5.20296 13.84626 0.008139 0.001779 -0.001772 4.93763 9.37964 16.42920 -0.019423 0.019000 0.000907 2.12847 0.25266 13.84626 0.008139 0.001779 -0.001772 1.54178 5.93832 16.65804 0.019864 -0.003112 0.017463 4.98528 3.92917 13.16678 0.003608 0.007623 0.002333 5.14702 0.98803 16.65804 0.019864 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3.11112 22.32409 -0.016443 0.022385 -0.038266 4.52656 9.81308 20.53596 0.020130 -0.001464 0.024134 4.73699 8.06142 22.32409 -0.016443 0.022385 -0.038266 1.87854 6.03651 19.96884 0.008015 -0.029896 0.025376 1.77429 1.94074 21.53466 -0.003632 0.007736 0.024125 5.48377 1.08622 19.96884 0.008015 -0.029896 0.025376 5.37952 6.89104 21.53466 -0.003632 0.007736 0.024125 2.67851 5.53004 23.56295 -0.050739 0.028022 0.017494 2.43807 3.10180 18.89929 0.056724 0.002509 0.016773 6.28374 0.57974 23.56295 -0.050739 0.028022 0.017494 6.04331 8.05209 18.89929 0.056724 0.002509 0.016773 0.16230 9.37370 23.77837 0.012126 -0.004650 0.034173 0.44812 7.86842 18.93809 -0.027661 0.017199 0.000260 3.76753 4.42341 23.77837 0.012126 -0.004650 0.034173 4.05336 2.91812 18.93809 -0.027661 0.017199 0.000260 ----------------------------------------------------------------------------------- total drift: -0.002605 -0.002071 0.001623 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6134486459 eV energy without entropy= -504.6028714228 energy(sigma->0) = -504.60816003 d Force = 0.4204842E-03[ 0.572E-06, 0.840E-03] d Energy = 0.4169153E-03 0.357E-05 d Force = 0.8078175E+00[ 0.822E+00, 0.794E+00] d Ewald = 0.8078203E+00-0.274E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2298107E-02 (-0.1356253E+00) number of electron 320.0000005 magnetization augmentation part 24.2888554 magnetization free energy = -0.499350598086E+03 energy without entropy= -0.499340438129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2572466E-02 (-0.2757930E-02) number of electron 320.0000005 magnetization augmentation part 24.2864267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9146 0.9146 free energy = -0.499353170551E+03 energy without entropy= -0.499341926649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9691157E-05 (-0.5307954E-04) number of electron 320.0000005 magnetization augmentation part 24.2941198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8141 0.9487 0.6795 free energy = -0.499353160860E+03 energy without entropy= -0.499344800962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1742138E-04 (-0.3478034E-04) number of electron 320.0000005 magnetization augmentation part 24.2828459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 2.1662 0.9712 0.2633 free energy = -0.499353143439E+03 energy without entropy= -0.499340609077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1459672E-03 (-0.2868178E-04) number of electron 320.0000005 magnetization augmentation part 24.2900443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 2.3277 1.0124 1.0124 0.2569 free energy = -0.499352997472E+03 energy without entropy= -0.499342983771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2386070E-05 (-0.6530787E-05) number of electron 320.0000005 magnetization augmentation part 24.2900443 magnetization free energy = -0.499352995085E+03 energy without entropy= -0.499342520669E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5376 2 -41.5376 3 -44.5446 4 -44.5446 5 -99.8841 6 -95.9862 7 -99.8841 8 -95.9862 9 -79.6836 10 -75.6613 11 -79.6836 12 -75.6614 13 -79.8933 14 -75.2696 15 -79.8933 16 -75.2694 17 -79.2096 18 -76.1411 19 -79.2096 20 -76.1411 21 -79.5625 22 -75.9226 23 -79.5625 24 -75.9225 25 -78.3711 26 -77.0252 27 -78.3711 28 -77.0252 29 -78.5287 30 -76.5523 31 -78.5287 32 -76.5523 33 -77.5030 34 -77.3090 35 -77.5030 36 -77.3090 37 -80.5993 38 -80.6190 39 -80.5993 40 -80.6190 41 -80.4572 42 -80.8193 43 -80.4572 44 -80.8193 45 -81.7364 46 -79.8095 47 -81.7364 48 -79.8095 49 -42.3020 50 -39.4656 51 -42.3020 52 -39.4656 53 -42.1229 54 -40.2564 55 -42.1229 56 -40.2564 57 -42.3236 58 -39.8057 59 -42.3236 60 -39.8057 61 -42.1583 62 -39.7041 63 -42.1583 64 -39.7041 65 -41.2483 66 -39.6053 67 -41.2483 68 -39.6053 69 -40.1088 70 -41.0545 71 -40.1088 72 -41.0545 73 -43.4000 74 -44.1421 75 -43.4000 76 -44.1421 77 -43.8652 78 -43.8322 79 -43.8652 80 -43.8322 81 -43.5366 82 -44.9179 83 -43.5366 84 -44.9179 85 -43.3268 86 -43.8453 87 -43.3268 88 -43.8453 89 -45.6232 90 -43.1895 91 -45.6232 92 -43.1895 93 -45.4977 94 -43.0833 95 -45.4977 96 -43.0833 E-fermi : -1.8060 XC(G=0): -4.3116 alpha+bet : -3.1374 Fermi energy: -1.8060272671 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3299 2.00000 2 -28.3124 2.00000 3 -26.4270 2.00000 4 -26.4199 2.00000 5 -25.6395 2.00000 6 -25.5944 2.00000 7 -25.4041 2.00000 8 -25.3696 2.00000 9 -25.2318 2.00000 10 -25.0702 2.00000 11 -24.9262 2.00000 12 -24.9186 2.00000 13 -24.4798 2.00000 14 -24.4792 2.00000 15 -24.4016 2.00000 16 -24.3807 2.00000 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79207.61041-85747.20823 -326.60993 509.89177 134.71184 Hartree 83775.22248 84047.87541-78099.71771 -135.75476 240.88218 108.25871 E(xc) -1470.22941 -1470.29069 -1473.26518 -0.95905 1.44178 0.22263 Local ************************159494.76061 416.23361 -686.99868 -245.79922 n-local -843.85487 -837.13655 -853.67654 -2.45686 1.73998 0.64548 augment 206.45397 210.32915 219.20246 2.96165 -4.21306 0.30658 Kinetic 6058.99744 6100.60602 6250.62440 46.65023 -62.32581 1.62443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70984 -6.67574 -5.85923 0.03878 0.12548 -0.07182 ------------------------------------------------------------------------------------- Total 3.03382 -2.24255 -2.40078 0.10367 0.54364 -0.10137 in kB 2.61880 -1.93577 -2.07236 0.08949 0.46927 -0.08750 external pressure = -0.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct 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0.604E+01 -.625E+01 0.251E+01 0.383E+01 -.185E-03 0.110E-03 -.875E-03 ----------------------------------------------------------------------------------------------- 0.205E+02 0.519E+02 0.109E+03 0.796E-12 0.153E-12 -.523E-11 -.206E+02 -.519E+02 -.108E+03 0.153E-01 -.151E-01 -.216E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04562 9.79699 15.12880 -0.014309 0.002669 -0.006148 3.44039 4.84670 15.12880 -0.014309 0.002669 -0.006148 6.93428 9.12431 21.19111 -0.023248 0.013502 -0.035404 3.32905 4.17401 21.19111 -0.023248 0.013502 -0.035404 3.18151 8.16276 18.91014 -0.010721 0.010139 -0.017613 3.83028 1.60008 12.61431 -0.029896 0.002499 -0.039785 6.78675 3.21247 18.91014 -0.010721 0.010139 -0.017613 0.22505 6.55038 12.61431 -0.029896 0.002499 -0.039785 0.82926 2.41509 18.73101 0.003786 -0.011145 0.006059 6.35899 7.53268 12.36824 0.005218 -0.018479 -0.007239 4.43450 7.36538 18.73101 0.003786 -0.011145 0.006059 2.75376 2.58238 12.36824 0.005218 -0.018479 -0.007239 3.25763 8.80383 20.32634 0.000443 -0.019487 -0.011084 3.86285 0.49132 11.69364 0.003868 0.002069 0.005421 6.86286 3.85354 20.32634 0.000443 -0.019487 -0.011084 0.25762 5.44161 11.69364 0.003868 0.002069 0.005421 3.05847 9.22029 17.93457 0.008996 0.004132 0.017964 3.60728 1.02167 14.06338 -0.000258 -0.007729 0.008485 6.66371 4.26999 17.93457 0.008996 0.004132 0.017964 0.00205 5.97196 14.06338 -0.000258 -0.007729 0.008485 2.02925 7.22520 18.92272 0.013468 0.011765 0.005096 5.15461 2.32973 12.69304 0.021354 -0.004164 0.012400 5.63448 2.27491 18.92272 0.013468 0.011765 0.005096 1.54938 7.28002 12.69304 0.021354 -0.004164 0.012400 1.23588 0.73280 16.44951 -0.015255 0.000724 -0.014601 5.38675 8.87336 14.29141 0.008677 -0.017568 -0.006879 4.84112 5.68309 16.44951 -0.015255 0.000724 -0.014601 1.78152 3.92307 14.29141 0.008677 -0.017568 -0.006879 1.98920 5.07371 16.75532 -0.009657 0.014301 0.022944 4.86460 4.71367 13.77357 -0.010194 -0.008882 -0.000186 5.59444 0.12341 16.75532 -0.009657 0.014301 0.022944 1.25936 9.66397 13.77357 -0.010194 -0.008882 -0.000186 0.52845 7.79048 15.85483 0.011255 0.008590 0.004161 6.62886 1.92600 14.70478 -0.008470 0.016228 -0.026084 4.13368 2.84019 15.85483 0.011255 0.008590 0.004161 3.02363 6.87630 14.70478 -0.008470 0.016228 -0.026084 1.20839 0.62662 20.58446 -0.015848 0.045296 -0.043008 1.30954 7.93762 21.93068 0.033922 0.014217 -0.001143 4.81362 5.57692 20.58446 -0.015848 0.045296 -0.043008 4.91478 2.98733 21.93068 0.033922 0.014217 -0.001143 1.72566 5.43025 20.77186 -0.017733 0.017821 -0.020853 2.00044 2.76474 22.06399 0.013597 -0.003875 0.029378 5.33089 0.47995 20.77186 -0.017733 0.017821 -0.020853 5.60567 7.71504 22.06399 0.013597 -0.003875 0.029378 3.42785 5.07464 23.14091 0.029050 -0.006545 -0.021760 3.25751 3.24333 19.43194 -0.011392 0.012235 0.003362 7.03308 0.12434 23.14091 0.029050 -0.006545 -0.021760 6.86274 8.19362 19.43194 -0.011392 0.012235 0.003362 0.96530 1.34862 17.15543 -0.008688 0.015877 -0.010031 5.70519 8.35279 13.45375 -0.001239 0.001941 -0.008516 4.57053 6.29892 17.15543 -0.008688 0.015877 -0.010031 2.09995 3.40250 13.45375 -0.001239 0.001941 -0.008516 1.92123 0.15938 16.84616 0.007227 -0.011361 0.010704 4.70706 9.55937 14.02511 0.002525 -0.005482 -0.005274 5.52647 5.10967 16.84616 0.007227 -0.011361 0.010704 1.10182 4.60908 14.02511 0.002525 -0.005482 -0.005274 1.32928 4.43065 16.42982 -0.019350 0.019037 0.001726 5.73345 5.20164 13.84726 0.007846 -0.000426 -0.002305 4.93451 9.38095 16.42982 -0.019350 0.019037 0.001726 2.12822 0.25134 13.84726 0.007846 -0.000426 -0.002305 1.53802 5.94055 16.65201 0.017576 0.001749 0.019362 4.98482 3.92699 13.16852 0.006271 0.006428 -0.000706 5.14326 0.99025 16.65201 0.017576 0.001749 0.019362 1.37959 8.87729 13.16852 0.006271 0.006428 -0.000706 1.47023 7.83076 15.55808 -0.006631 -0.007089 -0.004424 6.05834 2.03891 13.83184 0.018579 -0.009814 0.016338 5.07546 2.88046 15.55808 -0.006631 -0.007089 -0.004424 2.45311 6.98920 13.83184 0.018579 -0.009814 0.016338 0.17525 7.09273 15.18041 -0.010594 -0.004860 -0.001358 0.24109 2.43750 14.53795 0.014542 -0.005734 -0.005053 3.78048 2.14243 15.18041 -0.010594 -0.004860 -0.001358 3.84632 7.38780 14.53795 0.014542 -0.005734 -0.005053 1.02159 1.22952 19.78477 -0.001436 -0.051477 0.036457 1.22973 6.98514 21.67103 -0.010525 -0.029191 0.000737 4.62683 6.17982 19.78477 -0.001436 -0.051477 0.036457 4.83497 2.03484 21.67103 -0.010525 -0.029191 0.000737 2.03032 0.10428 20.35310 -0.000109 -0.010079 0.010813 2.11899 8.22177 21.40684 -0.000167 -0.000916 0.013721 5.63556 5.05457 20.35310 -0.000109 -0.010079 0.010813 5.72423 3.27148 21.40684 -0.000167 -0.000916 0.013721 0.92307 4.86393 20.53730 0.024445 -0.001431 0.023396 1.12959 3.11433 22.31834 -0.018602 0.022921 -0.039259 4.52831 9.81423 20.53730 0.024445 -0.001431 0.023396 4.73483 8.06463 22.31834 -0.018602 0.022921 -0.039259 1.88045 6.03724 19.96876 0.008618 -0.036274 0.037371 1.77501 1.94144 21.53564 -0.007117 0.001842 0.020377 5.48569 1.08695 19.96876 0.008618 -0.036274 0.037371 5.38025 6.89174 21.53564 -0.007117 0.001842 0.020377 2.67914 5.53115 23.56011 -0.023852 0.011763 0.003226 2.43794 3.10271 18.90006 0.030713 -0.003340 -0.000593 6.28438 0.58085 23.56011 -0.023852 0.011763 0.003226 6.04318 8.05300 18.90006 0.030713 -0.003340 -0.000593 0.16023 9.37217 23.77982 0.006456 0.004019 0.024497 0.44750 7.86947 18.93784 -0.023141 0.013587 -0.004689 3.76547 4.42188 23.77982 0.006456 0.004019 0.024497 4.05273 2.91918 18.93784 -0.023141 0.013587 -0.004689 ----------------------------------------------------------------------------------- total drift: -0.000994 -0.003674 0.004233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6149623270 eV energy without entropy= -504.6044879110 energy(sigma->0) = -504.60972512 d Force = 0.1515829E-02[ 0.119E-02, 0.184E-02] d Energy = 0.1513681E-02 0.215E-05 d Force = 0.1402920E+01[ 0.142E+01, 0.139E+01] d Ewald = 0.1402927E+01-0.663E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001514 1 .order -0.001516 -0.001842 -0.001189 (g-gl).g = 0.709E-02 g.g = 0.694E-02 gl.gl = 0.562E-02 g(Force) = 0.694E-02 g(Stress)= 0.000E+00 ortho = 0.177E-05 gamma = 1.26239 trial = 0.26556 opt step = 0.74922 (harmonic = 0.74922) maximal distance =0.00905842 next E = -504.616047 (d E = -0.00260) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9423226E-02 (-0.4495660E+00) number of electron 319.9999998 magnetization augmentation part 24.2858751 magnetization free energy = -0.499343574246E+03 energy without entropy= -0.499333825953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8482842E-02 (-0.9117870E-02) number of electron 319.9999998 magnetization augmentation part 24.2825447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9170 0.9170 free energy = -0.499352057088E+03 energy without entropy= -0.499340595653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1527637E-03 (-0.1663880E-03) number of electron 319.9999998 magnetization augmentation part 24.2938539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8926 0.8926 0.8926 free energy = -0.499351904324E+03 energy without entropy= -0.499344838154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2196756E-03 (-0.1195944E-03) number of electron 319.9999998 magnetization augmentation part 24.2731579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 2.1606 0.9771 0.2650 free energy = -0.499352124000E+03 energy without entropy= -0.499337636796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5999631E-03 (-0.9573293E-04) number of electron 319.9999998 magnetization augmentation part 24.2892243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 2.3395 1.0019 1.0019 0.2523 free energy = -0.499351524037E+03 energy without entropy= -0.499342597734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3498336E-04 (-0.2527138E-04) number of electron 319.9999998 magnetization augmentation part 24.2858345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 2.3939 1.0800 1.0800 0.7661 0.2515 free energy = -0.499351489054E+03 energy without entropy= -0.499341262193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8242823E-06 (-0.1005422E-04) number of electron 319.9999998 magnetization augmentation part 24.2861994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 2.4303 1.1543 1.1543 0.7408 0.2514 0.5018 free energy = -0.499351489878E+03 energy without entropy= -0.499341336668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2652945E-05 (-0.5761473E-05) number of electron 319.9999998 magnetization augmentation part 24.2861994 magnetization free energy = -0.499351487225E+03 energy without entropy= -0.499341331931E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5413 2 -41.5413 3 -44.5436 4 -44.5436 5 -99.8930 6 -95.9842 7 -99.8930 8 -95.9847 9 -79.6816 10 -75.6726 11 -79.6816 12 -75.6715 13 -79.9020 14 -75.2616 15 -79.9020 16 -75.2631 17 -79.2218 18 -76.1357 19 -79.2218 20 -76.1357 21 -79.5722 22 -75.9179 23 -79.5722 24 -75.9189 25 -78.3750 26 -77.0285 27 -78.3750 28 -77.0285 29 -78.5276 30 -76.5498 31 -78.5276 32 -76.5499 33 -77.5033 34 -77.3080 35 -77.5033 36 -77.3080 37 -80.6002 38 -80.6231 39 -80.6002 40 -80.6231 41 -80.4600 42 -80.8133 43 -80.4600 44 -80.8133 45 -81.7315 46 -79.8192 47 -81.7315 48 -79.8192 49 -42.3089 50 -39.4766 51 -42.3089 52 -39.4764 53 -42.1200 54 -40.2659 55 -42.1200 56 -40.2659 57 -42.3276 58 -39.8028 59 -42.3276 60 -39.8027 61 -42.1504 62 -39.7004 63 -42.1504 64 -39.7007 65 -41.2518 66 -39.6074 67 -41.2518 68 -39.6076 69 -40.0946 70 -41.0450 71 -40.0946 72 -41.0450 73 -43.3982 74 -44.1290 75 -43.3982 76 -44.1290 77 -43.8589 78 -43.8435 79 -43.8589 80 -43.8435 81 -43.5399 82 -44.9114 83 -43.5399 84 -44.9114 85 -43.3173 86 -43.8464 87 -43.3173 88 -43.8464 89 -45.6027 90 -43.2085 91 -45.6027 92 -43.2085 93 -45.4877 94 -43.0993 95 -45.4877 96 -43.0993 E-fermi : -1.8050 XC(G=0): -4.3138 alpha+bet : -3.1374 Fermi energy: -1.8049542312 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3250 2.00000 2 -28.3073 2.00000 3 -26.4142 2.00000 4 -26.4069 2.00000 5 -25.6370 2.00000 6 -25.5912 2.00000 7 -25.4040 2.00000 8 -25.3695 2.00000 9 -25.2315 2.00000 10 -25.0669 2.00000 11 -24.9242 2.00000 12 -24.9176 2.00000 13 -24.4927 2.00000 14 -24.4912 2.00000 15 -24.4025 2.00000 16 -24.3816 2.00000 17 -24.1655 2.00000 18 -24.1610 2.00000 19 -24.1462 2.00000 20 -24.1289 2.00000 21 -23.9785 2.00000 22 -23.8548 2.00000 23 -23.2915 2.00000 24 -23.2747 2.00000 25 -23.1169 2.00000 26 -23.1071 2.00000 27 -22.1550 2.00000 28 -22.1527 2.00000 29 -21.7925 2.00000 30 -21.7895 2.00000 31 -21.5649 2.00000 32 -21.4792 2.00000 33 -21.2250 2.00000 34 -21.1261 2.00000 35 -20.3297 2.00000 36 -20.2733 2.00000 37 -20.2543 2.00000 38 -20.2220 2.00000 39 -20.0703 2.00000 40 -19.9960 2.00000 41 -14.6752 2.00000 42 -14.3054 2.00000 43 -14.2850 2.00000 44 -14.2383 2.00000 45 -13.6806 2.00000 46 -13.5285 2.00000 47 -13.2705 2.00000 48 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289230 Edisp (eV): -5.26453 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 78980.60420 79212.15154-85752.84920 -329.39142 505.41642 140.03526 Hartree 83772.66889 84048.70623-78100.73982 -137.01307 238.72391 110.78078 E(xc) -1470.18523 -1470.22163 -1473.23493 -0.96035 1.42796 0.23305 Local ************************159500.62512 420.20812 -681.05183 -253.09655 n-local -843.77026 -836.98038 -853.69385 -2.53173 1.69983 0.66840 augment 206.43121 210.27438 219.23403 2.96172 -4.16383 0.27904 Kinetic 6058.62312 6099.64111 6251.22780 46.77969 -61.52624 1.18362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71226 -6.67282 -5.86071 0.03870 0.12476 -0.07220 ------------------------------------------------------------------------------------- Total 2.91844 -2.48564 -2.55291 0.09167 0.65099 0.01141 in kB 2.51921 -2.14561 -2.20368 0.07913 0.56194 0.00985 external pressure = -0.61 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) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.309E+01 0.206E+00 0.147E+03 -.235E+01 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-.307E+02 0.517E+02 -.240E+03 0.337E+02 -.574E+02 0.245E+03 -.306E+01 0.570E+01 -.536E+01 0.447E-03 -.216E-03 -.851E-03 -.320E+02 0.205E+02 -.973E+01 0.382E+02 -.230E+02 0.585E+01 -.627E+01 0.252E+01 0.383E+01 0.105E-03 0.652E-04 0.718E-04 -.307E+02 0.517E+02 -.240E+03 0.337E+02 -.574E+02 0.245E+03 -.306E+01 0.570E+01 -.536E+01 0.447E-03 -.220E-03 -.851E-03 -.320E+02 0.205E+02 -.973E+01 0.382E+02 -.230E+02 0.585E+01 -.627E+01 0.252E+01 0.383E+01 0.104E-03 0.703E-05 -.415E-04 ----------------------------------------------------------------------------------------------- 0.203E+02 0.517E+02 0.110E+03 0.497E-12 -.597E-12 0.354E-11 -.203E+02 -.517E+02 -.110E+03 0.118E-01 -.150E-01 0.694E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04282 9.79743 15.13032 -0.009001 -0.002373 -0.020243 3.43759 4.84714 15.13032 -0.009001 -0.002373 -0.020243 6.93789 9.12435 21.19034 -0.031660 0.013076 -0.021836 3.33266 4.17406 21.19034 -0.031660 0.013076 -0.021836 3.18250 8.16482 18.91225 0.040490 -0.014096 -0.030559 3.82915 1.59827 12.61453 0.039957 -0.082755 -0.023804 6.78773 3.21452 18.91225 0.040490 -0.014096 -0.030559 0.22391 6.54856 12.61453 0.039957 -0.082755 -0.023804 0.83147 2.41636 18.73159 -0.051625 0.026765 0.001937 6.35810 7.52773 12.36674 -0.047462 0.027932 -0.023139 4.43671 7.36666 18.73159 -0.051625 0.026765 0.001937 2.75286 2.57744 12.36674 -0.047462 0.027932 -0.023139 3.26185 8.80566 20.32874 -0.012838 -0.017776 -0.020854 3.86446 0.48638 11.69710 -0.002537 0.021340 0.012509 6.86708 3.85537 20.32874 -0.012838 -0.017776 -0.020854 0.25922 5.43668 11.69710 -0.002537 0.021340 0.012509 3.05744 9.22308 17.93642 0.010423 -0.042211 0.057908 3.60644 1.02097 14.06527 0.000648 0.007896 0.000507 6.66268 4.27278 17.93642 0.010423 -0.042211 0.057908 0.00120 5.97126 14.06527 0.000648 0.007896 0.000507 2.03117 7.22566 18.92773 0.019892 0.040362 -0.008786 5.15338 2.32862 12.69253 0.012629 -0.000687 0.013667 5.63640 2.27536 18.92773 0.019892 0.040362 -0.008786 1.54815 7.27892 12.69253 0.012629 -0.000687 0.013667 1.23167 0.73016 16.45166 0.012096 -0.023601 -0.010956 5.38791 8.87200 14.28774 0.013611 -0.026226 0.027139 4.83691 5.68045 16.45166 0.012096 -0.023601 -0.010956 1.78268 3.92171 14.28774 0.013611 -0.026226 0.027139 1.98265 5.07877 16.75267 -0.003256 0.008049 0.013837 4.86478 4.70977 13.77689 -0.017973 0.001934 0.012109 5.58788 0.12848 16.75267 -0.003256 0.008049 0.013837 1.25955 9.66006 13.77689 -0.017973 0.001934 0.012109 0.52835 7.78899 15.85654 -0.002332 -0.008026 -0.008009 6.62943 1.92633 14.70333 0.028036 0.032340 -0.029531 4.13358 2.83870 15.85654 -0.002332 -0.008026 -0.008009 3.02420 6.87663 14.70333 0.028036 0.032340 -0.029531 1.21121 0.62797 20.58570 0.008413 0.025819 -0.067097 1.30946 7.93574 21.93031 0.045209 -0.026525 -0.012143 4.81644 5.57826 20.58570 0.008413 0.025819 -0.067097 4.91470 2.98545 21.93031 0.045209 -0.026525 -0.012143 1.72997 5.43151 20.77325 -0.028950 0.028629 -0.040246 1.99834 2.76723 22.06448 0.025512 0.013261 0.036055 5.33520 0.48121 20.77325 -0.028950 0.028629 -0.040246 5.60358 7.71752 22.06448 0.025512 0.013261 0.036055 3.43121 5.07323 23.14040 -0.012470 0.008935 0.026069 3.25702 3.24555 19.43129 0.036167 0.024107 0.035476 7.03644 0.12293 23.14040 -0.012470 0.008935 0.026069 6.86226 8.19584 19.43129 0.036167 0.024107 0.035476 0.96320 1.34775 17.15639 -0.012034 0.025735 0.002443 5.70458 8.34983 13.45137 0.002896 0.008591 -0.020295 4.56844 6.29804 17.15639 -0.012034 0.025735 0.002443 2.09934 3.39954 13.45137 0.002896 0.008591 -0.020295 1.91937 0.15788 16.84752 -0.017189 0.007571 -0.001670 4.70723 9.55682 14.02343 -0.009196 0.006828 -0.018643 5.52461 5.10818 16.84752 -0.017189 0.007571 -0.001670 1.10199 4.60653 14.02343 -0.009196 0.006828 -0.018643 1.32360 4.43304 16.43095 -0.019962 0.018852 0.003028 5.73299 5.19924 13.84910 0.007115 -0.004589 -0.003135 4.92883 9.38334 16.43095 -0.019962 0.018852 0.003028 2.12775 0.24894 13.84910 0.007115 -0.004589 -0.003135 1.53118 5.94460 16.64102 0.013980 0.008941 0.023058 4.98399 3.92302 13.17167 0.011101 0.004134 -0.006107 5.13641 0.99430 16.64102 0.013980 0.008941 0.023058 1.37876 8.87332 13.17167 0.011101 0.004134 -0.006107 1.46881 7.83372 15.55683 -0.001960 -0.006774 -0.005895 6.05932 2.03857 13.83048 0.011396 -0.010338 0.013737 5.07405 2.88342 15.55683 -0.001960 -0.006774 -0.005895 2.45408 6.98886 13.83048 0.011396 -0.010338 0.013737 0.17519 7.09130 15.18016 -0.004347 0.005690 0.008455 0.24275 2.43730 14.53545 -0.015143 -0.024948 0.003014 3.78042 2.14100 15.18016 -0.004347 0.005690 0.008455 3.84799 7.38759 14.53545 -0.015143 -0.024948 0.003014 1.02407 1.22982 19.78488 0.000086 -0.052277 0.047733 1.23290 6.98228 21.66853 -0.009300 0.009291 0.010966 4.62931 6.18012 19.78488 0.000086 -0.052277 0.047733 4.83814 2.03198 21.66853 -0.009300 0.009291 0.010966 2.03411 0.10554 20.35423 -0.025399 0.005167 0.022409 2.12103 8.22111 21.41077 -0.008009 0.002209 0.012162 5.63935 5.05584 20.35423 -0.025399 0.005167 0.022409 5.72627 3.27081 21.41077 -0.008009 0.002209 0.012162 0.92625 4.86603 20.53975 0.032862 -0.001062 0.022286 1.12566 3.12018 22.30789 -0.016977 0.021328 -0.042927 4.53149 9.81633 20.53975 0.032862 -0.001062 0.022286 4.73090 8.07047 22.30789 -0.016977 0.021328 -0.042927 1.88394 6.03857 19.96861 0.009751 -0.047908 0.059638 1.77633 1.94272 21.53743 -0.013438 -0.008469 0.014017 5.48918 1.08827 19.96861 0.009751 -0.047908 0.059638 5.38157 6.89302 21.53743 -0.013438 -0.008469 0.014017 2.68030 5.53318 23.55494 0.026831 -0.019086 -0.023062 2.43771 3.10437 18.90147 -0.016443 -0.014087 -0.031948 6.28554 0.58288 23.55494 0.026831 -0.019086 -0.023062 6.04294 8.05467 18.90147 -0.016443 -0.014087 -0.031948 0.15648 9.36939 23.78244 -0.004770 0.022096 0.004340 0.44636 7.87139 18.93739 -0.014832 0.006936 -0.013616 3.76171 4.41909 23.78244 -0.004770 0.022096 0.004340 4.05160 2.92110 18.93739 -0.014832 0.006936 -0.013616 ----------------------------------------------------------------------------------- total drift: -0.001354 0.000793 -0.000035 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6160124258 eV energy without entropy= -504.6058571316 energy(sigma->0) = -504.61093478 d Force = 0.1023750E-02[-0.119E-03, 0.217E-02] d Energy = 0.1050099E-02-0.263E-04 d Force = 0.2636647E+01[ 0.269E+01, 0.258E+01] d Ewald = 0.2636693E+01-0.457E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3223740E-02 (-0.1801362E+00) number of electron 319.9999995 magnetization augmentation part 24.2880686 magnetization free energy = -0.499348266138E+03 energy without entropy= -0.499338871031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3431172E-02 (-0.3647737E-02) number of electron 319.9999995 magnetization augmentation part 24.2828107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 0.9079 free energy = -0.499351697310E+03 energy without entropy= -0.499340343116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1214009E-03 (-0.9202269E-04) number of electron 319.9999995 magnetization augmentation part 24.2951155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7578 1.0304 0.4851 free energy = -0.499351818711E+03 energy without entropy= -0.499345067492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3060243E-03 (-0.5308452E-04) number of electron 319.9999995 magnetization augmentation part 24.2829873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 2.0098 0.9799 0.2905 free energy = -0.499351512686E+03 energy without entropy= -0.499340013350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.8272646E-04 (-0.3184176E-04) number of electron 319.9999995 magnetization augmentation part 24.2883704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1456 2.2825 1.0063 1.0063 0.2872 free energy = -0.499351429960E+03 energy without entropy= -0.499341808099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4682312E-05 (-0.1103262E-04) number of electron 319.9999995 magnetization augmentation part 24.2871755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0597 2.3521 1.0581 1.0581 0.2860 0.5439 free energy = -0.499351434642E+03 energy without entropy= -0.499341400583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1551503E-05 (-0.6454035E-05) number of electron 319.9999995 magnetization augmentation part 24.2871755 magnetization free energy = -0.499351433091E+03 energy without entropy= -0.499341466920E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5412 2 -41.5412 3 -44.5478 4 -44.5478 5 -99.8921 6 -95.9814 7 -99.8921 8 -95.9820 9 -79.6821 10 -75.6656 11 -79.6821 12 -75.6642 13 -79.8983 14 -75.2672 15 -79.8983 16 -75.2692 17 -79.2262 18 -76.1303 19 -79.2262 20 -76.1304 21 -79.5682 22 -75.9122 23 -79.5682 24 -75.9135 25 -78.3770 26 -77.0255 27 -78.3770 28 -77.0255 29 -78.5256 30 -76.5456 31 -78.5256 32 -76.5457 33 -77.5009 34 -77.3065 35 -77.5009 36 -77.3065 37 -80.6083 38 -80.6266 39 -80.6083 40 -80.6266 41 -80.4670 42 -80.8119 43 -80.4670 44 -80.8119 45 -81.7312 46 -79.8263 47 -81.7312 48 -79.8263 49 -42.3058 50 -39.4734 51 -42.3058 52 -39.4732 53 -42.1225 54 -40.2622 55 -42.1225 56 -40.2622 57 -42.3270 58 -39.7964 59 -42.3270 60 -39.7964 61 -42.1441 62 -39.6937 63 -42.1441 64 -39.6939 65 -41.2520 66 -39.6103 67 -41.2520 68 -39.6105 69 -40.0861 70 -41.0473 71 -40.0861 72 -41.0473 73 -43.4197 74 -44.1274 75 -43.4197 76 -44.1274 77 -43.8629 78 -43.8559 79 -43.8629 80 -43.8559 81 -43.5507 82 -44.9052 83 -43.5507 84 -44.9052 85 -43.3283 86 -43.8457 87 -43.3283 88 -43.8457 89 -45.6029 90 -43.2099 91 -45.6029 92 -43.2099 93 -45.4874 94 -43.1100 95 -45.4874 96 -43.1100 E-fermi : -1.8047 XC(G=0): -4.3115 alpha+bet : -3.1374 Fermi energy: -1.8047242345 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3268 2.00000 2 -28.3091 2.00000 3 -26.4136 2.00000 4 -26.4062 2.00000 5 -25.6390 2.00000 6 -25.5920 2.00000 7 -25.4095 2.00000 8 -25.3741 2.00000 9 -25.2409 2.00000 10 -25.0758 2.00000 11 -24.9319 2.00000 12 -24.9269 2.00000 13 -24.4997 2.00000 14 -24.4972 2.00000 15 -24.3986 2.00000 16 -24.3777 2.00000 17 -24.1720 2.00000 18 -24.1641 2.00000 19 -24.1496 2.00000 20 -24.1292 2.00000 21 -23.9764 2.00000 22 -23.8527 2.00000 23 -23.2895 2.00000 24 -23.2726 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2.00000 75 -9.9334 2.00000 76 -9.9172 2.00000 77 -9.8951 2.00000 78 -9.7576 2.00000 79 -9.6695 2.00000 80 -9.6101 2.00000 81 -9.5899 2.00000 82 -9.5151 2.00000 83 -9.4577 2.00000 84 -9.3954 2.00000 85 -9.1472 2.00000 86 -8.7236 2.00000 87 -8.6679 2.00000 88 -8.5398 2.00000 89 -8.4993 2.00000 90 -8.3973 2.00000 91 -8.3428 2.00000 92 -8.2934 2.00000 93 -8.2684 2.00000 94 -8.2059 2.00000 95 -8.1235 2.00000 96 -8.1070 2.00000 97 -7.9922 2.00000 98 -7.9792 2.00000 99 -7.8991 2.00000 100 -7.8238 2.00000 101 -7.8001 2.00000 102 -7.7575 2.00000 103 -7.7511 2.00000 104 -7.7229 2.00000 105 -7.6754 2.00000 106 -7.6656 2.00000 107 -7.6497 2.00000 108 -7.5763 2.00000 109 -7.5745 2.00000 110 -7.5228 2.00000 111 -7.5001 2.00000 112 -7.4221 2.00000 113 -7.4099 2.00000 114 -7.2297 2.00000 115 -7.0791 2.00000 116 -6.9160 2.00000 117 -6.7558 2.00000 118 -6.7479 2.00000 119 -6.7036 2.00000 120 -6.6556 2.00000 121 -6.6434 2.00000 122 -6.6238 2.00000 123 -6.4759 2.00000 124 -6.4210 2.00000 125 -6.2440 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2.7110 0.00000 177 2.8209 0.00000 178 2.9156 0.00000 179 2.9407 0.00000 180 3.0570 0.00000 181 3.0635 0.00000 182 3.1717 0.00000 183 3.1906 0.00000 184 3.2665 0.00000 185 3.3585 0.00000 186 3.4694 0.00000 187 3.5274 0.00000 188 3.6241 0.00000 189 3.6800 0.00000 190 3.7846 0.00000 191 3.8436 0.00000 192 4.0195 0.00000 193 4.0245 0.00000 194 4.1596 0.00000 195 4.1833 0.00000 196 4.2434 0.00000 197 4.3445 0.00000 198 4.3465 0.00000 199 4.4954 0.00000 200 4.5694 0.00000 201 4.6243 0.00000 202 4.7128 0.00000 203 4.9293 0.00000 204 4.9391 0.00000 205 5.0167 0.00000 206 5.1148 0.00000 207 5.1415 0.00000 208 5.2453 0.00000 209 5.2978 0.00000 210 5.3648 0.00000 211 5.4036 0.00000 212 5.4281 0.00000 213 5.4726 0.00000 214 5.6287 0.00000 215 5.6411 0.00000 216 5.6613 0.00000 217 5.7147 0.00000 218 5.7185 0.00000 219 5.7921 0.00000 220 5.8855 0.00000 221 5.9433 0.00000 222 5.9482 0.00000 223 5.9912 0.00000 224 6.0467 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- 0.202E+02 0.512E+02 0.111E+03 0.156E-12 0.263E-12 -.767E-11 -.202E+02 -.512E+02 -.110E+03 0.141E-01 -.947E-02 -.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04093 9.79768 15.13103 -0.006900 -0.005410 -0.027569 3.43570 4.84738 15.13103 -0.006900 -0.005410 -0.027569 6.93977 9.12455 21.18956 -0.031114 0.012623 -0.007703 3.33454 4.17425 21.18956 -0.031114 0.012623 -0.007703 3.18364 8.16593 18.91319 0.029497 -0.032635 0.004698 3.82894 1.59605 12.61436 0.029648 -0.013295 0.025737 6.78888 3.21564 18.91319 0.029497 -0.032635 0.004698 0.22371 6.54635 12.61436 0.029648 -0.013295 0.025737 0.83220 2.41752 18.73199 -0.040245 0.027608 -0.009982 6.35692 7.52496 12.36548 -0.029080 0.007450 -0.024824 4.43744 7.36781 18.73199 -0.040245 0.027608 -0.009982 2.75169 2.57466 12.36548 -0.029080 0.007450 -0.024824 3.26436 8.80659 20.32999 -0.014440 -0.011214 -0.016383 3.86544 0.48353 11.69945 -0.001472 -0.020952 -0.024142 6.86959 3.85630 20.32999 -0.014440 -0.011214 -0.016383 0.26021 5.43382 11.69945 -0.001472 -0.020952 -0.024142 3.05692 9.22430 17.93834 0.009336 -0.028612 0.040198 3.60591 1.02063 14.06647 0.003229 0.006977 -0.008276 6.66215 4.27401 17.93834 0.009336 -0.028612 0.040198 0.00067 5.97092 14.06647 0.003229 0.006977 -0.008276 2.03264 7.22647 18.93079 0.018076 0.047488 -0.018930 5.15277 2.32791 12.69238 -0.000859 -0.009071 0.008958 5.63788 2.27617 18.93079 0.018076 0.047488 -0.018930 1.54753 7.27821 12.69238 -0.000859 -0.009071 0.008958 1.22916 0.72818 16.45288 0.006551 -0.007202 0.005747 5.38882 8.87080 14.28576 -0.002413 -0.011616 0.036449 4.83440 5.67847 16.45288 0.006551 -0.007202 0.005747 1.78359 3.92051 14.28576 -0.002413 -0.011616 0.036449 1.97845 5.08209 16.75118 -0.001786 -0.001437 0.006037 4.86467 4.70732 13.77914 -0.008636 0.006990 0.012482 5.58368 0.13180 16.75118 -0.001786 -0.001437 0.006037 1.25943 9.65762 13.77914 -0.008636 0.006990 0.012482 0.52826 7.78794 15.85752 -0.008195 -0.015021 -0.010655 6.63015 1.92696 14.70203 0.022019 0.016123 -0.012583 4.13349 2.83765 15.85752 -0.008195 -0.015021 -0.010655 3.02492 6.87725 14.70203 0.022019 0.016123 -0.012583 1.21310 0.62915 20.58562 0.013864 -0.007356 -0.029596 1.30999 7.93421 21.92992 0.028410 -0.035488 0.000450 4.81834 5.57945 20.58562 0.013864 -0.007356 -0.029596 4.91523 2.98391 21.92992 0.028410 -0.035488 0.000450 1.73232 5.43268 20.77361 -0.019848 0.014832 -0.005878 1.99734 2.76897 22.06525 0.010604 0.012968 0.033312 5.33756 0.48238 20.77361 -0.019848 0.014832 -0.005878 5.60258 7.71927 22.06525 0.010604 0.012968 0.033312 3.43317 5.07245 23.14042 -0.011742 0.006948 0.028198 3.25718 3.24727 19.43134 0.017017 0.022610 0.024163 7.03841 0.12215 23.14042 -0.011742 0.006948 0.028198 6.86241 8.19756 19.43134 0.017017 0.022610 0.024163 0.96172 1.34753 17.15703 -0.005453 0.012496 -0.011186 5.70422 8.34806 13.44960 0.010258 0.006884 -0.026283 4.56695 6.29782 17.15703 -0.005453 0.012496 -0.011186 2.09899 3.39777 13.44960 0.010258 0.006884 -0.026283 1.91797 0.15703 16.84836 -0.018066 0.007674 -0.001491 4.70722 9.55529 14.02213 -0.000737 -0.001346 -0.015517 5.52321 5.10733 16.84836 -0.018066 0.007674 -0.001491 1.10198 4.60500 14.02213 -0.000737 -0.001346 -0.015517 1.31974 4.43480 16.43170 -0.016099 0.022628 0.004826 5.73279 5.19766 13.85022 -0.001925 -0.008917 -0.002222 4.92497 9.38509 16.43170 -0.016099 0.022628 0.004826 2.12755 0.24737 13.85022 -0.001925 -0.008917 -0.002222 1.52702 5.94728 16.63436 0.010303 0.016108 0.025557 4.98361 3.92056 13.17359 0.009466 0.005873 -0.005176 5.13225 0.99698 16.63436 0.010303 0.016108 0.025557 1.37837 8.87086 13.17359 0.009466 0.005873 -0.005176 1.46790 7.83550 15.55597 0.000203 -0.006145 -0.007017 6.06009 2.03822 13.82979 0.004913 -0.006975 0.003926 5.07313 2.88521 15.55597 0.000203 -0.006145 -0.007017 2.45485 6.98852 13.82979 0.004913 -0.006975 0.003926 0.17509 7.09046 15.18010 -0.002042 0.010077 0.010584 0.24361 2.43684 14.53391 -0.001336 -0.015793 -0.000932 3.78033 2.14017 15.18010 -0.002042 0.010077 0.010584 3.84885 7.38714 14.53391 -0.001336 -0.015793 -0.000932 1.02565 1.22934 19.78556 -0.004210 -0.028348 0.016112 1.23479 6.98058 21.66709 -0.007137 0.019643 0.010976 4.63088 6.17963 19.78556 -0.004210 -0.028348 0.016112 4.84002 2.03029 21.66709 -0.007137 0.019643 0.010976 2.03619 0.10642 20.35523 -0.023669 0.004843 0.020042 2.12222 8.22072 21.41342 0.005771 0.006039 -0.002882 5.64142 5.05671 20.35523 -0.023669 0.004843 0.020042 5.72746 3.27042 21.41342 0.005771 0.006039 -0.002882 0.92869 4.86735 20.54159 0.017625 -0.010770 0.011670 1.12295 3.12416 22.30070 -0.002153 0.016674 -0.047836 4.53392 9.81764 20.54159 0.017625 -0.010770 0.011670 4.72819 8.07446 22.30070 -0.002153 0.016674 -0.047836 1.88628 6.03879 19.96928 0.012467 -0.028650 0.035246 1.77700 1.94342 21.53875 -0.010224 -0.000535 0.017870 5.49151 1.08850 19.96928 0.012467 -0.028650 0.035246 5.38223 6.89372 21.53875 -0.010224 -0.000535 0.017870 2.68138 5.53421 23.55136 0.028877 -0.020028 -0.021788 2.43734 3.10524 18.90195 -0.011425 -0.012713 -0.023980 6.28662 0.58392 23.55136 0.028877 -0.020028 -0.021788 6.04258 8.05554 18.90195 -0.011425 -0.012713 -0.023980 0.15404 9.36791 23.78417 -0.008562 0.026341 -0.001241 0.44545 7.87270 18.93693 0.001637 0.001629 -0.019166 3.75927 4.41761 23.78417 -0.008562 0.026341 -0.001241 4.05069 2.92240 18.93693 0.001637 0.001629 -0.019166 ----------------------------------------------------------------------------------- total drift: -0.002366 -0.002347 0.001151 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6176349705 eV energy without entropy= -504.6076688003 energy(sigma->0) = -504.61265189 d Force = 0.1585867E-02[ 0.117E-02, 0.200E-02] d Energy = 0.1622545E-02-0.367E-04 d Force =-0.2374542E-01[-0.151E-02,-0.460E-01] d Ewald =-0.2373299E-01-0.124E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001623 1 .order -0.001586 -0.002001 -0.001171 (g-gl).g = 0.797E-02 g.g = 0.778E-02 gl.gl = 0.694E-02 g(Force) = 0.778E-02 g(Stress)= 0.000E+00 ortho =-0.245E-03 gamma = 1.14861 trial = 0.26693 opt step = 0.64393 (harmonic = 0.64393) maximal distance =0.00960490 next E = -504.618425 (d E = -0.00241) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7804708E-02 (-0.3589871E+00) number of electron 319.9999994 magnetization augmentation part 24.2902005 magnetization free energy = -0.499343629935E+03 energy without entropy= -0.499334858968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6837004E-02 (-0.7252996E-02) number of electron 319.9999994 magnetization augmentation part 24.2822858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 0.9023 free energy = -0.499350466939E+03 energy without entropy= -0.499338689643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2497362E-03 (-0.1919360E-03) number of electron 319.9999994 magnetization augmentation part 24.2995257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7668 1.0419 0.4916 free energy = -0.499350716675E+03 energy without entropy= -0.499345526833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6923079E-03 (-0.1076145E-03) number of electron 319.9999994 magnetization augmentation part 24.2839099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1039 2.0215 0.9748 0.3154 free energy = -0.499350024367E+03 energy without entropy= -0.499338594121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1113102E-03 (-0.6082708E-04) number of electron 319.9999994 magnetization augmentation part 24.2902549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 2.2862 1.0095 1.0095 0.3123 free energy = -0.499349913057E+03 energy without entropy= -0.499340701660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6043920E-05 (-0.1472110E-04) number of electron 319.9999994 magnetization augmentation part 24.2886697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 2.3611 0.3110 1.0820 1.0820 0.6871 free energy = -0.499349919101E+03 energy without entropy= -0.499340140894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6498522E-07 (-0.7040975E-05) number of electron 319.9999994 magnetization augmentation part 24.2886697 magnetization free energy = -0.499349919036E+03 energy without entropy= -0.499340318764E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5411 2 -41.5411 3 -44.5531 4 -44.5531 5 -99.8906 6 -95.9779 7 -99.8906 8 -95.9787 9 -79.6822 10 -75.6559 11 -79.6822 12 -75.6540 13 -79.8929 14 -75.2753 15 -79.8929 16 -75.2780 17 -79.2321 18 -76.1244 19 -79.2321 20 -76.1244 21 -79.5622 22 -75.9044 23 -79.5622 24 -75.9061 25 -78.3793 26 -77.0210 27 -78.3793 28 -77.0209 29 -78.5216 30 -76.5400 31 -78.5216 32 -76.5401 33 -77.4980 34 -77.3040 35 -77.4980 36 -77.3041 37 -80.6189 38 -80.6308 39 -80.6189 40 -80.6308 41 -80.4768 42 -80.8093 43 -80.4768 44 -80.8093 45 -81.7309 46 -79.8354 47 -81.7309 48 -79.8354 49 -42.3007 50 -39.4691 51 -42.3007 52 -39.4687 53 -42.1257 54 -40.2567 55 -42.1257 56 -40.2568 57 -42.3252 58 -39.7877 59 -42.3252 60 -39.7876 61 -42.1338 62 -39.6844 63 -42.1338 64 -39.6847 65 -41.2521 66 -39.6145 67 -41.2520 68 -39.6148 69 -40.0743 70 -41.0506 71 -40.0743 72 -41.0507 73 -43.4499 74 -44.1243 75 -43.4499 76 -44.1243 77 -43.8678 78 -43.8727 79 -43.8678 80 -43.8727 81 -43.5654 82 -44.8941 83 -43.5654 84 -44.8941 85 -43.3433 86 -43.8439 87 -43.3433 88 -43.8439 89 -45.6028 90 -43.2108 91 -45.6028 92 -43.2108 93 -45.4860 94 -43.1246 95 -45.4860 96 -43.1246 E-fermi : -1.8045 XC(G=0): -4.3110 alpha+bet : -3.1374 Fermi energy: -1.8045086232 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3289 2.00000 2 -28.3111 2.00000 3 -26.4123 2.00000 4 -26.4049 2.00000 5 -25.6411 2.00000 6 -25.5923 2.00000 7 -25.4165 2.00000 8 -25.3798 2.00000 9 -25.2533 2.00000 10 -25.0875 2.00000 11 -24.9421 2.00000 12 -24.9393 2.00000 13 -24.5088 2.00000 14 -24.5052 2.00000 15 -24.3936 2.00000 16 -24.3727 2.00000 17 -24.1807 2.00000 18 -24.1705 2.00000 19 -24.1513 2.00000 20 -24.1291 2.00000 21 -23.9728 2.00000 22 -23.8491 2.00000 23 -23.2855 2.00000 24 -23.2685 2.00000 25 -23.1154 2.00000 26 -23.1064 2.00000 27 -22.1480 2.00000 28 -22.1457 2.00000 29 -21.7950 2.00000 30 -21.7924 2.00000 31 -21.5552 2.00000 32 -21.4709 2.00000 33 -21.2109 2.00000 34 -21.1128 2.00000 35 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2.00000 86 -8.7270 2.00000 87 -8.6647 2.00000 88 -8.5438 2.00000 89 -8.4992 2.00000 90 -8.3975 2.00000 91 -8.3441 2.00000 92 -8.2935 2.00000 93 -8.2718 2.00000 94 -8.2098 2.00000 95 -8.1208 2.00000 96 -8.1040 2.00000 97 -7.9972 2.00000 98 -7.9803 2.00000 99 -7.9006 2.00000 100 -7.8275 2.00000 101 -7.8018 2.00000 102 -7.7566 2.00000 103 -7.7561 2.00000 104 -7.7209 2.00000 105 -7.6797 2.00000 106 -7.6681 2.00000 107 -7.6570 2.00000 108 -7.5759 2.00000 109 -7.5738 2.00000 110 -7.5221 2.00000 111 -7.5034 2.00000 112 -7.4176 2.00000 113 -7.4074 2.00000 114 -7.2274 2.00000 115 -7.0741 2.00000 116 -6.9105 2.00000 117 -6.7535 2.00000 118 -6.7514 2.00000 119 -6.7028 2.00000 120 -6.6527 2.00000 121 -6.6430 2.00000 122 -6.6307 2.00000 123 -6.4698 2.00000 124 -6.4182 2.00000 125 -6.2426 2.00000 126 -6.1237 2.00000 127 -6.0124 2.00000 128 -6.0077 2.00000 129 -5.9523 2.00000 130 -5.9441 2.00000 131 -5.8881 2.00000 132 -5.8225 2.00000 133 -5.3524 2.00000 134 -5.2783 2.00000 135 -5.2656 2.00000 136 -5.1846 2.00000 137 -4.9974 2.00000 138 -4.9413 2.00000 139 -4.8332 2.00000 140 -4.6989 2.00000 141 -4.4987 2.00000 142 -4.4280 2.00000 143 -4.3699 2.00000 144 -4.2585 2.00000 145 -4.2057 2.00000 146 -4.1239 2.00000 147 -3.8968 2.00000 148 -3.8674 2.00000 149 -3.7495 2.00000 150 -3.7488 2.00000 151 -3.6497 2.00000 152 -3.6348 2.00000 153 -3.4569 2.00000 154 -3.3679 2.00000 155 -2.4326 2.00000 156 -2.3651 2.00000 157 -2.1999 2.00000 158 -2.1016 2.00000 159 -1.8924 1.98708 160 -1.8601 1.88425 161 -1.7771 0.43861 162 -0.5677 0.00000 163 -0.0412 0.00000 164 -0.0131 0.00000 165 0.6287 0.00000 166 1.0349 0.00000 167 1.4806 0.00000 168 1.5968 0.00000 169 1.7732 0.00000 170 1.8746 0.00000 171 2.0356 0.00000 172 2.1761 0.00000 173 2.4435 0.00000 174 2.4738 0.00000 175 2.6638 0.00000 176 2.7138 0.00000 177 2.8236 0.00000 178 2.9188 0.00000 179 2.9413 0.00000 180 3.0599 0.00000 181 3.0651 0.00000 182 3.1735 0.00000 183 3.1957 0.00000 184 3.2670 0.00000 185 3.3575 0.00000 186 3.4757 0.00000 187 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----------------------------------------------------------------------------------- 7.03826 9.79803 15.13202 -0.004044 -0.009588 -0.037572 3.43302 4.84773 15.13202 -0.004044 -0.009588 -0.037572 6.94243 9.12482 21.18847 -0.030278 0.011913 0.012069 3.33719 4.17453 21.18847 -0.030278 0.011913 0.012069 3.18526 8.16751 18.91453 0.014061 -0.058974 0.054377 3.82865 1.59292 12.61412 0.014973 0.084817 0.094620 6.79050 3.21722 18.91453 0.014061 -0.058974 0.054377 0.22342 6.54322 12.61412 0.014973 0.084817 0.094620 0.83324 2.41915 18.73256 -0.024588 0.029031 -0.026774 6.35526 7.52104 12.36371 -0.003551 -0.020837 -0.026733 4.43847 7.36944 18.73256 -0.024588 0.029031 -0.026774 2.75002 2.57075 12.36371 -0.003551 -0.020837 -0.026733 3.26791 8.80791 20.33175 -0.016717 -0.002073 -0.010699 3.86684 0.47949 11.70277 -0.000186 -0.079209 -0.074937 6.87314 3.85761 20.33175 -0.016717 -0.002073 -0.010699 0.26160 5.42979 11.70277 -0.000186 -0.079209 -0.074937 3.05618 9.22603 17.94104 0.007752 -0.010075 0.016000 3.60516 1.02014 14.06817 0.006989 0.006047 -0.021653 6.66142 4.27574 17.94104 0.007752 -0.010075 0.016000 -0.00008 5.97044 14.06817 0.006989 0.006047 -0.021653 2.03472 7.22761 18.93511 0.015549 0.057724 -0.033284 5.15189 2.32691 12.69217 -0.019434 -0.020882 0.002473 5.63996 2.27731 18.93511 0.015549 0.057724 -0.033284 1.54666 7.27720 12.69217 -0.019434 -0.020882 0.002473 1.22561 0.72538 16.45461 -0.001072 0.015620 0.029310 5.39011 8.86911 14.28297 -0.025063 0.008997 0.049830 4.83085 5.67568 16.45461 -0.001072 0.015620 0.029310 1.78487 3.91881 14.28297 -0.025063 0.008997 0.049830 1.97252 5.08677 16.74906 -0.000114 -0.014111 -0.005183 4.86451 4.70386 13.78233 0.004728 0.014437 0.012981 5.57776 0.13648 16.74906 -0.000114 -0.014111 -0.005183 1.25927 9.65416 13.78233 0.004728 0.014437 0.012981 0.52813 7.78646 15.85890 -0.015445 -0.025354 -0.015423 6.63117 1.92784 14.70020 0.013620 -0.006657 0.011385 4.13336 2.83617 15.85890 -0.015445 -0.025354 -0.015423 3.02594 6.87813 14.70020 0.013620 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-0.004453 -0.010770 -0.012790 0.15059 9.36582 23.78660 -0.014623 0.034002 -0.010983 0.44417 7.87454 18.93628 0.024804 -0.005914 -0.027005 3.75582 4.41552 23.78660 -0.014623 0.034002 -0.010983 4.04940 2.92425 18.93628 0.024804 -0.005914 -0.027005 ----------------------------------------------------------------------------------- total drift: -0.002718 -0.002111 0.001123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6184825447 eV energy without entropy= -504.6088822730 energy(sigma->0) = -504.61368241 d Force = 0.8010847E-03[-0.520E-04, 0.165E-02] d Energy = 0.8475742E-03-0.465E-04 d Force = 0.4205554E-01[ 0.862E-01,-0.213E-02] d Ewald = 0.4209173E-01-0.362E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4654642E-02 (-0.2625800E+00) number of electron 319.9999996 magnetization augmentation part 24.2893060 magnetization free energy = -0.499345264459E+03 energy without entropy= -0.499335392310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4996227E-02 (-0.5398319E-02) number of electron 319.9999996 magnetization augmentation part 24.2940711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 0.9253 free energy = -0.499350260686E+03 energy without entropy= -0.499342204009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5593833E-04 (-0.1261260E-03) number of electron 319.9999996 magnetization augmentation part 24.2822730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 1.0737 0.6072 free energy = -0.499350204748E+03 energy without entropy= -0.499337676349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4749716E-05 (-0.7924742E-04) number of electron 319.9999996 magnetization augmentation part 24.2987963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 2.1354 0.9484 0.2825 free energy = -0.499350209497E+03 energy without entropy= -0.499344018450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3550559E-03 (-0.5744234E-04) number of electron 319.9999996 magnetization augmentation part 24.2927775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1115 2.2821 0.9369 0.9369 0.2902 free energy = -0.499349854442E+03 energy without entropy= -0.499341118551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9083273E-05 (-0.2446575E-04) number of electron 319.9999996 magnetization augmentation part 24.2910786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 2.3641 0.9919 0.9919 0.2916 0.5180 free energy = -0.499349845358E+03 energy without entropy= -0.499340396165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2583427E-05 (-0.9767747E-05) number of electron 319.9999996 magnetization augmentation part 24.2910786 magnetization free energy = -0.499349842775E+03 energy without entropy= -0.499340309640E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5464 2 -41.5464 3 -44.5593 4 -44.5593 5 -99.8907 6 -95.9788 7 -99.8907 8 -95.9793 9 -79.6916 10 -75.6558 11 -79.6916 12 -75.6545 13 -79.8936 14 -75.2584 15 -79.8936 16 -75.2602 17 -79.2238 18 -76.1299 19 -79.2238 20 -76.1300 21 -79.5659 22 -75.9120 23 -79.5659 24 -75.9132 25 -78.3850 26 -77.0224 27 -78.3851 28 -77.0224 29 -78.5201 30 -76.5452 31 -78.5201 32 -76.5452 33 -77.5039 34 -77.3079 35 -77.5039 36 -77.3079 37 -80.6306 38 -80.6339 39 -80.6306 40 -80.6339 41 -80.4873 42 -80.8099 43 -80.4873 44 -80.8099 45 -81.7308 46 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-0.012741 4.72150 8.08491 22.28123 0.013597 0.014374 -0.051849 1.89259 6.03935 19.97105 0.013960 0.009175 -0.011531 1.77863 1.94540 21.54250 0.001124 0.022394 0.031155 5.49783 1.08906 19.97105 0.013960 0.009175 -0.011531 5.38387 6.89569 21.54250 0.001124 0.022394 0.031155 2.68467 5.53658 23.54177 -0.000301 -0.001065 0.000900 2.43634 3.10735 18.90302 0.008486 -0.006218 0.001929 6.28991 0.58629 23.54177 -0.000301 -0.001065 0.000900 6.04157 8.05765 18.90302 0.008486 -0.006218 0.001929 0.14748 9.36456 23.78848 -0.008784 0.017964 0.004066 0.44345 7.87600 18.93534 0.019033 0.000016 -0.015462 3.75271 4.41426 23.78848 -0.008784 0.017964 0.004066 4.04869 2.92571 18.93534 0.019033 0.000016 -0.015462 ----------------------------------------------------------------------------------- total drift: -0.002519 -0.001262 0.001336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6202271320 eV energy without entropy= -504.6106939976 energy(sigma->0) = -504.61546056 d Force = 0.1716607E-02[ 0.897E-03, 0.254E-02] d Energy = 0.1744587E-02-0.280E-04 d Force = 0.3010028E+01[ 0.304E+01, 0.298E+01] d Ewald = 0.3010036E+01-0.858E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001745 1 .order -0.001717 -0.002536 -0.000897 (g-gl).g = 0.817E-02 g.g = 0.856E-02 gl.gl = 0.778E-02 g(Force) = 0.856E-02 g(Stress)= 0.000E+00 ortho =-0.138E-03 gamma = 1.05050 trial = 0.30144 opt step = 0.46632 (harmonic = 0.46632) maximal distance =0.00747309 next E = -504.620444 (d E = -0.00196) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2129783E-02 (-0.7851115E-01) number of electron 319.9999997 magnetization augmentation part 24.2909440 magnetization free energy = -0.499347715575E+03 energy without entropy= -0.499338041411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1521744E-02 (-0.1626540E-02) number of electron 319.9999997 magnetization augmentation part 24.2944662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 0.9034 free energy = -0.499349237319E+03 energy without entropy= -0.499340948936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3533578E-04 (-0.4514919E-04) number of electron 319.9999997 magnetization augmentation part 24.2860220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7711 1.0555 0.4866 free energy = -0.499349272655E+03 energy without entropy= -0.499337718762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.9853984E-04 (-0.2430972E-04) number of electron 319.9999997 magnetization augmentation part 24.2958088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 2.1461 0.9437 0.2767 free energy = -0.499349174115E+03 energy without entropy= -0.499341351671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7511814E-04 (-0.1792244E-04) number of electron 319.9999997 magnetization augmentation part 24.2925192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1105 2.2879 0.9385 0.9385 0.2773 free energy = -0.499349098997E+03 energy without entropy= -0.499339875319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1910332E-05 (-0.6198151E-05) number of electron 319.9999997 magnetization augmentation part 24.2925192 magnetization free energy = -0.499349100907E+03 energy without entropy= -0.499339772195E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5500 2 -41.5500 3 -44.5634 4 -44.5634 5 -99.8917 6 -95.9806 7 -99.8917 8 -95.9800 9 -79.6975 10 -75.6566 11 -79.6975 12 -75.6580 13 -79.8942 14 -75.2529 15 -79.8942 16 -75.2507 17 -79.2204 18 -76.1327 19 -79.2204 20 -76.1326 21 -79.5693 22 -75.9196 23 -79.5693 24 -75.9182 25 -78.3892 26 -77.0237 27 -78.3892 28 -77.0238 29 -78.5202 30 -76.5487 31 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6204782572 eV energy without entropy= -504.6111495449 energy(sigma->0) = -504.61581390 d Force = 0.2462085E-03[ 0.191E-05, 0.491E-03] d Energy = 0.2511252E-03-0.492E-05 d Force = 0.1672981E+01[ 0.168E+01, 0.166E+01] d Ewald = 0.1672982E+01-0.187E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3289576E-02 (-0.2146842E+00) number of electron 320.0000000 magnetization augmentation part 24.2928474 magnetization free energy = -0.499345809421E+03 energy without entropy= -0.499337260311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4064807E-02 (-0.4402207E-02) number of electron 320.0000000 magnetization augmentation part 24.2880892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 0.9412 free energy = -0.499349874228E+03 energy without entropy= -0.499339557054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9586809E-05 (-0.1091900E-03) number of electron 320.0000000 magnetization augmentation part 24.2986738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8500 1.0478 0.6522 free energy = -0.499349864641E+03 energy without entropy= -0.499343467373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9883156E-04 (-0.6692003E-04) number of electron 320.0000000 magnetization augmentation part 24.2856985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 1.8904 0.9831 0.3043 free energy = -0.499349765810E+03 energy without entropy= -0.499338279749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1754871E-03 (-0.3619347E-04) number of electron 320.0000000 magnetization augmentation part 24.2939771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 2.2566 1.0053 1.0053 0.2924 free energy = -0.499349590323E+03 energy without entropy= -0.499341158086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3251473E-05 (-0.2104297E-04) number of electron 320.0000000 magnetization augmentation part 24.2920096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0501 2.3588 1.0598 1.0598 0.2898 0.4823 free energy = -0.499349593574E+03 energy without entropy= -0.499340396746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5554492E-05 (-0.1082687E-04) number of electron 320.0000000 magnetization augmentation part 24.2921685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 2.4007 1.1402 1.1402 0.7107 0.2906 0.4001 free energy = -0.499349588020E+03 energy without entropy= -0.499340435100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.7438903E-06 (-0.1008646E-05) number of electron 320.0000000 magnetization augmentation part 24.2921685 magnetization free energy = -0.499349587276E+03 energy without entropy= -0.499340516740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5521 2 -41.5521 3 -44.5672 4 -44.5672 5 -99.8964 6 -95.9774 7 -99.8964 8 -95.9776 9 -79.6984 10 -75.6525 11 -79.6984 12 -75.6524 13 -79.9066 14 -75.2544 15 -79.9066 16 -75.2546 17 -79.2256 18 -76.1299 19 -79.2256 20 -76.1300 21 -79.5731 22 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0.129E-03 -.288E+02 0.522E+02 -.241E+03 0.316E+02 -.579E+02 0.246E+03 -.286E+01 0.575E+01 -.546E+01 0.229E-03 -.567E-04 -.922E-03 -.322E+02 0.209E+02 -.891E+01 0.385E+02 -.235E+02 0.500E+01 -.627E+01 0.255E+01 0.388E+01 0.108E-03 0.826E-04 0.534E-04 -.288E+02 0.522E+02 -.241E+03 0.316E+02 -.579E+02 0.246E+03 -.286E+01 0.575E+01 -.546E+01 0.229E-03 -.573E-04 -.922E-03 -.322E+02 0.209E+02 -.891E+01 0.385E+02 -.235E+02 0.500E+01 -.627E+01 0.255E+01 0.388E+01 0.108E-03 0.743E-04 0.386E-04 ----------------------------------------------------------------------------------------------- 0.196E+02 0.498E+02 0.114E+03 0.284E-13 0.938E-12 -.101E-11 -.196E+02 -.498E+02 -.114E+03 0.142E-02 -.144E-01 0.114E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.03257 9.79826 15.13214 -0.003535 -0.006099 -0.030872 3.42733 4.84797 15.13214 -0.003535 -0.006099 -0.030872 6.94649 9.12591 21.18738 -0.008812 -0.003899 0.050590 3.34125 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2.12595 0.23983 13.85505 -0.000957 -0.001366 0.003277 1.50949 5.95985 16.60724 0.014126 0.007272 0.040102 4.98226 3.91066 13.18186 0.002422 0.018296 -0.000097 5.11472 1.00955 16.60724 0.014126 0.007272 0.040102 1.37703 8.86095 13.18186 0.002422 0.018296 -0.000097 1.46385 7.84293 15.55189 -0.010144 -0.008185 -0.004521 6.06321 2.03667 13.82630 -0.004534 0.002214 -0.007582 5.06908 2.89264 15.55189 -0.010144 -0.008185 -0.004521 2.45798 6.98696 13.82630 -0.004534 0.002214 -0.007582 0.17465 7.08758 15.18048 -0.008873 -0.002962 -0.005437 0.24858 2.43495 14.52682 0.013153 -0.003989 -0.005017 3.77989 2.13729 15.18048 -0.008873 -0.002962 -0.005437 3.85381 7.38525 14.52682 0.013153 -0.003989 -0.005017 1.03202 1.22768 19.78679 0.004563 -0.003156 -0.011289 1.24273 6.97435 21.66120 -0.002806 -0.012061 -0.005156 4.63725 6.17798 19.78679 0.004563 -0.003156 -0.011289 4.84797 2.02406 21.66120 -0.002806 -0.012061 -0.005156 2.04471 0.11001 20.36014 0.020766 -0.021912 -0.000059 2.12847 8.21947 21.42358 -0.007572 -0.005734 -0.017776 5.64994 5.06030 20.36014 0.020766 -0.021912 -0.000059 5.73371 3.26917 21.42358 -0.007572 -0.005734 -0.017776 0.93874 4.87164 20.54913 -0.009335 -0.022275 -0.015663 1.11228 3.14189 22.26688 -0.004610 0.025256 -0.045291 4.54398 9.82194 20.54913 -0.009335 -0.022275 -0.015663 4.71752 8.09219 22.26688 -0.004610 0.025256 -0.045291 1.89716 6.03995 19.97192 0.006859 0.003857 0.003921 1.77973 1.94729 21.54583 0.005844 0.013727 0.026973 5.50239 1.08965 19.97192 0.006859 0.003857 0.003921 5.38496 6.89759 21.54583 0.005844 0.013727 0.026973 2.68695 5.53806 23.53538 -0.011214 0.008455 0.008523 2.43587 3.10856 18.90373 -0.003166 -0.006883 -0.000924 6.29218 0.58776 23.53538 -0.011214 0.008455 0.008523 6.04111 8.05886 18.90373 -0.003166 -0.006883 -0.000924 0.14287 9.36289 23.79140 -0.000001 -0.002339 0.019548 0.44266 7.87818 18.93382 0.006421 0.008406 -0.000624 3.74811 4.41259 23.79140 -0.000001 -0.002339 0.019548 4.04790 2.92788 18.93382 0.006421 0.008406 -0.000624 ----------------------------------------------------------------------------------- total drift: -0.000885 -0.002941 0.001299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6223536669 eV energy without entropy= -504.6132831310 energy(sigma->0) = -504.61781840 d Force = 0.1850216E-02[ 0.136E-02, 0.234E-02] d Energy = 0.1875410E-02-0.252E-04 d Force = 0.6058361E+01[ 0.609E+01, 0.603E+01] d Ewald = 0.6058364E+01-0.382E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001875 1 .order -0.001850 -0.002338 -0.001362 (g-gl).g = 0.696E-02 g.g = 0.698E-02 gl.gl = 0.856E-02 g(Force) = 0.698E-02 g(Stress)= 0.000E+00 ortho = 0.116E-04 gamma = 0.81358 trial = 0.33442 opt step = 0.80087 (harmonic = 0.80087) maximal distance =0.01109910 next E = -504.623278 (d E = -0.00280) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8153404E-02 (-0.4176278E+00) number of electron 320.0000004 magnetization augmentation part 24.2927585 magnetization free energy = -0.499341434616E+03 energy without entropy= -0.499333390041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7824806E-02 (-0.8517023E-02) number of electron 320.0000004 magnetization augmentation part 24.2873041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 0.9515 free energy = -0.499349259422E+03 energy without entropy= -0.499339080895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1561798E-03 (-0.1922098E-03) number of electron 320.0000004 magnetization augmentation part 24.2995437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9181 1.0568 0.7794 free energy = -0.499349103242E+03 energy without entropy= -0.499343484065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2034161E-04 (-0.1265476E-03) number of electron 320.0000004 magnetization augmentation part 24.2820119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0625 1.8841 0.9912 0.3121 free energy = -0.499349123584E+03 energy without entropy= -0.499336731312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4031676E-03 (-0.6886153E-04) number of electron 320.0000004 magnetization augmentation part 24.2951086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1695 2.3065 1.0392 1.0392 0.2931 free energy = -0.499348720416E+03 energy without entropy= -0.499341183420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2016949E-04 (-0.1855986E-04) number of electron 320.0000004 magnetization augmentation part 24.2916744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1296 2.3808 1.1046 1.1046 0.7671 0.2909 free energy = -0.499348700247E+03 energy without entropy= -0.499339781945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1332053E-05 (-0.2060987E-05) number of electron 320.0000004 magnetization augmentation part 24.2916744 magnetization free energy = -0.499348698915E+03 energy without entropy= -0.499339999030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5544 2 -41.5544 3 -44.5714 4 -44.5714 5 -99.9015 6 -95.9733 7 -99.9015 8 -95.9733 9 -79.6986 10 -75.6449 11 -79.6986 12 -75.6451 13 -79.9229 14 -75.2569 15 -79.9229 16 -75.2568 17 -79.2317 18 -76.1255 19 -79.2317 20 -76.1255 21 -79.5775 22 -75.9024 23 -79.5775 24 -75.9023 25 -78.3945 26 -77.0238 27 -78.3945 28 -77.0238 29 -78.5066 30 -76.5579 31 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0.486E+01 -.626E+01 0.256E+01 0.388E+01 0.245E-03 0.137E-03 -.174E-03 -.282E+02 0.523E+02 -.241E+03 0.310E+02 -.581E+02 0.247E+03 -.280E+01 0.576E+01 -.549E+01 0.451E-03 -.128E-03 -.117E-02 -.322E+02 0.210E+02 -.876E+01 0.385E+02 -.236E+02 0.486E+01 -.626E+01 0.256E+01 0.388E+01 0.245E-03 0.142E-03 -.165E-03 ----------------------------------------------------------------------------------------------- 0.191E+02 0.496E+02 0.115E+03 0.419E-12 0.249E-12 0.435E-11 -.191E+02 -.496E+02 -.115E+03 0.448E-02 -.251E-01 -.233E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.02959 9.79825 15.13169 -0.003994 -0.001825 -0.022733 3.42436 4.84796 15.13169 -0.003994 -0.001825 -0.022733 6.94829 9.12655 21.18745 0.006889 -0.017346 0.058493 3.34306 4.17625 21.18745 0.006889 -0.017346 0.058493 3.19021 8.17167 18.92248 0.026486 -0.036008 -0.005919 3.82753 1.58454 12.61640 -0.015497 0.037619 -0.001588 6.79544 3.22138 18.92248 0.026486 -0.036008 -0.005919 0.22229 6.53483 12.61640 -0.015497 0.037619 -0.001588 0.83687 2.42505 18.73165 0.009440 -0.013418 0.008028 6.35006 7.50714 12.35638 0.013616 -0.022600 0.005404 4.44210 7.37534 18.73165 0.009440 -0.013418 0.008028 2.74483 2.55685 12.35638 0.013616 -0.022600 0.005404 3.27771 8.81187 20.33766 0.007016 0.007112 0.073589 3.87109 0.46467 11.71050 -0.000813 -0.013955 -0.012227 6.88294 3.86158 20.33766 0.007016 0.007112 0.073589 0.26586 5.41497 11.71050 -0.000813 -0.013955 -0.012227 3.05480 9.22982 17.95136 0.003212 0.062106 -0.035026 3.60348 1.01941 14.07201 -0.004778 -0.007835 -0.008331 6.66004 4.27953 17.95136 0.003212 0.062106 -0.035026 -0.00175 5.96970 14.07201 -0.004778 -0.007835 -0.008331 2.04063 7.23447 18.94555 -0.057468 -0.032107 -0.005738 5.14829 2.32284 12.69205 -0.015225 -0.006878 0.003914 5.64587 2.28417 18.94555 -0.057468 -0.032107 -0.005738 1.54306 7.27313 12.69205 -0.015225 -0.006878 0.003914 1.21398 0.71816 16.46162 0.018575 -0.046376 -0.049897 5.39179 8.86409 14.27761 0.013312 -0.067796 -0.048269 4.81922 5.66846 16.46162 0.018575 -0.046376 -0.049897 1.78655 3.91380 14.27761 0.013312 -0.067796 -0.048269 1.95432 5.10124 16.74163 0.011662 0.013909 -0.024059 4.86452 4.69363 13.79290 -0.014518 -0.008657 0.000351 5.55956 0.15094 16.74163 0.011662 0.013909 -0.024059 1.25928 9.64393 13.79290 -0.014518 -0.008657 0.000351 0.52696 7.77991 15.86207 0.016595 0.019483 0.023372 6.63490 1.92912 14.69590 0.051062 0.003220 -0.003794 4.13219 2.82962 15.86207 0.016595 0.019483 0.023372 3.02967 6.87941 14.69590 0.051062 0.003220 -0.003794 1.22431 0.63149 20.58849 -0.056285 0.023638 -0.031925 1.31376 7.92354 21.92986 0.044646 0.062655 0.011858 4.82955 5.58179 20.58849 -0.056285 0.023638 -0.031925 4.91900 2.97324 21.92986 0.044646 0.062655 0.011858 1.74581 5.43844 20.78058 -0.025820 -0.003732 -0.015526 1.99038 2.77953 22.07159 0.019797 0.011283 0.005337 5.35104 0.48815 20.78058 -0.025820 -0.003732 -0.015526 5.59562 7.72983 22.07159 0.019797 0.011283 0.005337 3.44514 5.06797 23.14124 -0.005336 0.034315 -0.032828 3.25698 3.25820 19.43017 0.060579 -0.009434 -0.041844 7.05038 0.11768 23.14124 -0.005336 0.034315 -0.032828 6.86221 8.20850 19.43017 0.060579 -0.009434 -0.041844 0.95334 1.34605 17.15855 -0.016465 0.049002 0.039855 5.70406 8.33880 13.43711 0.015486 0.037776 0.042842 4.55858 6.29634 17.15855 -0.016465 0.049002 0.039855 2.09883 3.38851 13.43711 0.015486 0.037776 0.042842 1.90863 0.15234 16.85369 -0.017820 0.009421 0.010600 4.70838 9.54502 14.01361 -0.008233 0.006608 -0.008631 5.51387 5.10264 16.85369 -0.017820 0.009421 0.010600 1.10314 4.59473 14.01361 -0.008233 0.006608 -0.008631 1.29592 4.44726 16.43665 -0.017999 0.021545 0.004670 5.73033 5.18724 13.85671 0.014933 0.011748 0.007654 4.90115 9.39755 16.43665 -0.017999 0.021545 0.004670 2.12509 0.23695 13.85671 0.014933 0.011748 0.007654 1.50370 5.96445 16.59869 0.014728 0.006845 0.043199 4.98191 3.90774 13.18480 0.000538 0.006083 -0.008901 5.10893 1.01416 16.59869 0.014728 0.006845 0.043199 1.37667 8.85804 13.18480 0.000538 0.006083 -0.008901 1.46230 7.84536 15.55036 -0.011708 -0.010748 -0.005077 6.06423 2.03615 13.82487 -0.007278 0.002617 -0.003670 5.06753 2.89507 15.55036 -0.011708 -0.010748 -0.005077 2.45899 6.98645 13.82487 -0.007278 0.002617 -0.003670 0.17444 7.08682 15.18081 -0.015665 -0.018092 -0.022248 0.25102 2.43446 14.52414 -0.020100 -0.024252 0.003954 3.77968 2.13652 15.18081 -0.015665 -0.018092 -0.022248 3.85626 7.38475 14.52414 -0.020100 -0.024252 0.003954 1.03409 1.22739 19.78634 0.016217 -0.027070 0.030710 1.24538 6.97225 21.65916 -0.000521 -0.015450 -0.006471 4.63932 6.17768 19.78634 0.016217 -0.027070 0.030710 4.85062 2.02195 21.65916 -0.000521 -0.015450 -0.006471 2.04787 0.11093 20.36192 0.021371 -0.024042 0.001121 2.13101 8.21914 21.42650 -0.037630 -0.017355 -0.005065 5.65311 5.06123 20.36192 0.021371 -0.024042 0.001121 5.73624 3.26885 21.42650 -0.037630 -0.017355 -0.005065 0.94184 4.87243 20.55141 0.006771 -0.008075 -0.012396 1.10891 3.14836 22.25399 -0.016814 0.032818 -0.040404 4.54708 9.82273 20.55141 0.006771 -0.008075 -0.012396 4.71414 8.09865 22.25399 -0.016814 0.032818 -0.040404 1.90123 6.04059 19.97252 -0.001133 -0.011324 0.034769 1.78072 1.94919 21.54902 0.007162 -0.007041 0.015585 5.50647 1.09030 19.97252 -0.001133 -0.011324 0.034769 5.38595 6.89948 21.54902 0.007162 -0.007041 0.015585 2.68878 5.53942 23.52993 -0.000652 0.005133 0.002786 2.43560 3.10958 18.90444 -0.029038 -0.011392 -0.015857 6.29401 0.58913 23.52993 -0.000652 0.005133 0.002786 6.04083 8.05988 18.90444 -0.029038 -0.011392 -0.015857 0.13882 9.36152 23.79403 0.007555 -0.017798 0.028924 0.44212 7.88009 18.93243 -0.006858 0.015669 0.011409 3.74406 4.41123 23.79403 0.007555 -0.017798 0.028924 4.04735 2.92980 18.93243 -0.006858 0.015669 0.011409 ----------------------------------------------------------------------------------- total drift: 0.000110 -0.000683 0.001601 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6233853081 eV energy without entropy= -504.6146854239 energy(sigma->0) = -504.61903537 d Force = 0.9806683E-03[ 0.616E-04, 0.190E-02] d Energy = 0.1031641E-02-0.510E-04 d Force = 0.8544752E+01[ 0.860E+01, 0.849E+01] d Ewald = 0.8544766E+01-0.138E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3452733E-02 (-0.2269538E+00) number of electron 320.0000008 magnetization augmentation part 24.2890149 magnetization free energy = -0.499345247513E+03 energy without entropy= -0.499336938859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4231902E-02 (-0.4635215E-02) number of electron 320.0000008 magnetization augmentation part 24.2882911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 0.8978 free energy = -0.499349479415E+03 energy without entropy= -0.499340508282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1923604E-03 (-0.8279131E-04) number of electron 320.0000008 magnetization augmentation part 24.2919181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 1.0580 1.3671 free energy = -0.499349287055E+03 energy without entropy= -0.499341683208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3076903E-03 (-0.7574070E-04) number of electron 320.0000008 magnetization augmentation part 24.2800963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 2.0138 0.9817 0.3092 free energy = -0.499349594745E+03 energy without entropy= -0.499337574826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3639176E-03 (-0.4195047E-04) number of electron 320.0000008 magnetization augmentation part 24.2913758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 2.3426 0.9880 0.9880 0.2720 free energy = -0.499349230827E+03 energy without entropy= -0.499341401802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1061339E-04 (-0.1119596E-04) number of electron 320.0000008 magnetization augmentation part 24.2898163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 2.4129 1.0631 1.0631 0.8037 0.2727 free energy = -0.499349220214E+03 energy without entropy= -0.499340771080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1057379E-06 (-0.2252662E-05) number of electron 320.0000008 magnetization augmentation part 24.2898163 magnetization free energy = -0.499349220320E+03 energy without entropy= -0.499340777940E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of 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----------------------------------------------------------------------------------- 7.02738 9.79822 15.13105 -0.004359 0.000453 -0.013465 3.42215 4.84793 15.13105 -0.004359 0.000453 -0.013465 6.94969 9.12678 21.18828 0.016595 -0.026544 0.052655 3.34446 4.17648 21.18828 0.016595 -0.026544 0.052655 3.19163 8.17265 18.92451 -0.002393 -0.028042 -0.031677 3.82687 1.58240 12.61658 0.003274 0.033806 -0.001417 6.79686 3.22235 18.92451 -0.002393 -0.028042 -0.031677 0.22163 6.53270 12.61658 0.003274 0.033806 -0.001417 0.83819 2.42619 18.73131 -0.001154 -0.009798 0.018715 6.34899 7.50332 12.35458 0.003391 -0.011389 0.003660 4.44343 7.37649 18.73131 -0.001154 -0.009798 0.018715 2.74376 2.55302 12.35458 0.003391 -0.011389 0.003660 3.28016 8.81294 20.34028 0.012000 -0.002529 0.059045 3.87212 0.46119 11.71249 -0.000798 -0.016397 -0.011888 6.88539 3.86265 20.34028 0.012000 -0.002529 0.059045 0.26688 5.41148 11.71249 -0.000798 -0.016397 -0.011888 3.05459 9.23140 17.95362 0.008794 0.046838 -0.012502 3.60305 1.01920 14.07280 -0.009200 -0.014542 -0.003042 6.65983 4.28110 17.95362 0.008794 0.046838 -0.012502 -0.00218 5.96949 14.07280 -0.009200 -0.014542 -0.003042 2.04108 7.23577 18.94783 -0.024490 -0.022682 0.003632 5.14723 2.32177 12.69214 -0.015353 -0.006527 0.003916 5.64631 2.28547 18.94783 -0.024490 -0.022682 0.003632 1.54199 7.27207 12.69214 -0.015353 -0.006527 0.003916 1.21127 0.71588 16.46269 -0.006054 -0.000393 -0.014274 5.39221 8.86191 14.27576 0.001998 -0.049251 -0.044970 4.81650 5.66618 16.46269 -0.006054 -0.000393 -0.014274 1.78697 3.91162 14.27576 0.001998 -0.049251 -0.044970 1.95004 5.10510 16.73937 0.013819 0.000856 -0.030427 4.86438 4.69096 13.79550 -0.006430 -0.001216 -0.000429 5.55528 0.15481 16.73937 0.013819 0.000856 -0.030427 1.25914 9.64125 13.79550 -0.006430 -0.001216 -0.000429 0.52690 7.77845 15.86311 0.004311 0.013551 0.020288 6.63647 1.92928 14.69493 0.027496 -0.005267 -0.017542 4.13214 2.82816 15.86311 0.004311 0.013551 0.020288 3.03124 6.87958 14.69493 0.027496 -0.005267 -0.017542 1.22549 0.63169 20.58915 -0.026173 0.009451 -0.044634 1.31518 7.92242 21.93036 0.021042 0.019262 0.010179 4.83073 5.58198 20.58915 -0.026173 0.009451 -0.044634 4.92041 2.97213 21.93036 0.021042 0.019262 0.010179 1.74800 5.43927 20.78243 -0.027086 0.000050 -0.029489 1.98922 2.78162 22.07299 0.001686 0.024928 0.007917 5.35323 0.48897 20.78243 -0.027086 0.000050 -0.029489 5.59446 7.73191 22.07299 0.001686 0.024928 0.007917 3.44754 5.06757 23.14080 -0.002304 0.012800 0.004952 3.25757 3.26015 19.42898 0.018551 0.005161 -0.021067 7.05277 0.11728 23.14080 -0.002304 0.012800 0.004952 6.86281 8.21044 19.42898 0.018551 0.005161 -0.021067 0.95158 1.34644 17.15914 -0.002016 0.012827 -0.000438 5.70449 8.33777 13.43516 0.016986 0.029672 0.035263 4.55682 6.29674 17.15914 -0.002016 0.012827 -0.000438 2.09925 3.38748 13.43516 0.016986 0.029672 0.035263 1.90655 0.15158 16.85495 -0.008036 -0.000238 0.016085 4.70867 9.54299 14.01179 -0.001897 -0.001524 -0.004861 5.51179 5.10187 16.85495 -0.008036 -0.000238 0.016085 1.10343 4.59269 14.01179 -0.001897 -0.001524 -0.004861 1.29100 4.45013 16.43770 -0.013359 0.026650 0.007276 5.72990 5.18531 13.85802 0.012018 0.013012 0.010000 4.89624 9.40043 16.43770 -0.013359 0.026650 0.007276 2.12467 0.23501 13.85802 0.012018 0.013012 0.010000 1.49969 5.96789 16.59305 0.010993 0.014601 0.043884 4.98165 3.90570 13.18681 -0.000698 -0.002332 -0.015359 5.10492 1.01760 16.59305 0.010993 0.014601 0.043884 1.37642 8.85600 13.18681 -0.000698 -0.002332 -0.015359 1.46101 7.84699 15.54918 -0.002984 -0.009609 -0.006779 6.06487 2.03581 13.82377 -0.001779 0.002651 0.007693 5.06625 2.89669 15.54918 -0.002984 -0.009609 -0.006779 2.45963 6.98610 13.82377 -0.001779 0.002651 0.007693 0.17408 7.08602 15.18074 -0.012898 -0.014864 -0.018737 0.25253 2.43378 14.52224 -0.007745 -0.017209 0.001951 3.77931 2.13573 15.18074 -0.012898 -0.014864 -0.018737 3.85777 7.38407 14.52224 -0.007745 -0.017209 0.001951 1.03581 1.22681 19.78642 0.017341 -0.029514 0.036563 1.24730 6.97051 21.65759 0.003959 0.023408 0.005316 4.64104 6.17710 19.78642 0.017341 -0.029514 0.036563 4.85253 2.02022 21.65759 0.003959 0.023408 0.005316 2.05046 0.11128 20.36323 -0.008057 -0.008257 0.010135 2.13235 8.21867 21.42855 -0.025791 -0.011352 -0.013260 5.65569 5.06158 20.36323 -0.008057 -0.008257 0.010135 5.73759 3.26838 21.42855 -0.025791 -0.011352 -0.013260 0.94419 4.87290 20.55291 0.007478 -0.003369 -0.012972 1.10624 3.15349 22.24409 -0.000597 0.027826 -0.042482 4.54942 9.82319 20.55291 0.007478 -0.003369 -0.012972 4.71147 8.10378 22.24409 -0.000597 0.027826 -0.042482 1.90417 6.04091 19.97343 -0.006142 -0.014176 0.042494 1.78153 1.95047 21.55155 0.009178 -0.016999 0.010092 5.50941 1.09062 19.97343 -0.006142 -0.014176 0.042494 5.38677 6.90076 21.55155 0.009178 -0.016999 0.010092 2.69009 5.54048 23.52601 0.004415 0.005292 -0.001910 2.43501 3.11017 18.90474 -0.014294 -0.010467 -0.009940 6.29533 0.59019 23.52601 0.004415 0.005292 -0.001910 6.04025 8.06047 18.90474 -0.014294 -0.010467 -0.009940 0.13598 9.36029 23.79632 -0.001672 0.006563 -0.001086 0.44163 7.88169 18.93157 0.018433 0.004829 -0.007062 3.74121 4.41000 23.79632 -0.001672 0.006563 -0.001086 4.04686 2.93140 18.93157 0.018433 0.004829 -0.007062 ----------------------------------------------------------------------------------- total drift: 0.000301 -0.002078 0.005042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6253904794 eV energy without entropy= -504.6169480994 energy(sigma->0) = -504.62116929 d Force = 0.1971625E-02[ 0.152E-02, 0.242E-02] d Energy = 0.2005171E-02-0.335E-04 d Force = 0.8993322E+01[ 0.902E+01, 0.896E+01] d Ewald = 0.8993350E+01-0.278E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002005 1 .order -0.001972 -0.002423 -0.001520 (g-gl).g = 0.856E-02 g.g = 0.861E-02 gl.gl = 0.698E-02 g(Force) = 0.861E-02 g(Stress)= 0.000E+00 ortho = 0.132E-03 gamma = 1.22609 trial = 0.27634 opt step = 0.74123 (harmonic = 0.74123) maximal distance =0.01376850 next E = -504.626635 (d E = -0.00325) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1233802E-01 (-0.6415936E+00) number of electron 320.0000013 magnetization augmentation part 24.2841569 magnetization free energy = -0.499336882191E+03 energy without entropy= -0.499329142052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1191150E-01 (-0.1305805E-01) number of electron 320.0000013 magnetization augmentation part 24.2825578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8937 0.8937 free energy = -0.499348793692E+03 energy without entropy= -0.499339604772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5272500E-03 (-0.2392986E-03) number of electron 320.0000013 magnetization augmentation part 24.2894301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 1.1490 1.1490 free energy = -0.499348266442E+03 energy without entropy= -0.499341836838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7838777E-03 (-0.2056992E-03) number of electron 320.0000013 magnetization augmentation part 24.2686088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0972 2.0013 0.9853 0.3050 free energy = -0.499349050319E+03 energy without entropy= -0.499335101999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.9650591E-03 (-0.1266495E-03) number of electron 320.0000013 magnetization augmentation part 24.2885155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 2.3451 0.9918 0.9918 0.2676 free energy = -0.499348085260E+03 energy without entropy= -0.499341373556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5529648E-04 (-0.3241929E-04) number of electron 320.0000013 magnetization augmentation part 24.2854201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 2.4154 1.0698 1.0698 0.8052 0.2685 free energy = -0.499348029964E+03 energy without entropy= -0.499340052324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1053231E-05 (-0.7191576E-05) number of electron 320.0000013 magnetization augmentation part 24.2854201 magnetization free energy = -0.499348028911E+03 energy without entropy= -0.499339934136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5580 2 -41.5580 3 -44.5799 4 -44.5799 5 -99.9173 6 -95.9701 7 -99.9173 8 -95.9696 9 -79.7228 10 -75.6432 11 -79.7228 12 -75.6445 13 -79.9489 14 -75.2532 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0.003 -0.007 0.044 -0.008 0.023 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.007 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289212 Edisp (eV): -5.27861 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 78936.49520 79191.73504-85731.88489 -340.95548 480.63392 169.95847 Hartree 83720.91025 84011.58119-78058.93684 -145.62103 226.89881 125.09080 E(xc) -1470.21578 -1470.15548 -1473.32887 -0.94974 1.35183 0.32174 Local ************************159433.99820 441.29142 -649.16471 -293.58087 n-local -843.68507 -836.67794 -853.89911 -2.81406 1.65276 0.74003 augment 206.35378 210.10571 219.47796 2.91045 -3.85584 0.02688 Kinetic 6057.50334 6097.17920 6255.01854 46.27998 -57.07851 -2.66076 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72200 -6.66158 -5.85277 0.03380 0.11223 -0.05506 ------------------------------------------------------------------------------------- Total 2.76446 -2.13338 -2.66914 0.17534 0.55049 -0.15877 in kB 2.38629 -1.84154 -2.30401 0.15136 0.47519 -0.13705 external pressure = -0.59 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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0.135E-04 -.103E-02 0.377E+02 0.627E+01 -.693E+01 -.443E+02 -.745E+01 0.277E+01 0.661E+01 0.116E+01 0.412E+01 0.130E-03 0.112E-03 0.158E-02 -.269E+02 0.523E+02 -.241E+03 0.295E+02 -.579E+02 0.247E+03 -.266E+01 0.572E+01 -.551E+01 0.381E-03 -.674E-05 -.163E-02 -.326E+02 0.213E+02 -.835E+01 0.389E+02 -.239E+02 0.437E+01 -.631E+01 0.260E+01 0.392E+01 0.212E-03 0.270E-03 0.180E-02 -.269E+02 0.523E+02 -.241E+03 0.295E+02 -.579E+02 0.247E+03 -.266E+01 0.572E+01 -.551E+01 0.381E-03 -.405E-05 -.163E-02 -.326E+02 0.213E+02 -.835E+01 0.389E+02 -.239E+02 0.437E+01 -.631E+01 0.260E+01 0.392E+01 0.210E-03 0.306E-03 0.188E-02 ----------------------------------------------------------------------------------------------- 0.182E+02 0.491E+02 0.118E+03 0.103E-11 -.917E-12 0.431E-11 -.182E+02 -.490E+02 -.118E+03 0.283E-01 -.192E-01 0.381E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.02366 9.79817 15.12998 -0.004936 0.004481 0.002204 3.41843 4.84788 15.12998 -0.004936 0.004481 0.002204 6.95205 9.12717 21.18969 0.032883 -0.042170 0.042628 3.34682 4.17687 21.18969 0.032883 -0.042170 0.042628 3.19402 8.17428 18.92793 -0.050543 -0.014939 -0.075357 3.82575 1.57881 12.61687 0.034966 0.027370 0.000180 6.79925 3.22399 18.92793 -0.050543 -0.014939 -0.075357 0.22051 6.52911 12.61687 0.034966 0.027370 0.000180 0.84042 2.42811 18.73075 -0.019024 -0.003688 0.036775 6.34720 7.49688 12.35155 -0.014413 0.008692 0.000427 4.44566 7.37841 18.73075 -0.019024 -0.003688 0.036775 2.74196 2.54658 12.35155 -0.014413 0.008692 0.000427 3.28428 8.81474 20.34468 0.020109 -0.018557 0.034628 3.87384 0.45532 11.71585 -0.000871 -0.021815 -0.013230 6.88951 3.86444 20.34468 0.020109 -0.018557 0.034628 0.26861 5.40562 11.71585 -0.000871 -0.021815 -0.013230 3.05424 9.23405 17.95742 0.018281 0.021998 0.024422 3.60233 1.01885 14.07412 -0.016726 -0.025963 0.006049 6.65947 4.28376 17.95742 0.018281 0.021998 0.024422 -0.00290 5.96914 14.07412 -0.016726 -0.025963 0.006049 2.04182 7.23795 18.95167 0.029828 -0.008070 0.019249 5.14544 2.31998 12.69230 -0.014543 -0.005386 0.003705 5.64706 2.28766 18.95167 0.029828 -0.008070 0.019249 1.54021 7.27028 12.69230 -0.014543 -0.005386 0.003705 1.20670 0.71204 16.46449 -0.046250 0.076689 0.044854 5.39291 8.85824 14.27265 -0.016946 -0.018140 -0.039104 4.81194 5.66233 16.46449 -0.046250 0.076689 0.044854 1.78768 3.90795 14.27265 -0.016946 -0.018140 -0.039104 1.94284 5.11160 16.73558 0.016767 -0.021724 -0.041477 4.86413 4.68645 13.79988 0.007151 0.011995 -0.001910 5.54807 0.16131 16.73558 0.016767 -0.021724 -0.041477 1.25890 9.63674 13.79988 0.007151 0.011995 -0.001910 0.52681 7.77600 15.86485 -0.014590 0.003946 0.014839 6.63912 1.92956 14.69329 -0.011798 -0.019501 -0.040285 4.13204 2.82571 15.86485 -0.014590 0.003946 0.014839 3.03388 6.87985 14.69329 -0.011798 -0.019501 -0.040285 1.22747 0.63201 20.59027 0.023796 -0.013673 -0.065926 1.31755 7.92054 21.93119 -0.018135 -0.052246 0.007333 4.83271 5.58231 20.59027 0.023796 -0.013673 -0.065926 4.92279 2.97025 21.93119 -0.018135 -0.052246 0.007333 1.75168 5.44066 20.78553 -0.029435 0.006151 -0.053166 1.98727 2.78512 22.07534 -0.041537 0.053880 0.013684 5.35692 0.49037 20.78553 -0.029435 0.006151 -0.053166 5.59250 7.73541 22.07534 -0.041537 0.053880 0.013684 3.45157 5.06690 23.14007 0.001173 -0.024147 0.071675 3.25858 3.26342 19.42697 -0.052162 0.029860 0.013788 7.05681 0.11660 23.14007 0.001173 -0.024147 0.071675 6.86381 8.21371 19.42697 -0.052162 0.029860 0.013788 0.94862 1.34710 17.16013 0.021743 -0.048156 -0.067391 5.70520 8.33605 13.43187 0.019489 0.015910 0.022517 4.55385 6.29740 17.16013 0.021743 -0.048156 -0.067391 2.09997 3.38575 13.43187 0.019489 0.015910 0.022517 1.90305 0.15029 16.85706 0.008196 -0.016352 0.025306 4.70915 9.53956 14.00872 0.008657 -0.015181 0.001408 5.50829 5.10059 16.85706 0.008196 -0.016352 0.025306 1.10392 4.58927 14.00872 0.008657 -0.015181 0.001408 1.28273 4.45498 16.43946 -0.005120 0.035944 0.011863 5.72920 5.18205 13.86023 0.006993 0.014954 0.014067 4.88796 9.40527 16.43946 -0.005120 0.035944 0.011863 2.12396 0.23175 13.86023 0.006993 0.014954 0.014067 1.49294 5.97367 16.58357 0.004698 0.027288 0.045312 4.98123 3.90228 13.19021 -0.002796 -0.016596 -0.026224 5.09818 1.02338 16.58357 0.004698 0.027288 0.045312 1.37599 8.85257 13.19021 -0.002796 -0.016596 -0.026224 1.45886 7.84972 15.54721 0.010221 -0.007608 -0.009190 6.06594 2.03523 13.82194 0.007323 0.002698 0.026594 5.06409 2.89942 15.54721 0.010221 -0.007608 -0.009190 2.46071 6.98553 13.82194 0.007323 0.002698 0.026594 0.17346 7.08468 15.18064 -0.008556 -0.009671 -0.013091 0.25508 2.43263 14.51906 0.012946 -0.005550 -0.001385 3.77870 2.13439 15.18064 -0.008556 -0.009671 -0.013091 3.86031 7.38293 14.51906 0.012946 -0.005550 -0.001385 1.03871 1.22584 19.78655 0.019274 -0.033834 0.046567 1.25052 6.96759 21.65494 0.011337 0.087605 0.025309 4.64394 6.17613 19.78655 0.019274 -0.033834 0.046567 4.85576 2.01730 21.65494 0.011337 0.087605 0.025309 2.05480 0.11187 20.36544 -0.057126 0.017915 0.025073 2.13461 8.21789 21.43200 -0.005872 -0.001338 -0.026824 5.66004 5.06217 20.36544 -0.057126 0.017915 0.025073 5.73984 3.26759 21.43200 -0.005872 -0.001338 -0.026824 0.94812 4.87368 20.55542 0.009094 0.004977 -0.013873 1.10174 3.16212 22.22743 0.039776 0.012897 -0.047159 4.55336 9.82398 20.55542 0.009094 0.004977 -0.013873 4.70697 8.11242 22.22743 0.039776 0.012897 -0.047159 1.90913 6.04144 19.97494 -0.014596 -0.018931 0.055649 1.78290 1.95262 21.55580 0.012188 -0.033579 0.001483 5.51436 1.09115 19.97494 -0.014596 -0.018931 0.055649 5.38814 6.90292 21.55580 0.012188 -0.033579 0.001483 2.69231 5.54227 23.51942 0.014057 0.004702 -0.010076 2.43403 3.11117 18.90525 0.010710 -0.008864 0.000022 6.29754 0.59197 23.51942 0.014057 0.004702 -0.010076 6.03926 8.06146 18.90525 0.010710 -0.008864 0.000022 0.13119 9.35823 23.80019 -0.016961 0.049405 -0.053714 0.44080 7.88438 18.93013 0.061282 -0.013678 -0.038228 3.73643 4.40793 23.80019 -0.016961 0.049405 -0.053714 4.04604 2.93409 18.93013 0.061282 -0.013678 -0.038228 ----------------------------------------------------------------------------------- total drift: 0.000659 0.002091 0.006538 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6266347858 eV energy without entropy= -504.6185400110 energy(sigma->0) = -504.62258740 d Force = 0.1197432E-02[-0.162E-03, 0.256E-02] d Energy = 0.1244306E-02-0.469E-04 d Force = 0.1526320E+02[ 0.153E+02, 0.152E+02] d Ewald = 0.1526335E+02-0.153E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3103247E-02 (-0.1976522E+00) number of electron 320.0000015 magnetization augmentation part 24.2845262 magnetization free energy = -0.499344926717E+03 energy without entropy= -0.499337141903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3702390E-02 (-0.3993344E-02) number of electron 320.0000015 magnetization augmentation part 24.2839037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 0.9261 free energy = -0.499348629107E+03 energy without entropy= -0.499340336757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1899389E-03 (-0.6817219E-04) number of electron 320.0000015 magnetization augmentation part 24.2861972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 0.9440 1.8441 free energy = -0.499348439168E+03 energy without entropy= -0.499341042241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1861254E-03 (-0.8080209E-04) number of electron 320.0000015 magnetization augmentation part 24.2776519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 2.2281 0.9245 0.3322 free energy = -0.499348625293E+03 energy without entropy= -0.499337955106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2148603E-03 (-0.3562990E-04) number of electron 320.0000015 magnetization augmentation part 24.2859386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 2.3326 0.9375 0.9375 0.2909 free energy = -0.499348410433E+03 energy without entropy= -0.499340891894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8777632E-05 (-0.8382809E-05) number of electron 320.0000015 magnetization augmentation part 24.2859386 magnetization free energy = -0.499348401656E+03 energy without entropy= -0.499340421953E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5603 2 -41.5603 3 -44.5857 4 -44.5857 5 -99.9225 6 -95.9671 7 -99.9225 8 -95.9679 9 -79.7267 10 -75.6420 11 -79.7267 12 -75.6400 13 -79.9493 14 -75.2462 15 -79.9493 16 -75.2487 17 -79.2427 18 -76.1228 19 -79.2427 20 -76.1228 21 -79.5897 22 -75.8945 23 -79.5897 24 -75.8962 25 -78.3939 26 -77.0384 27 -78.3939 28 -77.0383 29 -78.4902 30 -76.5709 31 -78.4902 32 -76.5711 33 -77.5103 34 -77.2865 35 -77.5103 36 -77.2865 37 -80.6537 38 -80.6360 39 -80.6537 40 -80.6360 41 -80.5393 42 -80.8282 43 -80.5393 44 -80.8282 45 -81.7354 46 -79.8638 47 -81.7354 48 -79.8638 49 -42.3100 50 -39.4529 51 -42.3100 52 -39.4527 53 -42.1525 54 -40.2934 55 -42.1525 56 -40.2934 57 -42.3202 58 -39.8247 59 -42.3202 60 -39.8247 61 -42.0561 62 -39.7004 63 -42.0561 64 -39.7007 65 -41.2736 66 -39.5969 67 -41.2736 68 -39.5971 69 -40.0783 70 -41.0292 71 -40.0782 72 -41.0293 73 -43.4915 74 -44.1043 75 -43.4915 76 -44.1043 77 -43.8933 78 -43.9162 79 -43.8933 80 -43.9162 81 -43.6262 82 -44.8871 83 -43.6262 84 -44.8871 85 -43.3647 86 -43.8949 87 -43.3647 88 -43.8949 89 -45.6124 90 -43.2237 91 -45.6124 92 -43.2237 93 -45.4921 94 -43.1694 95 -45.4921 96 -43.1694 E-fermi : -1.7883 XC(G=0): -4.3041 alpha+bet : -3.1374 Fermi energy: -1.7882879413 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289234 Edisp (eV): -5.27999 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 78928.75781 79185.34990-85726.84983 -341.81807 476.92198 172.84663 Hartree 83711.33560 84002.93796-78050.69058 -146.55915 225.47598 126.50398 E(xc) -1470.21075 -1470.14388 -1473.33597 -0.94732 1.34221 0.33175 Local ************************159420.30673 443.25372 -644.65754 -297.54793 n-local -843.64274 -836.66803 -853.99897 -2.83118 1.61049 0.75452 augment 206.34306 210.07463 219.49251 2.90219 -3.82204 0.00270 Kinetic 6057.29987 6096.81406 6255.44337 46.15720 -56.51627 -3.04719 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72030 -6.65938 -5.84949 0.03353 0.10925 -0.05125 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0.151E-03 -.265E+02 0.524E+02 -.241E+03 0.291E+02 -.580E+02 0.247E+03 -.262E+01 0.573E+01 -.553E+01 0.280E-03 0.160E-03 -.160E-02 -.325E+02 0.213E+02 -.827E+01 0.389E+02 -.239E+02 0.430E+01 -.630E+01 0.260E+01 0.391E+01 0.106E-03 0.157E-03 0.105E-03 -.265E+02 0.524E+02 -.241E+03 0.291E+02 -.580E+02 0.247E+03 -.262E+01 0.573E+01 -.553E+01 0.280E-03 0.156E-03 -.160E-02 -.325E+02 0.213E+02 -.827E+01 0.389E+02 -.239E+02 0.430E+01 -.630E+01 0.260E+01 0.391E+01 0.107E-03 0.102E-03 -.817E-05 ----------------------------------------------------------------------------------------------- 0.180E+02 0.487E+02 0.119E+03 0.377E-12 -.746E-13 0.186E-11 -.180E+02 -.487E+02 -.119E+03 0.346E-02 -.127E-01 0.554E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.02161 9.79818 15.12942 -0.005109 0.005619 0.008779 3.41637 4.84789 15.12942 -0.005109 0.005619 0.008779 6.95360 9.12702 21.19080 0.035908 -0.046601 0.034903 3.34837 4.17673 21.19080 0.035908 -0.046601 0.034903 3.19489 8.17505 18.92914 -0.038315 -0.007870 -0.049605 3.82544 1.57710 12.61703 0.026629 0.001773 -0.011172 6.80012 3.22475 18.92914 -0.038315 -0.007870 -0.049605 0.22020 6.52740 12.61703 0.026629 0.001773 -0.011172 0.84147 2.42912 18.73076 -0.034049 0.003059 0.038503 6.34610 7.49346 12.34991 -0.013945 0.013181 -0.000212 4.44671 7.37942 18.73076 -0.034049 0.003059 0.038503 2.74087 2.54316 12.34991 -0.013945 0.013181 -0.000212 3.28668 8.81555 20.34735 0.015276 -0.031817 0.006913 3.87477 0.45196 11.71755 0.000606 -0.010667 -0.004608 6.89191 3.86526 20.34735 0.015276 -0.031817 0.006913 0.26954 5.40225 11.71755 0.000606 -0.010667 -0.004608 3.05420 9.23568 17.95968 0.016651 0.020382 0.026971 3.60180 1.01844 14.07489 -0.017385 -0.026801 0.010575 6.65943 4.28538 17.95968 0.016651 0.020382 0.026971 -0.00343 5.96873 14.07489 -0.017385 -0.026801 0.010575 2.04248 7.23907 18.95391 0.038684 -0.004033 0.018704 5.14435 2.31896 12.69241 -0.005454 0.001822 0.003223 5.64772 2.28877 18.95391 0.038684 -0.004033 0.018704 1.53912 7.26926 12.69241 -0.005454 0.001822 0.003223 1.20384 0.71060 16.46585 -0.025501 0.050744 0.038526 5.39315 8.85610 14.27064 -0.023225 0.000633 -0.018623 4.80907 5.66090 16.46585 -0.025501 0.050744 0.038526 1.78792 3.90581 14.27064 -0.023225 0.000633 -0.018623 1.93907 5.11494 16.73318 0.020063 -0.011463 -0.044229 4.86406 4.68411 13.80223 0.013187 0.009362 -0.007474 5.54431 0.16465 16.73318 0.020063 -0.011463 -0.044229 1.25883 9.63440 13.80223 0.013187 0.009362 -0.007474 0.52663 7.77471 15.86593 -0.014389 -0.003387 0.005260 6.64045 1.92954 14.69207 -0.020767 -0.023248 -0.042937 4.13187 2.82441 15.86593 -0.014389 -0.003387 0.005260 3.03521 6.87984 14.69207 -0.020767 -0.023248 -0.042937 1.22875 0.63208 20.59032 0.028144 -0.025511 -0.042788 1.31869 7.91909 21.93171 -0.026654 -0.042342 0.011955 4.83398 5.58237 20.59032 0.028144 -0.025511 -0.042788 4.92393 2.96879 21.93171 -0.026654 -0.042342 0.011955 1.75343 5.44147 20.78676 -0.017927 0.001829 -0.041121 1.98586 2.78747 22.07673 -0.037963 0.036558 0.000522 5.35867 0.49118 20.78676 -0.017927 0.001829 -0.041121 5.59110 7.73777 22.07673 -0.037963 0.036558 0.000522 3.45377 5.06632 23.14028 -0.003598 -0.012697 0.061597 3.25868 3.26544 19.42600 -0.038251 0.028766 0.015621 7.05900 0.11603 23.14028 -0.003598 -0.012697 0.061597 6.86392 8.21574 19.42600 -0.038251 0.028766 0.015621 0.94720 1.34706 17.16010 0.016041 -0.035464 -0.053121 5.70575 8.33525 13.43028 0.021800 0.003191 0.004173 4.55243 6.29735 17.16010 0.016041 -0.035464 -0.053121 2.10052 3.38495 13.43028 0.021800 0.003191 0.004173 1.90123 0.14946 16.85841 -0.006891 -0.004633 0.017147 4.70949 9.53758 14.00707 0.008293 -0.017604 0.000417 5.50646 5.09975 16.85841 -0.006891 -0.004633 0.017147 1.10425 4.58729 14.00707 0.008293 -0.017604 0.000417 1.27820 4.45790 16.44052 -0.009683 0.031310 0.009576 5.72887 5.18041 13.86154 0.005680 0.016007 0.014782 4.88344 9.40820 16.44052 -0.009683 0.031310 0.009576 2.12364 0.23012 13.86154 0.005680 0.016007 0.014782 1.48933 5.97704 16.57881 0.007957 0.021427 0.047108 4.98097 3.90028 13.19183 -0.004316 -0.013835 -0.024724 5.09456 1.02674 16.57881 0.007957 0.021427 0.047108 1.37574 8.85057 13.19183 -0.004316 -0.013835 -0.024724 1.45777 7.85113 15.54605 0.006848 -0.006676 -0.007175 6.06659 2.03494 13.82116 0.009814 0.003388 0.029293 5.06301 2.90084 15.54605 0.006848 -0.006676 -0.007175 2.46136 6.98524 13.82116 0.009814 0.003388 0.029293 0.17306 7.08388 15.18047 -0.005950 -0.005748 -0.008208 0.25656 2.43196 14.51732 0.017205 -0.002867 -0.003290 3.77830 2.13358 15.18047 -0.005950 -0.005748 -0.008208 3.86180 7.38226 14.51732 0.017205 -0.002867 -0.003290 1.04044 1.22503 19.78701 0.015669 -0.021604 0.029914 1.25237 6.96675 21.65373 0.009938 0.077815 0.024891 4.64567 6.17532 19.78701 0.015669 -0.021604 0.029914 4.85760 2.01645 21.65373 0.009938 0.077815 0.024891 2.05668 0.11234 20.36684 -0.055321 0.015985 0.023774 2.13578 8.21745 21.43365 0.000353 0.002610 -0.030662 5.66191 5.06264 20.36684 -0.055321 0.015985 0.023774 5.74102 3.26716 21.43365 0.000353 0.002610 -0.030662 0.95034 4.87415 20.55666 -0.001201 0.001910 -0.019203 1.09964 3.16691 22.21800 0.031237 0.016583 -0.045506 4.55557 9.82444 20.55666 -0.001201 0.001910 -0.019203 4.70487 8.11721 22.21800 0.031237 0.016583 -0.045506 1.91169 6.04157 19.97624 -0.017329 -0.013660 0.046676 1.78375 1.95350 21.55811 0.016451 -0.022555 0.008214 5.51692 1.09128 19.97624 -0.017329 -0.013660 0.046676 5.38898 6.90380 21.55811 0.016451 -0.022555 0.008214 2.69363 5.54327 23.51576 0.012239 0.007881 -0.008530 2.43358 3.11163 18.90553 0.011402 -0.008923 -0.000828 6.29886 0.59298 23.51576 0.012239 0.007881 -0.008530 6.03882 8.06193 18.90553 0.011402 -0.008923 -0.000828 0.12846 9.35752 23.80183 -0.011174 0.037098 -0.042951 0.44087 7.88573 18.92902 0.048320 -0.008929 -0.031051 3.73369 4.40723 23.80183 -0.011174 0.037098 -0.042951 4.04611 2.93543 18.92902 0.048320 -0.008929 -0.031051 ----------------------------------------------------------------------------------- total drift: 0.001581 -0.003919 0.011670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6283952242 eV energy without entropy= -504.6204155213 energy(sigma->0) = -504.62440537 d Force = 0.1758342E-02[ 0.154E-02, 0.198E-02] d Energy = 0.1760438E-02-0.210E-05 d Force = 0.9087391E+01[ 0.911E+01, 0.906E+01] d Ewald = 0.9087403E+01-0.117E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001760 1 .order -0.001758 -0.001976 -0.001541 (g-gl).g = 0.124E-01 g.g = 0.118E-01 gl.gl = 0.861E-02 g(Force) = 0.118E-01 g(Stress)= 0.000E+00 ortho =-0.349E-03 gamma = 1.44161 trial = 0.17478 opt step = 0.69914 (harmonic = 0.79497) maximal distance =0.01915679 next E = -504.631127 (d E = -0.00449) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3215905E-01 (-0.1776359E+01) number of electron 320.0000020 magnetization augmentation part 24.2820904 magnetization free energy = -0.499316251384E+03 energy without entropy= -0.499309488535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3286313E-01 (-0.3563352E-01) number of electron 320.0000020 magnetization augmentation part 24.2829167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 0.9152 free energy = -0.499349114509E+03 energy without entropy= -0.499341039681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1826144E-02 (-0.5778350E-03) number of electron 320.0000020 magnetization augmentation part 24.2860390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 0.9559 1.9936 free energy = -0.499347288365E+03 energy without entropy= -0.499341007048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6551968E-03 (-0.6473010E-03) number of electron 320.0000020 magnetization augmentation part 24.2662848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 2.2062 0.9231 0.3891 free energy = -0.499347943562E+03 energy without entropy= -0.499334771481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.8679066E-03 (-0.2104832E-03) number of electron 320.0000020 magnetization augmentation part 24.2869704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 2.3208 0.9588 0.9588 0.2870 free energy = -0.499347075655E+03 energy without entropy= -0.499341573246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1633090E-03 (-0.5620905E-04) number of electron 320.0000020 magnetization augmentation part 24.2839525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1220 2.3967 1.0475 1.0475 0.8217 0.2967 free energy = -0.499346912346E+03 energy without entropy= -0.499340067319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2462737E-05 (-0.1309373E-04) number of electron 320.0000020 magnetization augmentation part 24.2837797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 2.4334 1.1774 1.1774 0.9052 0.9052 0.2943 free energy = -0.499346909883E+03 energy without entropy= -0.499339799664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4167414E-06 (-0.3266782E-05) number of electron 320.0000020 magnetization augmentation part 24.2837797 magnetization free energy = -0.499346909466E+03 energy without entropy= -0.499339577700E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5693 2 -41.5693 3 -44.6002 4 -44.6002 5 -99.9366 6 -95.9627 7 -99.9366 8 -95.9621 9 -79.7381 10 -75.6316 11 -79.7381 12 -75.6333 13 -79.9516 14 -75.2332 15 -79.9516 16 -75.2307 17 -79.2632 18 -76.1205 19 -79.2632 20 -76.1205 21 -79.6089 22 -75.8986 23 -79.6089 24 -75.8969 25 -78.3993 26 -77.0516 27 -78.3992 28 -77.0517 29 -78.4800 30 -76.5807 31 -78.4800 32 -76.5806 33 -77.5133 34 -77.2837 35 -77.5133 36 -77.2837 37 -80.6696 38 -80.6414 39 -80.6696 40 -80.6414 41 -80.5588 42 -80.8338 43 -80.5588 44 -80.8338 45 -81.7419 46 -79.8633 47 -81.7419 48 -79.8633 49 -42.3318 50 -39.4830 51 -42.3318 52 -39.4833 53 -42.1464 54 -40.3081 55 -42.1464 56 -40.3081 57 -42.3270 58 -39.8287 59 -42.3270 60 -39.8287 61 -42.0253 62 -39.7032 63 -42.0254 64 -39.7028 65 -41.2765 66 -39.6003 67 -41.2766 68 -39.6000 69 -40.0630 70 -41.0283 71 -40.0631 72 -41.0283 73 -43.5362 74 -44.1122 75 -43.5362 76 -44.1122 77 -43.9039 78 -43.9316 79 -43.9039 80 -43.9316 81 -43.6478 82 -44.8772 83 -43.6478 84 -44.8772 85 -43.3925 86 -43.8999 87 -43.3925 88 -43.8999 89 -45.6169 90 -43.2221 91 -45.6169 92 -43.2221 93 -45.5111 94 -43.1648 95 -45.5111 96 -43.1648 E-fermi : -1.7805 XC(G=0): -4.3046 alpha+bet : -3.1374 Fermi energy: -1.7805459041 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3605 2.00000 2 -28.3425 2.00000 3 -26.4372 2.00000 4 -26.4294 2.00000 5 -25.6773 2.00000 6 -25.6237 2.00000 7 -25.4502 2.00000 8 -25.4177 2.00000 9 -25.3183 2.00000 10 -25.1382 2.00000 11 -24.9862 2.00000 12 -24.9847 2.00000 13 -24.5352 2.00000 14 -24.5333 2.00000 15 -24.3767 2.00000 16 -24.3553 2.00000 17 -24.2179 2.00000 18 -24.2089 2.00000 19 -24.1920 2.00000 20 -24.1850 2.00000 21 -23.9999 2.00000 22 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-10.1381 2.00000 73 -10.0467 2.00000 74 -10.0040 2.00000 75 -9.9611 2.00000 76 -9.9516 2.00000 77 -9.9182 2.00000 78 -9.7623 2.00000 79 -9.6800 2.00000 80 -9.6594 2.00000 81 -9.6519 2.00000 82 -9.5285 2.00000 83 -9.5173 2.00000 84 -9.3987 2.00000 85 -9.1456 2.00000 86 -8.7713 2.00000 87 -8.6768 2.00000 88 -8.5854 2.00000 89 -8.5173 2.00000 90 -8.4151 2.00000 91 -8.3687 2.00000 92 -8.3203 2.00000 93 -8.3076 2.00000 94 -8.2543 2.00000 95 -8.1204 2.00000 96 -8.1017 2.00000 97 -8.0381 2.00000 98 -8.0005 2.00000 99 -7.9204 2.00000 100 -7.8759 2.00000 101 -7.8356 2.00000 102 -7.7995 2.00000 103 -7.7697 2.00000 104 -7.7289 2.00000 105 -7.7193 2.00000 106 -7.7077 2.00000 107 -7.7035 2.00000 108 -7.6055 2.00000 109 -7.6006 2.00000 110 -7.5659 2.00000 111 -7.5447 2.00000 112 -7.4145 2.00000 113 -7.4085 2.00000 114 -7.2421 2.00000 115 -7.0709 2.00000 116 -6.8991 2.00000 117 -6.7658 2.00000 118 -6.7426 2.00000 119 -6.7081 2.00000 120 -6.6738 2.00000 121 -6.6575 2.00000 122 -6.6555 2.00000 123 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130.77622 E(xc) -1470.18354 -1470.09665 -1473.34293 -0.93981 1.31250 0.36234 Local ************************159379.27787 449.01628 -631.01598 -309.55032 n-local -843.50413 -836.63427 -854.29471 -2.88507 1.48251 0.79627 augment 206.32624 209.99233 219.53459 2.87411 -3.71640 -0.07056 Kinetic 6056.79144 6095.76077 6256.59903 45.75886 -54.78270 -4.20597 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71394 -6.65176 -5.83821 0.03237 0.09889 -0.03869 ------------------------------------------------------------------------------------- Total 2.56990 -2.07974 -2.93793 0.28458 0.17161 -0.33504 in kB 2.21835 -1.79524 -2.53603 0.24565 0.14814 -0.28921 external pressure = -0.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.173E+02 0.479E+02 0.122E+03 0.249E-12 -.352E-12 -.408E-11 -.173E+02 -.478E+02 -.122E+03 0.953E-02 -.947E-02 0.686E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.01543 9.79821 15.12773 -0.005780 0.009399 0.028984 3.41020 4.84792 15.12773 -0.005780 0.009399 0.028984 6.95827 9.12659 21.19416 0.044957 -0.060308 0.011925 3.35303 4.17630 21.19416 0.044957 -0.060308 0.011925 3.19749 8.17733 18.93280 -0.002124 0.011339 0.025803 3.82451 1.57196 12.61752 0.001024 -0.078524 -0.051350 6.80273 3.22703 18.93280 -0.002124 0.011339 0.025803 0.21927 6.52225 12.61752 0.001024 -0.078524 -0.051350 0.84462 2.43216 18.73078 -0.079692 0.023648 0.043332 6.34282 7.48321 12.34499 -0.013692 0.028538 -0.001275 4.44985 7.38245 18.73078 -0.079692 0.023648 0.043332 2.73758 2.53291 12.34499 -0.013692 0.028538 -0.001275 3.29389 8.81801 20.35538 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0.001902 0.006688 0.007466 0.26102 2.42996 14.51210 0.031032 0.005625 -0.009034 3.77708 2.13116 15.17997 0.001902 0.006688 0.007466 3.86626 7.38025 14.51210 0.031032 0.005625 -0.009034 1.04564 1.22259 19.78841 0.004913 0.015192 -0.020554 1.25790 6.96422 21.65007 0.005935 0.050080 0.024084 4.65087 6.17289 19.78841 0.004913 0.015192 -0.020554 4.86313 2.01392 21.65007 0.005935 0.050080 0.024084 2.06230 0.11375 20.37106 -0.050866 0.010890 0.020390 2.13931 8.21614 21.43859 0.018189 0.013844 -0.041043 5.66753 5.06405 20.37106 -0.050866 0.010890 0.020390 5.74454 3.26584 21.43859 0.018189 0.013844 -0.041043 0.95697 4.87555 20.56039 -0.029481 -0.005500 -0.034266 1.09333 3.18128 22.18972 0.039427 0.011273 -0.046899 4.56221 9.82584 20.56039 -0.029481 -0.005500 -0.034266 4.69857 8.13158 22.18972 0.039427 0.011273 -0.046899 1.91937 6.04196 19.98011 -0.025603 0.000885 0.021942 1.78628 1.95616 21.56506 0.027723 0.012306 0.030163 5.52461 1.09167 19.98011 -0.025603 0.000885 0.021942 5.39152 6.90645 21.56506 0.027723 0.012306 0.030163 2.69759 5.54629 23.50478 0.013325 0.013227 -0.006922 2.43225 3.11302 18.90635 0.014580 -0.009172 -0.002488 6.30282 0.59600 23.50478 0.013325 0.013227 -0.006922 6.03748 8.06331 18.90635 0.014580 -0.009172 -0.002488 0.12025 9.35541 23.80675 0.002739 0.006510 -0.017501 0.44108 7.88976 18.92570 0.010415 0.004761 -0.009521 3.72549 4.40512 23.80675 0.002739 0.006510 -0.017501 4.04632 2.93946 18.92570 0.010415 0.004761 -0.009521 ----------------------------------------------------------------------------------- total drift: -0.000866 -0.001102 0.002608 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6308615061 eV energy without entropy= -504.6235297397 energy(sigma->0) = -504.62719562 d Force = 0.2473060E-02[ 0.323E-03, 0.462E-02] d Energy = 0.2466282E-02 0.678E-05 d Force = 0.2758392E+02[ 0.278E+02, 0.273E+02] d Ewald = 0.2758432E+02-0.394E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3483448E-02 (-0.2806548E+00) number of electron 320.0000018 magnetization augmentation part 24.2871673 magnetization free energy = -0.499343426435E+03 energy without entropy= -0.499337311512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5288151E-02 (-0.5712088E-02) number of electron 320.0000018 magnetization augmentation part 24.2817906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9367 0.9367 free energy = -0.499348714586E+03 energy without entropy= -0.499340405148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1696871E-03 (-0.1275121E-03) number of electron 320.0000018 magnetization augmentation part 24.2907934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 1.1139 0.8399 free energy = -0.499348544899E+03 energy without entropy= -0.499343637253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6616654E-05 (-0.8071937E-04) number of electron 320.0000018 magnetization augmentation part 24.2791761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1105 1.9746 0.9891 0.3679 free energy = -0.499348538282E+03 energy without entropy= -0.499338910131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1987930E-03 (-0.4474670E-04) number of electron 320.0000018 magnetization augmentation part 24.2875514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 2.3198 1.0429 1.0429 0.3481 free energy = -0.499348339489E+03 energy without entropy= -0.499341981066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2864432E-05 (-0.1163297E-04) number of electron 320.0000018 magnetization augmentation part 24.2855656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.3910 1.0947 1.0947 0.7589 0.3456 free energy = -0.499348336625E+03 energy without entropy= -0.499341179811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1273838E-06 (-0.1586559E-05) number of electron 320.0000018 magnetization augmentation part 24.2855656 magnetization free energy = -0.499348336497E+03 energy without entropy= -0.499341304155E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5684 2 -41.5684 3 -44.6092 4 -44.6092 5 -99.9398 6 -95.9571 7 -99.9398 8 -95.9569 9 -79.7426 10 -75.6231 11 -79.7426 12 -75.6237 13 -79.9571 14 -75.2396 15 -79.9571 16 -75.2388 17 -79.2661 18 -76.1090 19 -79.2661 20 -76.1090 21 -79.6134 22 -75.8874 23 -79.6134 24 -75.8868 25 -78.4031 26 -77.0475 27 -78.4031 28 -77.0476 29 -78.4733 30 -76.5755 31 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Edisp (eV): -5.28526 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 78893.11833 79159.37187-85703.00572 -346.36487 462.61234 185.48627 Hartree 83671.56099 83967.98394-78015.56189 -150.64275 219.48313 132.65053 E(xc) -1470.22994 -1470.12762 -1473.39988 -0.93799 1.30281 0.37265 Local ************************159359.66446 452.29620 -626.90887 -314.73183 n-local -843.61799 -836.67996 -854.44013 -2.84552 1.50787 0.76327 augment 206.34567 209.97001 219.58912 2.87174 -3.66250 -0.10397 Kinetic 6057.06549 6095.36472 6257.40987 45.65570 -54.13739 -4.65248 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71255 -6.64810 -5.83421 0.03139 0.09403 -0.03404 ------------------------------------------------------------------------------------- Total 2.63770 -1.73061 -2.83972 0.06391 0.29142 -0.24960 in kB 2.27687 -1.49387 -2.45126 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0.400E+01 -.626E+01 0.260E+01 0.390E+01 0.170E-03 0.162E-03 0.155E-03 -.249E+02 0.527E+02 -.242E+03 0.274E+02 -.585E+02 0.248E+03 -.246E+01 0.578E+01 -.562E+01 0.298E-03 -.366E-04 -.119E-02 -.325E+02 0.215E+02 -.792E+01 0.387E+02 -.241E+02 0.400E+01 -.626E+01 0.260E+01 0.390E+01 0.170E-03 0.182E-03 0.192E-03 ----------------------------------------------------------------------------------------------- 0.174E+02 0.469E+02 0.123E+03 0.398E-12 -.540E-12 -.142E-11 -.174E+02 -.469E+02 -.123E+03 -.298E-03 -.222E-01 -.189E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.01290 9.79835 15.12745 -0.003705 0.008348 0.026590 3.40767 4.84805 15.12745 -0.003705 0.008348 0.026590 6.96073 9.12561 21.19566 0.040128 -0.056731 0.003753 3.35549 4.17531 21.19566 0.040128 -0.056731 0.003753 3.19850 8.17839 18.93459 -0.000689 0.028700 0.026394 3.82415 1.56886 12.61702 -0.005552 0.015418 0.024226 6.80374 3.22809 18.93459 -0.000689 0.028700 0.026394 0.21892 6.51915 12.61702 -0.005552 0.015418 0.024226 0.84479 2.43368 18.73137 -0.049722 0.004869 0.037099 6.34133 7.47952 12.34303 0.004593 0.010770 0.002202 4.45003 7.38398 18.73137 -0.049722 0.004869 0.037099 2.73610 2.52923 12.34303 0.004593 0.010770 0.002202 3.29675 8.81800 20.35751 -0.004326 -0.065920 -0.060056 3.87872 0.43830 11.72513 0.007881 -0.021620 -0.015891 6.90198 3.86771 20.35751 -0.004326 -0.065920 -0.060056 0.27349 5.38860 11.72513 0.007881 -0.021620 -0.015891 3.05420 9.24270 17.96962 0.009221 0.016238 0.032546 3.59932 1.01635 14.07839 -0.017803 -0.022987 0.001405 6.65944 4.29241 17.96962 0.009221 0.016238 0.032546 -0.00592 5.96665 14.07839 -0.017803 -0.022987 0.001405 2.04607 7.24381 18.96352 0.037710 -0.004390 0.012167 5.14013 2.31506 12.69292 0.002776 0.012016 -0.009718 5.65131 2.29352 18.96352 0.037710 -0.004390 0.012167 1.53490 7.26536 12.69292 0.002776 0.012016 -0.009718 1.19233 0.70424 16.47181 0.010197 -0.014106 -0.009080 5.39358 8.84790 14.26279 -0.006729 0.021053 0.034252 4.79756 5.65453 16.47181 0.010197 -0.014106 -0.009080 1.78835 3.89760 14.26279 -0.006729 0.021053 0.034252 1.92375 5.12917 16.72241 0.029836 0.007910 -0.048422 4.86419 4.67431 13.81178 0.019133 -0.001497 -0.021192 5.52898 0.17888 16.72241 0.029836 0.007910 -0.048422 1.25896 9.62461 13.81178 0.019133 -0.001497 -0.021192 0.52578 7.76892 15.87006 -0.002812 -0.019935 -0.022457 6.64538 1.92899 14.68627 0.007059 -0.017663 -0.025370 4.13101 2.81863 15.87006 -0.002812 -0.019935 -0.022457 3.04015 6.87929 14.68627 0.007059 -0.017663 -0.025370 1.23464 0.63150 20.59090 -0.003363 -0.026923 0.033298 1.32276 7.91279 21.93420 -0.012899 0.042781 0.014025 4.83987 5.58179 20.59090 -0.003363 -0.026923 0.033298 4.92799 2.96250 21.93420 -0.012899 0.042781 0.014025 1.76094 5.44469 20.79180 0.007354 -0.034597 0.006746 1.97917 2.79731 22.08208 -0.019622 -0.007325 -0.037979 5.36617 0.49440 20.79180 0.007354 -0.034597 0.006746 5.58440 7.74761 22.08208 -0.019622 -0.007325 -0.037979 3.46268 5.06420 23.14170 -0.006885 0.024301 0.005642 3.25914 3.27426 19.42220 0.025958 0.011204 0.004633 7.06791 0.11391 23.14170 -0.006885 0.024301 0.005642 6.86437 8.22456 19.42220 0.025958 0.011204 0.004633 0.94124 1.34688 17.15981 -0.004363 0.013321 0.002147 5.70847 8.33141 13.42292 0.023716 -0.032622 -0.037859 4.54647 6.29718 17.15981 -0.004363 0.013321 0.002147 2.10323 3.38111 13.42292 0.023716 -0.032622 -0.037859 1.89287 0.14636 16.86401 -0.022257 0.007052 0.009347 4.71100 9.52893 14.00012 -0.018059 -0.002041 -0.009714 5.49811 5.09666 16.86401 -0.022257 0.007052 0.009347 1.10576 4.57863 14.00012 -0.018059 -0.002041 -0.009714 1.25891 4.47041 16.44499 -0.016972 0.023570 0.003367 5.72751 5.17379 13.86728 0.008344 0.020703 0.016647 4.86415 9.42070 16.44499 -0.016972 0.023570 0.003367 2.12228 0.22349 13.86728 0.008344 0.020703 0.016647 1.47440 5.99120 16.55958 0.016083 0.007730 0.052344 4.97979 3.89182 13.19834 -0.007540 -0.005919 -0.019204 5.07964 1.04091 16.55958 0.016083 0.007730 0.052344 1.37455 8.84211 13.19834 -0.007540 -0.005919 -0.019204 1.45314 7.85700 15.54125 -0.012137 -0.004673 0.001753 6.06952 2.03380 13.81842 0.002963 0.007463 0.012325 5.05837 2.90671 15.54125 -0.012137 -0.004673 0.001753 2.46429 6.98410 13.81842 0.002963 0.007463 0.012325 0.17139 7.08059 15.17988 -0.000316 -0.000221 0.000491 0.26321 2.42924 14.50990 -0.004520 -0.013999 -0.004295 3.77663 2.13029 15.17988 -0.000316 -0.000221 0.000491 3.86845 7.37953 14.50990 -0.004520 -0.013999 -0.004295 1.04777 1.22183 19.78869 0.005898 0.010253 -0.012147 1.26017 6.96389 21.64894 -0.000986 0.004830 0.015666 4.65300 6.17213 19.78869 0.005898 0.010253 -0.012147 4.86541 2.01359 21.64894 -0.000986 0.004830 0.015666 2.06384 0.11446 20.37301 -0.009425 -0.014015 0.006388 2.14095 8.21580 21.43999 -0.011352 0.006332 -0.022681 5.66908 5.06476 20.37301 -0.009425 -0.014015 0.006388 5.74618 3.26551 21.43999 -0.011352 0.006332 -0.022681 0.95921 4.87603 20.56141 -0.024188 0.000374 -0.034916 1.09136 3.18714 22.17786 0.005865 0.020748 -0.045241 4.56444 9.82632 20.56141 -0.024188 0.000374 -0.034916 4.69660 8.13743 22.17786 0.005865 0.020748 -0.045241 1.92208 6.04213 19.98194 -0.023802 0.010954 0.004668 1.78767 1.95738 21.56822 0.022291 0.005980 0.026285 5.52731 1.09184 19.98194 -0.023802 0.010954 0.004668 5.39290 6.90767 21.56822 0.022291 0.005980 0.026285 2.69934 5.54767 23.50033 -0.007911 0.026956 0.007103 2.43192 3.11345 18.90665 0.017300 -0.006808 0.000747 6.30457 0.59738 23.50033 -0.007911 0.026956 0.007103 6.03715 8.06374 18.90665 0.017300 -0.006808 0.000747 0.11703 9.35466 23.80847 0.007867 -0.011171 0.003801 0.44130 7.89142 18.92426 -0.014236 0.015289 0.008163 3.72227 4.40437 23.80847 0.007867 -0.011171 0.003801 4.04654 2.94113 18.92426 -0.014236 0.015289 0.008163 ----------------------------------------------------------------------------------- total drift: 0.001320 -0.000219 0.003111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6335980751 eV energy without entropy= -504.6265657322 energy(sigma->0) = -504.63008190 d Force = 0.2706117E-02[ 0.188E-02, 0.353E-02] d Energy = 0.2736569E-02-0.305E-04 d Force = 0.1018918E+02[ 0.102E+02, 0.102E+02] d Ewald = 0.1018918E+02 0.437E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002737 1 .order -0.002706 -0.003528 -0.001885 (g-gl).g = 0.879E-02 g.g = 0.122E-01 gl.gl = 0.118E-01 g(Force) = 0.122E-01 g(Stress)= 0.000E+00 ortho = 0.615E-03 gamma = 0.74444 trial = 0.27966 opt step = 0.60037 (harmonic = 0.60037) maximal distance =0.01257307 next E = -504.634648 (d E = -0.00379) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6703243E-02 (-0.3688785E+00) number of electron 320.0000014 magnetization augmentation part 24.2901552 magnetization free energy = -0.499341633382E+03 energy without entropy= -0.499335925447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6917514E-02 (-0.7497629E-02) number of electron 320.0000014 magnetization augmentation part 24.2849459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 0.9476 free energy = -0.499348550896E+03 energy without entropy= -0.499340688701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2753634E-03 (-0.1577134E-03) number of electron 320.0000014 magnetization augmentation part 24.2933737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 0.9284 1.1967 free energy = -0.499348275533E+03 energy without entropy= -0.499343558428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9234003E-04 (-0.1053642E-03) number of electron 320.0000014 magnetization augmentation part 24.2807746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 1.9766 0.9917 0.3795 free energy = -0.499348367873E+03 energy without entropy= -0.499338566556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2820940E-03 (-0.5783920E-04) number of electron 320.0000014 magnetization augmentation part 24.2908540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 2.3239 1.0434 1.0434 0.3505 free energy = -0.499348085779E+03 energy without entropy= -0.499342257269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1151601E-04 (-0.1441415E-04) number of electron 320.0000014 magnetization augmentation part 24.2885814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1451 2.3961 1.0994 1.0994 0.7827 0.3480 free energy = -0.499348074263E+03 energy without entropy= -0.499341320195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3461646E-06 (-0.1744095E-05) number of electron 320.0000014 magnetization augmentation part 24.2885814 magnetization free energy = -0.499348074609E+03 energy without entropy= -0.499341420490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5666 2 -41.5666 3 -44.6185 4 -44.6185 5 -99.9427 6 -95.9508 7 -99.9427 8 -95.9507 9 -79.7468 10 -75.6120 11 -79.7468 12 -75.6123 13 -79.9626 14 -75.2478 15 -79.9625 16 -75.2473 17 -79.2684 18 -76.0956 19 -79.2684 20 -76.0955 21 -79.6179 22 -75.8741 23 -79.6179 24 -75.8738 25 -78.4064 26 -77.0424 27 -78.4064 28 -77.0424 29 -78.4645 30 -76.5694 31 -78.4644 32 -76.5694 33 -77.5081 34 -77.2726 35 -77.5081 36 -77.2726 37 -80.6890 38 -80.6590 39 -80.6890 40 -80.6590 41 -80.5756 42 -80.8500 43 -80.5756 44 -80.8500 45 -81.7535 46 -79.8689 47 -81.7535 48 -79.8689 49 -42.3498 50 -39.4513 51 -42.3498 52 -39.4513 53 -42.1764 54 -40.3263 55 -42.1764 56 -40.3263 57 -42.3148 58 -39.8181 59 -42.3148 60 -39.8181 61 -41.9974 62 -39.6846 63 -41.9974 64 -39.6846 65 -41.2712 66 -39.6127 67 -41.2712 68 -39.6126 69 -40.0500 70 -40.9904 71 -40.0500 72 -40.9904 73 -43.5531 74 -44.1510 75 -43.5531 76 -44.1510 77 -43.9570 78 -43.9283 79 -43.9570 80 -43.9283 81 -43.6606 82 -44.8976 83 -43.6606 84 -44.8976 85 -43.4228 86 -43.9338 87 -43.4228 88 -43.9338 89 -45.6433 90 -43.2238 91 -45.6433 92 -43.2238 93 -45.5407 94 -43.1557 95 -45.5407 96 -43.1557 E-fermi : -1.7778 XC(G=0): -4.2981 alpha+bet : -3.1374 Fermi energy: -1.7778359201 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3811 2.00000 2 -28.3631 2.00000 3 -26.4609 2.00000 4 -26.4532 2.00000 5 -25.7017 2.00000 6 -25.6482 2.00000 7 -25.4726 2.00000 8 -25.4402 2.00000 9 -25.3438 2.00000 10 -25.1671 2.00000 11 -25.0058 2.00000 12 -25.0041 2.00000 13 -24.5362 2.00000 14 -24.5355 2.00000 15 -24.3595 2.00000 16 -24.3381 2.00000 17 -24.2370 2.00000 18 -24.2202 2.00000 19 -24.2036 2.00000 20 -24.2033 2.00000 21 -24.0110 2.00000 22 -23.8937 2.00000 23 -23.2447 2.00000 24 -23.2195 2.00000 25 -23.1289 2.00000 26 -23.1287 2.00000 27 -22.1412 2.00000 28 -22.1407 2.00000 29 -21.7762 2.00000 30 -21.7706 2.00000 31 -21.5742 2.00000 32 -21.4933 2.00000 33 -21.2329 2.00000 34 -21.1359 2.00000 35 -20.2994 2.00000 36 -20.2597 2.00000 37 -20.2087 2.00000 38 -20.1759 2.00000 39 -20.0306 2.00000 40 -19.9493 2.00000 41 -14.7315 2.00000 42 -14.3358 2.00000 43 -14.3095 2.00000 44 -14.2784 2.00000 45 -13.7624 2.00000 46 -13.6255 2.00000 47 -13.3077 2.00000 48 -13.2607 2.00000 49 -13.1379 2.00000 50 -12.9073 2.00000 51 -12.8684 2.00000 52 -12.7436 2.00000 53 -12.6743 2.00000 54 -12.5748 2.00000 55 -11.9856 2.00000 56 -11.7898 2.00000 57 -11.6053 2.00000 58 -11.5026 2.00000 59 -11.4960 2.00000 60 -11.3698 2.00000 61 -11.3084 2.00000 62 -11.0860 2.00000 63 -10.9735 2.00000 64 -10.9116 2.00000 65 -10.8066 2.00000 66 -10.7802 2.00000 67 -10.6462 2.00000 68 -10.5994 2.00000 69 -10.4845 2.00000 70 -10.4370 2.00000 71 -10.3097 2.00000 72 -10.1556 2.00000 73 -10.0619 2.00000 74 -10.0042 2.00000 75 -9.9686 2.00000 76 -9.9660 2.00000 77 -9.9117 2.00000 78 -9.7485 2.00000 79 -9.6737 2.00000 80 -9.6717 2.00000 81 -9.6611 2.00000 82 -9.5333 2.00000 83 -9.5247 2.00000 84 -9.3899 2.00000 85 -9.1388 2.00000 86 -8.7841 2.00000 87 -8.6691 2.00000 88 -8.5996 2.00000 89 -8.5294 2.00000 90 -8.4253 2.00000 91 -8.3805 2.00000 92 -8.3298 2.00000 93 -8.3205 2.00000 94 -8.2701 2.00000 95 -8.1098 2.00000 96 -8.0953 2.00000 97 -8.0508 2.00000 98 -7.9992 2.00000 99 -7.9265 2.00000 100 -7.8930 2.00000 101 -7.8481 2.00000 102 -7.8177 2.00000 103 -7.7744 2.00000 104 -7.7331 2.00000 105 -7.7301 2.00000 106 -7.7245 2.00000 107 -7.7079 2.00000 108 -7.6176 2.00000 109 -7.6112 2.00000 110 -7.5802 2.00000 111 -7.5596 2.00000 112 -7.4145 2.00000 113 -7.3978 2.00000 114 -7.2361 2.00000 115 -7.0598 2.00000 116 -6.8852 2.00000 117 -6.7673 2.00000 118 -6.7330 2.00000 119 -6.7016 2.00000 120 -6.6703 2.00000 121 -6.6517 2.00000 122 -6.6509 2.00000 123 -6.4597 2.00000 124 -6.4111 2.00000 125 -6.2438 2.00000 126 -6.1767 2.00000 127 -6.0728 2.00000 128 -6.0505 2.00000 129 -6.0089 2.00000 130 -5.9720 2.00000 131 -5.9257 2.00000 132 -5.8700 2.00000 133 -5.3266 2.00000 134 -5.2854 2.00000 135 -5.2640 2.00000 136 -5.1718 2.00000 137 -4.9929 2.00000 138 -4.9453 2.00000 139 -4.8203 2.00000 140 -4.7020 2.00000 141 -4.4911 2.00000 142 -4.4316 2.00000 143 -4.3522 2.00000 144 -4.2411 2.00000 145 -4.1986 2.00000 146 -4.1012 2.00000 147 -3.8733 2.00000 148 -3.8512 2.00000 149 -3.7321 2.00000 150 -3.7221 2.00000 151 -3.6246 2.00000 152 -3.6043 2.00000 153 -3.4742 2.00000 154 -3.3727 2.00000 155 -2.3938 2.00000 156 -2.3316 2.00000 157 -2.1777 2.00000 158 -2.0776 2.00000 159 -1.8711 1.99167 160 -1.8410 1.92617 161 -1.7391 0.27302 162 -0.5266 0.00000 163 -0.0634 0.00000 164 0.0569 0.00000 165 0.6487 0.00000 166 1.0554 0.00000 167 1.4730 0.00000 168 1.6499 0.00000 169 1.8143 0.00000 170 1.9089 0.00000 171 1.9934 0.00000 172 2.1865 0.00000 173 2.4480 0.00000 174 2.4596 0.00000 175 2.6846 0.00000 176 2.7309 0.00000 177 2.8299 0.00000 178 2.9069 0.00000 179 2.9236 0.00000 180 3.0169 0.00000 181 3.0245 0.00000 182 3.1294 0.00000 183 3.1926 0.00000 184 3.2331 0.00000 185 3.3062 0.00000 186 3.4473 0.00000 187 3.5344 0.00000 188 3.6389 0.00000 189 3.7018 0.00000 190 3.7848 0.00000 191 3.8622 0.00000 192 3.9960 0.00000 193 4.0080 0.00000 194 4.1619 0.00000 195 4.1888 0.00000 196 4.2414 0.00000 197 4.3314 0.00000 198 4.3369 0.00000 199 4.4910 0.00000 200 4.5379 0.00000 201 4.6850 0.00000 202 4.7134 0.00000 203 4.9063 0.00000 204 4.9586 0.00000 205 5.0374 0.00000 206 5.1443 0.00000 207 5.1644 0.00000 208 5.2317 0.00000 209 5.2544 0.00000 210 5.3670 0.00000 211 5.3824 0.00000 212 5.4372 0.00000 213 5.4792 0.00000 214 5.5823 0.00000 215 5.6539 0.00000 216 5.6741 0.00000 217 5.7153 0.00000 218 5.7373 0.00000 219 5.7900 0.00000 220 5.8843 0.00000 221 5.9248 0.00000 222 5.9600 0.00000 223 6.0096 0.00000 224 6.0520 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3743 2.00000 2 -28.3653 2.00000 3 -26.4588 2.00000 4 -26.4549 2.00000 5 -25.6889 2.00000 6 -25.6619 2.00000 7 -25.4698 2.00000 8 -25.4526 2.00000 9 -25.2991 2.00000 10 -25.2080 2.00000 11 -25.0190 2.00000 12 -25.0188 2.00000 13 -24.5994 2.00000 14 -24.5882 2.00000 15 -24.3534 2.00000 16 -24.3426 2.00000 17 -24.2814 2.00000 18 -24.2717 2.00000 19 -24.0995 2.00000 20 -24.0703 2.00000 21 -23.9769 2.00000 22 -23.8996 2.00000 23 -23.2422 2.00000 24 -23.2298 2.00000 25 -23.1265 2.00000 26 -23.1261 2.00000 27 -22.1382 2.00000 28 -22.1376 2.00000 29 -21.8034 2.00000 30 -21.8032 2.00000 31 -21.5302 2.00000 32 -21.4894 2.00000 33 -21.2026 2.00000 34 -21.1569 2.00000 35 -20.2812 2.00000 36 -20.2599 2.00000 37 -20.2185 2.00000 38 -20.2031 2.00000 39 -20.0027 2.00000 40 -19.9627 2.00000 41 -14.7118 2.00000 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0.386E+02 -.242E+02 0.391E+01 -.624E+01 0.260E+01 0.389E+01 0.199E-03 0.194E-03 0.333E-03 ----------------------------------------------------------------------------------------------- 0.174E+02 0.458E+02 0.124E+03 0.973E-12 -.195E-12 -.165E-11 -.174E+02 -.458E+02 -.124E+03 0.294E-03 -.244E-01 0.263E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.01000 9.79851 15.12713 -0.001225 0.007332 0.024107 3.40477 4.84821 15.12713 -0.001225 0.007332 0.024107 6.96355 9.12448 21.19737 0.034614 -0.052655 -0.005842 3.35831 4.17418 21.19737 0.034614 -0.052655 -0.005842 3.19965 8.17960 18.93666 0.001186 0.048732 0.027065 3.82375 1.56530 12.61644 -0.013198 0.124240 0.111218 6.80489 3.22931 18.93666 0.001186 0.048732 0.027065 0.21851 6.51559 12.61644 -0.013198 0.124240 0.111218 0.84499 2.43543 18.73205 -0.015530 -0.016248 0.029882 6.33962 7.47530 12.34077 0.025538 -0.010286 0.005746 4.45023 7.38572 18.73205 -0.015530 -0.016248 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1.95878 21.57185 0.015735 -0.000455 0.022320 5.53041 1.09203 19.98405 -0.021628 0.022471 -0.015063 5.39448 6.90907 21.57185 0.015735 -0.000455 0.022320 2.70135 5.54925 23.49523 -0.030910 0.041876 0.022118 2.43153 3.11394 18.90698 0.020720 -0.004001 0.004590 6.30658 0.59896 23.49523 -0.030910 0.041876 0.022118 6.03677 8.06423 18.90698 0.020720 -0.004001 0.004590 0.11334 9.35380 23.81044 0.012976 -0.030176 0.026786 0.44156 7.89333 18.92260 -0.042310 0.027401 0.028378 3.71857 4.40351 23.81044 0.012976 -0.030176 0.026786 4.04680 2.94304 18.92260 -0.042310 0.027401 0.028378 ----------------------------------------------------------------------------------- total drift: 0.000266 -0.000147 0.002013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6347741084 eV energy without entropy= -504.6281199890 energy(sigma->0) = -504.63144705 d Force = 0.1131464E-02[ 0.102E-03, 0.216E-02] d Energy = 0.1176033E-02-0.446E-04 d Force = 0.1177526E+02[ 0.118E+02, 0.117E+02] d Ewald = 0.1177527E+02-0.350E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3273215E-02 (-0.2852355E+00) number of electron 320.0000009 magnetization augmentation part 24.2870224 magnetization free energy = -0.499344801048E+03 energy without entropy= -0.499337899084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5371823E-02 (-0.5829381E-02) number of electron 320.0000009 magnetization augmentation part 24.2905732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9065 0.9065 free energy = -0.499350172870E+03 energy without entropy= -0.499344534631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2784856E-03 (-0.1115244E-03) number of electron 320.0000009 magnetization augmentation part 24.2855544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 0.9219 1.3652 free energy = -0.499349894385E+03 energy without entropy= -0.499342112109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1669570E-03 (-0.8387554E-04) number of electron 320.0000009 magnetization augmentation part 24.2952217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 2.0065 0.9626 0.4233 free energy = -0.499350061342E+03 energy without entropy= -0.499346145820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2701585E-03 (-0.4387481E-04) number of electron 320.0000009 magnetization augmentation part 24.2892222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 2.3375 0.9642 0.9642 0.4283 free energy = -0.499349791183E+03 energy without entropy= -0.499343471988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5799277E-05 (-0.1288500E-04) number of electron 320.0000009 magnetization augmentation part 24.2885740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 2.4152 0.9744 0.9744 0.4429 0.7079 free energy = -0.499349796982E+03 energy without entropy= -0.499343099772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1006676E-05 (-0.1616362E-05) number of electron 320.0000009 magnetization augmentation part 24.2885740 magnetization free energy = -0.499349795976E+03 energy without entropy= -0.499343256496E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5681 2 -41.5681 3 -44.6233 4 -44.6233 5 -99.9468 6 -95.9520 7 -99.9468 8 -95.9520 9 -79.7488 10 -75.6177 11 -79.7488 12 -75.6179 13 -79.9734 14 -75.2362 15 -79.9734 16 -75.2358 17 -79.2762 18 -76.0977 19 -79.2762 20 -76.0977 21 -79.6186 22 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----------------------------------------------------------------------------------- total drift: -0.002955 0.001702 -0.000892 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6375275039 eV energy without entropy= -504.6309880238 energy(sigma->0) = -504.63425776 d Force = 0.2711551E-02[ 0.216E-02, 0.326E-02] d Energy = 0.2753396E-02-0.418E-04 d Force = 0.1047394E+02[ 0.105E+02, 0.104E+02] d Ewald = 0.1047397E+02-0.302E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002753 1 .order -0.002712 -0.003265 -0.002158 (g-gl).g = 0.146E-01 g.g = 0.136E-01 gl.gl = 0.122E-01 g(Force) = 0.136E-01 g(Stress)= 0.000E+00 ortho = 0.317E-03 gamma = 1.19875 trial = 0.23306 opt step = 0.53237 (harmonic = 0.68745) maximal distance =0.01405788 next E = -504.639002 (d E = -0.00423) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7560975E-02 (-0.4699696E+00) number of electron 320.0000005 magnetization augmentation part 24.2861050 magnetization free energy = -0.499342236008E+03 energy without entropy= -0.499335333008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8834730E-02 (-0.9595093E-02) number of electron 320.0000005 magnetization augmentation part 24.2910567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 0.9040 free energy = -0.499351070737E+03 energy without entropy= -0.499345870182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4600475E-03 (-0.1859518E-03) number of electron 320.0000005 magnetization augmentation part 24.2842787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 0.9148 1.3536 free energy = -0.499350610690E+03 energy without entropy= -0.499342578287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2360049E-03 (-0.1359599E-03) number of electron 320.0000005 magnetization augmentation part 24.2962083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 2.0105 0.9610 0.4344 free energy = -0.499350846694E+03 energy without entropy= -0.499347590006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4075199E-03 (-0.7058162E-04) number of electron 320.0000005 magnetization augmentation part 24.2893760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 2.3282 0.9603 0.9603 0.4496 free energy = -0.499350439175E+03 energy without entropy= -0.499344497270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5247133E-05 (-0.2180870E-04) number of electron 320.0000005 magnetization augmentation part 24.2879671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 2.4139 0.9764 0.9764 0.6830 0.4767 free energy = -0.499350444422E+03 energy without entropy= -0.499343751962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3149369E-05 (-0.3192128E-05) number of electron 320.0000005 magnetization augmentation part 24.2879671 magnetization free energy = -0.499350441272E+03 energy without entropy= -0.499344041647E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5712 2 -41.5712 3 -44.6299 4 -44.6299 5 -99.9528 6 -95.9538 7 -99.9528 8 -95.9537 9 -79.7519 10 -75.6259 11 -79.7519 12 -75.6261 13 -79.9882 14 -75.2224 15 -79.9882 16 -75.2221 17 -79.2869 18 -76.1015 19 -79.2869 20 -76.1015 21 -79.6199 22 -75.8821 23 -79.6199 24 -75.8819 25 -78.4200 26 -77.0359 27 -78.4200 28 -77.0359 29 -78.4593 30 -76.5684 31 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6394156926 eV energy without entropy= -504.6330160669 energy(sigma->0) = -504.63621588 d Force = 0.1839598E-02[ 0.908E-03, 0.277E-02] d Energy = 0.1888189E-02-0.486E-04 d Force = 0.1356212E+02[ 0.136E+02, 0.135E+02] d Ewald = 0.1356220E+02-0.804E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2307462E-02 (-0.1113840E+00) number of electron 320.0000005 magnetization augmentation part 24.2868119 magnetization free energy = -0.499348136960E+03 energy without entropy= -0.499341398710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2117054E-02 (-0.2290614E-02) number of electron 320.0000005 magnetization augmentation part 24.2899676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8937 0.8937 free energy = -0.499350254014E+03 energy without entropy= -0.499344717410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9600407E-04 (-0.4838871E-04) number of electron 320.0000005 magnetization augmentation part 24.2855692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 1.2113 0.8473 free energy = -0.499350158010E+03 energy without entropy= -0.499342738751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3681374E-04 (-0.3042705E-04) number of electron 320.0000005 magnetization augmentation part 24.2921947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 2.0093 0.9569 0.4095 free energy = -0.499350194824E+03 energy without entropy= -0.499345449370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9195681E-04 (-0.1791362E-04) number of electron 320.0000005 magnetization augmentation part 24.2884467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 2.3279 0.9687 0.9687 0.4071 free energy = -0.499350102867E+03 energy without entropy= -0.499343797881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4459740E-05 (-0.4954574E-05) number of electron 320.0000005 magnetization augmentation part 24.2884467 magnetization free energy = -0.499350107327E+03 energy without entropy= -0.499343676152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5731 2 -41.5731 3 -44.6340 4 -44.6340 5 -99.9570 6 -95.9552 7 -99.9570 8 -95.9553 9 -79.7546 10 -75.6302 11 -79.7546 12 -75.6298 13 -79.9965 14 -75.2151 15 -79.9965 16 -75.2157 17 -79.2932 18 -76.1043 19 -79.2932 20 -76.1042 21 -79.6219 22 -75.8846 23 -79.6219 24 -75.8849 25 -78.4246 26 -77.0349 27 -78.4246 28 -77.0348 29 -78.4589 30 -76.5688 31 -78.4589 32 -76.5688 33 -77.5226 34 -77.2747 35 -77.5226 36 -77.2747 37 -80.7046 38 -80.6855 39 -80.7046 40 -80.6855 41 -80.5982 42 -80.8648 43 -80.5982 44 -80.8648 45 -81.7499 46 -79.8871 47 -81.7499 48 -79.8871 49 -42.3577 50 -39.4143 51 -42.3577 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0.333E+01 -.627E+01 0.264E+01 0.392E+01 0.193E-03 0.180E-03 -.608E-03 ----------------------------------------------------------------------------------------------- 0.176E+02 0.451E+02 0.128E+03 -.561E-12 -.252E-12 -.251E-11 -.176E+02 -.451E+02 -.128E+03 0.131E-01 -.303E-01 -.212E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00261 9.79915 15.12711 0.006138 0.002475 0.005658 3.39738 4.84886 15.12711 0.006138 0.002475 0.005658 6.97183 9.11989 21.20152 0.008121 -0.023968 -0.021170 3.36659 4.16960 21.20152 0.008121 -0.023968 -0.021170 3.20262 8.18428 18.94277 -0.006415 -0.048934 0.012361 3.82228 1.56035 12.61862 0.018977 -0.152912 -0.068843 6.80785 3.23398 18.94277 -0.006415 -0.048934 0.012361 0.21704 6.51064 12.61862 0.018977 -0.152912 -0.068843 0.84499 2.43933 18.73475 0.077365 -0.045637 -0.002908 6.33613 7.46425 12.33523 -0.007488 0.031875 0.019456 4.45022 7.38962 18.73475 0.077365 -0.045637 -0.002908 2.73090 2.51395 12.33523 -0.007488 0.031875 0.019456 3.30805 8.81607 20.36483 -0.014909 0.015577 0.070866 3.88385 0.42110 11.73281 -0.000357 0.122138 0.086749 6.91329 3.86578 20.36483 -0.014909 0.015577 0.070866 0.27861 5.37139 11.73281 -0.000357 0.122138 0.086749 3.05487 9.25198 17.98343 -0.007922 0.055696 -0.006942 3.59518 1.01230 14.08252 -0.013948 0.015812 -0.023431 6.66011 4.30168 17.98343 -0.007922 0.055696 -0.006942 -0.01006 5.96259 14.08252 -0.013948 0.015812 -0.023431 2.05295 7.24898 18.97548 -0.045127 -0.017259 -0.005657 5.13551 2.31145 12.69281 -0.028929 0.004889 -0.012991 5.65819 2.29869 18.97548 -0.045127 -0.017259 -0.005657 1.53027 7.26174 12.69281 -0.028929 0.004889 -0.012991 1.17980 0.69585 16.47809 -0.042703 0.038891 -0.017004 5.39354 8.84001 14.25621 0.062039 -0.056147 -0.068332 4.78504 5.64615 16.47809 -0.042703 0.038891 -0.017004 1.78831 3.88972 14.25621 0.062039 -0.056147 -0.068332 1.90821 5.14611 16.70651 0.010240 -0.019528 -0.031859 4.86576 4.66289 13.82128 -0.012259 0.000555 0.002291 5.51344 0.19582 16.70651 0.010240 -0.019528 -0.031859 1.26052 9.61319 13.82128 -0.012259 0.000555 0.002291 0.52461 7.76080 15.87318 -0.004541 -0.000154 0.001473 6.65145 1.92704 14.67773 0.042536 -0.021108 0.044124 4.12984 2.81051 15.87318 -0.004541 -0.000154 0.001473 3.04621 6.87733 14.67773 0.042536 -0.021108 0.044124 1.24123 0.62884 20.59397 -0.048870 0.044354 -0.001184 1.32644 7.90852 21.93814 0.048114 0.029327 -0.037457 4.84647 5.57913 20.59397 -0.048870 0.044354 -0.001184 4.93167 2.95822 21.93814 0.048114 0.029327 -0.037457 1.77012 5.44595 20.79806 -0.020049 -0.060342 0.004877 1.96967 2.80825 22.08558 0.002451 0.073888 -0.007518 5.37536 0.49566 20.79806 -0.020049 -0.060342 0.004877 5.57490 7.75855 22.08558 0.002451 0.073888 -0.007518 3.47243 5.06349 23.14387 0.013067 -0.003037 0.003254 3.26148 3.28526 19.41817 -0.018367 -0.002529 -0.007059 7.07766 0.11320 23.14387 0.013067 -0.003037 0.003254 6.86671 8.23556 19.41817 -0.018367 -0.002529 -0.007059 0.93407 1.34762 17.15960 -0.004342 0.006059 -0.006066 5.71331 8.32463 13.41170 -0.017528 0.006025 0.052218 4.53930 6.29791 17.15960 -0.004342 0.006059 -0.006066 2.10807 3.37434 13.41170 -0.017528 0.006025 0.052218 1.88161 0.14333 16.87111 0.033727 -0.037610 0.034823 4.71148 9.51878 13.99142 -0.035863 0.009965 -0.011945 5.48684 5.09363 16.87111 0.033727 -0.037610 0.034823 1.10624 4.56848 13.99142 -0.035863 0.009965 -0.011945 1.23549 4.48653 16.45040 0.007242 0.038531 0.000044 5.72653 5.16764 13.87509 0.008146 0.003158 0.002306 4.84072 9.43683 16.45040 0.007242 0.038531 0.000044 2.12130 0.21734 13.87509 0.008146 0.003158 0.002306 1.45836 6.00807 16.54121 0.018304 0.018288 0.049290 4.97788 3.88165 13.20447 0.008489 0.013349 -0.013180 5.06360 1.05778 16.54121 0.018304 0.018288 0.049290 1.37264 8.83194 13.20447 0.008489 0.013349 -0.013180 1.44690 7.86343 15.53584 -0.003642 -0.001286 -0.003897 6.07314 2.03302 13.81619 -0.015415 0.011313 -0.040065 5.05213 2.91313 15.53584 -0.003642 -0.001286 -0.003897 2.46790 6.98332 13.81619 -0.015415 0.011313 -0.040065 0.16946 7.07681 15.17925 -0.008892 -0.023283 -0.016673 0.27062 2.42514 14.50105 -0.007631 -0.009786 -0.013995 3.77469 2.12651 15.17925 -0.008892 -0.023283 -0.016673 3.87586 7.37543 14.50105 -0.007631 -0.009786 -0.013995 1.05663 1.21890 19.78972 0.001510 -0.014778 0.039873 1.26911 6.96102 21.64457 -0.012175 0.001659 0.036998 4.66187 6.16919 19.78972 0.001510 -0.014778 0.039873 4.87435 2.01072 21.64457 -0.012175 0.001659 0.036998 2.07138 0.11593 20.38060 0.039004 -0.043787 -0.010234 2.14614 8.21437 21.44563 -0.049338 0.007468 0.011290 5.67661 5.06622 20.38060 0.039004 -0.043787 -0.010234 5.75138 3.26408 21.44563 -0.049338 0.007468 0.011290 0.96769 4.87822 20.56437 0.003465 0.020288 -0.025943 1.08262 3.21176 22.12828 0.022772 -0.014984 -0.057301 4.57292 9.82852 20.56437 0.003465 0.020288 -0.025943 4.68785 8.16206 22.12828 0.022772 -0.014984 -0.057301 1.93233 6.04354 19.98889 -0.013130 0.018572 -0.011296 1.79378 1.96231 21.58178 -0.014790 -0.052180 -0.008012 5.53757 1.09325 19.98889 -0.013130 0.018572 -0.011296 5.39901 6.91260 21.58178 -0.014790 -0.052180 -0.008012 2.70543 5.55462 23.48301 -0.015170 0.030650 0.025063 2.43125 3.11505 18.90799 0.047259 0.005389 0.028013 6.31066 0.60433 23.48301 -0.015170 0.030650 0.025063 6.03648 8.06535 18.90799 0.047259 0.005389 0.028013 0.10440 9.35064 23.81632 -0.008599 0.013606 -0.006454 0.44083 7.89907 18.91932 -0.000565 0.009453 0.006390 3.70963 4.40034 23.81632 -0.008599 0.013606 -0.006454 4.04606 2.94877 18.91932 -0.000565 0.009453 0.006390 ----------------------------------------------------------------------------------- total drift: -0.004464 0.006124 0.002575 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6396536411 eV energy without entropy= -504.6332224668 energy(sigma->0) = -504.63643805 d Force = 0.2131328E-03[-0.156E-04, 0.442E-03] d Energy = 0.2379485E-03-0.248E-04 d Force = 0.6648282E+01[ 0.666E+01, 0.663E+01] d Ewald = 0.6648293E+01-0.107E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5160946E-02 (-0.3930191E+00) number of electron 320.0000005 magnetization augmentation part 24.2875798 magnetization free energy = -0.499344941921E+03 energy without entropy= -0.499339503329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7306063E-02 (-0.7928065E-02) number of electron 320.0000005 magnetization augmentation part 24.2843600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 0.9813 free energy = -0.499352247984E+03 energy without entropy= -0.499345271156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3363172E-03 (-0.1545830E-03) number of electron 320.0000005 magnetization augmentation part 24.2901743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 1.0200 1.3640 free energy = -0.499351911667E+03 energy without entropy= -0.499347044461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1484043E-03 (-0.1030210E-03) number of electron 320.0000005 magnetization augmentation part 24.2795126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1115 1.9156 1.0129 0.4060 free energy = -0.499352060071E+03 energy without entropy= -0.499342899713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2562399E-03 (-0.5005511E-04) number of electron 320.0000005 magnetization augmentation part 24.2888149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 2.3184 1.0588 1.0588 0.3586 free energy = -0.499351803831E+03 energy without entropy= -0.499346342372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8696152E-05 (-0.1266343E-04) number of electron 320.0000005 magnetization augmentation part 24.2870249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 2.3847 1.1106 1.1106 0.7908 0.3577 free energy = -0.499351795135E+03 energy without entropy= -0.499345599366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.4403664E-06 (-0.1517214E-05) number of electron 320.0000005 magnetization augmentation part 24.2870249 magnetization free energy = -0.499351795576E+03 energy without entropy= -0.499345637134E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5699 2 -41.5699 3 -44.6406 4 -44.6406 5 -99.9668 6 -95.9522 7 -99.9668 8 -95.9522 9 -79.7586 10 -75.6174 11 -79.7586 12 -75.6174 13 -80.0109 14 -75.2253 15 -80.0109 16 -75.2253 17 -79.3027 18 -76.1040 19 -79.3027 20 -76.1040 21 -79.6317 22 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0.433E-03 -.225E+02 0.531E+02 -.243E+03 0.247E+02 -.589E+02 0.248E+03 -.221E+01 0.580E+01 -.568E+01 0.450E-03 -.228E-03 -.165E-02 -.328E+02 0.221E+02 -.708E+01 0.390E+02 -.247E+02 0.311E+01 -.628E+01 0.265E+01 0.393E+01 0.152E-03 0.162E-03 0.478E-03 -.225E+02 0.531E+02 -.243E+03 0.247E+02 -.589E+02 0.248E+03 -.221E+01 0.580E+01 -.568E+01 0.451E-03 -.228E-03 -.165E-02 -.328E+02 0.221E+02 -.708E+01 0.390E+02 -.247E+02 0.311E+01 -.628E+01 0.265E+01 0.393E+01 0.152E-03 0.163E-03 0.478E-03 ----------------------------------------------------------------------------------------------- 0.178E+02 0.442E+02 0.129E+03 0.327E-12 -.188E-12 -.485E-11 -.178E+02 -.442E+02 -.129E+03 0.152E-01 -.119E-01 0.299E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99973 9.79944 15.12717 0.007986 -0.000879 -0.005005 3.39449 4.84914 15.12717 0.007986 -0.000879 -0.005005 6.97523 9.11779 21.20294 -0.005731 -0.009303 -0.025393 3.36999 4.16749 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----------------------------------------------------------------------------------- total drift: -0.003532 0.000210 -0.000159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6423546400 eV energy without entropy= -504.6361961984 energy(sigma->0) = -504.63927542 d Force = 0.2656258E-02[ 0.180E-02, 0.352E-02] d Energy = 0.2700999E-02-0.447E-04 d Force = 0.1281207E+02[ 0.129E+02, 0.128E+02] d Ewald = 0.1281212E+02-0.521E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002701 1 .order -0.002656 -0.003518 -0.001795 (g-gl).g = 0.159E-01 g.g = 0.152E-01 gl.gl = 0.136E-01 g(Force) = 0.152E-01 g(Stress)= 0.000E+00 ortho =-0.107E-03 gamma = 1.16496 trial = 0.23269 opt step = 0.42177 (harmonic = 0.47518) maximal distance =0.01266968 next E = -504.643108 (d E = -0.00345) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4370760E-02 (-0.2595159E+00) number of electron 320.0000006 magnetization augmentation part 24.2861664 magnetization free energy = -0.499347424375E+03 energy without entropy= -0.499341924723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4820832E-02 (-0.5239712E-02) number of electron 320.0000006 magnetization augmentation part 24.2839502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 0.9827 free energy = -0.499352245207E+03 energy without entropy= -0.499345681203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2357162E-03 (-0.1003110E-03) number of electron 320.0000006 magnetization augmentation part 24.2881229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2397 1.0267 1.4526 free energy = -0.499352009491E+03 energy without entropy= -0.499346903154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8699817E-04 (-0.6816267E-04) number of electron 320.0000006 magnetization augmentation part 24.2802944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 1.9246 1.0115 0.4249 free energy = -0.499352096489E+03 energy without entropy= -0.499343813187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1506009E-03 (-0.3050496E-04) number of electron 320.0000006 magnetization augmentation part 24.2872092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 2.3182 1.0616 1.0616 0.3714 free energy = -0.499351945888E+03 energy without entropy= -0.499346423440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3861536E-05 (-0.7971458E-05) number of electron 320.0000006 magnetization augmentation part 24.2872092 magnetization free energy = -0.499351942027E+03 energy without entropy= -0.499345914172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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----------------------------------------------------------------------------------- 6.99738 9.79967 15.12722 0.009583 -0.003668 -0.013994 3.39215 4.84937 15.12722 0.009583 -0.003668 -0.013994 6.97799 9.11608 21.20410 -0.017149 0.002520 -0.028552 3.37275 4.16578 21.20410 -0.017149 0.002520 -0.028552 3.20464 8.18667 18.94745 0.029604 -0.050472 -0.039245 3.82160 1.55365 12.61880 -0.046169 0.051996 -0.002544 6.80987 3.23637 18.94745 0.029604 -0.050472 -0.039245 0.21637 6.50395 12.61880 -0.046169 0.051996 -0.002544 0.84656 2.44122 18.73665 0.068307 -0.026408 -0.015752 6.33345 7.45689 12.33162 0.044785 -0.029737 0.023850 4.45179 7.39152 18.73665 0.068307 -0.026408 -0.015752 2.72821 2.50660 12.33162 0.044785 -0.029737 0.023850 3.31356 8.81499 20.36982 -0.024688 0.046240 0.103280 3.88658 0.41408 11.73809 0.005386 0.011019 0.001107 6.91880 3.86469 20.36982 -0.024688 0.046240 0.103280 0.28134 5.36437 11.73809 0.005386 0.011019 0.001107 3.05510 9.25804 17.99068 -0.006773 0.006228 0.030713 3.59263 1.01040 14.08404 -0.003979 0.004474 -0.018575 6.66033 4.30774 17.99068 -0.006773 0.006228 0.030713 -0.01261 5.96069 14.08404 -0.003979 0.004474 -0.018575 2.05568 7.25122 18.98163 -0.065072 -0.017361 -0.013439 5.13235 2.30964 12.69233 -0.020818 -0.015103 -0.001683 5.66091 2.30092 18.98163 -0.065072 -0.017361 -0.013439 1.52712 7.25993 12.69233 -0.020818 -0.015103 -0.001683 1.17229 0.69228 16.48072 0.032534 -0.012021 0.036488 5.39501 8.83464 14.25156 -0.003707 0.022610 -0.070362 4.77752 5.64257 16.48072 0.032534 -0.012021 0.036488 1.78977 3.88434 14.25156 -0.003707 0.022610 -0.070362 1.90051 5.15449 16.69728 0.016190 0.002926 -0.011631 4.86636 4.65693 13.82613 -0.004397 0.010008 0.013787 5.50574 0.20420 16.69728 0.016190 0.002926 -0.011631 1.26112 9.60723 13.82613 -0.004397 0.010008 0.013787 0.52394 7.75649 15.87470 -0.010601 -0.005212 0.006081 6.65594 1.92561 14.67420 -0.030373 -0.036086 0.026294 4.12918 2.80620 15.87470 -0.010601 -0.005212 0.006081 3.05070 6.87590 14.67420 -0.030373 -0.036086 0.026294 1.24330 0.62846 20.59581 0.042022 -0.010994 -0.001539 1.32954 7.90761 21.93944 -0.016454 -0.061347 -0.022036 4.84853 5.57875 20.59581 0.042022 -0.010994 -0.001539 4.93477 2.95731 21.93944 -0.016454 -0.061347 -0.022036 1.77449 5.44498 20.80158 0.002252 -0.003964 -0.035506 1.96489 2.81537 22.08699 -0.013763 0.049004 -0.028699 5.37973 0.49468 20.80158 0.002252 -0.003964 -0.035506 5.57012 7.76567 22.08699 -0.013763 0.049004 -0.028699 3.47783 5.06326 23.14485 -0.029633 0.012376 0.037291 3.26268 3.29090 19.41584 -0.011009 0.008439 0.027179 7.08306 0.11297 23.14485 -0.029633 0.012376 0.037291 6.86792 8.24120 19.41584 -0.011009 0.008439 0.027179 0.93019 1.34830 17.15948 -0.007555 0.005635 -0.010481 5.71558 8.32104 13.40679 -0.014754 -0.009218 0.038053 4.53543 6.29859 17.15948 -0.007555 0.005635 -0.010481 2.11034 3.37074 13.40679 -0.014754 -0.009218 0.038053 1.87652 0.14087 16.87569 -0.031295 0.011093 -0.005210 4.71068 9.51387 13.98654 0.024383 -0.050601 0.014509 5.48176 5.09116 16.87569 -0.031295 0.011093 -0.005210 1.10544 4.56358 13.98654 0.024383 -0.050601 0.014509 1.22341 4.49590 16.45323 -0.006252 0.019070 -0.011995 5.72630 5.16466 13.87931 -0.012490 -0.015304 -0.004863 4.82865 9.44619 16.45323 -0.006252 0.019070 -0.011995 2.12106 0.21437 13.87931 -0.012490 -0.015304 -0.004863 1.45050 6.01729 16.53300 0.026550 0.012417 0.047143 4.97702 3.87660 13.20726 0.010524 0.022227 -0.007845 5.05574 1.06699 16.53300 0.026550 0.012417 0.047143 1.37178 8.82690 13.20726 0.010524 0.022227 -0.007845 1.44346 7.86671 15.53298 0.002109 0.001100 -0.008717 6.07462 2.03291 13.81411 -0.001839 0.004918 -0.023772 5.04869 2.91641 15.53298 0.002109 0.001100 -0.008717 2.46938 6.98321 13.81411 -0.001839 0.004918 -0.023772 0.16825 7.07432 15.17854 -0.008322 -0.022153 -0.017869 0.27402 2.42257 14.49617 0.042697 0.017863 -0.025001 3.77349 2.12402 15.17854 -0.008322 -0.022153 -0.017869 3.87925 7.37286 14.49617 0.042697 0.017863 -0.025001 1.06132 1.21710 19.79105 -0.011528 -0.001649 0.029989 1.27345 6.95925 21.64308 -0.008755 0.046070 0.058934 4.66655 6.16740 19.79105 -0.011528 -0.001649 0.029989 4.87868 2.00895 21.64308 -0.008755 0.046070 0.058934 2.07634 0.11551 20.38427 -0.028067 -0.003255 0.008183 2.14754 8.21377 21.44878 0.015502 0.033262 -0.017273 5.68158 5.06581 20.38427 -0.028067 -0.003255 0.008183 5.75277 3.26347 21.44878 0.015502 0.033262 -0.017273 0.97205 4.87983 20.56514 -0.008142 0.007264 -0.023445 1.07839 3.22443 22.10105 0.045899 -0.038313 -0.063435 4.57728 9.83012 20.56514 -0.008142 0.007264 -0.023445 4.68362 8.17473 22.10105 0.045899 -0.038313 -0.063435 1.93725 6.04480 19.99216 -0.011743 -0.007374 0.021903 1.79676 1.96380 21.58881 -0.022204 -0.018933 0.009888 5.54249 1.09451 19.99216 -0.011743 -0.007374 0.021903 5.40200 6.91410 21.58881 -0.022204 -0.018933 0.009888 2.70808 5.55914 23.47467 0.038837 -0.006104 0.007949 2.43200 3.11597 18.90929 0.016905 0.002727 0.012125 6.31331 0.60885 23.47467 0.038837 -0.006104 0.007949 6.03723 8.06626 18.90929 0.016905 0.002727 0.012125 0.09775 9.34862 23.82044 -0.020212 0.035751 -0.021154 0.44028 7.90342 18.91708 0.023676 -0.001961 -0.010132 3.70298 4.39832 23.82044 -0.020212 0.035751 -0.021154 4.04552 2.95312 18.91708 0.023676 -0.001961 -0.010132 ----------------------------------------------------------------------------------- total drift: -0.003911 -0.000613 0.008454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6432661794 eV energy without entropy= -504.6372383250 energy(sigma->0) = -504.64025225 d Force = 0.9090102E-03[ 0.359E-03, 0.146E-02] d Energy = 0.9115394E-03-0.253E-05 d Force = 0.1048841E+02[ 0.105E+02, 0.105E+02] d Ewald = 0.1048844E+02-0.348E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6882581E-03 (-0.1385339E+00) number of electron 320.0000007 magnetization augmentation part 24.2883166 magnetization free energy = -0.499351257630E+03 energy without entropy= -0.499346143281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2573417E-02 (-0.2818288E-02) number of electron 320.0000007 magnetization augmentation part 24.2842798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 0.9090 free energy = -0.499353831047E+03 energy without entropy= -0.499347097189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1180721E-03 (-0.6328365E-04) number of electron 320.0000007 magnetization augmentation part 24.2897298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 0.8316 1.4296 free energy = -0.499353712975E+03 energy without entropy= -0.499349117941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2573186E-04 (-0.5017923E-04) number of electron 320.0000007 magnetization augmentation part 24.2821504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 2.2040 0.9346 0.4186 free energy = -0.499353738707E+03 energy without entropy= -0.499346074614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1036409E-03 (-0.2467103E-04) number of electron 320.0000007 magnetization augmentation part 24.2877610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 2.3683 1.0077 1.0077 0.3991 free energy = -0.499353635066E+03 energy without entropy= -0.499348193399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2476740E-05 (-0.5590363E-05) number of electron 320.0000007 magnetization augmentation part 24.2877610 magnetization free energy = -0.499353632589E+03 energy without entropy= -0.499347826972E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5677 2 -41.5677 3 -44.6496 4 -44.6496 5 -99.9858 6 -95.9450 7 -99.9858 8 -95.9450 9 -79.7759 10 -75.6053 11 -79.7759 12 -75.6053 13 -80.0249 14 -75.2281 15 -80.0249 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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70503 -6.60688 -5.80464 0.02819 0.04939 -0.00611 ------------------------------------------------------------------------------------- Total 2.81947 -1.64567 -2.88081 0.17647 0.50002 -0.27543 in kB 2.43377 -1.42055 -2.48672 0.15233 0.43161 -0.23776 external pressure = -0.49 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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-0.017472 3.39065 4.84948 15.12706 0.009621 -0.005453 -0.017472 6.97967 9.11493 21.20453 -0.023439 0.011643 -0.023552 3.37444 4.16464 21.20453 -0.023439 0.011643 -0.023552 3.20565 8.18675 18.94839 0.015209 -0.034096 -0.004172 3.82079 1.55225 12.61882 -0.013317 0.041751 0.013119 6.81088 3.23645 18.94839 0.015209 -0.034096 -0.004172 0.21556 6.50255 12.61882 -0.013317 0.041751 0.013119 0.84794 2.44146 18.73703 0.040594 -0.012956 -0.015330 6.33320 7.45422 12.33081 0.012398 -0.005901 0.012084 4.45317 7.39176 18.73703 0.040594 -0.012956 -0.015330 2.72797 2.50393 12.33081 0.012398 -0.005901 0.012084 3.31495 8.81526 20.37271 -0.026046 0.023175 0.060540 3.88749 0.41205 11.73975 0.002595 -0.009048 -0.015601 6.92018 3.86496 20.37271 -0.026046 0.023175 0.060540 0.28226 5.36234 11.73975 0.002595 -0.009048 -0.015601 3.05508 9.26000 17.99333 0.000495 -0.016445 0.041014 3.59179 1.00987 14.08427 -0.005153 0.004537 -0.006838 6.66032 4.30970 17.99333 0.000495 -0.016445 0.041014 -0.01345 5.96016 14.08427 -0.005153 0.004537 -0.006838 2.05567 7.25168 18.98337 -0.033091 0.000213 -0.020133 5.13110 2.30888 12.69216 -0.007347 -0.007609 0.005140 5.66091 2.30138 18.98337 -0.033091 0.000213 -0.020133 1.52587 7.25917 12.69216 -0.007347 -0.007609 0.005140 1.17038 0.69102 16.48201 0.021196 -0.007120 0.025836 5.39542 8.83327 14.24920 0.001269 0.024090 -0.033012 4.77562 5.64131 16.48201 0.021196 -0.007120 0.025836 1.79018 3.88297 14.24920 0.001269 0.024090 -0.033012 1.89833 5.15713 16.69427 0.016220 0.001991 -0.005662 4.86648 4.65522 13.82782 -0.006898 0.004322 0.011646 5.50357 0.20683 16.69427 0.016220 0.001991 -0.005662 1.26125 9.60551 13.82782 -0.006898 0.004322 0.011646 0.52360 7.75509 15.87525 -0.005317 -0.008033 -0.000483 6.65693 1.92469 14.67346 -0.006732 -0.006354 0.000887 4.12883 2.80479 15.87525 -0.005317 -0.008033 -0.000483 3.05170 6.87499 14.67346 -0.006732 -0.006354 0.000887 1.24449 0.62819 20.59636 0.035565 -0.010638 0.010397 1.33028 7.90653 21.93955 -0.020184 -0.016708 -0.005660 4.84972 5.57849 20.59636 0.035565 -0.010638 0.010397 4.93552 2.95623 21.93955 -0.020184 -0.016708 -0.005660 1.77587 5.44462 20.80221 0.010484 0.002006 -0.033421 1.96323 2.81822 22.08705 0.017246 -0.001406 -0.046539 5.38111 0.49433 20.80221 0.010484 0.002006 -0.033421 5.56846 7.76851 22.08705 0.017246 -0.001406 -0.046539 3.47911 5.06335 23.14564 -0.013886 0.014600 0.007307 3.26291 3.29276 19.41548 0.017913 0.001868 0.021335 7.08435 0.11305 23.14564 -0.013886 0.014600 0.007307 6.86814 8.24305 19.41548 0.017913 0.001868 0.021335 0.92889 1.34858 17.15931 -0.006421 0.006324 -0.007600 5.71609 8.31981 13.40576 -0.012467 -0.016868 0.014699 4.53413 6.29888 17.15931 -0.006421 0.006324 -0.007600 2.11085 3.36951 13.40576 -0.012467 -0.016868 0.014699 1.87454 0.14025 16.87705 -0.020249 0.003688 0.001647 4.71075 9.51169 13.98521 0.013653 -0.039287 0.004037 5.47977 5.09054 16.87705 -0.020249 0.003688 0.001647 1.10551 4.56140 13.98521 0.013653 -0.039287 0.004037 1.21959 4.49905 16.45395 -0.007109 0.016854 -0.014358 5.72606 5.16354 13.88055 -0.009281 -0.013479 -0.005202 4.82482 9.44935 16.45395 -0.007109 0.016854 -0.014358 2.12083 0.21325 13.88055 -0.009281 -0.013479 -0.005202 1.44842 6.02030 16.53108 0.027328 0.013620 0.044430 4.97689 3.87533 13.20803 0.009215 0.024075 -0.004873 5.05365 1.07001 16.53108 0.027328 0.013620 0.044430 1.37165 8.82562 13.20803 0.009215 0.024075 -0.004873 1.44242 7.86774 15.53198 -0.005739 -0.000142 -0.006839 6.07505 2.03294 13.81315 0.000423 -0.000866 -0.012753 5.04765 2.91744 15.53198 -0.005739 -0.000142 -0.006839 2.46981 6.98324 13.81315 0.000423 -0.000866 -0.012753 0.16777 7.07326 15.17808 -0.005854 -0.019871 -0.015431 0.27563 2.42200 14.49433 0.011401 -0.002757 -0.015838 3.77300 2.12296 15.17808 -0.005854 -0.019871 -0.015431 3.88086 7.37230 14.49433 0.011401 -0.002757 -0.015838 1.06262 1.21653 19.79186 -0.011272 0.000400 0.025187 1.27468 6.95930 21.64339 -0.009788 0.003998 0.045714 4.66785 6.16682 19.79186 -0.011272 0.000400 0.025187 4.87991 2.00900 21.64339 -0.009788 0.003998 0.045714 2.07752 0.11534 20.38551 -0.019204 -0.006552 0.005432 2.14817 8.21401 21.44953 0.020006 0.030048 -0.018616 5.68275 5.06564 20.38551 -0.019204 -0.006552 0.005432 5.75341 3.26372 21.44953 0.020006 0.030048 -0.018616 0.97329 4.88042 20.56507 -0.014585 0.001141 -0.021957 1.07767 3.22786 22.09179 0.008546 -0.021315 -0.063693 4.57852 9.83071 20.56507 -0.014585 0.001141 -0.021957 4.68291 8.17815 22.09179 0.008546 -0.021315 -0.063693 1.93862 6.04510 19.99347 -0.010130 -0.007650 0.020124 1.79739 1.96402 21.59112 -0.016766 0.008232 0.024962 5.54386 1.09480 19.99347 -0.010130 -0.007650 0.020124 5.40263 6.91431 21.59112 -0.016766 0.008232 0.024962 2.70940 5.56046 23.47219 0.020518 0.004753 0.018097 2.43245 3.11629 18.90985 0.003258 0.002187 0.005160 6.31464 0.61017 23.47219 0.020518 0.004753 0.018097 6.03769 8.06658 18.90985 0.003258 0.002187 0.005160 0.09542 9.34846 23.82144 -0.016932 0.021391 -0.003475 0.44043 7.90474 18.91626 0.012055 0.003649 -0.000285 3.70066 4.39816 23.82144 -0.016932 0.021391 -0.003475 4.04566 2.95444 18.91626 0.012055 0.003649 -0.000285 ----------------------------------------------------------------------------------- total drift: -0.001802 -0.002156 0.002976 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6457243192 eV energy without entropy= -504.6399187016 energy(sigma->0) = -504.64282151 d Force = 0.2467799E-02[ 0.191E-02, 0.302E-02] d Energy = 0.2458140E-02 0.966E-05 d Force = 0.7574638E+01[ 0.759E+01, 0.756E+01] d Ewald = 0.7574635E+01 0.265E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002458 1 .order -0.002468 -0.003024 -0.001911 (g-gl).g = 0.736E-02 g.g = 0.103E-01 gl.gl = 0.152E-01 g(Force) = 0.103E-01 g(Stress)= 0.000E+00 ortho = 0.190E-02 gamma = 0.48312 trial = 0.27051 opt step = 0.73501 (harmonic = 0.73501) maximal distance =0.00930830 next E = -504.647375 (d E = -0.00411) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6507864E-02 (-0.4082918E+00) number of electron 320.0000006 magnetization augmentation part 24.2902580 magnetization free energy = -0.499347127202E+03 energy without entropy= -0.499342746935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7516992E-02 (-0.8275936E-02) number of electron 320.0000006 magnetization augmentation part 24.2849987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9195 0.9195 free energy = -0.499354644194E+03 energy without entropy= -0.499348041770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4045750E-03 (-0.1720499E-03) number of electron 320.0000006 magnetization augmentation part 24.2917996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 0.8940 1.6057 free energy = -0.499354239619E+03 energy without entropy= -0.499350329391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1156928E-03 (-0.1481654E-03) number of electron 320.0000006 magnetization augmentation part 24.2802112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 2.2041 0.9376 0.4408 free energy = -0.499354355312E+03 energy without entropy= -0.499345884455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2697936E-03 (-0.6807332E-04) number of electron 320.0000006 magnetization augmentation part 24.2900036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2028 2.4152 0.9970 0.9970 0.4023 free energy = -0.499354085518E+03 energy without entropy= -0.499349464120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2149627E-04 (-0.1438196E-04) number of electron 320.0000006 magnetization augmentation part 24.2881632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 2.4235 1.1215 1.1215 0.8075 0.3989 free energy = -0.499354064022E+03 energy without entropy= -0.499348712808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4368485E-07 (-0.2951516E-05) number of electron 320.0000006 magnetization augmentation part 24.2881632 magnetization free energy = -0.499354063978E+03 energy without entropy= -0.499348713189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5695 2 -41.5695 3 -44.6542 4 -44.6542 5-100.0027 6 -95.9380 7-100.0027 8 -95.9380 9 -79.7980 10 -75.6039 11 -79.7980 12 -75.6039 13 -80.0283 14 -75.2195 15 -80.0283 16 -75.2195 17 -79.3418 18 -76.0949 19 -79.3418 20 -76.0949 21 -79.6656 22 -75.8597 23 -79.6656 24 -75.8597 25 -78.4437 26 -77.0278 27 -78.4437 28 -77.0278 29 -78.4512 30 -76.5569 31 -78.4512 32 -76.5569 33 -77.5266 34 -77.2525 35 -77.5266 36 -77.2525 37 -80.7349 38 -80.7272 39 -80.7349 40 -80.7272 41 -80.6185 42 -80.8695 43 -80.6185 44 -80.8695 45 -81.7452 46 -79.9209 47 -81.7452 48 -79.9209 49 -42.3815 50 -39.4279 51 -42.3815 52 -39.4279 53 -42.2189 54 -40.3239 55 -42.2189 56 -40.3239 57 -42.3306 58 -39.7938 59 -42.3306 60 -39.7938 61 -41.9384 62 -39.6570 63 -41.9384 64 -39.6570 65 -41.2990 66 -39.6032 67 -41.2990 68 -39.6032 69 -40.0420 70 -40.9612 71 -40.0420 72 -40.9612 73 -43.6183 74 -44.2085 75 -43.6183 76 -44.2085 77 -44.0033 78 -44.0237 79 -44.0033 80 -44.0237 81 -43.7313 82 -44.8769 83 -43.7313 84 -44.8769 85 -43.4525 86 -43.9818 87 -43.4525 88 -43.9818 89 -45.6301 90 -43.2770 91 -45.6301 92 -43.2770 93 -45.5388 94 -43.2263 95 -45.5388 96 -43.2263 E-fermi : -1.7606 XC(G=0): -4.2994 alpha+bet : -3.1374 Fermi energy: -1.7606184981 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289184 Edisp (eV): -5.29336 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 78803.90027 79099.94276-85640.78309 -359.31744 429.17196 210.22521 Hartree 83573.66336 83881.93341-77925.05720 -161.26909 205.64531 144.80215 E(xc) -1470.31169 -1470.07975 -1473.55343 -0.92128 1.19689 0.45140 Local ************************159202.24422 476.96920 -585.91397 -348.29248 n-local -843.59149 -836.34224 -854.95424 -3.03252 1.26011 0.75658 augment 206.39715 209.66518 219.89705 2.78259 -3.22467 -0.31654 Kinetic 6057.69619 6090.58499 6262.36466 44.65807 -47.74486 -7.87819 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70193 -6.59747 -5.80123 0.02802 0.03912 -0.00239 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-.356E-03 -.213E+02 0.535E+02 -.243E+03 0.233E+02 -.593E+02 0.249E+03 -.209E+01 0.585E+01 -.573E+01 0.358E-03 -.170E-03 -.103E-02 -.328E+02 0.222E+02 -.666E+01 0.390E+02 -.249E+02 0.271E+01 -.626E+01 0.266E+01 0.394E+01 0.302E-03 0.106E-03 -.313E-03 -.213E+02 0.535E+02 -.243E+03 0.233E+02 -.593E+02 0.249E+03 -.209E+01 0.585E+01 -.573E+01 0.358E-03 -.169E-03 -.103E-02 -.328E+02 0.222E+02 -.666E+01 0.390E+02 -.249E+02 0.271E+01 -.626E+01 0.266E+01 0.394E+01 0.302E-03 0.107E-03 -.313E-03 ----------------------------------------------------------------------------------------------- 0.176E+02 0.434E+02 0.131E+03 -.519E-12 0.398E-12 0.299E-12 -.176E+02 -.434E+02 -.131E+03 0.256E-02 -.164E-01 -.640E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99332 9.79997 15.12680 0.009908 -0.008555 -0.023561 3.38808 4.84968 15.12680 0.009908 -0.008555 -0.023561 6.98257 9.11296 21.20526 -0.034263 0.027073 -0.015386 3.37734 4.16267 21.20526 -0.034263 0.027073 -0.015386 3.20739 8.18689 18.95000 -0.009253 -0.007027 0.055132 3.81940 1.54985 12.61886 0.043954 0.023342 0.038017 6.81262 3.23660 18.95000 -0.009253 -0.007027 0.055132 0.21416 6.50015 12.61886 0.043954 0.023342 0.038017 0.85030 2.44188 18.73769 -0.006552 0.010203 -0.014987 6.33278 7.44964 12.32942 -0.043245 0.034353 -0.008115 4.45554 7.39218 18.73769 -0.006552 0.010203 -0.014987 2.72754 2.49935 12.32942 -0.043245 0.034353 -0.008115 3.31732 8.81572 20.37768 -0.027572 -0.014923 -0.009622 3.88907 0.40856 11.74258 -0.002535 -0.041337 -0.042554 6.92256 3.86542 20.37768 -0.027572 -0.014923 -0.009622 0.28383 5.35886 11.74258 -0.002535 -0.041337 -0.042554 3.05505 9.26336 17.99788 0.012888 -0.053560 0.057686 3.59034 1.00895 14.08467 -0.007640 0.005093 0.012197 6.66029 4.31307 17.99788 0.012888 -0.053560 0.057686 -0.01489 5.95925 14.08467 -0.007640 0.005093 0.012197 2.05566 7.25248 18.98634 0.020455 0.029399 -0.031846 5.12896 2.30757 12.69187 0.015271 0.004988 0.016807 5.66090 2.30218 18.98634 0.020455 0.029399 -0.031846 1.52372 7.25787 12.69187 0.015271 0.004988 0.016807 1.16711 0.68884 16.48422 0.001029 0.001379 0.008453 5.39612 8.83092 14.24515 0.009477 0.027352 0.031907 4.77235 5.63914 16.48422 0.001029 0.001379 0.008453 1.79088 3.88062 14.24515 0.009477 0.027352 0.031907 1.89460 5.16166 16.68910 0.015539 -0.000675 0.004938 4.86670 4.65227 13.83071 -0.011208 -0.005238 0.008507 5.49983 0.21136 16.68910 0.015539 -0.000675 0.004938 1.26147 9.60257 13.83071 -0.011208 -0.005238 0.008507 0.52301 7.75268 15.87620 0.004368 -0.013613 -0.011674 6.65864 1.92312 14.67217 0.033586 0.044324 -0.042155 4.12824 2.80238 15.87620 0.004368 -0.013613 -0.011674 3.05340 6.87342 14.67217 0.033586 0.044324 -0.042155 1.24653 0.62774 20.59731 0.024843 -0.010463 0.030775 1.33157 7.90467 21.93975 -0.026120 0.060845 0.022758 4.85176 5.57804 20.59731 0.024843 -0.010463 0.030775 4.93680 2.95437 21.93975 -0.026120 0.060845 0.022758 1.77825 5.44401 20.80329 0.024631 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0.024341 -0.020818 5.68477 5.06534 20.38765 -0.004270 -0.012035 0.000777 5.75450 3.26414 21.45082 0.027581 0.024341 -0.020818 0.97542 4.88143 20.56495 -0.025176 -0.008899 -0.019459 1.07645 3.23374 22.07588 -0.047254 0.003224 -0.066410 4.58066 9.83173 20.56495 -0.025176 -0.008899 -0.019459 4.68168 8.18403 22.07588 -0.047254 0.003224 -0.066410 1.94097 6.04560 19.99570 -0.007300 -0.008267 0.017259 1.79848 1.96439 21.59508 -0.008166 0.056231 0.051026 5.54621 1.09531 19.99570 -0.007300 -0.008267 0.017259 5.40372 6.91469 21.59508 -0.008166 0.056231 0.051026 2.71168 5.56273 23.46793 -0.009445 0.022377 0.034346 2.43323 3.11684 18.91081 -0.019882 0.001163 -0.006525 6.31692 0.61243 23.46793 -0.009445 0.022377 0.034346 6.03847 8.06713 18.91081 -0.019882 0.001163 -0.006525 0.09143 9.34819 23.82316 -0.012078 -0.002102 0.025286 0.44067 7.90701 18.91484 -0.007696 0.013225 0.016682 3.69666 4.39789 23.82316 -0.012078 -0.002102 0.025286 4.04590 2.95671 18.91484 -0.007696 0.013225 0.016682 ----------------------------------------------------------------------------------- total drift: -0.002455 0.002322 -0.000698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6474202144 eV energy without entropy= -504.6420694255 energy(sigma->0) = -504.64474482 d Force = 0.1712207E-02[ 0.143E-03, 0.328E-02] d Energy = 0.1695895E-02 0.163E-04 d Force = 0.1308954E+02[ 0.131E+02, 0.130E+02] d Ewald = 0.1308953E+02 0.125E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1400186E-02 (-0.1782671E+00) number of electron 320.0000005 magnetization augmentation part 24.2871527 magnetization free energy = -0.499352663835E+03 energy without entropy= -0.499347388587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3311807E-02 (-0.3611415E-02) number of electron 320.0000005 magnetization augmentation part 24.2885385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 0.9393 free energy = -0.499355975643E+03 energy without entropy= -0.499351054578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1577764E-03 (-0.6395968E-04) number of electron 320.0000005 magnetization augmentation part 24.2873626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 0.9448 1.9733 free energy = -0.499355817866E+03 energy without entropy= -0.499350450524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2116456E-05 (-0.5777156E-04) number of electron 320.0000005 magnetization augmentation part 24.2899447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 2.2292 0.8650 0.7131 free energy = -0.499355815750E+03 energy without entropy= -0.499351411491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1770144E-04 (-0.1469561E-04) number of electron 320.0000005 magnetization augmentation part 24.2871941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 2.3242 0.9521 0.9521 0.5215 free energy = -0.499355798048E+03 energy without entropy= -0.499350361081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4375073E-05 (-0.4883476E-05) number of electron 320.0000005 magnetization augmentation part 24.2871941 magnetization free energy = -0.499355793673E+03 energy without entropy= -0.499350769054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5717 2 -41.5717 3 -44.6540 4 -44.6540 5-100.0118 6 -95.9385 7-100.0118 8 -95.9385 9 -79.8095 10 -75.6046 11 -79.8095 12 -75.6046 13 -80.0363 14 -75.2131 15 -80.0363 16 -75.2131 17 -79.3500 18 -76.0965 19 -79.3500 20 -76.0965 21 -79.6741 22 -75.8639 23 -79.6741 24 -75.8639 25 -78.4500 26 -77.0296 27 -78.4500 28 -77.0296 29 -78.4513 30 -76.5618 31 -78.4513 32 -76.5618 33 -77.5283 34 -77.2526 35 -77.5283 36 -77.2526 37 -80.7360 38 -80.7263 39 -80.7360 40 -80.7263 41 -80.6248 42 -80.8706 43 -80.6248 44 -80.8706 45 -81.7416 46 -79.9255 47 -81.7416 48 -79.9255 49 -42.3896 50 -39.4307 51 -42.3896 52 -39.4307 53 -42.2304 54 -40.3361 55 -42.2304 56 -40.3361 57 -42.3314 58 -39.7972 59 -42.3314 60 -39.7972 61 -41.9327 62 -39.6616 63 -41.9327 64 -39.6616 65 -41.3035 66 -39.6027 67 -41.3035 68 -39.6027 69 -40.0372 70 -40.9664 71 -40.0372 72 -40.9664 73 -43.6247 74 -44.2072 75 -43.6247 76 -44.2072 77 -44.0109 78 -44.0161 79 -44.0109 80 -44.0161 81 -43.7354 82 -44.8575 83 -43.7354 84 -44.8575 85 -43.4680 86 -44.0005 87 -43.4680 88 -44.0005 89 -45.6260 90 -43.2754 91 -45.6260 92 -43.2754 93 -45.5337 94 -43.2382 95 -45.5337 96 -43.2382 E-fermi : -1.7579 XC(G=0): -4.2958 alpha+bet : -3.1374 Fermi energy: -1.7579212861 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4382 2.00000 2 -28.4201 2.00000 3 -26.4482 2.00000 4 -26.4395 2.00000 5 -25.7428 2.00000 6 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78798.85231 79095.91773-85638.55526 -360.89570 426.29682 211.60848 Hartree 83566.70871 83875.40943-77919.10236 -162.88985 204.96169 145.56822 E(xc) -1470.30913 -1470.07067 -1473.56345 -0.91857 1.18625 0.45742 Local ************************159193.56293 480.29924 -582.99442 -350.29467 n-local -843.52041 -836.35065 -855.03547 -3.02847 1.19898 0.76243 augment 206.39620 209.62895 219.92541 2.77594 -3.19234 -0.32895 Kinetic 6057.55899 6090.15712 6262.96181 44.52465 -47.18010 -8.09141 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70102 -6.59030 -5.79851 0.02807 0.03242 -0.00109 ------------------------------------------------------------------------------------- Total 2.90790 -1.24959 -2.86626 -0.10471 0.30930 -0.31957 in kB 2.51011 -1.07865 -2.47416 -0.09038 0.26698 -0.27585 external 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0.395E+01 0.254E-03 0.116E-03 0.153E-02 -.209E+02 0.535E+02 -.243E+03 0.229E+02 -.593E+02 0.249E+03 -.205E+01 0.585E+01 -.573E+01 0.136E-03 0.186E-03 -.147E-02 -.328E+02 0.223E+02 -.647E+01 0.391E+02 -.249E+02 0.250E+01 -.627E+01 0.267E+01 0.395E+01 0.254E-03 0.116E-03 0.153E-02 ----------------------------------------------------------------------------------------------- 0.175E+02 0.435E+02 0.130E+03 0.611E-12 0.284E-12 -.365E-11 -.176E+02 -.435E+02 -.131E+03 0.192E-01 0.509E-02 0.374E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99172 9.79998 15.12631 0.006361 -0.007816 -0.022219 3.38648 4.84969 15.12631 0.006361 -0.007816 -0.022219 6.98406 9.11200 21.20554 -0.031401 0.033453 -0.009175 3.37882 4.16170 21.20554 -0.031401 0.033453 -0.009175 3.20843 8.18689 18.95184 -0.011628 -0.000040 0.068341 3.81906 1.54855 12.61941 0.033890 -0.028541 -0.002336 6.81367 3.23659 18.95184 -0.011628 -0.000040 0.068341 0.21382 6.49885 12.61941 0.033890 -0.028541 -0.002336 0.85181 2.44230 18.73793 -0.030153 0.020754 -0.004079 6.33190 7.44702 12.32837 -0.044645 0.036479 -0.009308 4.45705 7.39260 18.73793 -0.030153 0.020754 -0.004079 2.72667 2.49672 12.32837 -0.044645 0.036479 -0.009308 3.31855 8.81582 20.38091 -0.018848 -0.034231 -0.029191 3.89010 0.40564 11.74392 -0.006166 -0.006055 -0.015656 6.92379 3.86553 20.38091 -0.018848 -0.034231 -0.029191 0.28486 5.35594 11.74392 -0.006166 -0.006055 -0.015656 3.05521 9.26490 18.00174 0.017582 -0.049266 0.048966 3.58926 1.00841 14.08510 -0.007252 0.007608 0.022764 6.66044 4.31461 18.00174 0.017582 -0.049266 0.048966 -0.01597 5.95870 14.08510 -0.007252 0.007608 0.022764 2.05593 7.25342 18.98792 0.042066 0.029644 -0.030100 5.12772 2.30676 12.69191 0.031722 0.014880 0.022609 5.66117 2.30312 18.98792 0.042066 0.029644 -0.030100 1.52248 7.25706 12.69191 0.031722 0.014880 0.022609 1.16492 0.68740 16.48584 -0.009389 0.002902 -0.005639 5.39672 8.82970 14.24285 0.021880 0.016350 0.054680 4.77015 5.63769 16.48584 -0.009389 0.002902 -0.005639 1.79148 3.87940 14.24285 0.021880 0.016350 0.054680 1.89229 5.16470 16.68568 0.006734 -0.006131 0.009364 4.86670 4.65021 13.83278 -0.007219 -0.005901 0.005840 5.49752 0.21441 16.68568 0.006734 -0.006131 0.009364 1.26146 9.60051 13.83278 -0.007219 -0.005901 0.005840 0.52267 7.75086 15.87668 -0.000815 -0.017630 -0.016069 6.66025 1.92267 14.67073 0.008037 0.037925 -0.049310 4.12790 2.80057 15.87668 -0.000815 -0.017630 -0.016069 3.05501 6.87296 14.67073 0.008037 0.037925 -0.049310 1.24825 0.62729 20.59837 0.004331 -0.002127 0.031308 1.33207 7.90425 21.94019 -0.009545 0.052880 0.010138 4.85348 5.57759 20.59837 0.004331 -0.002127 0.031308 4.93731 2.95395 21.94019 -0.009545 0.052880 0.010138 1.78019 5.44377 20.80360 0.006821 -0.005811 -0.014503 1.95931 2.82525 22.08620 0.013522 -0.023017 -0.051436 5.38543 0.49348 20.80360 0.006821 -0.005811 -0.014503 5.56454 7.77554 22.08620 0.013522 -0.023017 -0.051436 3.48298 5.06385 23.14735 0.010273 0.010710 -0.032581 3.26449 3.29798 19.41456 0.026749 -0.011167 -0.001637 7.08821 0.11356 23.14735 0.010273 0.010710 -0.032581 6.86972 8.24827 19.41456 0.026749 -0.011167 -0.001637 0.92510 1.34950 17.15877 -0.002903 0.008763 0.002250 5.71744 8.31584 13.40246 -0.007038 -0.032179 -0.036960 4.53033 6.29980 17.15877 -0.002903 0.008763 0.002250 2.11221 3.36554 13.40246 -0.007038 -0.032179 -0.036960 1.86881 0.13834 16.88112 0.009220 -0.014977 0.021465 4.71089 9.50515 13.98121 -0.017961 -0.005238 -0.024195 5.47405 5.08863 16.88112 0.009220 -0.014977 0.021465 1.10565 4.55485 13.98121 -0.017961 -0.005238 -0.024195 1.20848 4.50831 16.45578 -0.001179 0.017758 -0.018334 5.72533 5.16017 13.88405 -0.003075 -0.007831 -0.005593 4.81371 9.45860 16.45578 -0.001179 0.017758 -0.018334 2.12010 0.20987 13.88405 -0.003075 -0.007831 -0.005593 1.44280 6.02920 16.52608 0.030149 0.015265 0.037095 4.97661 3.87203 13.21022 0.004344 0.025749 0.000425 5.04803 1.07891 16.52608 0.030149 0.015265 0.037095 1.37138 8.82233 13.21022 0.004344 0.025749 0.000425 1.43916 7.87067 15.52906 -0.017732 -0.002326 -0.004531 6.07635 2.03288 13.81048 0.009560 -0.013391 0.014087 5.04439 2.92037 15.52906 -0.017732 -0.002326 -0.004531 2.47112 6.98318 13.81048 0.009560 -0.013391 0.014087 0.16636 7.06999 15.17663 0.001813 -0.011974 -0.005963 0.27969 2.41987 14.48904 -0.023571 -0.027343 -0.003786 3.77159 2.11970 15.17663 0.001813 -0.011974 -0.005963 3.88493 7.37016 14.48904 -0.023571 -0.027343 -0.003786 1.06621 1.21492 19.79440 -0.005814 -0.000444 0.020084 1.27806 6.95851 21.64459 -0.008352 -0.052396 0.025363 4.67145 6.16521 19.79440 -0.005814 -0.000444 0.020084 4.88330 2.00821 21.64459 -0.008352 -0.052396 0.025363 2.08083 0.11468 20.38910 0.008303 -0.015988 -0.003408 2.15038 8.21505 21.45141 0.008204 0.012461 -0.008382 5.68607 5.06498 20.38910 0.008303 -0.015988 -0.003408 5.75561 3.26476 21.45141 0.008204 0.012461 -0.008382 0.97652 4.88200 20.56461 -0.015226 -0.002495 -0.013217 1.07498 3.23776 22.06422 0.000971 -0.019429 -0.065717 4.58176 9.83229 20.56461 -0.015226 -0.002495 -0.013217 4.68021 8.18805 22.06422 0.000971 -0.019429 -0.065717 1.94246 6.04583 19.99745 -0.001980 0.004027 -0.003716 1.79911 1.96541 21.59846 -0.008951 0.015113 0.026936 5.54770 1.09554 19.99745 -0.001980 0.004027 -0.003716 5.40434 6.91571 21.59846 -0.008951 0.015113 0.026936 2.71309 5.56457 23.46552 -0.007450 0.022530 0.032648 2.43349 3.11722 18.91137 0.000677 0.006704 0.007553 6.31833 0.61427 23.46552 -0.007450 0.022530 0.032648 6.03872 8.06752 18.91137 0.000677 0.006704 0.007553 0.08857 9.34797 23.82467 -0.012970 0.004359 0.016796 0.44073 7.90872 18.91410 0.008054 0.007429 0.008329 3.69380 4.39768 23.82467 -0.012970 0.004359 0.016796 4.04596 2.95843 18.91410 0.008054 0.007429 0.008329 ----------------------------------------------------------------------------------- total drift: -0.001767 0.000413 -0.003720 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6498630952 eV energy without entropy= -504.6448384760 energy(sigma->0) = -504.64735079 d Force = 0.2443437E-02[ 0.197E-02, 0.292E-02] d Energy = 0.2442881E-02 0.556E-06 d Force = 0.6845101E+01[ 0.687E+01, 0.682E+01] d Ewald = 0.6845129E+01-0.281E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002443 1 .order -0.002443 -0.002919 -0.001968 (g-gl).g = 0.114E-01 g.g = 0.997E-02 gl.gl = 0.103E-01 g(Force) = 0.997E-02 g(Stress)= 0.000E+00 ortho = 0.307E-03 gamma = 1.10802 trial = 0.28320 opt step = 0.86912 (harmonic = 0.86912) maximal distance =0.01233077 next E = -504.651899 (d E = -0.00448) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1274680E-01 (-0.7622874E+00) number of electron 320.0000002 magnetization augmentation part 24.2852963 magnetization free energy = -0.499343051253E+03 energy without entropy= -0.499338085751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1411110E-01 (-0.1540943E-01) number of electron 320.0000002 magnetization augmentation part 24.2884709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.499357162357E+03 energy without entropy= -0.499352797283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6888350E-03 (-0.2726673E-03) number of electron 320.0000002 magnetization augmentation part 24.2859963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 0.9482 1.9991 free energy = -0.499356473522E+03 energy without entropy= -0.499351379141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6747789E-04 (-0.2551496E-03) number of electron 320.0000002 magnetization augmentation part 24.2896356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 2.2350 0.8303 0.8303 free energy = -0.499356406044E+03 energy without entropy= -0.499352723892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4524730E-04 (-0.5779176E-04) number of electron 320.0000002 magnetization augmentation part 24.2854172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2193 2.3374 0.9713 0.9713 0.5970 free energy = -0.499356360797E+03 energy without entropy= -0.499351114953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1320424E-04 (-0.1921123E-04) number of electron 320.0000002 magnetization augmentation part 24.2876032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 2.4326 1.0519 1.0519 0.7276 0.4876 free energy = -0.499356347593E+03 energy without entropy= -0.499351891439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1268709E-05 (-0.2204516E-05) number of electron 320.0000002 magnetization augmentation part 24.2876032 magnetization free energy = -0.499356346324E+03 energy without entropy= -0.499351617514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5762 2 -41.5762 3 -44.6535 4 -44.6535 5-100.0298 6 -95.9378 7-100.0298 8 -95.9378 9 -79.8322 10 -75.6033 11 -79.8322 12 -75.6033 13 -80.0531 14 -75.1969 15 -80.0531 16 -75.1969 17 -79.3664 18 -76.1010 19 -79.3664 20 -76.1010 21 -79.6910 22 -75.8707 23 -79.6910 24 -75.8707 25 -78.4622 26 -77.0322 27 -78.4622 28 -77.0322 29 -78.4486 30 -76.5716 31 -78.4486 32 -76.5716 33 -77.5317 34 -77.2514 35 -77.5317 36 -77.2514 37 -80.7383 38 -80.7246 39 -80.7383 40 -80.7246 41 -80.6384 42 -80.8725 43 -80.6384 44 -80.8725 45 -81.7362 46 -79.9344 47 -81.7362 48 -79.9344 49 -42.4054 50 -39.4353 51 -42.4054 52 -39.4353 53 -42.2536 54 -40.3607 55 -42.2536 56 -40.3607 57 -42.3308 58 -39.8042 59 -42.3308 60 -39.8042 61 -41.9187 62 -39.6707 63 -41.9187 64 -39.6707 65 -41.3122 66 -39.6011 67 -41.3122 68 -39.6011 69 -40.0268 70 -40.9774 71 -40.0268 72 -40.9774 73 -43.6371 74 -44.2038 75 -43.6371 76 -44.2038 77 -44.0261 78 -44.0003 79 -44.0261 80 -44.0003 81 -43.7436 82 -44.8121 83 -43.7436 84 -44.8121 85 -43.5004 86 -44.0393 87 -43.5004 88 -44.0393 89 -45.6190 90 -43.2704 91 -45.6190 92 -43.2704 93 -45.5239 94 -43.2622 95 -45.5239 96 -43.2622 E-fermi : -1.7514 XC(G=0): -4.2946 alpha+bet : -3.1374 Fermi energy: -1.7513815788 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4453 2.00000 2 -28.4272 2.00000 3 -26.4414 2.00000 4 -26.4325 2.00000 5 -25.7470 2.00000 6 -25.6788 2.00000 7 -25.5415 2.00000 8 -25.4961 2.00000 9 -25.4121 2.00000 10 -25.2212 2.00000 11 -25.0682 2.00000 12 -25.0615 2.00000 13 -24.6135 2.00000 14 -24.6126 2.00000 15 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-6.8879 2.00000 117 -6.8150 2.00000 118 -6.7451 2.00000 119 -6.7058 2.00000 120 -6.6960 2.00000 121 -6.6630 2.00000 122 -6.6447 2.00000 123 -6.4313 2.00000 124 -6.4204 2.00000 125 -6.2500 2.00000 126 -6.2455 2.00000 127 -6.1505 2.00000 128 -6.1351 2.00000 129 -6.1008 2.00000 130 -5.9961 2.00000 131 -5.9756 2.00000 132 -5.9440 2.00000 133 -5.3472 2.00000 134 -5.3115 2.00000 135 -5.2764 2.00000 136 -5.1877 2.00000 137 -4.9993 2.00000 138 -4.9546 2.00000 139 -4.8050 2.00000 140 -4.6949 2.00000 141 -4.4725 2.00000 142 -4.4322 2.00000 143 -4.3517 2.00000 144 -4.2336 2.00000 145 -4.2038 2.00000 146 -4.0928 2.00000 147 -3.8598 2.00000 148 -3.8406 2.00000 149 -3.7217 2.00000 150 -3.7124 2.00000 151 -3.6132 2.00000 152 -3.5901 2.00000 153 -3.4754 2.00000 154 -3.3653 2.00000 155 -2.3874 2.00000 156 -2.3270 2.00000 157 -2.1505 2.00000 158 -2.0528 2.00000 159 -1.8490 1.99425 160 -1.8214 1.95229 161 -1.7039 0.17894 162 -0.4833 0.00000 163 -0.0849 0.00000 164 0.1234 0.00000 165 0.6852 0.00000 166 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0.392E+02 -.251E+02 0.206E+01 -.629E+01 0.269E+01 0.398E+01 0.499E-03 0.151E-03 0.223E-03 ----------------------------------------------------------------------------------------------- 0.173E+02 0.438E+02 0.131E+03 0.533E-12 -.181E-12 -.435E-11 -.174E+02 -.438E+02 -.131E+03 0.333E-01 -.105E-02 0.720E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98841 9.80001 15.12528 -0.001129 -0.006120 -0.019307 3.38317 4.84972 15.12528 -0.001129 -0.006120 -0.019307 6.98714 9.11001 21.20613 -0.025698 0.046333 0.003133 3.38190 4.15971 21.20613 -0.025698 0.046333 0.003133 3.21060 8.18689 18.95565 -0.015966 0.014029 0.092943 3.81835 1.54586 12.62054 0.013087 -0.135575 -0.084551 6.81583 3.23659 18.95565 -0.015966 0.014029 0.092943 0.21312 6.49615 12.62054 0.013087 -0.135575 -0.084551 0.85494 2.44317 18.73842 -0.080581 0.043566 0.019583 6.33009 7.44159 12.32620 -0.049158 0.041686 -0.013232 4.46017 7.39347 18.73842 -0.080581 0.043566 0.019583 2.72485 2.49129 12.32620 -0.049158 0.041686 -0.013232 3.32110 8.81605 20.38758 -0.000375 -0.075252 -0.070792 3.89223 0.39960 11.74668 -0.013583 0.068157 0.041861 6.92633 3.86575 20.38758 -0.000375 -0.075252 -0.070792 0.28699 5.34990 11.74668 -0.013583 0.068157 0.041861 3.05553 9.26809 18.00972 0.027405 -0.040721 0.031594 3.58702 1.00728 14.08599 -0.006395 0.013140 0.043051 6.66076 4.31780 18.00972 0.027405 -0.040721 0.031594 -0.01821 5.95757 14.08599 -0.006395 0.013140 0.043051 2.05650 7.25536 18.99117 0.085289 0.028526 -0.026041 5.12515 2.30508 12.69198 0.067455 0.036493 0.034589 5.66173 2.30507 18.99117 0.085289 0.028526 -0.026041 1.51991 7.25538 12.69198 0.067455 0.036493 0.034589 1.16038 0.68440 16.48917 -0.031340 0.006474 -0.033385 5.39796 8.82718 14.23809 0.048155 -0.006765 0.101786 4.76562 5.63470 16.48917 -0.031340 0.006474 -0.033385 1.79273 3.87689 14.23809 0.048155 -0.006765 0.101786 1.88751 5.17101 16.67859 -0.010335 -0.020431 0.019880 4.86669 4.64595 13.83707 0.001669 -0.007690 0.000475 5.49274 0.22071 16.67859 -0.010335 -0.020431 0.019880 1.26145 9.59624 13.83707 0.001669 -0.007690 0.000475 0.52197 7.74711 15.87767 -0.010079 -0.026349 -0.025371 6.66358 1.92173 14.66774 -0.044573 0.023623 -0.062976 4.12720 2.79681 15.87767 -0.010079 -0.026349 -0.025371 3.05835 6.87202 14.66774 -0.044573 0.023623 -0.062976 1.25180 0.62637 20.60056 -0.038456 0.015527 0.033262 1.33313 7.90337 21.94111 0.023913 0.037483 -0.014267 4.85704 5.57666 20.60056 -0.038456 0.015527 0.033262 4.93836 2.95308 21.94111 0.023913 0.037483 -0.014267 1.78421 5.44327 20.80425 -0.031052 -0.043757 0.018553 1.95710 2.82967 22.08422 -0.098436 0.112321 -0.007548 5.38944 0.49297 20.80425 -0.031052 -0.043757 0.018553 5.56234 7.77997 22.08422 -0.098436 0.112321 -0.007548 3.48641 5.06458 23.14807 0.006325 -0.005405 -0.012294 3.26694 3.30218 19.41398 -0.056502 -0.015252 -0.026609 7.09164 0.11428 23.14807 0.006325 -0.005405 -0.012294 6.87217 8.25247 19.41398 -0.056502 -0.015252 -0.026609 0.92186 1.35039 17.15827 0.000336 0.011081 0.011859 5.71844 8.31201 13.39925 -0.004785 -0.035785 -0.059619 4.52709 6.30069 17.15827 0.000336 0.011081 0.011859 2.11320 3.36172 13.39925 -0.004785 -0.035785 -0.059619 1.86402 0.13659 16.88475 0.030598 -0.027070 0.037846 4.71093 9.49934 13.97764 -0.046157 0.026008 -0.045736 5.46925 5.08689 16.88475 0.030598 -0.027070 0.037846 1.10569 4.54905 13.97764 -0.046157 0.026008 -0.045736 1.19908 4.51625 16.45701 0.014290 0.027679 -0.018697 5.72465 5.15718 13.88686 -0.000872 -0.002214 -0.005142 4.80431 9.46655 16.45701 0.014290 0.027679 -0.018697 2.11941 0.20688 13.88686 -0.000872 -0.002214 -0.005142 1.43859 6.03690 16.52258 0.033357 0.014239 0.031258 4.97650 3.86974 13.21206 -0.001135 0.023447 0.001083 5.04383 1.08660 16.52258 0.033357 0.014239 0.031258 1.37126 8.82003 13.21206 -0.001135 0.023447 0.001083 1.43610 7.87307 15.52656 -0.014621 -0.002306 -0.006712 6.07751 2.03265 13.80834 0.020901 -0.018715 0.031404 5.04133 2.92277 15.52656 -0.014621 -0.002306 -0.006712 2.47227 6.98295 13.80834 0.020901 -0.018715 0.031404 0.16516 7.06700 15.17523 0.008886 -0.003964 0.004721 0.28239 2.41745 14.48462 0.013845 -0.005762 -0.011619 3.77039 2.11671 15.17523 0.008886 -0.003964 0.004721 3.88762 7.36774 14.48462 0.013845 -0.005762 -0.011619 1.06903 1.21364 19.79681 0.004485 -0.009212 0.026280 1.28069 6.95669 21.64598 -0.002302 -0.019465 0.030748 4.67426 6.16394 19.79681 0.004485 -0.009212 0.026280 4.88592 2.00639 21.64598 -0.002302 -0.019465 0.030748 2.08353 0.11393 20.39211 0.034391 -0.024153 -0.012180 2.15268 8.21633 21.45262 -0.030839 -0.011821 0.016840 5.68876 5.06423 20.39211 0.034391 -0.024153 -0.012180 5.75791 3.26604 21.45262 -0.030839 -0.011821 0.016840 0.97880 4.88317 20.56390 0.005736 0.011312 -0.000407 1.07193 3.24607 22.04011 0.111283 -0.073865 -0.061334 4.58403 9.83346 20.56390 0.005736 0.011312 -0.000407 4.67716 8.19636 22.04011 0.111283 -0.073865 -0.061334 1.94555 6.04631 20.00106 0.009239 0.030126 -0.047679 1.80040 1.96752 21.60544 -0.011594 -0.069832 -0.021483 5.55078 1.09601 20.00106 0.009239 0.030126 -0.047679 5.40563 6.91781 21.60544 -0.011594 -0.069832 -0.021483 2.71601 5.56837 23.46054 -0.003503 0.022895 0.029231 2.43401 3.11802 18.91254 0.043348 0.018537 0.036328 6.32125 0.61807 23.46054 -0.003503 0.022895 0.029231 6.03925 8.06832 18.91254 0.043348 0.018537 0.036328 0.08265 9.34753 23.82779 -0.014988 0.019228 -0.002365 0.44085 7.91227 18.91259 0.040460 -0.004430 -0.008964 3.68788 4.39724 23.82779 -0.014988 0.019228 -0.002365 4.04608 2.96197 18.91259 0.040460 -0.004430 -0.008964 ----------------------------------------------------------------------------------- total drift: -0.002673 -0.000321 -0.004707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6518183331 eV energy without entropy= -504.6470895235 energy(sigma->0) = -504.64945393 d Force = 0.1894979E-02[-0.281E-03, 0.407E-02] d Energy = 0.1955238E-02-0.603E-04 d Force = 0.1432800E+02[ 0.144E+02, 0.142E+02] d Ewald = 0.1432828E+02-0.277E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5061636E-04 (-0.8230974E-01) number of electron 320.0000002 magnetization augmentation part 24.2868945 magnetization free energy = -0.499356296976E+03 energy without entropy= -0.499351894955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1527069E-02 (-0.1667786E-02) number of electron 320.0000002 magnetization augmentation part 24.2864063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9456 0.9456 free energy = -0.499357824045E+03 energy without entropy= -0.499353199457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6862021E-04 (-0.2974320E-04) number of electron 320.0000002 magnetization augmentation part 24.2871828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 1.0137 1.7486 free energy = -0.499357755425E+03 energy without entropy= -0.499353295384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5266524E-05 (-0.2138503E-04) number of electron 320.0000002 magnetization augmentation part 24.2863492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 2.1066 0.9262 0.9262 free energy = -0.499357750158E+03 energy without entropy= -0.499352917672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1538570E-05 (-0.4784139E-05) number of electron 320.0000002 magnetization augmentation part 24.2863492 magnetization free energy = -0.499357751697E+03 energy without entropy= -0.499353404797E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5747 2 -41.5747 3 -44.6549 4 -44.6549 5-100.0340 6 -95.9376 7-100.0340 8 -95.9376 9 -79.8362 10 -75.6006 11 -79.8362 12 -75.6006 13 -80.0608 14 -75.2027 15 -80.0608 16 -75.2027 17 -79.3684 18 -76.0986 19 -79.3684 20 -76.0986 21 -79.6978 22 -75.8700 23 -79.6978 24 -75.8700 25 -78.4639 26 -77.0289 27 -78.4639 28 -77.0289 29 -78.4466 30 -76.5724 31 -78.4466 32 -76.5724 33 -77.5298 34 -77.2494 35 -77.5298 36 -77.2494 37 -80.7424 38 -80.7267 39 -80.7424 40 -80.7267 41 -80.6444 42 -80.8737 43 -80.6444 44 -80.8737 45 -81.7349 46 -79.9383 47 -81.7349 48 -79.9383 49 -42.4072 50 -39.4277 51 -42.4072 52 -39.4277 53 -42.2540 54 -40.3594 55 -42.2540 56 -40.3594 57 -42.3299 58 -39.8041 59 -42.3299 60 -39.8041 61 -41.9123 62 -39.6720 63 -41.9123 64 -39.6720 65 -41.3126 66 -39.6017 67 -41.3126 68 -39.6017 69 -40.0221 70 -40.9777 71 -40.0221 72 -40.9777 73 -43.6435 74 -44.2029 75 -43.6435 76 -44.2029 77 -44.0303 78 -44.0015 79 -44.0303 80 -44.0015 81 -43.7513 82 -44.8112 83 -43.7513 84 -44.8112 85 -43.5084 86 -44.0456 87 -43.5084 88 -44.0456 89 -45.6153 90 -43.2750 91 -45.6153 92 -43.2750 93 -45.5222 94 -43.2679 95 -45.5223 96 -43.2679 E-fermi : -1.7517 XC(G=0): -4.2877 alpha+bet : -3.1374 Fermi energy: -1.7517119104 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4522 2.00000 2 -28.4341 2.00000 3 -26.4394 2.00000 4 -26.4304 2.00000 5 -25.7509 2.00000 6 -25.6826 2.00000 7 -25.5431 2.00000 8 -25.4982 2.00000 9 -25.4181 2.00000 10 -25.2258 2.00000 11 -25.0724 2.00000 12 -25.0654 2.00000 13 -24.6182 2.00000 14 -24.6177 2.00000 15 -24.3529 2.00000 16 -24.3311 2.00000 17 -24.3201 2.00000 18 -24.3045 2.00000 19 -24.2906 2.00000 20 -24.2835 2.00000 21 -24.0778 2.00000 22 -23.9615 2.00000 23 -23.2650 2.00000 24 -23.2363 2.00000 25 -23.1490 2.00000 26 -23.1438 2.00000 27 -22.1440 2.00000 28 -22.1429 2.00000 29 -21.7692 2.00000 30 -21.7622 2.00000 31 -21.5665 2.00000 32 -21.4853 2.00000 33 -21.2284 2.00000 34 -21.1253 2.00000 35 -20.2826 2.00000 36 -20.2202 2.00000 37 -20.2085 2.00000 38 -20.1756 2.00000 39 -20.0207 2.00000 40 -19.9565 2.00000 41 -14.8117 2.00000 42 -14.3885 2.00000 43 -14.2982 2.00000 44 -14.2851 2.00000 45 -13.8317 2.00000 46 -13.7105 2.00000 47 -13.3927 2.00000 48 -13.2734 2.00000 49 -13.1107 2.00000 50 -12.9711 2.00000 51 -12.9258 2.00000 52 -12.8089 2.00000 53 -12.7346 2.00000 54 -12.6195 2.00000 55 -12.0589 2.00000 56 -11.8639 2.00000 57 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-2.0546 2.00000 159 -1.8507 1.99487 160 -1.8230 1.95627 161 -1.7022 0.16167 162 -0.4819 0.00000 163 -0.0855 0.00000 164 0.1275 0.00000 165 0.6890 0.00000 166 1.0659 0.00000 167 1.4473 0.00000 168 1.6782 0.00000 169 1.8364 0.00000 170 1.9209 0.00000 171 1.9472 0.00000 172 2.1634 0.00000 173 2.3941 0.00000 174 2.4626 0.00000 175 2.6774 0.00000 176 2.6897 0.00000 177 2.8150 0.00000 178 2.8655 0.00000 179 2.8969 0.00000 180 2.9528 0.00000 181 2.9589 0.00000 182 3.0637 0.00000 183 3.1410 0.00000 184 3.1916 0.00000 185 3.2361 0.00000 186 3.4200 0.00000 187 3.4811 0.00000 188 3.6515 0.00000 189 3.7072 0.00000 190 3.7610 0.00000 191 3.8396 0.00000 192 3.9492 0.00000 193 3.9842 0.00000 194 4.1463 0.00000 195 4.1592 0.00000 196 4.2206 0.00000 197 4.3033 0.00000 198 4.3304 0.00000 199 4.4581 0.00000 200 4.5009 0.00000 201 4.6566 0.00000 202 4.7540 0.00000 203 4.8785 0.00000 204 4.9616 0.00000 205 5.0468 0.00000 206 5.1574 0.00000 207 5.1785 0.00000 208 5.2217 0.00000 209 5.2504 0.00000 210 5.3174 0.00000 211 5.3690 0.00000 212 5.4168 0.00000 213 5.4803 0.00000 214 5.5516 0.00000 215 5.6388 0.00000 216 5.6465 0.00000 217 5.7359 0.00000 218 5.7726 0.00000 219 5.7777 0.00000 220 5.8851 0.00000 221 5.9240 0.00000 222 5.9377 0.00000 223 5.9660 0.00000 224 6.0080 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4453 2.00000 2 -28.4363 2.00000 3 -26.4368 2.00000 4 -26.4323 2.00000 5 -25.7355 2.00000 6 -25.7013 2.00000 7 -25.5370 2.00000 8 -25.5133 2.00000 9 -25.3704 2.00000 10 -25.2721 2.00000 11 -25.0840 2.00000 12 -25.0796 2.00000 13 -24.6791 2.00000 14 -24.6679 2.00000 15 -24.3704 2.00000 16 -24.3594 2.00000 17 -24.3465 2.00000 18 -24.3357 2.00000 19 -24.1768 2.00000 20 -24.1496 2.00000 21 -24.0461 2.00000 22 -23.9696 2.00000 23 -23.2606 2.00000 24 -23.2464 2.00000 25 -23.1460 2.00000 26 -23.1437 2.00000 27 -22.1407 2.00000 28 -22.1404 2.00000 29 -21.7966 2.00000 30 -21.7959 2.00000 31 -21.5219 2.00000 32 -21.4810 2.00000 33 -21.1958 2.00000 34 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-0.003294 0.017709 -0.001371 1.43502 7.87385 15.52571 -0.012806 -0.002299 -0.008232 6.07799 2.03249 13.80778 0.017827 -0.018010 0.025840 5.04026 2.92356 15.52571 -0.012806 -0.002299 -0.008232 2.47275 6.98278 13.80778 0.017827 -0.018010 0.025840 0.16480 7.06599 15.17479 0.009486 -0.003963 0.004240 0.28334 2.41662 14.48311 0.020920 -0.000892 -0.013843 3.77003 2.11570 15.17479 0.009486 -0.003963 0.004240 3.88858 7.36692 14.48311 0.020920 -0.000892 -0.013843 1.06998 1.21318 19.79772 0.005997 -0.008596 0.024714 1.28155 6.95600 21.64658 0.000482 -0.000611 0.034026 4.67522 6.16347 19.79772 0.005997 -0.008596 0.024714 4.88678 2.00570 21.64658 0.000482 -0.000611 0.034026 2.08458 0.11357 20.39304 0.029891 -0.019662 -0.011371 2.15330 8.21670 21.45310 -0.035271 -0.016864 0.020212 5.68981 5.06387 20.39304 0.029891 -0.019662 -0.011371 5.75853 3.26641 21.45310 -0.035271 -0.016864 0.020212 0.97957 4.88360 20.56366 0.007820 0.012214 0.001794 1.07143 3.24848 22.03185 0.101510 -0.070114 -0.060844 4.58481 9.83390 20.56366 0.007820 0.012214 0.001794 4.67667 8.19877 22.03185 0.101510 -0.070114 -0.060844 1.94661 6.04660 20.00203 0.010357 0.031742 -0.052309 1.80077 1.96790 21.60765 -0.009290 -0.074638 -0.024709 5.55184 1.09631 20.00203 0.010357 0.031742 -0.052309 5.40601 6.91819 21.60765 -0.009290 -0.074638 -0.024709 2.71696 5.56973 23.45902 0.005278 0.018467 0.024271 2.43439 3.11837 18.91309 0.038845 0.017994 0.032655 6.32220 0.61943 23.45902 0.005278 0.018467 0.024271 6.03962 8.06867 18.91309 0.038845 0.017994 0.032655 0.08062 9.34747 23.82881 -0.014781 0.022679 -0.008072 0.44107 7.91342 18.91205 0.040797 -0.004800 -0.009773 3.68585 4.39718 23.82881 -0.014781 0.022679 -0.008072 4.04631 2.96312 18.91205 0.040797 -0.004800 -0.009773 ----------------------------------------------------------------------------------- total drift: -0.001023 -0.006586 0.007060 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6535788295 eV energy without entropy= -504.6492319292 energy(sigma->0) = -504.65140538 d Force = 0.1738117E-02[ 0.162E-02, 0.185E-02] d Energy = 0.1760496E-02-0.224E-04 d Force = 0.3718131E+01[ 0.373E+01, 0.370E+01] d Ewald = 0.3718133E+01-0.152E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001760 1 .order -0.001738 -0.001855 -0.001621 (g-gl).g = 0.202E-01 g.g = 0.204E-01 gl.gl = 0.997E-02 g(Force) = 0.204E-01 g(Stress)= 0.000E+00 ortho =-0.480E-03 gamma = 2.02946 trial = 0.09547 opt step = 0.38189 (harmonic = 0.75840) maximal distance =0.01114221 next E = -504.659185 (d E = -0.00737) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1013024E-01 (-0.7386542E+00) number of electron 320.0000002 magnetization augmentation part 24.2866017 magnetization free energy = -0.499347619916E+03 energy without entropy= -0.499343953897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1354619E-01 (-0.1486385E-01) number of electron 320.0000002 magnetization augmentation part 24.2864855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 0.9488 free energy = -0.499361166104E+03 energy without entropy= -0.499357100563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6573382E-03 (-0.2709235E-03) number of electron 320.0000002 magnetization augmentation part 24.2873674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 1.0148 1.7364 free energy = -0.499360508766E+03 energy without entropy= -0.499356634362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1066875E-03 (-0.1908910E-03) number of electron 320.0000002 magnetization augmentation part 24.2864637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 2.1483 0.9811 0.9811 free energy = -0.499360402079E+03 energy without entropy= -0.499356118475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4574282E-05 (-0.3843330E-04) number of electron 320.0000002 magnetization augmentation part 24.2878720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 2.4346 1.0306 1.0306 0.7605 free energy = -0.499360406653E+03 energy without entropy= -0.499356601958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6110644E-05 (-0.6262710E-05) number of electron 320.0000002 magnetization augmentation part 24.2878720 magnetization free energy = -0.499360412764E+03 energy without entropy= -0.499356179909E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5662 2 -41.5662 3 -44.6585 4 -44.6585 5-100.0439 6 -95.9328 7-100.0439 8 -95.9328 9 -79.8452 10 -75.5817 11 -79.8452 12 -75.5817 13 -80.0863 14 -75.2117 15 -80.0863 16 -75.2117 17 -79.3685 18 -76.0925 19 -79.3685 20 -76.0925 21 -79.7123 22 -75.8541 23 -79.7123 24 -75.8541 25 -78.4643 26 -77.0138 27 -78.4643 28 -77.0138 29 -78.4299 30 -76.5714 31 -78.4299 32 -76.5714 33 -77.5213 34 -77.2365 35 -77.5213 36 -77.2365 37 -80.7523 38 -80.7324 39 -80.7523 40 -80.7324 41 -80.6633 42 -80.8762 43 -80.6633 44 -80.8762 45 -81.7365 46 -79.9472 47 -81.7365 48 -79.9472 49 -42.4066 50 -39.3996 51 -42.4066 52 -39.3996 53 -42.2502 54 -40.3518 55 -42.2502 56 -40.3518 57 -42.3211 58 -39.8008 59 -42.3211 60 -39.8008 61 -41.8841 62 -39.6717 63 -41.8841 64 -39.6717 65 -41.3096 66 -39.5990 67 -41.3096 68 -39.5990 69 -40.0039 70 -40.9728 71 -40.0039 72 -40.9728 73 -43.6605 74 -44.2002 75 -43.6605 76 -44.2002 77 -44.0395 78 -44.0046 79 -44.0395 80 -44.0046 81 -43.7737 82 -44.8029 83 -43.7737 84 -44.8029 85 -43.5293 86 -44.0633 87 -43.5293 88 -44.0633 89 -45.6089 90 -43.2859 91 -45.6089 92 -43.2859 93 -45.5203 94 -43.2806 95 -45.5203 96 -43.2806 E-fermi : -1.7486 XC(G=0): -4.2867 alpha+bet : -3.1374 Fermi energy: -1.7486434280 k-point 1 : 0.0000 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----------------------------------------------------------------------------------- total drift: -0.001381 -0.000828 0.004219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6572570473 eV energy without entropy= -504.6530241924 energy(sigma->0) = -504.65514062 d Force = 0.3619825E-02[ 0.238E-02, 0.486E-02] d Energy = 0.3678218E-02-0.584E-04 d Force = 0.1131281E+02[ 0.114E+02, 0.112E+02] d Ewald = 0.1131289E+02-0.739E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5241742E-01 (-0.2950171E+01) number of electron 320.0000001 magnetization augmentation part 24.2845262 magnetization free energy = -0.499307989235E+03 energy without entropy= -0.499305536507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5387681E-01 (-0.5919107E-01) number of electron 320.0000000 magnetization augmentation part 24.2878713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9530 0.9530 free energy = -0.499361866043E+03 energy without entropy= -0.499359177120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2649332E-02 (-0.1079832E-02) number of electron 320.0000000 magnetization augmentation part 24.2860467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 1.0153 1.7230 free energy = -0.499359216711E+03 energy without entropy= -0.499356364448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5003302E-03 (-0.7417165E-03) number of electron 320.0000000 magnetization augmentation part 24.2862324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.1571 0.9830 0.9830 free energy = -0.499358716381E+03 energy without entropy= -0.499355948866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9419742E-05 (-0.1438815E-03) number of electron 320.0000000 magnetization augmentation part 24.2853740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 2.4581 1.0506 1.0506 0.8248 free energy = -0.499358725800E+03 energy without entropy= -0.499355619107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3315349E-04 (-0.2075785E-04) number of electron 320.0000000 magnetization augmentation part 24.2860184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.4727 1.4396 1.0558 0.9676 0.9676 free energy = -0.499358758954E+03 energy without entropy= -0.499355870945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3188583E-05 (-0.2592287E-05) number of electron 320.0000000 magnetization augmentation part 24.2860184 magnetization free energy = -0.499358762143E+03 energy without entropy= -0.499355634470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5495 2 -41.5495 3 -44.6635 4 -44.6635 5-100.0640 6 -95.9263 7-100.0640 8 -95.9263 9 -79.8628 10 -75.5516 11 -79.8628 12 -75.5516 13 -80.1339 14 -75.2371 15 -80.1339 16 -75.2371 17 -79.3707 18 -76.0786 19 -79.3707 20 -76.0786 21 -79.7432 22 -75.8316 23 -79.7432 24 -75.8316 25 -78.4646 26 -76.9850 27 -78.4646 28 -76.9850 29 -78.3986 30 -76.5710 31 -78.3986 32 -76.5710 33 -77.5039 34 -77.2129 35 -77.5039 36 -77.2129 37 -80.7704 38 -80.7421 39 -80.7704 40 -80.7421 41 -80.6972 42 -80.8747 43 -80.6972 44 -80.8747 45 -81.7347 46 -79.9637 47 -81.7347 48 -79.9637 49 -42.4045 50 -39.3464 51 -42.4045 52 -39.3464 53 -42.2420 54 -40.3362 55 -42.2420 56 -40.3362 57 -42.2989 58 -39.7950 59 -42.2989 60 -39.7950 61 -41.8281 62 -39.6731 63 -41.8281 64 -39.6731 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-0.094452 5.40937 6.92157 21.62754 0.004997 -0.099081 -0.041570 2.72550 5.58199 23.44540 0.084383 -0.023394 -0.017206 2.43775 3.12152 18.91805 0.002870 0.013580 0.002475 6.33074 0.63170 23.44540 0.084383 -0.023394 -0.017206 6.04299 8.07181 18.91805 0.002870 0.013580 0.002475 0.06237 9.34696 23.83799 -0.013823 0.065619 -0.071379 0.44311 7.92379 18.90717 0.044363 -0.008108 -0.016611 3.66761 4.39667 23.83799 -0.013823 0.065619 -0.071379 4.04834 2.97349 18.90717 0.044363 -0.008108 -0.016611 ----------------------------------------------------------------------------------- total drift: 0.000669 -0.005578 0.002230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6574177920 eV energy without entropy= -504.6542901190 energy(sigma->0) = -504.65585396 d Force = 0.7024530E-05[-0.474E-02, 0.475E-02] d Energy = 0.1607447E-03-0.154E-03 d Force = 0.2333401E+02[ 0.238E+02, 0.229E+02] d Ewald = 0.2333518E+02-0.117E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1078733E-01 (-0.7337526E+00) number of electron 320.0000002 magnetization augmentation part 24.2878787 magnetization free energy = -0.499347971624E+03 energy without entropy= -0.499344243964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1355497E-01 (-0.1491796E-01) number of electron 320.0000002 magnetization augmentation part 24.2894618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9327 0.9327 free energy = -0.499361526599E+03 energy without entropy= -0.499357979324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6563478E-03 (-0.2722618E-03) number of electron 320.0000002 magnetization augmentation part 24.2867432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 1.0200 1.7157 free energy = -0.499360870251E+03 energy without entropy= -0.499357122087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1020923E-03 (-0.1952165E-03) number of electron 320.0000002 magnetization augmentation part 24.2870082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.1356 0.9758 0.9758 free energy = -0.499360768159E+03 energy without entropy= -0.499357409841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.8065294E-05 (-0.3821891E-04) number of electron 320.0000002 magnetization augmentation part 24.2858935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 2.4409 1.0290 1.0290 0.7805 free energy = -0.499360776224E+03 energy without entropy= -0.499356997101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1186940E-04 (-0.6262362E-05) number of electron 320.0000002 magnetization augmentation part 24.2869222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 2.4634 1.0977 1.0977 0.8003 0.8003 free energy = -0.499360788094E+03 energy without entropy= -0.499357338432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1235567E-05 (-0.7281190E-06) number of electron 320.0000002 magnetization augmentation part 24.2869222 magnetization free energy = -0.499360789329E+03 energy without entropy= -0.499357123352E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5558 2 -41.5558 3 -44.6633 4 -44.6633 5-100.0567 6 -95.9296 7-100.0567 8 -95.9296 9 -79.8566 10 -75.5672 11 -79.8566 12 -75.5672 13 -80.1120 14 -75.2249 15 -80.1120 16 -75.2249 17 -79.3723 18 -76.0843 19 -79.3723 20 -76.0843 21 -79.7309 22 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----------------------------------------------------------------------------------- total drift: 0.006040 -0.000736 -0.000631 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6585799830 eV energy without entropy= -504.6549140056 energy(sigma->0) = -504.65674699 d Force = 0.1061616E-02[-0.242E-03, 0.237E-02] d Energy = 0.1162191E-02-0.101E-03 d Force =-0.1176789E+02[-0.117E+02,-0.119E+02] d Ewald =-0.1176806E+02 0.171E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3181183E-02 (-0.3817884E+00) number of electron 320.0000002 magnetization augmentation part 24.2878807 magnetization free energy = -0.499357606910E+03 energy without entropy= -0.499354343780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7053565E-02 (-0.7702976E-02) number of electron 320.0000002 magnetization augmentation part 24.2886010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 0.9497 free energy = -0.499364660475E+03 energy without entropy= -0.499361698330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3788403E-03 (-0.1338023E-03) number of electron 320.0000002 magnetization augmentation part 24.2883383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 1.0008 1.8400 free energy = -0.499364281635E+03 energy without entropy= -0.499361082181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6449603E-04 (-0.1110178E-03) number of electron 320.0000002 magnetization augmentation part 24.2893311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 2.1826 0.9455 0.9455 free energy = -0.499364217139E+03 energy without entropy= -0.499361192401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5579059E-06 (-0.2042591E-04) number of electron 320.0000002 magnetization augmentation part 24.2885004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 2.4199 1.0349 1.0349 0.8429 free energy = -0.499364217697E+03 energy without entropy= -0.499360967486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3286481E-05 (-0.3478388E-05) number of electron 320.0000002 magnetization augmentation part 24.2885004 magnetization free energy = -0.499364220983E+03 energy without entropy= -0.499361119743E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5558 2 -41.5558 3 -44.6647 4 -44.6647 5-100.0599 6 -95.9299 7-100.0599 8 -95.9299 9 -79.8622 10 -75.5806 11 -79.8622 12 -75.5806 13 -80.1229 14 -75.2128 15 -80.1229 16 -75.2128 17 -79.3781 18 -76.0834 19 -79.3781 20 -76.0834 21 -79.7292 22 -75.8436 23 -79.7292 24 -75.8436 25 -78.4692 26 -76.9964 27 -78.4692 28 -76.9964 29 -78.4059 30 -76.5743 31 -78.4059 32 -76.5743 33 -77.5089 34 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0.262E-03 0.171E-03 0.102E-02 -.176E+02 0.539E+02 -.244E+03 0.193E+02 -.597E+02 0.249E+03 -.171E+01 0.585E+01 -.580E+01 0.216E-03 0.118E-03 -.849E-03 -.330E+02 0.226E+02 -.525E+01 0.393E+02 -.253E+02 0.121E+01 -.629E+01 0.270E+01 0.401E+01 0.262E-03 0.171E-03 0.102E-02 ----------------------------------------------------------------------------------------------- 0.173E+02 0.422E+02 0.132E+03 0.178E-12 -.796E-12 0.278E-11 -.172E+02 -.422E+02 -.132E+03 -.955E-02 -.714E-02 0.243E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97818 9.79986 15.12126 -0.023551 0.006500 -0.005312 3.37295 4.84957 15.12126 -0.023551 0.006500 -0.005312 6.99519 9.10650 21.20825 -0.016291 0.055148 0.024425 3.38995 4.15620 21.20825 -0.016291 0.055148 0.024425 3.21693 8.18826 18.97072 0.012751 0.049176 -0.023945 3.81614 1.53401 12.62102 -0.011255 0.071832 0.018297 6.82216 3.23796 18.97072 0.012751 0.049176 -0.023945 0.21090 6.48431 12.62102 -0.011255 0.071832 0.018297 0.85992 2.44799 18.74155 -0.070490 0.017447 0.085338 6.32318 7.42622 12.31900 0.026663 -0.039973 -0.017985 4.46516 7.39829 18.74155 -0.070490 0.017447 0.085338 2.71795 2.47592 12.31900 0.026663 -0.039973 -0.017985 3.32907 8.81264 20.40451 0.037325 -0.084238 -0.004156 3.89798 0.38359 11.75612 -0.017580 0.009530 -0.008733 6.93430 3.86235 20.40451 0.037325 -0.084238 -0.004156 0.29275 5.33389 11.75612 -0.017580 0.009530 -0.008733 3.05790 9.27611 18.03505 0.020347 0.052711 -0.037201 3.58005 1.00438 14.09048 0.002303 0.002753 -0.010364 6.66313 4.32581 18.03505 0.020347 0.052711 -0.037201 -0.02518 5.95467 14.09048 0.002303 0.002753 -0.010364 2.06210 7.26176 19.00011 0.029805 -0.071878 0.028080 5.12023 2.30135 12.69369 -0.016202 -0.015520 0.000945 5.66734 2.31146 19.00011 0.029805 -0.071878 0.028080 1.51499 7.25164 12.69369 -0.016202 -0.015520 0.000945 1.14551 0.67538 16.49785 0.012268 -0.023236 0.013007 5.40378 8.81924 14.22845 -0.012446 -0.015369 0.003422 4.75074 5.62567 16.49785 0.012268 -0.023236 0.013007 1.79855 3.86894 14.22845 -0.012446 -0.015369 0.003422 1.87247 5.18915 16.65863 -0.012042 -0.003563 0.068077 4.86694 4.63295 13.85002 0.018881 0.013844 -0.001544 5.47770 0.23885 16.65863 -0.012042 -0.003563 0.068077 1.26171 9.58324 13.85002 0.018881 0.013844 -0.001544 0.51927 7.73449 15.87949 -0.007218 -0.009139 -0.005869 6.67117 1.91972 14.65611 -0.013576 -0.001908 0.016383 4.12450 2.78420 15.87949 -0.007218 -0.009139 -0.005869 3.06593 6.87001 14.65611 -0.013576 -0.001908 0.016383 1.26071 0.62414 20.60886 -0.003893 -0.014204 0.024465 1.33755 7.90155 21.94282 0.001706 -0.045609 -0.016534 4.86594 5.57443 20.60886 -0.003893 -0.014204 0.024465 4.94279 2.95125 21.94282 0.001706 -0.045609 -0.016534 1.79436 5.43969 20.80719 -0.045598 0.017893 0.000743 1.94539 2.84884 22.07792 -0.029673 0.011107 -0.022133 5.39960 0.48940 20.80719 -0.045598 0.017893 0.000743 5.55063 7.79913 22.07792 -0.029673 0.011107 -0.022133 3.49646 5.06651 23.15033 -0.043607 0.000885 0.037954 3.27164 3.31403 19.41091 0.008425 -0.016717 -0.010654 7.10170 0.11621 23.15033 -0.043607 0.000885 0.037954 6.87687 8.26432 19.41091 0.008425 -0.016717 -0.010654 0.91222 1.35345 17.15727 0.015256 -0.018184 -0.008211 5.72127 8.29878 13.38689 -0.000638 -0.004614 0.005323 4.51745 6.30375 17.15727 0.015256 -0.018184 -0.008211 2.11604 3.34849 13.38689 -0.000638 -0.004614 0.005323 1.85072 0.13035 16.89743 -0.015450 0.017431 0.015049 4.70905 9.48301 13.96477 0.013360 -0.006126 -0.010364 5.45596 5.08064 16.89743 -0.015450 0.017431 0.015049 1.10381 4.53271 13.96477 0.013360 -0.006126 -0.010364 1.17152 4.54155 16.45959 0.012703 0.013984 -0.037082 5.72258 5.14820 13.89517 0.010486 0.019205 0.005375 4.77675 9.49184 16.45959 0.012703 0.013984 -0.037082 2.11735 0.19790 13.89517 0.010486 0.019205 0.005375 1.42774 6.06063 16.51353 0.041544 -0.000947 0.012796 4.97595 3.86365 13.21750 -0.017046 -0.017199 -0.011376 5.03298 1.11034 16.51353 0.041544 -0.000947 0.012796 1.37072 8.81395 13.21750 -0.017046 -0.017199 -0.011376 1.42621 7.88018 15.51863 -0.011599 -0.004497 -0.013902 6.08187 2.03102 13.80317 -0.009133 -0.012862 -0.019811 5.03144 2.92989 15.51863 -0.011599 -0.004497 -0.013902 2.47664 6.98132 13.80317 -0.009133 -0.012862 -0.019811 0.16203 7.05780 15.17125 0.011118 -0.008042 0.001791 0.29171 2.41020 14.47057 0.032581 0.011199 -0.020183 3.76727 2.10751 15.17125 0.011118 -0.008042 0.001791 3.89694 7.36049 14.47057 0.032581 0.011199 -0.020183 1.07784 1.20937 19.80529 0.014098 -0.003448 0.014956 1.28866 6.95143 21.65196 0.016471 0.074952 0.037165 4.68308 6.15966 19.80529 0.014098 -0.003448 0.014956 4.89390 2.00114 21.65196 0.016471 0.074952 0.037165 2.09312 0.11073 20.40060 -0.009641 0.016481 0.000089 2.15775 8.21924 21.45737 -0.041570 -0.049392 0.031908 5.69835 5.06102 20.40060 -0.009641 0.016481 0.000089 5.76298 3.26894 21.45737 -0.041570 -0.049392 0.031908 0.98610 4.88735 20.56189 0.010013 0.011382 0.014631 1.06824 3.26730 21.96435 0.005126 -0.041002 -0.063520 4.59134 9.83765 20.56189 0.010013 0.011382 0.014631 4.67348 8.21760 21.96435 0.005126 -0.041002 -0.063520 1.95539 6.04940 20.00916 0.013951 0.029481 -0.063205 1.80381 1.97003 21.62521 0.011721 -0.036798 -0.009606 5.56062 1.09910 20.00916 0.013951 0.029481 -0.063205 5.40905 6.92033 21.62521 0.011721 -0.036798 -0.009606 2.72519 5.58070 23.44673 0.036922 0.005551 0.003970 2.43755 3.12135 18.91767 -0.009528 0.009671 -0.006872 6.33043 0.63041 23.44673 0.036922 0.005551 0.003970 6.04279 8.07165 18.91767 -0.009528 0.009671 -0.006872 0.06405 9.34747 23.83665 -0.007789 0.030169 -0.029519 0.44331 7.92270 18.90752 0.029993 -0.003864 -0.006108 3.66928 4.39717 23.83665 -0.007789 0.030169 -0.029519 4.04855 2.97240 18.90752 0.029993 -0.003864 -0.006108 ----------------------------------------------------------------------------------- total drift: 0.002273 0.000637 -0.004276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6626682250 eV energy without entropy= -504.6595669850 energy(sigma->0) = -504.66111761 d Force = 0.4099570E-02[ 0.287E-02, 0.533E-02] d Energy = 0.4088242E-02 0.113E-04 d Force = 0.7504587E+01[ 0.756E+01, 0.745E+01] d Ewald = 0.7504564E+01 0.228E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004088 1 .order -0.004100 -0.005332 -0.002867 (g-gl).g = 0.208E-01 g.g = 0.262E-01 gl.gl = 0.204E-01 g(Force) = 0.262E-01 g(Stress)= 0.000E+00 ortho = 0.845E-03 gamma = 1.01886 trial = 0.19728 opt step = 0.42677 (harmonic = 0.42677) maximal distance =0.01296295 next E = -504.664347 (d E = -0.00577) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7856899E-02 (-0.5169056E+00) number of electron 320.0000000 magnetization augmentation part 24.2895136 magnetization free energy = -0.499356360798E+03 energy without entropy= -0.499353432488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9608746E-02 (-0.1047727E-01) number of electron 320.0000000 magnetization augmentation part 24.2908976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 0.9517 free energy = -0.499365969544E+03 energy without entropy= -0.499363521683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5033497E-03 (-0.1811233E-03) number of electron 320.0000000 magnetization augmentation part 24.2904255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 0.9981 1.8326 free energy = -0.499365466194E+03 energy without entropy= -0.499362752224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8784232E-04 (-0.1473679E-03) number of electron 320.0000000 magnetization augmentation part 24.2913286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 2.1931 0.9477 0.9477 free energy = -0.499365378352E+03 energy without entropy= -0.499362780786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3317542E-05 (-0.2688904E-04) number of electron 320.0000000 magnetization augmentation part 24.2906851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 2.4291 1.0393 1.0393 0.8604 free energy = -0.499365381669E+03 energy without entropy= -0.499362636938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5021899E-05 (-0.4194388E-05) number of electron 320.0000000 magnetization augmentation part 24.2906851 magnetization free energy = -0.499365386691E+03 energy without entropy= -0.499362712691E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5547 2 -41.5547 3 -44.6682 4 -44.6682 5-100.0659 6 -95.9293 7-100.0659 8 -95.9293 9 -79.8709 10 -75.5943 11 -79.8709 12 -75.5943 13 -80.1374 14 -75.1952 15 -80.1374 16 -75.1952 17 -79.3868 18 -76.0810 19 -79.3868 20 -76.0810 21 -79.7298 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289094 Edisp (eV): -5.29916 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 78747.13859 79055.49717-85603.71993 -369.85536 402.50498 233.94967 Hartree 83504.35730 83815.76275-77859.01653 -174.59157 197.65064 156.52544 E(xc) -1470.45312 -1470.11588 -1473.75630 -0.88893 1.08709 0.53193 Local ************************159094.87495 503.47699 -558.12445 -380.39680 n-local -843.22335 -836.03114 -855.53497 -3.18252 1.03371 0.69331 augment 206.43871 209.36847 220.16922 2.62480 -2.80520 -0.52610 Kinetic 6058.04896 6086.73767 6267.46505 42.42119 -41.66437 -11.03633 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70219 -6.50388 -5.77275 0.04009 -0.04681 -0.00286 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----------------------------------------------------------------------------------- total drift: 0.002770 0.002393 -0.005097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6645486487 eV energy without entropy= -504.6618746489 energy(sigma->0) = -504.66321165 d Force = 0.1825447E-02[ 0.316E-03, 0.334E-02] d Energy = 0.1880424E-02-0.550E-04 d Force = 0.8867961E+01[ 0.894E+01, 0.879E+01] d Ewald = 0.8867947E+01 0.145E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5000368E-03 (-0.1930599E+00) number of electron 319.9999999 magnetization augmentation part 24.2934134 magnetization free energy = -0.499364881632E+03 energy without entropy= -0.499362709627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3677337E-02 (-0.3910825E-02) number of electron 319.9999999 magnetization augmentation part 24.2923492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 1.0040 free energy = -0.499368558969E+03 energy without entropy= -0.499366189527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1591819E-03 (-0.6295936E-04) number of electron 319.9999999 magnetization augmentation part 24.2932511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 1.0275 1.8317 free energy = -0.499368399787E+03 energy without entropy= -0.499366119348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1227770E-04 (-0.4346868E-04) number of electron 319.9999999 magnetization augmentation part 24.2933809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.1746 1.0273 1.0273 free energy = -0.499368387509E+03 energy without entropy= -0.499366022147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4226917E-05 (-0.7928971E-05) number of electron 319.9999999 magnetization augmentation part 24.2933809 magnetization free energy = -0.499368391736E+03 energy without entropy= -0.499366069619E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5551 2 -41.5551 3 -44.6710 4 -44.6710 5-100.0705 6 -95.9267 7-100.0705 8 -95.9267 9 -79.8745 10 -75.5863 11 -79.8745 12 -75.5863 13 -80.1445 14 -75.1976 15 -80.1445 16 -75.1976 17 -79.3925 18 -76.0772 19 -79.3925 20 -76.0772 21 -79.7317 22 -75.8429 23 -79.7317 24 -75.8429 25 -78.4769 26 -76.9934 27 -78.4769 28 -76.9934 29 -78.3904 30 -76.5772 31 -78.3904 32 -76.5772 33 -77.5002 34 -77.2119 35 -77.5002 36 -77.2119 37 -80.7964 38 -80.7591 39 -80.7964 40 -80.7591 41 -80.6913 42 -80.8625 43 -80.6913 44 -80.8625 45 -81.7371 46 -79.9669 47 -81.7371 48 -79.9669 49 -42.4155 50 -39.3432 51 -42.4155 52 -39.3432 53 -42.2673 54 -40.3387 55 -42.2673 56 -40.3387 57 -42.3026 58 -39.8011 59 -42.3026 60 -39.8011 61 -41.8142 62 -39.6726 63 -41.8142 64 -39.6726 65 -41.2993 66 -39.6058 67 -41.2993 68 -39.6058 69 -39.9627 70 -40.9342 71 -39.9627 72 -40.9342 73 -43.7187 74 -44.2587 75 -43.7187 76 -44.2587 77 -44.0807 78 -44.0484 79 -44.0807 80 -44.0484 81 -43.8490 82 -44.7753 83 -43.8490 84 -44.7753 85 -43.5319 86 -44.0569 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6267.90995 42.06629 -40.87963 -11.48726 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70190 -6.49416 -5.77120 0.04295 -0.05713 -0.00302 ------------------------------------------------------------------------------------- Total 3.34978 -0.22647 -2.48154 -0.01289 -0.16012 -0.37039 in kB 2.89154 -0.19549 -2.14207 -0.01113 -0.13822 -0.31972 external pressure = 0.18 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 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-.233E+01 -.769E-04 -.609E-04 -.430E-03 0.377E+02 0.932E+01 -.781E+01 -.444E+02 -.108E+02 0.389E+01 0.667E+01 0.149E+01 0.387E+01 -.207E-03 -.780E-04 0.416E-03 -.167E+02 0.541E+02 -.244E+03 0.183E+02 -.600E+02 0.250E+03 -.162E+01 0.588E+01 -.584E+01 0.304E-03 -.366E-04 -.597E-03 -.330E+02 0.226E+02 -.490E+01 0.393E+02 -.254E+02 0.863E+00 -.628E+01 0.270E+01 0.401E+01 0.255E-03 0.397E-04 0.579E-03 -.167E+02 0.541E+02 -.244E+03 0.183E+02 -.600E+02 0.250E+03 -.162E+01 0.588E+01 -.584E+01 0.304E-03 -.366E-04 -.597E-03 -.330E+02 0.226E+02 -.490E+01 0.393E+02 -.254E+02 0.863E+00 -.628E+01 0.270E+01 0.401E+01 0.255E-03 0.397E-04 0.579E-03 ----------------------------------------------------------------------------------------------- 0.172E+02 0.416E+02 0.133E+03 0.298E-12 -.391E-12 -.363E-11 -.173E+02 -.416E+02 -.133E+03 0.145E-01 -.390E-02 0.315E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97314 9.79997 15.11937 -0.021509 0.011959 0.003416 3.36790 4.84967 15.11937 -0.021509 0.011959 0.003416 6.99827 9.10638 21.20980 -0.018475 0.046651 0.023352 3.39303 4.15608 21.20980 -0.018475 0.046651 0.023352 3.21999 8.19012 18.97663 -0.050104 0.012540 -0.028682 3.81489 1.53072 12.62173 0.016534 -0.035126 -0.003025 6.82523 3.23982 18.97663 -0.050104 0.012540 -0.028682 0.20966 6.48102 12.62173 0.016534 -0.035126 -0.003025 0.86029 2.45053 18.74509 0.010166 -0.018992 0.069884 6.32086 7.41852 12.31540 -0.008285 0.001754 -0.022626 4.46552 7.40083 18.74509 0.010166 -0.018992 0.069884 2.71562 2.46823 12.31540 -0.008285 0.001754 -0.022626 3.33349 8.80902 20.41177 0.035734 -0.052263 0.026676 3.90003 0.37684 11.75995 -0.019355 0.049808 0.021534 6.93872 3.85873 20.41177 0.035734 -0.052263 0.026676 0.29480 5.32714 11.75995 -0.019355 0.049808 0.021534 3.05945 9.28092 18.04515 0.010724 0.070763 -0.046689 3.57708 1.00319 14.09216 0.003551 0.008968 -0.019763 6.66468 4.33062 18.04515 0.010724 0.070763 -0.046689 -0.02816 5.95349 14.09216 0.003551 0.008968 -0.019763 2.06531 7.26271 19.00472 0.024451 -0.052921 0.025775 5.11768 2.29933 12.69446 -0.019670 -0.002523 -0.004776 5.67054 2.31242 19.00472 0.024451 -0.052921 0.025775 1.51244 7.24962 12.69446 -0.019670 -0.002523 -0.004776 1.13935 0.67087 16.50197 -0.005134 -0.012777 0.008956 5.40600 8.81538 14.22435 -0.032157 -0.025753 -0.039730 4.74458 5.62117 16.50197 -0.005134 -0.012777 0.008956 1.80077 3.86508 14.22435 -0.032157 -0.025753 -0.039730 1.86560 5.19695 16.65168 0.001558 -0.010877 0.079929 4.86753 4.62764 13.85562 0.011473 0.000299 -0.011525 5.47084 0.24665 16.65168 0.001558 -0.010877 0.079929 1.26229 9.57793 13.85562 0.011473 0.000299 -0.011525 0.51792 7.72877 15.88013 0.003263 0.007127 0.003733 6.67411 1.91879 14.65147 0.040142 0.016795 0.021638 4.12315 2.77848 15.88013 0.003263 0.007127 0.003733 3.06888 6.86908 14.65147 0.040142 0.016795 0.021638 1.26449 0.62279 20.61309 0.007903 -0.013791 0.009157 1.33953 7.89959 21.94313 -0.042271 0.035897 0.045920 4.86972 5.57309 20.61309 0.007903 -0.013791 0.009157 4.94476 2.94930 21.94313 -0.042271 0.035897 0.045920 1.79762 5.43859 20.80848 -0.007079 0.079169 -0.030293 1.93939 2.85753 22.07464 0.008727 -0.075585 -0.040770 5.40285 0.48830 20.80848 -0.007079 0.079169 -0.030293 5.54462 7.80782 22.07464 0.008727 -0.075585 -0.040770 3.49974 5.06735 23.15229 -0.007773 0.003651 -0.016284 3.27389 3.31876 19.40931 0.031922 -0.014197 -0.001467 7.10497 0.11706 23.15229 -0.007773 0.003651 -0.016284 6.87913 8.26905 19.40931 0.031922 -0.014197 -0.001467 0.90842 1.35431 17.15661 0.016912 -0.022124 -0.010588 5.72249 8.29291 13.38165 -0.002077 0.012592 0.033788 4.51366 6.30460 17.15661 0.016912 -0.022124 -0.010588 2.11725 3.34262 13.38165 -0.002077 0.012592 0.033788 1.84455 0.12808 16.90332 0.000150 0.007555 0.021218 4.70857 9.47576 13.95891 0.030963 -0.013994 -0.001336 5.44979 5.07837 16.90332 0.000150 0.007555 0.021218 1.10333 4.52546 13.95891 0.030963 -0.013994 -0.001336 1.15989 4.55291 16.45977 0.008996 0.007951 -0.043639 5.72195 5.14479 13.89892 0.021281 0.026395 0.005840 4.76512 9.50320 16.45977 0.008996 0.007951 -0.043639 2.11672 0.19449 13.89892 0.021281 0.026395 0.005840 1.42409 6.07090 16.50991 0.035441 0.004581 0.005888 4.97528 3.86058 13.21957 -0.017906 -0.010923 -0.001184 5.02933 1.12061 16.50991 0.035441 0.004581 0.005888 1.37005 8.81087 13.21957 -0.017906 -0.010923 -0.001184 1.42161 7.88315 15.51483 -0.014285 -0.003592 -0.013483 6.08354 2.02999 13.80042 -0.014255 -0.010490 -0.026582 5.02684 2.93286 15.51483 -0.014285 -0.003592 -0.013483 2.47830 6.98029 13.80042 -0.014255 -0.010490 -0.026582 0.16096 7.05360 15.16957 0.005978 -0.016333 -0.003208 0.29659 2.40734 14.46395 -0.009347 -0.010418 -0.010883 3.76619 2.10330 15.16957 0.005978 -0.016333 -0.003208 3.90182 7.35763 14.46395 -0.009347 -0.010418 -0.010883 1.08203 1.20743 19.80936 0.011079 -0.002118 0.020065 1.29254 6.95106 21.65550 0.010784 -0.010679 0.001207 4.68727 6.15772 19.80936 0.011079 -0.002118 0.020065 4.89778 2.00076 21.65550 0.010784 -0.010679 0.001207 2.09704 0.10976 20.40429 -0.016915 0.022390 0.008800 2.15889 8.21924 21.46026 -0.004345 -0.046767 0.013631 5.70228 5.06005 20.40429 -0.016915 0.022390 0.008800 5.76412 3.26895 21.46026 -0.004345 -0.046767 0.013631 0.98953 4.88947 20.56138 -0.011134 0.000673 0.010376 1.06695 3.27538 21.92981 -0.047242 -0.030908 -0.071079 4.59477 9.83976 20.56138 -0.011134 0.000673 0.010376 4.67218 8.22567 21.92981 -0.047242 -0.030908 -0.071079 1.96002 6.05149 20.01107 0.005564 0.008778 -0.034234 1.80558 1.97022 21.63356 0.021619 0.023924 0.016489 5.56525 1.10119 20.01107 0.005564 0.008778 -0.034234 5.41081 6.92051 21.63356 0.021619 0.023924 0.016489 2.73013 5.58621 23.44082 -0.008278 0.036903 0.020632 2.43885 3.12304 18.91973 -0.017355 0.006618 -0.021184 6.33536 0.63591 23.44082 -0.008278 0.036903 0.020632 6.04409 8.07334 18.91973 -0.017355 0.006618 -0.021184 0.05575 9.34822 23.83973 0.002417 -0.005514 0.006099 0.44515 7.92713 18.90515 0.017615 -0.005076 -0.000973 3.66099 4.39793 23.83973 0.002417 -0.005514 0.006099 4.05038 2.97683 18.90515 0.017615 -0.005076 -0.000973 ----------------------------------------------------------------------------------- total drift: -0.002806 -0.003418 -0.000338 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6679208850 eV energy without entropy= -504.6655987676 energy(sigma->0) = -504.66675983 d Force = 0.3349378E-02[ 0.293E-02, 0.377E-02] d Energy = 0.3372236E-02-0.229E-04 d Force = 0.5766183E+01[ 0.579E+01, 0.574E+01] d Ewald = 0.5766211E+01-0.277E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003372 1 .order -0.003349 -0.003774 -0.002925 (g-gl).g = 0.152E-01 g.g = 0.147E-01 gl.gl = 0.262E-01 g(Force) = 0.147E-01 g(Stress)= 0.000E+00 ortho = 0.138E-02 gamma = 0.58111 trial = 0.24318 opt step = 0.97273 (harmonic = 1.08180) maximal distance =0.01756772 next E = -504.672942 (d E = -0.00839) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2756749E-01 (-0.1732491E+01) number of electron 320.0000002 magnetization augmentation part 24.3001244 magnetization free energy = -0.499340820024E+03 energy without entropy= -0.499339704335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3273225E-01 (-0.3481312E-01) number of electron 320.0000002 magnetization augmentation part 24.2997273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0123 1.0123 free energy = -0.499373552277E+03 energy without entropy= -0.499372345656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1520617E-02 (-0.5614890E-03) number of electron 320.0000002 magnetization augmentation part 24.2998961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 1.0302 1.8234 free energy = -0.499372031659E+03 energy without entropy= -0.499370861855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1777307E-03 (-0.3870666E-03) number of electron 320.0000002 magnetization augmentation part 24.3007292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 2.1696 1.0473 1.0473 free energy = -0.499371853929E+03 energy without entropy= -0.499370692889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2993667E-04 (-0.7249839E-04) number of electron 320.0000002 magnetization augmentation part 24.3002615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.3976 1.0995 1.0995 0.8118 free energy = -0.499371883865E+03 energy without entropy= -0.499370681126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1973286E-04 (-0.8729985E-05) number of electron 320.0000002 magnetization augmentation part 24.3002112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 2.4524 1.1857 1.1857 0.9701 0.9701 free energy = -0.499371903598E+03 energy without entropy= -0.499370719886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5007507E-05 (-0.1163558E-05) number of electron 320.0000002 magnetization augmentation part 24.3002112 magnetization free energy = -0.499371908606E+03 energy without entropy= -0.499370721700E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5568 2 -41.5568 3 -44.6751 4 -44.6751 5-100.0804 6 -95.9224 7-100.0804 8 -95.9224 9 -79.8821 10 -75.5641 11 -79.8821 12 -75.5641 13 -80.1627 14 -75.2074 15 -80.1627 16 -75.2074 17 -79.4053 18 -76.0668 19 -79.4053 20 -76.0668 21 -79.7344 22 -75.8483 23 -79.7344 24 -75.8483 25 -78.4826 26 -76.9941 27 -78.4826 28 -76.9941 29 -78.3703 30 -76.5754 31 -78.3703 32 -76.5754 33 -77.4878 34 -77.1979 35 -77.4878 36 -77.1979 37 -80.8135 38 -80.7716 39 -80.8135 40 -80.7716 41 -80.6910 42 -80.8448 43 -80.6910 44 -80.8448 45 -81.7427 46 -79.9625 47 -81.7427 48 -79.9625 49 -42.4316 50 -39.3335 51 -42.4316 52 -39.3335 53 -42.2926 54 -40.3570 55 -42.2926 56 -40.3570 57 -42.2911 58 -39.7937 59 -42.2911 60 -39.7937 61 -41.7803 62 -39.6646 63 -41.7803 64 -39.6646 65 -41.2941 66 -39.5914 67 -41.2941 68 -39.5914 69 -39.9390 70 -40.9189 71 -39.9390 72 -40.9189 73 -43.7379 74 -44.3113 75 -43.7379 76 -44.3113 77 -44.1142 78 -44.0777 79 -44.1142 80 -44.0777 81 -43.8781 82 -44.6951 83 -43.8781 84 -44.6951 85 -43.5122 86 -44.0739 87 -43.5122 88 -44.0739 89 -45.6483 90 -43.3050 91 -45.6483 92 -43.3050 93 -45.5664 94 -43.3052 95 -45.5664 96 -43.3052 E-fermi : -1.7274 XC(G=0): -4.2645 alpha+bet : -3.1374 Fermi energy: -1.7274217829 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5407 2.00000 2 -28.5226 2.00000 3 -26.4724 2.00000 4 -26.4634 2.00000 5 -25.7906 2.00000 6 -25.7009 2.00000 7 -25.5993 2.00000 8 -25.5347 2.00000 9 -25.4871 2.00000 10 -25.2787 2.00000 11 -25.1252 2.00000 12 -25.1108 2.00000 13 -24.6587 2.00000 14 -24.6518 2.00000 15 -24.3910 2.00000 16 -24.3695 2.00000 17 -24.3368 2.00000 18 -24.3335 2.00000 19 -24.3329 2.00000 20 -24.3136 2.00000 21 -24.1705 2.00000 22 -24.0544 2.00000 23 -23.2649 2.00000 24 -23.2408 2.00000 25 -23.0907 2.00000 26 -23.0887 2.00000 27 -22.0967 2.00000 28 -22.0958 2.00000 29 -21.7324 2.00000 30 -21.7247 2.00000 31 -21.5204 2.00000 32 -21.4404 2.00000 33 -21.2275 2.00000 34 -21.1236 2.00000 35 -20.2758 2.00000 36 -20.2292 2.00000 37 -20.1827 2.00000 38 -20.1467 2.00000 39 -19.9989 2.00000 40 -19.9233 2.00000 41 -14.8612 2.00000 42 -14.4473 2.00000 43 -14.3123 2.00000 44 -14.2973 2.00000 45 -13.8936 2.00000 46 -13.7989 2.00000 47 -13.4689 2.00000 48 -13.2753 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289118 Edisp (eV): -5.30053 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 78715.49846 79040.43269-85580.40055 -369.16775 389.99783 245.18107 Hartree 83475.88796 83791.08118-77829.62331 -176.76272 191.68418 161.95258 E(xc) -1470.65079 -1470.25369 -1473.94038 -0.86829 1.02770 0.57501 Local ************************159041.26121 506.28135 -542.16115 -395.74091 n-local -843.48804 -836.20995 -855.97089 -3.18824 1.06690 0.78132 augment 206.59784 209.27941 220.27820 2.53240 -2.57120 -0.63767 Kinetic 6060.33132 6085.50915 6269.05682 40.96681 -38.52243 -12.80834 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70044 -6.46210 -5.76538 0.05147 -0.08963 -0.00319 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0.545E-03 -.156E+02 0.544E+02 -.244E+03 0.171E+02 -.604E+02 0.250E+03 -.152E+01 0.592E+01 -.589E+01 0.334E-03 0.227E-05 -.430E-03 -.331E+02 0.227E+02 -.442E+01 0.394E+02 -.254E+02 0.345E+00 -.630E+01 0.271E+01 0.403E+01 0.151E-03 0.209E-03 0.692E-03 -.156E+02 0.544E+02 -.244E+03 0.171E+02 -.604E+02 0.250E+03 -.152E+01 0.592E+01 -.589E+01 0.334E-03 0.228E-05 -.430E-03 -.331E+02 0.227E+02 -.442E+01 0.394E+02 -.254E+02 0.345E+00 -.630E+01 0.271E+01 0.403E+01 0.151E-03 0.209E-03 0.692E-03 ----------------------------------------------------------------------------------------------- 0.174E+02 0.395E+02 0.135E+03 -.320E-12 0.270E-12 0.185E-11 -.174E+02 -.395E+02 -.135E+03 0.133E-01 -.208E-01 0.140E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96681 9.80031 15.11722 -0.008786 0.016099 0.012641 3.36157 4.85002 15.11722 -0.008786 0.016099 0.012641 7.00139 9.10739 21.21218 -0.020288 0.027147 0.010949 3.39615 4.15710 21.21218 -0.020288 0.027147 0.010949 3.22284 8.19248 18.98301 -0.109348 0.016903 -0.062985 3.81465 1.52516 12.62182 -0.099523 0.109493 0.091277 6.82807 3.24218 18.98301 -0.109348 0.016903 -0.062985 0.20942 6.47546 12.62182 -0.099523 0.109493 0.091277 0.86017 2.45329 18.75099 0.118606 -0.056825 0.022769 6.31778 7.40987 12.31071 0.024084 -0.013046 -0.010733 4.46540 7.40358 18.75099 0.118606 -0.056825 0.022769 2.71255 2.45958 12.31071 0.024084 -0.013046 -0.010733 3.33944 8.80334 20.42044 0.018535 0.000783 0.051775 3.90178 0.37129 11.76558 0.005230 -0.090939 -0.079645 6.94467 3.85305 20.42044 0.018535 0.000783 0.051775 0.29655 5.32158 11.76558 0.005230 -0.090939 -0.079645 3.06151 9.28855 18.05511 0.002988 -0.009757 0.029812 3.57370 1.00209 14.09366 0.013130 0.003067 -0.025184 6.66675 4.33825 18.05511 0.002988 -0.009757 0.029812 -0.03154 5.95239 14.09366 0.013130 0.003067 -0.025184 2.06953 7.26221 19.01075 0.016079 0.003471 -0.001675 5.11404 2.29685 12.69522 0.026827 0.017409 -0.006453 5.67477 2.31192 19.01075 0.016079 0.003471 -0.001675 1.50881 7.24714 12.69522 0.026827 0.017409 -0.006453 1.13254 0.66537 16.50724 -0.052750 -0.001029 -0.041898 5.40783 8.81045 14.21867 -0.031108 -0.032341 -0.024527 4.73777 5.61566 16.50724 -0.052750 -0.001029 -0.041898 1.80260 3.86015 14.21867 -0.031108 -0.032341 -0.024527 1.85768 5.20574 16.64549 0.018501 -0.028137 0.081189 4.86851 4.62174 13.86186 0.004066 -0.023291 -0.027001 5.46292 0.25544 16.64549 0.018501 -0.028137 0.081189 1.26327 9.57203 13.86186 0.004066 -0.023291 -0.027001 0.51647 7.72232 15.88088 0.003621 0.016060 0.009772 6.67844 1.91808 14.64688 0.027580 0.017671 -0.009614 4.12171 2.77203 15.88088 0.003621 0.016060 0.009772 3.07320 6.86837 14.64688 0.027580 0.017671 -0.009614 1.26913 0.62081 20.61829 -0.012081 0.004952 -0.014292 1.34118 7.89724 21.94390 -0.086042 0.161249 0.126828 4.87437 5.57111 20.61829 -0.012081 0.004952 -0.014292 4.94642 2.94694 21.94390 -0.086042 0.161249 0.126828 1.80090 5.43877 20.80944 0.032160 0.120536 -0.050472 1.93333 2.86516 22.06987 -0.099313 0.023070 -0.037217 5.40614 0.48847 20.80944 0.032160 0.120536 -0.050472 5.53856 7.81546 22.06987 -0.099313 0.023070 -0.037217 3.50290 5.06840 23.15477 0.047565 0.001986 -0.090616 3.27771 3.32381 19.40746 -0.043067 -0.008726 -0.004423 7.10813 0.11810 23.15477 0.047565 0.001986 -0.090616 6.88295 8.27411 19.40746 -0.043067 -0.008726 -0.004423 0.90452 1.35462 17.15546 0.008169 0.002277 0.012392 5.72373 8.28655 13.37650 0.010976 0.003397 0.020432 4.50975 6.30491 17.15546 0.008169 0.002277 0.012392 2.11850 3.33625 13.37650 0.010976 0.003397 0.020432 1.83713 0.12593 16.91034 0.051195 -0.031277 0.045977 4.70879 9.46705 13.95221 0.016918 0.001927 -0.004897 5.44236 5.07622 16.91034 0.051195 -0.031277 0.045977 1.10356 4.51675 13.95221 0.016918 0.001927 -0.004897 1.14679 4.56608 16.45906 0.007835 0.006567 -0.047341 5.72167 5.14146 13.90334 0.024469 0.026619 0.003927 4.75202 9.51638 16.45906 0.007835 0.006567 -0.047341 2.11643 0.19116 13.90334 0.024469 0.026619 0.003927 1.42076 6.08270 16.50595 0.025256 0.012060 0.000631 4.97413 3.85666 13.22176 -0.018448 0.011722 0.021938 5.02599 1.13241 16.50595 0.025256 0.012060 0.000631 1.36889 8.80696 13.22176 -0.018448 0.011722 0.021938 1.41595 7.88642 15.51022 -0.006786 0.002781 -0.015444 6.08500 2.02857 13.79649 0.003787 -0.009567 0.002133 5.02118 2.93613 15.51022 -0.006786 0.002781 -0.015444 2.47976 6.97887 13.79649 0.003787 -0.009567 0.002133 0.15991 7.04847 15.16760 -0.000009 -0.020046 -0.005381 0.30204 2.40387 14.45612 -0.018873 -0.014432 -0.007384 3.76514 2.09818 15.16760 -0.000009 -0.020046 -0.005381 3.90727 7.35417 14.45612 -0.018873 -0.014432 -0.007384 1.08710 1.20517 19.81434 0.005498 -0.003302 0.034438 1.29735 6.95138 21.65995 -0.007230 -0.148558 -0.048752 4.69234 6.15546 19.81434 0.005498 -0.003302 0.034438 4.90258 2.00108 21.65995 -0.007230 -0.148558 -0.048752 2.10099 0.10923 20.40866 0.004349 0.009395 0.014242 2.15976 8.21811 21.46402 0.042185 -0.030994 -0.007968 5.70622 5.05953 20.40866 0.004349 0.009395 0.014242 5.76499 3.26782 21.46402 0.042185 -0.030994 -0.007968 0.99333 4.89191 20.56109 -0.026655 0.000996 0.002786 1.06384 3.28438 21.88871 0.063507 -0.111473 -0.052155 4.59856 9.84221 20.56109 -0.026655 0.000996 0.002786 4.66907 8.23467 21.88871 0.063507 -0.111473 -0.052155 1.96552 6.05421 20.01230 -0.006406 -0.010210 -0.006417 1.80808 1.97120 21.64362 0.017774 -0.001870 -0.002236 5.57075 1.10392 20.01230 -0.006406 -0.010210 -0.006417 5.41331 6.92149 21.64362 0.017774 -0.001870 -0.002236 2.73608 5.59296 23.43433 -0.074539 0.082630 0.046085 2.43953 3.12505 18.92145 0.042126 0.016488 0.001933 6.34132 0.64267 23.43433 -0.074539 0.082630 0.046085 6.04476 8.07535 18.92145 0.042126 0.016488 0.001933 0.04624 9.34932 23.84301 0.012113 -0.051320 0.054471 0.44757 7.93219 18.90253 0.026121 -0.019617 -0.013685 3.65147 4.39902 23.84301 0.012113 -0.051320 0.054471 4.05280 2.98190 18.90253 0.026121 -0.019617 -0.013685 ----------------------------------------------------------------------------------- total drift: 0.001418 -0.006216 -0.001977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6724342526 eV energy without entropy= -504.6712473472 energy(sigma->0) = -504.67184080 d Force = 0.4437830E-02[ 0.999E-04, 0.878E-02] d Energy = 0.4513368E-02-0.755E-04 d Force = 0.1761812E+02[ 0.179E+02, 0.174E+02] d Ewald = 0.1761905E+02-0.927E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2722177E-04 (-0.1285450E+00) number of electron 320.0000003 magnetization augmentation part 24.2987514 magnetization free energy = -0.499371930820E+03 energy without entropy= -0.499370787103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2373613E-02 (-0.2565411E-02) number of electron 320.0000003 magnetization augmentation part 24.2993523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 0.9393 free energy = -0.499374304433E+03 energy without entropy= -0.499373273818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1103356E-03 (-0.4151903E-04) number of electron 320.0000003 magnetization augmentation part 24.2994905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 1.0260 1.8193 free energy = -0.499374194097E+03 energy without entropy= -0.499373184421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1629271E-04 (-0.3338563E-04) number of electron 320.0000003 magnetization augmentation part 24.2996447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 2.1703 1.0027 1.0027 free energy = -0.499374177804E+03 energy without entropy= -0.499373189191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3759022E-05 (-0.6860182E-05) number of electron 320.0000003 magnetization augmentation part 24.2996447 magnetization free energy = -0.499374181563E+03 energy without entropy= -0.499373203494E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5606 2 -41.5606 3 -44.6740 4 -44.6740 5-100.0849 6 -95.9239 7-100.0849 8 -95.9239 9 -79.8780 10 -75.5677 11 -79.8780 12 -75.5677 13 -80.1666 14 -75.2041 15 -80.1666 16 -75.2041 17 -79.4164 18 -76.0723 19 -79.4164 20 -76.0723 21 -79.7409 22 -75.8503 23 -79.7409 24 -75.8503 25 -78.4858 26 -76.9993 27 -78.4858 28 -76.9993 29 -78.3681 30 -76.5779 31 -78.3681 32 -76.5779 33 -77.4876 34 -77.1974 35 -77.4876 36 -77.1974 37 -80.8158 38 -80.7687 39 -80.8158 40 -80.7687 41 -80.6929 42 -80.8370 43 -80.6929 44 -80.8370 45 -81.7400 46 -79.9611 47 -81.7400 48 -79.9611 49 -42.4346 50 -39.3383 51 -42.4346 52 -39.3383 53 -42.2942 54 -40.3668 55 -42.2942 56 -40.3668 57 -42.2905 58 -39.7932 59 -42.2905 60 -39.7932 61 -41.7720 62 -39.6676 63 -41.7720 64 -39.6676 65 -41.2956 66 -39.5898 67 -41.2956 68 -39.5898 69 -39.9357 70 -40.9207 71 -39.9357 72 -40.9207 73 -43.7422 74 -44.3027 75 -43.7422 76 -44.3027 77 -44.1211 78 -44.0755 79 -44.1211 80 -44.0755 81 -43.8817 82 -44.6791 83 -43.8817 84 -44.6791 85 -43.5147 86 -44.0759 87 -43.5147 88 -44.0759 89 -45.6405 90 -43.3029 91 -45.6405 92 -43.3029 93 -45.5609 94 -43.3048 95 -45.5609 96 -43.3048 E-fermi : -1.7254 XC(G=0): -4.2691 alpha+bet : -3.1374 Fermi energy: -1.7254082882 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5438 2.00000 2 -28.5257 2.00000 3 -26.4671 2.00000 4 -26.4581 2.00000 5 -25.7892 2.00000 6 -25.6992 2.00000 7 -25.5957 2.00000 8 -25.5312 2.00000 9 -25.4891 2.00000 10 -25.2800 2.00000 11 -25.1248 2.00000 12 -25.1101 2.00000 13 -24.6583 2.00000 14 -24.6517 2.00000 15 -24.3892 2.00000 16 -24.3687 2.00000 17 -24.3427 2.00000 18 -24.3398 2.00000 19 -24.3378 2.00000 20 -24.3167 2.00000 21 -24.1735 2.00000 22 -24.0562 2.00000 23 -23.2666 2.00000 24 -23.2428 2.00000 25 -23.0881 2.00000 26 -23.0863 2.00000 27 -22.0957 2.00000 28 -22.0949 2.00000 29 -21.7328 2.00000 30 -21.7251 2.00000 31 -21.5264 2.00000 32 -21.4465 2.00000 33 -21.2295 2.00000 34 -21.1247 2.00000 35 -20.2755 2.00000 36 -20.2260 2.00000 37 -20.1873 2.00000 38 -20.1518 2.00000 39 -20.0030 2.00000 40 -19.9290 2.00000 41 -14.8652 2.00000 42 -14.4502 2.00000 43 -14.3057 2.00000 44 -14.2900 2.00000 45 -13.8971 2.00000 46 -13.8010 2.00000 47 -13.4727 2.00000 48 -13.2700 2.00000 49 -13.0676 2.00000 50 -13.0125 2.00000 51 -12.9539 2.00000 52 -12.8551 2.00000 53 -12.7650 2.00000 54 -12.6358 2.00000 55 -12.1282 2.00000 56 -11.9143 2.00000 57 -11.7342 2.00000 58 -11.6323 2.00000 59 -11.5764 2.00000 60 -11.4006 2.00000 61 -11.3386 2.00000 62 -11.2101 2.00000 63 -10.9682 2.00000 64 -10.8286 2.00000 65 -10.8077 2.00000 66 -10.7656 2.00000 67 -10.6880 2.00000 68 -10.6144 2.00000 69 -10.5752 2.00000 70 -10.5290 2.00000 71 -10.4684 2.00000 72 -10.2627 2.00000 73 -10.1731 2.00000 74 -10.0760 2.00000 75 -10.0710 2.00000 76 -9.9645 2.00000 77 -9.9012 2.00000 78 -9.7974 2.00000 79 -9.7885 2.00000 80 -9.7071 2.00000 81 -9.6646 2.00000 82 -9.6523 2.00000 83 -9.5309 2.00000 84 -9.3931 2.00000 85 -9.1008 2.00000 86 -8.8916 2.00000 87 -8.7115 2.00000 88 -8.6460 2.00000 89 -8.5523 2.00000 90 -8.4918 2.00000 91 -8.4583 2.00000 92 -8.4465 2.00000 93 -8.4277 2.00000 94 -8.3888 2.00000 95 -8.1829 2.00000 96 -8.1591 2.00000 97 -8.0819 2.00000 98 -8.0220 2.00000 99 -7.9880 2.00000 100 -7.9855 2.00000 101 -7.9644 2.00000 102 -7.9264 2.00000 103 -7.8789 2.00000 104 -7.8604 2.00000 105 -7.8398 2.00000 106 -7.8251 2.00000 107 -7.7314 2.00000 108 -7.7263 2.00000 109 -7.6962 2.00000 110 -7.6655 2.00000 111 -7.6093 2.00000 112 -7.4681 2.00000 113 -7.4032 2.00000 114 -7.2336 2.00000 115 -7.0321 2.00000 116 -6.8531 2.00000 117 -6.8264 2.00000 118 -6.7632 2.00000 119 -6.7069 2.00000 120 -6.6692 2.00000 121 -6.6490 2.00000 122 -6.6315 2.00000 123 -6.4171 2.00000 124 -6.3940 2.00000 125 -6.2839 2.00000 126 -6.2662 2.00000 127 -6.2055 2.00000 128 -6.1836 2.00000 129 -6.1674 2.00000 130 -6.0290 2.00000 131 -5.9940 2.00000 132 -5.9448 2.00000 133 -5.3533 2.00000 134 -5.2630 2.00000 135 -5.2628 2.00000 136 -5.1514 2.00000 137 -4.9538 2.00000 138 -4.9063 2.00000 139 -4.7621 2.00000 140 -4.6677 2.00000 141 -4.4292 2.00000 142 -4.4076 2.00000 143 -4.3245 2.00000 144 -4.1951 2.00000 145 -4.1831 2.00000 146 -4.0565 2.00000 147 -3.8414 2.00000 148 -3.8158 2.00000 149 -3.7174 2.00000 150 -3.6930 2.00000 151 -3.6051 2.00000 152 -3.5741 2.00000 153 -3.4821 2.00000 154 -3.3515 2.00000 155 -2.3605 2.00000 156 -2.3010 2.00000 157 -2.1519 2.00000 158 -2.0491 2.00000 159 -1.8442 1.99922 160 -1.8175 1.99080 161 -1.6482 0.02888 162 -0.4300 0.00000 163 -0.0670 0.00000 164 0.2137 0.00000 165 0.7951 0.00000 166 1.1281 0.00000 167 1.4346 0.00000 168 1.7352 0.00000 169 1.8792 0.00000 170 1.9455 0.00000 171 1.9484 0.00000 172 2.1747 0.00000 173 2.4088 0.00000 174 2.4752 0.00000 175 2.6800 0.00000 176 2.7113 0.00000 177 2.8207 0.00000 178 2.8879 0.00000 179 2.9268 0.00000 180 2.9360 0.00000 181 2.9655 0.00000 182 3.0659 0.00000 183 3.1232 0.00000 184 3.2240 0.00000 185 3.2240 0.00000 186 3.4631 0.00000 187 3.4961 0.00000 188 3.6887 0.00000 189 3.7274 0.00000 190 3.7541 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-.225E+01 0.491E-04 -.124E-03 -.411E-03 0.377E+02 0.958E+01 -.793E+01 -.443E+02 -.111E+02 0.409E+01 0.665E+01 0.151E+01 0.380E+01 -.156E-03 -.156E-04 -.160E-03 -.153E+02 0.544E+02 -.244E+03 0.168E+02 -.604E+02 0.250E+03 -.149E+01 0.592E+01 -.589E+01 0.271E-03 0.844E-04 -.511E-03 -.331E+02 0.227E+02 -.431E+01 0.394E+02 -.254E+02 0.244E+00 -.629E+01 0.271E+01 0.403E+01 0.197E-03 0.242E-05 -.155E-03 -.153E+02 0.544E+02 -.244E+03 0.168E+02 -.604E+02 0.250E+03 -.149E+01 0.592E+01 -.589E+01 0.271E-03 0.844E-04 -.511E-03 -.331E+02 0.227E+02 -.431E+01 0.394E+02 -.254E+02 0.244E+00 -.629E+01 0.271E+01 0.403E+01 0.197E-03 0.242E-05 -.155E-03 ----------------------------------------------------------------------------------------------- 0.172E+02 0.393E+02 0.136E+03 -.384E-12 0.540E-12 0.372E-11 -.172E+02 -.393E+02 -.136E+03 0.112E-01 0.308E-02 -.141E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96507 9.80049 15.11671 -0.004493 0.016534 0.014197 3.35983 4.85019 15.11671 -0.004493 0.016534 0.014197 7.00213 9.10779 21.21287 -0.019909 0.021013 0.008035 3.39689 4.15750 21.21287 -0.019909 0.021013 0.008035 3.22307 8.19319 18.98442 -0.066223 -0.008683 -0.045228 3.81411 1.52420 12.62228 -0.086554 0.074575 0.063128 6.82831 3.24290 18.98442 -0.066223 -0.008683 -0.045228 0.20887 6.47450 12.62228 -0.086554 0.074575 0.063128 0.86071 2.45375 18.75268 0.108230 -0.045030 0.011100 6.31707 7.40750 12.30940 0.013538 0.001225 -0.008243 4.46594 7.40404 18.75268 0.108230 -0.045030 0.011100 2.71184 2.45720 12.30940 0.013538 0.001225 -0.008243 3.34112 8.80183 20.42301 0.009383 0.013757 0.046387 3.90227 0.36936 11.76670 0.004930 -0.076096 -0.066400 6.94635 3.85153 20.42301 0.009383 0.013757 0.046387 0.29704 5.31965 11.76670 0.004930 -0.076096 -0.066400 3.06208 9.29054 18.05792 -0.004206 -0.015897 0.033226 3.57285 1.00181 14.09394 0.011339 0.002896 -0.015570 6.66731 4.34025 18.05792 -0.004206 -0.015897 0.033226 -0.03238 5.95211 14.09394 0.011339 0.002896 -0.015570 2.07074 7.26209 19.01235 0.003567 0.016396 -0.014343 5.11320 2.29627 12.69540 0.026740 0.019606 -0.003354 5.67597 2.31180 19.01235 0.003567 0.016396 -0.014343 1.50796 7.24656 12.69540 0.026740 0.019606 -0.003354 1.13046 0.66389 16.50845 -0.042586 -0.010029 -0.038187 5.40817 8.80897 14.21703 -0.027242 -0.032680 -0.014136 4.73569 5.61418 16.50845 -0.042586 -0.010029 -0.038187 1.80294 3.85868 14.21703 -0.027242 -0.032680 -0.014136 1.85565 5.20795 16.64422 0.015595 -0.025987 0.077509 4.86879 4.62005 13.86340 0.005726 -0.014661 -0.021594 5.46089 0.25766 16.64422 0.015595 -0.025987 0.077509 1.26355 9.57034 13.86340 0.005726 -0.014661 -0.021594 0.51610 7.72067 15.88113 0.002113 0.013814 0.007508 6.67973 1.91797 14.64560 0.014143 0.011647 -0.015234 4.12134 2.77038 15.88113 0.002113 0.013814 0.007508 3.07449 6.86827 14.64560 0.014143 0.011647 -0.015234 1.27032 0.62031 20.61961 -0.014950 0.003376 -0.013467 1.34121 7.89739 21.94471 -0.081989 0.130308 0.116540 4.87555 5.57060 20.61961 -0.014950 0.003376 -0.013467 4.94644 2.94709 21.94471 -0.081989 0.130308 0.116540 1.80194 5.43939 20.80945 0.026408 0.113508 -0.044947 1.93123 2.86732 22.06841 -0.096855 0.034122 -0.033786 5.40717 0.48910 20.80945 0.026408 0.113508 -0.044947 5.53646 7.81761 22.06841 -0.096855 0.034122 -0.033786 3.50397 5.06869 23.15499 0.032489 0.003923 -0.072501 3.27853 3.32513 19.40695 -0.035181 -0.007899 -0.003240 7.10921 0.11839 23.15499 0.032489 0.003923 -0.072501 6.88376 8.27542 19.40695 -0.035181 -0.007899 -0.003240 0.90351 1.35471 17.15521 0.006032 0.006846 0.015662 5.72412 8.28486 13.37522 0.011913 0.002200 0.014584 4.50875 6.30501 17.15521 0.006032 0.006846 0.015662 2.11889 3.33457 13.37522 0.011913 0.002200 0.014584 1.83539 0.12520 16.91244 0.043788 -0.026459 0.039446 4.70894 9.46473 13.95039 0.011457 0.006520 -0.009560 5.44062 5.07550 16.91244 0.043788 -0.026459 0.039446 1.10370 4.51443 13.95039 0.011457 0.006520 -0.009560 1.14332 4.56964 16.45864 0.010339 0.007270 -0.047111 5.72171 5.14069 13.90455 0.017747 0.020385 0.001965 4.74855 9.51994 16.45864 0.010339 0.007270 -0.047111 2.11647 0.19040 13.90455 0.017747 0.020385 0.001965 1.41999 6.08592 16.50490 0.026713 0.006324 0.001208 4.97373 3.85567 13.22245 -0.015278 0.010317 0.020557 5.02522 1.13562 16.50490 0.026713 0.006324 0.001208 1.36849 8.80597 13.22245 -0.015278 0.010317 0.020557 1.41440 7.88731 15.50891 -0.004624 0.005145 -0.015852 6.08541 2.02815 13.79545 0.008327 -0.008366 0.008836 5.01963 2.93702 15.50891 -0.004624 0.005145 -0.015852 2.48017 6.97844 13.79545 0.008327 -0.008366 0.008836 0.15962 7.04700 15.16705 -0.000213 -0.017417 -0.001657 0.30341 2.40288 14.45399 -0.012455 -0.010177 -0.008513 3.76486 2.09671 15.16705 -0.000213 -0.017417 -0.001657 3.90864 7.35317 14.45399 -0.012455 -0.010177 -0.008513 1.08848 1.20454 19.81584 0.002403 0.002593 0.030665 1.29860 6.95075 21.66091 -0.011268 -0.124737 -0.041935 4.69372 6.15484 19.81584 0.002403 0.002593 0.030665 4.90384 2.00045 21.66091 -0.011268 -0.124737 -0.041935 2.10207 0.10914 20.40990 0.009242 0.005947 0.016776 2.16019 8.21766 21.46499 0.040341 -0.026464 -0.003726 5.70730 5.05943 20.40990 0.009242 0.005947 0.016776 5.76543 3.26737 21.46499 0.040341 -0.026464 -0.003726 0.99421 4.89257 20.56102 -0.020882 0.008510 0.003778 1.06331 3.28625 21.87746 0.062449 -0.119636 -0.050935 4.59945 9.84287 20.56102 -0.020882 0.008510 0.003778 4.66854 8.23655 21.87746 0.062449 -0.119636 -0.050935 1.96696 6.05489 20.01260 -0.007181 -0.008512 -0.009739 1.80883 1.97145 21.64631 0.015897 -0.006876 -0.005948 5.57220 1.10459 20.01260 -0.007181 -0.008512 -0.009739 5.41407 6.92175 21.64631 0.015897 -0.006876 -0.005948 2.73732 5.59517 23.43281 -0.058718 0.072795 0.039798 2.43991 3.12567 18.92192 0.042665 0.015304 0.000149 6.34256 0.64487 23.43281 -0.058718 0.072795 0.039798 6.04515 8.07596 18.92192 0.042665 0.015304 0.000149 0.04375 9.34937 23.84415 0.010709 -0.042694 0.043902 0.44834 7.93345 18.90176 0.016583 -0.018557 -0.009749 3.64898 4.39907 23.84415 0.010709 -0.042694 0.043902 4.05357 2.98316 18.90176 0.016583 -0.018557 -0.009749 ----------------------------------------------------------------------------------- total drift: -0.004236 -0.002443 -0.004207 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6749566407 eV energy without entropy= -504.6739785713 energy(sigma->0) = -504.67446761 d Force = 0.2512258E-02[ 0.226E-02, 0.276E-02] d Energy = 0.2522388E-02-0.101E-04 d Force = 0.6205438E+01[ 0.622E+01, 0.619E+01] d Ewald = 0.6205449E+01-0.108E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002522 1 .order -0.002512 -0.002764 -0.002261 (g-gl).g = 0.288E-01 g.g = 0.274E-01 gl.gl = 0.147E-01 g(Force) = 0.274E-01 g(Stress)= 0.000E+00 ortho = 0.137E-03 gamma = 1.95548 trial = 0.09987 opt step = 0.39948 (harmonic = 0.54859) maximal distance =0.01423469 next E = -504.680025 (d E = -0.00759) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1622970E-01 (-0.1153547E+01) number of electron 320.0000008 magnetization augmentation part 24.2948909 magnetization free energy = -0.499357948103E+03 energy without entropy= -0.499357082242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2117679E-01 (-0.2284987E-01) number of electron 320.0000008 magnetization augmentation part 24.2978320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9411 0.9411 free energy = -0.499379124890E+03 energy without entropy= -0.499378537961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9887508E-03 (-0.3637603E-03) number of electron 320.0000008 magnetization augmentation part 24.2972084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 1.0273 1.8147 free energy = -0.499378136140E+03 energy without entropy= -0.499377608551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1979075E-03 (-0.2928848E-03) number of electron 320.0000008 magnetization augmentation part 24.2973285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 2.1716 1.0096 1.0096 free energy = -0.499377938232E+03 energy without entropy= -0.499377492150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1572590E-04 (-0.6147937E-04) number of electron 320.0000008 magnetization augmentation part 24.2973662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.4068 1.0713 1.0713 0.8235 free energy = -0.499377953958E+03 energy without entropy= -0.499377537889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1523962E-04 (-0.7599470E-05) number of electron 320.0000008 magnetization augmentation part 24.2973066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.4325 1.1485 1.1485 0.9708 0.9708 free energy = -0.499377969198E+03 energy without entropy= -0.499377567655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4496505E-05 (-0.5901594E-06) number of electron 320.0000008 magnetization augmentation part 24.2973066 magnetization free energy = -0.499377973694E+03 energy without entropy= -0.499377579028E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5772 2 -41.5772 3 -44.6681 4 -44.6681 5-100.0978 6 -95.9339 7-100.0978 8 -95.9339 9 -79.8670 10 -75.5836 11 -79.8670 12 -75.5836 13 -80.1761 14 -75.1966 15 -80.1761 16 -75.1966 17 -79.4487 18 -76.0917 19 -79.4487 20 -76.0917 21 -79.7605 22 -75.8631 23 -79.7605 24 -75.8631 25 -78.4972 26 -77.0185 27 -78.4972 28 -77.0185 29 -78.3641 30 -76.5896 31 -78.3641 32 -76.5896 33 -77.4920 34 -77.1996 35 -77.4920 36 -77.1996 37 -80.8207 38 -80.7588 39 -80.8207 40 -80.7588 41 -80.6971 42 -80.8102 43 -80.6971 44 -80.8102 45 -81.7300 46 -79.9559 47 -81.7300 48 -79.9559 49 -42.4462 50 -39.3582 51 -42.4462 52 -39.3582 53 -42.3015 54 -40.4012 55 -42.3015 56 -40.4012 57 -42.2918 58 -39.7966 59 -42.2918 60 -39.7966 61 -41.7505 62 -39.6814 63 -41.7505 64 -39.6814 65 -41.3042 66 -39.5896 67 -41.3042 68 -39.5896 69 -39.9306 70 -40.9312 71 -39.9306 72 -40.9312 73 -43.7535 74 -44.2737 75 -43.7535 76 -44.2737 77 -44.1398 78 -44.0665 79 -44.1398 80 -44.0665 81 -43.8908 82 -44.6202 83 -43.8908 84 -44.6202 85 -43.5220 86 -44.0761 87 -43.5220 88 -44.0761 89 -45.6143 90 -43.2961 91 -45.6143 92 -43.2961 93 -45.5410 94 -43.3031 95 -45.5410 96 -43.3031 E-fermi : -1.7200 XC(G=0): -4.2639 alpha+bet : -3.1374 Fermi energy: -1.7200082795 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5527 2.00000 2 -28.5346 2.00000 3 -26.4485 2.00000 4 -26.4393 2.00000 5 -25.7817 2.00000 6 -25.6905 2.00000 7 -25.5832 2.00000 8 -25.5178 2.00000 9 -25.4914 2.00000 10 -25.2796 2.00000 11 -25.1213 2.00000 12 -25.1046 2.00000 13 -24.6573 2.00000 14 -24.6517 2.00000 15 -24.3851 2.00000 16 -24.3720 2.00000 17 -24.3622 2.00000 18 -24.3533 2.00000 19 -24.3522 2.00000 20 -24.3306 2.00000 21 -24.1799 2.00000 22 -24.0598 2.00000 23 -23.2744 2.00000 24 -23.2513 2.00000 25 -23.0834 2.00000 26 -23.0821 2.00000 27 -22.0976 2.00000 28 -22.0968 2.00000 29 -21.7387 2.00000 30 -21.7309 2.00000 31 -21.5486 2.00000 32 -21.4692 2.00000 33 -21.2397 2.00000 34 -21.1323 2.00000 35 -20.2803 2.00000 36 -20.2209 2.00000 37 -20.2056 2.00000 38 -20.1719 2.00000 39 -20.0183 2.00000 40 -19.9505 2.00000 41 -14.8771 2.00000 42 -14.4590 2.00000 43 -14.2828 2.00000 44 -14.2653 2.00000 45 -13.9062 2.00000 46 -13.8056 2.00000 47 -13.4823 2.00000 48 -13.2510 2.00000 49 -13.0461 2.00000 50 -12.9934 2.00000 51 -12.9463 2.00000 52 -12.8565 2.00000 53 -12.7559 2.00000 54 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-2.3750 2.00000 156 -2.3165 2.00000 157 -2.1544 2.00000 158 -2.0540 2.00000 159 -1.8493 1.99974 160 -1.8230 1.99643 161 -1.6296 0.01055 162 -0.4157 0.00000 163 -0.0581 0.00000 164 0.2375 0.00000 165 0.8288 0.00000 166 1.1402 0.00000 167 1.4433 0.00000 168 1.7448 0.00000 169 1.8937 0.00000 170 1.9481 0.00000 171 1.9553 0.00000 172 2.1692 0.00000 173 2.4159 0.00000 174 2.4788 0.00000 175 2.6689 0.00000 176 2.7138 0.00000 177 2.8201 0.00000 178 2.8946 0.00000 179 2.9095 0.00000 180 2.9314 0.00000 181 2.9556 0.00000 182 3.0725 0.00000 183 3.1120 0.00000 184 3.2304 0.00000 185 3.2418 0.00000 186 3.4674 0.00000 187 3.4850 0.00000 188 3.6813 0.00000 189 3.7310 0.00000 190 3.7491 0.00000 191 3.8174 0.00000 192 3.9416 0.00000 193 4.0127 0.00000 194 4.1405 0.00000 195 4.1990 0.00000 196 4.2038 0.00000 197 4.2914 0.00000 198 4.3937 0.00000 199 4.4575 0.00000 200 4.5104 0.00000 201 4.6687 0.00000 202 4.8036 0.00000 203 4.8790 0.00000 204 4.9998 0.00000 205 5.1134 0.00000 206 5.2039 0.00000 207 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6794171747 eV energy without entropy= -504.6790225088 energy(sigma->0) = -504.67921984 d Force = 0.4414693E-02[ 0.205E-02, 0.678E-02] d Energy = 0.4460534E-02-0.458E-04 d Force = 0.1884716E+02[ 0.190E+02, 0.187E+02] d Ewald = 0.1884753E+02-0.370E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3529408E-02 (-0.2155601E+00) number of electron 320.0000010 magnetization augmentation part 24.2949270 magnetization free energy = -0.499374439790E+03 energy without entropy= -0.499374068669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3945098E-02 (-0.4282825E-02) number of electron 320.0000010 magnetization augmentation part 24.2957659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9381 0.9381 free energy = -0.499378384888E+03 energy without entropy= -0.499378079819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1918418E-03 (-0.6859714E-04) number of electron 320.0000010 magnetization augmentation part 24.2959274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 1.0252 1.8213 free energy = -0.499378193046E+03 energy without entropy= -0.499377913765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3718500E-04 (-0.5618903E-04) number of electron 320.0000010 magnetization augmentation part 24.2961096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 2.1695 1.0029 1.0029 free energy = -0.499378155861E+03 energy without entropy= -0.499377909431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4644095E-05 (-0.1191104E-04) number of electron 320.0000010 magnetization augmentation part 24.2960586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.4033 1.0722 1.0722 0.8243 free energy = -0.499378160506E+03 energy without entropy= -0.499377926708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4357025E-05 (-0.1392222E-05) number of electron 320.0000010 magnetization augmentation part 24.2960586 magnetization free energy = -0.499378164863E+03 energy without entropy= -0.499377938214E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5862 2 -41.5862 3 -44.6642 4 -44.6642 5-100.1038 6 -95.9404 7-100.1038 8 -95.9404 9 -79.8619 10 -75.5929 11 -79.8619 12 -75.5929 13 -80.1810 14 -75.1963 15 -80.1810 16 -75.1963 17 -79.4635 18 -76.1026 19 -79.4635 20 -76.1026 21 -79.7687 22 -75.8706 23 -79.7687 24 -75.8706 25 -78.5036 26 -77.0289 27 -78.5036 28 -77.0289 29 -78.3634 30 -76.5968 31 -78.3634 32 -76.5968 33 -77.4954 34 -77.2025 35 -77.4954 36 -77.2025 37 -80.8224 38 -80.7529 39 -80.8224 40 -80.7529 41 -80.6982 42 -80.7953 43 -80.6982 44 -80.7953 45 -81.7233 46 -79.9537 47 -81.7233 48 -79.9537 49 -42.4522 50 -39.3689 51 -42.4522 52 -39.3689 53 -42.3059 54 -40.4182 55 -42.3059 56 -40.4182 57 -42.2935 58 -39.8002 59 -42.2935 60 -39.8002 61 -41.7423 62 -39.6895 63 -41.7423 64 -39.6895 65 -41.3092 66 -39.5917 67 -41.3092 68 -39.5917 69 -39.9301 70 -40.9376 71 -39.9301 72 -40.9376 73 -43.7580 74 -44.2598 75 -43.7580 76 -44.2598 77 -44.1475 78 -44.0613 79 -44.1475 80 -44.0613 81 -43.8942 82 -44.5890 83 -43.8942 84 -44.5890 85 -43.5245 86 -44.0731 87 -43.5245 88 -44.0731 89 -45.6003 90 -43.2932 91 -45.6003 92 -43.2932 93 -45.5295 94 -43.3024 95 -45.5295 96 -43.3024 E-fermi : -1.7186 XC(G=0): -4.2558 alpha+bet : -3.1374 Fermi energy: -1.7186136536 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5568 2.00000 2 -28.5387 2.00000 3 -26.4379 2.00000 4 -26.4286 2.00000 5 -25.7767 2.00000 6 -25.6850 2.00000 7 -25.5768 2.00000 8 -25.5104 2.00000 9 -25.4900 2.00000 10 -25.2770 2.00000 11 -25.1184 2.00000 12 -25.1003 2.00000 13 -24.6573 2.00000 14 -24.6523 2.00000 15 -24.3847 2.00000 16 -24.3781 2.00000 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1.7547 0.00000 169 1.9021 0.00000 170 1.9498 0.00000 171 1.9550 0.00000 172 2.1728 0.00000 173 2.4170 0.00000 174 2.4830 0.00000 175 2.6628 0.00000 176 2.7150 0.00000 177 2.8222 0.00000 178 2.8998 0.00000 179 2.8999 0.00000 180 2.9390 0.00000 181 2.9527 0.00000 182 3.0787 0.00000 183 3.1104 0.00000 184 3.2326 0.00000 185 3.2495 0.00000 186 3.4720 0.00000 187 3.4820 0.00000 188 3.6979 0.00000 189 3.7386 0.00000 190 3.7493 0.00000 191 3.8149 0.00000 192 3.9449 0.00000 193 4.0169 0.00000 194 4.1420 0.00000 195 4.2011 0.00000 196 4.2060 0.00000 197 4.2941 0.00000 198 4.4034 0.00000 199 4.4660 0.00000 200 4.5190 0.00000 201 4.6766 0.00000 202 4.8212 0.00000 203 4.8829 0.00000 204 5.0124 0.00000 205 5.1214 0.00000 206 5.2107 0.00000 207 5.2139 0.00000 208 5.2440 0.00000 209 5.2879 0.00000 210 5.2990 0.00000 211 5.3968 0.00000 212 5.4033 0.00000 213 5.4996 0.00000 214 5.5810 0.00000 215 5.6139 0.00000 216 5.6308 0.00000 217 5.7470 0.00000 218 5.8005 0.00000 219 5.8347 0.00000 220 5.8741 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2.00000 44 -14.2572 2.00000 45 -13.9263 2.00000 46 -13.8546 2.00000 47 -13.3518 2.00000 48 -13.3470 2.00000 49 -13.1347 2.00000 50 -13.0658 2.00000 51 -12.9131 2.00000 52 -12.8904 2.00000 53 -12.7244 2.00000 54 -12.5636 2.00000 55 -12.0482 2.00000 56 -11.9809 2.00000 57 -11.6077 2.00000 58 -11.5347 2.00000 59 -11.4818 2.00000 60 -11.3258 2.00000 61 -11.2644 2.00000 62 -11.2095 2.00000 63 -10.9454 2.00000 64 -10.8400 2.00000 65 -10.7739 2.00000 66 -10.7164 2.00000 67 -10.7157 2.00000 68 -10.6815 2.00000 69 -10.6175 2.00000 70 -10.5480 2.00000 71 -10.3476 2.00000 72 -10.2351 2.00000 73 -10.1817 2.00000 74 -10.0883 2.00000 75 -10.0595 2.00000 76 -9.9897 2.00000 77 -9.9326 2.00000 78 -9.9076 2.00000 79 -9.7413 2.00000 80 -9.7282 2.00000 81 -9.6973 2.00000 82 -9.6396 2.00000 83 -9.4928 2.00000 84 -9.3898 2.00000 85 -9.0563 2.00000 86 -8.8888 2.00000 87 -8.7818 2.00000 88 -8.7484 2.00000 89 -8.5668 2.00000 90 -8.5207 2.00000 91 -8.4577 2.00000 92 -8.4523 2.00000 93 -8.3607 2.00000 94 -8.3215 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Force = 0.4011695E-03[-0.830E-04, 0.885E-03] d Energy = 0.4392852E-03-0.381E-04 d Force = 0.8256445E+01[ 0.829E+01, 0.822E+01] d Ewald = 0.8256481E+01-0.366E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9853177E-03 (-0.1053059E+00) number of electron 320.0000011 magnetization augmentation part 24.2936032 magnetization free energy = -0.499379145823E+03 energy without entropy= -0.499378948329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1910678E-02 (-0.2155464E-02) number of electron 320.0000011 magnetization augmentation part 24.2946438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 0.9821 free energy = -0.499381056501E+03 energy without entropy= -0.499380899531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1146263E-03 (-0.4263622E-04) number of electron 320.0000011 magnetization augmentation part 24.2945171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 1.0509 1.6818 free energy = -0.499380941875E+03 energy without entropy= -0.499380797833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1765994E-04 (-0.2378175E-04) number of electron 320.0000011 magnetization augmentation part 24.2944875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.1676 0.9982 0.9982 free energy = -0.499380924215E+03 energy without entropy= -0.499380795468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5123231E-05 (-0.4587791E-05) number of electron 320.0000011 magnetization augmentation part 24.2944875 magnetization free energy = -0.499380929338E+03 energy without entropy= -0.499380808156E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5909 2 -41.5909 3 -44.6625 4 -44.6625 5-100.1065 6 -95.9461 7-100.1065 8 -95.9461 9 -79.8714 10 -75.5978 11 -79.8714 12 -75.5978 13 -80.1823 14 -75.2082 15 -80.1823 16 -75.2082 17 -79.4604 18 -76.1078 19 -79.4604 20 -76.1078 21 -79.7718 22 -75.8676 23 -79.7718 24 -75.8676 25 -78.5068 26 -77.0332 27 -78.5068 28 -77.0332 29 -78.3619 30 -76.5998 31 -78.3619 32 -76.5998 33 -77.4946 34 -77.2043 35 -77.4946 36 -77.2043 37 -80.8235 38 -80.7458 39 -80.8235 40 -80.7458 41 -80.6996 42 -80.7889 43 -80.6996 44 -80.7889 45 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-.244E+03 0.150E+02 -.603E+02 0.250E+03 -.132E+01 0.589E+01 -.589E+01 0.238E-03 0.347E-04 -.455E-03 -.332E+02 0.227E+02 -.378E+01 0.395E+02 -.254E+02 -.276E+00 -.628E+01 0.271E+01 0.403E+01 0.301E-04 0.573E-05 -.529E-03 ----------------------------------------------------------------------------------------------- 0.156E+02 0.381E+02 0.140E+03 0.774E-12 -.572E-12 -.385E-12 -.156E+02 -.381E+02 -.140E+03 -.672E-02 0.107E-01 -.140E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.95621 9.80154 15.11426 0.015870 0.016615 0.021774 3.35098 4.85125 15.11426 0.015870 0.016615 0.021774 7.00576 9.10982 21.21643 -0.019440 -0.008720 -0.001110 3.40053 4.15952 21.21643 -0.019440 -0.008720 -0.001110 3.22534 8.19583 18.99199 0.089318 -0.067127 0.024862 3.81102 1.51853 12.62413 -0.005408 -0.024992 -0.039634 6.83057 3.24554 18.99199 0.089318 -0.067127 0.024862 0.20579 6.46882 12.62413 -0.005408 -0.024992 -0.039634 0.86412 2.45616 18.76104 0.075514 -0.006370 -0.045378 6.31312 7.39574 12.30264 -0.022855 0.044752 0.001756 4.46936 7.40646 18.76104 0.075514 -0.006370 -0.045378 2.70789 2.44545 12.30264 -0.022855 0.044752 0.001756 3.34956 8.79457 20.43642 -0.027980 0.057601 0.006870 3.90486 0.35934 11.77248 0.002391 -0.024341 -0.014628 6.95479 3.84428 20.43642 -0.027980 0.057601 0.006870 0.29962 5.30964 11.77248 0.002391 -0.024341 -0.014628 3.06470 9.30047 18.07290 -0.025003 -0.066639 0.065360 3.56851 1.00041 14.09558 -0.000303 0.000951 0.014137 6.66994 4.35017 18.07290 -0.025003 -0.066639 0.065360 -0.03672 5.95071 14.09558 -0.000303 0.000951 0.014137 2.07650 7.26211 19.02002 -0.043467 0.066219 -0.069674 5.10913 2.29357 12.69637 -0.000732 0.013686 0.001230 5.68174 2.31181 19.02002 -0.043467 0.066219 -0.069674 1.50390 7.24386 12.69637 -0.000732 0.013686 0.001230 1.11971 0.65582 16.51452 -0.001049 -0.024360 0.010003 5.40984 8.80104 14.20884 -0.020648 -0.021271 0.029636 4.72494 5.60612 16.51452 -0.001049 -0.024360 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15.50201 -0.002148 0.015937 -0.014769 6.08777 2.02592 13.79039 0.018294 0.000028 0.023815 5.01163 2.94174 15.50201 -0.002148 0.015937 -0.014769 2.48254 6.97622 13.79039 0.018294 0.000028 0.023815 0.15815 7.03936 15.16432 -0.001154 -0.002261 0.016845 0.31063 2.39780 14.44284 0.002368 0.001813 -0.010547 3.76339 2.08906 15.16432 -0.001154 -0.002261 0.016845 3.91586 7.34809 14.44284 0.002368 0.001813 -0.010547 1.09554 1.20158 19.82373 -0.009318 0.026966 0.012732 1.30480 6.94729 21.66574 -0.034214 0.010414 -0.001522 4.70078 6.15187 19.82373 -0.009318 0.026966 0.012732 4.91004 1.99700 21.66574 -0.034214 0.010414 -0.001522 2.10790 0.10859 20.41656 0.023018 -0.005386 0.029225 2.16272 8.21526 21.47014 0.003529 -0.010347 0.035029 5.71313 5.05888 20.41656 0.023018 -0.005386 0.029225 5.76796 3.26496 21.47014 0.003529 -0.010347 0.035029 0.99885 4.89637 20.56076 0.011750 0.051839 0.011008 1.06144 3.29433 21.81898 0.006199 -0.139217 -0.052283 4.60409 9.84666 20.56076 0.011750 0.051839 0.011008 4.66667 8.24462 21.81898 0.006199 -0.139217 -0.052283 1.97431 6.05838 20.01395 -0.010869 0.008501 -0.036669 1.81278 1.97262 21.66004 0.007227 0.008380 -0.005563 5.57955 1.10808 20.01395 -0.010869 0.008501 -0.036669 5.41802 6.92291 21.66004 0.007227 0.008380 -0.005563 2.74381 5.60683 23.42509 0.016368 0.024133 0.012277 2.44230 3.12895 18.92429 0.037353 0.008277 -0.013567 6.34904 0.65653 23.42509 0.016368 0.024133 0.012277 6.04754 8.07925 18.92429 0.037353 0.008277 -0.013567 0.03092 9.34961 23.84999 0.001819 0.010537 -0.017787 0.45211 7.93985 18.89785 -0.024897 -0.013240 0.008200 3.63615 4.39931 23.84999 0.001819 0.010537 -0.017787 4.05735 2.98955 18.89785 -0.024897 -0.013240 0.008200 ----------------------------------------------------------------------------------- total drift: -0.002572 -0.007600 -0.006146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6828604825 eV energy without entropy= -504.6827392999 energy(sigma->0) = -504.68279989 d Force = 0.2987068E-02[ 0.240E-02, 0.357E-02] d Energy = 0.3004023E-02-0.170E-04 d Force = 0.7162746E+01[ 0.718E+01, 0.715E+01] d Ewald = 0.7162729E+01 0.171E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003004 1 .order -0.002987 -0.003569 -0.002405 (g-gl).g = 0.129E-01 g.g = 0.195E-01 gl.gl = 0.274E-01 g(Force) = 0.195E-01 g(Stress)= 0.000E+00 ortho =-0.640E-03 gamma = 0.46895 trial = 0.18570 opt step = 0.56933 (harmonic = 0.56933) maximal distance =0.00980636 next E = -504.685328 (d E = -0.00547) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5474429E-02 (-0.4483519E+00) number of electron 320.0000016 magnetization augmentation part 24.2892524 magnetization free energy = -0.499375449786E+03 energy without entropy= -0.499375356964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8094334E-02 (-0.9135177E-02) number of electron 320.0000016 magnetization augmentation part 24.2917405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 0.9780 free energy = -0.499383544120E+03 energy without entropy= -0.499383488808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4963193E-03 (-0.1784795E-03) number of electron 320.0000016 magnetization augmentation part 24.2911489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 1.0478 1.6912 free energy = -0.499383047801E+03 energy without entropy= -0.499383003318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9659802E-04 (-0.1027815E-03) number of electron 320.0000016 magnetization augmentation part 24.2910018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.1745 0.9959 0.9959 free energy = -0.499382951203E+03 energy without entropy= -0.499382918438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1216241E-04 (-0.2005389E-04) number of electron 320.0000016 magnetization augmentation part 24.2909726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 2.3999 1.0679 1.0679 0.8519 free energy = -0.499382963365E+03 energy without entropy= -0.499382935534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6023958E-05 (-0.2480454E-05) number of electron 320.0000016 magnetization augmentation part 24.2909726 magnetization free energy = -0.499382969389E+03 energy without entropy= -0.499382943672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6001 2 -41.6001 3 -44.6582 4 -44.6582 5-100.1111 6 -95.9586 7-100.1111 8 -95.9586 9 -79.8892 10 -75.6090 11 -79.8892 12 -75.6090 13 -80.1856 14 -75.2336 15 -80.1856 16 -75.2336 17 -79.4544 18 -76.1193 19 -79.4544 20 -76.1193 21 -79.7767 22 -75.8631 23 -79.7767 24 -75.8631 25 -78.5127 26 -77.0414 27 -78.5127 28 -77.0414 29 -78.3565 30 -76.6060 31 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0.036799 0.005283 0.20424 6.46563 12.62384 0.046396 0.087399 0.005625 0.86640 2.45704 18.76333 0.085369 -0.023741 -0.053752 6.31124 7.39256 12.30031 -0.001434 0.013602 0.002771 4.47164 7.40733 18.76333 0.085369 -0.023741 -0.053752 2.70600 2.44227 12.30031 -0.001434 0.013602 0.002771 3.35205 8.79305 20.44131 -0.026505 0.040948 -0.012158 3.90581 0.35574 11.77446 -0.001005 -0.056692 -0.038882 6.95729 3.84275 20.44131 -0.026505 0.040948 -0.012158 0.30058 5.30604 11.77446 -0.001005 -0.056692 -0.038882 3.06509 9.30326 18.07891 -0.005777 -0.113727 0.093691 3.56703 1.00001 14.09650 -0.004150 -0.007242 -0.005091 6.67032 4.35297 18.07891 -0.005777 -0.113727 0.093691 -0.03820 5.95030 14.09650 -0.004150 -0.007242 -0.005091 2.07769 7.26318 19.02163 -0.024153 0.058970 -0.071269 5.10822 2.29315 12.69684 -0.065610 -0.026157 -0.015195 5.68292 2.31288 19.02163 -0.024153 0.058970 -0.071269 1.50298 7.24344 12.69684 -0.065610 -0.026157 -0.015195 1.11594 0.65228 16.51632 0.000014 0.023327 0.073575 5.41026 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3.29438 21.79809 -0.171047 -0.061474 -0.094433 4.60579 9.84865 20.56081 0.025190 0.069761 0.015706 4.66749 8.24468 21.79809 -0.171047 -0.061474 -0.094433 1.97670 6.05956 20.01409 -0.010196 0.031066 -0.067372 1.81424 1.97277 21.66456 0.010253 0.062104 0.018033 5.58194 1.10926 20.01409 -0.010196 0.031066 -0.067372 5.41947 6.92307 21.66456 0.010253 0.062104 0.018033 2.74623 5.61133 23.42261 0.028541 0.014415 0.010122 2.44384 3.13026 18.92502 0.020166 0.003681 -0.028403 6.35147 0.66103 23.42261 0.028541 0.014415 0.010122 6.04908 8.08055 18.92502 0.020166 0.003681 -0.028403 0.02651 9.34968 23.85192 -0.003378 0.033793 -0.041429 0.45305 7.94186 18.89661 -0.025259 -0.012310 0.009009 3.63175 4.39939 23.85192 -0.003378 0.033793 -0.041429 4.05828 2.99157 18.89661 -0.025259 -0.012310 0.009009 ----------------------------------------------------------------------------------- total drift: -0.003012 -0.001330 -0.004570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6853808140 eV energy without entropy= -504.6853550971 energy(sigma->0) = -504.68536796 d Force = 0.2523837E-02[ 0.794E-04, 0.497E-02] d Energy = 0.2520332E-02 0.351E-05 d Force = 0.1490044E+02[ 0.150E+02, 0.148E+02] d Ewald = 0.1490031E+02 0.132E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1358910E-02 (-0.1451039E+00) number of electron 320.0000019 magnetization augmentation part 24.2898368 magnetization free energy = -0.499384322275E+03 energy without entropy= -0.499384299702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2598237E-02 (-0.2925022E-02) number of electron 320.0000019 magnetization augmentation part 24.2909824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 0.9310 free energy = -0.499386920513E+03 energy without entropy= -0.499386905833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1419957E-03 (-0.5696963E-04) number of electron 320.0000019 magnetization augmentation part 24.2907660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 0.9373 1.9149 free energy = -0.499386778517E+03 energy without entropy= -0.499386766209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2348714E-04 (-0.4983956E-04) number of electron 320.0000019 magnetization augmentation part 24.2907573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.2122 0.9036 0.9036 free energy = -0.499386755030E+03 energy without entropy= -0.499386745801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2067864E-05 (-0.1048496E-04) number of electron 320.0000019 magnetization augmentation part 24.2906890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 2.4553 0.9975 0.9975 0.7926 free energy = -0.499386752962E+03 energy without entropy= -0.499386744795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2264667E-05 (-0.1551940E-05) number of electron 320.0000019 magnetization augmentation part 24.2906890 magnetization free energy = -0.499386755227E+03 energy without entropy= -0.499386747696E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6097 2 -41.6097 3 -44.6537 4 -44.6537 5-100.1121 6 -95.9692 7-100.1121 8 -95.9692 9 -79.8948 10 -75.6206 11 -79.8948 12 -75.6206 13 -80.1870 14 -75.2420 15 -80.1870 16 -75.2420 17 -79.4558 18 -76.1259 19 -79.4558 20 -76.1259 21 -79.7751 22 -75.8753 23 -79.7751 24 -75.8753 25 -78.5202 26 -77.0474 27 -78.5202 28 -77.0474 29 -78.3567 30 -76.6151 31 -78.3567 32 -76.6151 33 -77.4960 34 -77.2143 35 -77.4960 36 -77.2143 37 -80.8208 38 -80.7253 39 -80.8208 40 -80.7253 41 -80.6993 42 -80.7598 43 -80.6993 44 -80.7598 45 -81.6974 46 -79.9513 47 -81.6974 48 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0.228E+02 -.346E+01 0.395E+02 -.255E+02 -.607E+00 -.628E+01 0.272E+01 0.405E+01 0.157E-03 0.882E-04 -.129E-02 ----------------------------------------------------------------------------------------------- 0.140E+02 0.381E+02 0.142E+03 -.924E-13 0.604E-13 0.420E-11 -.140E+02 -.381E+02 -.142E+03 -.130E-01 -.134E-01 -.245E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.95185 9.80270 15.11366 0.018625 0.006008 0.022105 3.34662 4.85241 15.11366 0.018625 0.006008 0.022105 7.00710 9.11065 21.21837 -0.017056 -0.015414 0.000969 3.40187 4.16035 21.21837 -0.017056 -0.015414 0.000969 3.22975 8.19479 18.99704 0.009331 0.018491 0.028217 3.80902 1.51431 12.62373 0.036105 0.051067 -0.004643 6.83498 3.24450 18.99704 0.009331 0.018491 0.028217 0.20379 6.46461 12.62373 0.036105 0.051067 -0.004643 0.86855 2.45732 18.76414 0.061274 -0.016983 -0.045644 6.31013 7.39084 12.29897 0.008386 0.003996 0.003367 4.47379 7.40762 18.76414 0.061274 -0.016983 -0.045644 2.70489 2.44055 12.29897 0.008386 0.003996 0.003367 3.35325 8.79255 20.44405 -0.017233 0.024261 -0.016997 3.90636 0.35310 11.77524 -0.005305 -0.016510 -0.013443 6.95849 3.84226 20.44405 -0.017233 0.024261 -0.016997 0.30113 5.30339 11.77524 -0.005305 -0.016510 -0.013443 3.06525 9.30379 18.08332 0.001666 -0.073290 0.053734 3.56613 0.99970 14.09698 -0.004070 -0.004394 -0.018828 6.67049 4.35350 18.08332 0.001666 -0.073290 0.053734 -0.03911 5.94999 14.09698 -0.004070 -0.004394 -0.018828 2.07814 7.26437 19.02188 -0.000061 0.047876 -0.063303 5.10705 2.29265 12.69697 -0.061940 -0.021998 -0.021119 5.68338 2.31408 19.02188 -0.000061 0.047876 -0.063303 1.50181 7.24295 12.69697 -0.061940 -0.021998 -0.021119 1.11374 0.65044 16.51808 0.007281 0.008328 0.062556 5.41010 8.79587 14.20533 -0.037311 0.007381 0.019110 4.71898 5.60073 16.51808 0.007281 0.008328 0.062556 1.80486 3.84558 14.20533 -0.037311 0.007381 0.019110 1.83972 5.22490 16.63685 0.012470 -0.011222 0.038190 4.87141 4.60750 13.87601 -0.024429 0.011636 0.010335 5.44496 0.27460 16.63685 0.012470 -0.011222 0.038190 1.26618 9.55780 13.87601 -0.024429 0.011636 0.010335 0.51329 7.70766 15.88274 0.009166 0.006453 -0.012261 6.68864 1.91643 14.63390 0.031905 -0.010779 0.007644 4.11853 2.75737 15.88274 0.009166 0.006453 -0.012261 3.08341 6.86672 14.63390 0.031905 -0.010779 0.007644 1.27878 0.61599 20.62968 -0.000197 -0.018887 -0.003411 1.33941 7.89763 21.95380 0.046505 -0.070131 -0.024152 4.88402 5.56629 20.62968 -0.000197 -0.018887 -0.003411 4.94464 2.94734 21.95380 0.046505 -0.070131 -0.024152 1.81001 5.44783 20.80882 -0.016873 0.016953 0.022795 1.91125 2.88713 22.05546 0.114843 -0.082155 -0.005052 5.41524 0.49754 20.80882 -0.016873 0.016953 0.022795 5.51648 7.83742 22.05546 0.114843 -0.082155 -0.005052 3.51080 5.07136 23.15768 -0.033976 -0.002129 0.024367 3.28517 3.33557 19.40309 0.020513 0.014283 0.032357 7.11604 0.12107 23.15768 -0.033976 -0.002129 0.024367 6.89041 8.28587 19.40309 0.020513 0.014283 0.032357 0.89549 1.35594 17.15388 0.012704 -0.035428 -0.030730 5.72798 8.27116 13.36442 0.014980 -0.002526 -0.001443 4.50072 6.30623 17.15388 0.012704 -0.035428 -0.030730 2.12274 3.32086 13.36442 0.014980 -0.002526 -0.001443 1.82181 0.11913 16.92971 -0.005516 -0.002485 -0.005015 4.70970 9.44712 13.93448 0.015494 -0.002265 -0.014751 5.42705 5.06942 16.92971 -0.005516 -0.002485 -0.005015 1.10447 4.49683 13.93448 0.015494 -0.002265 -0.014751 1.11642 4.59862 16.45309 0.017186 0.000717 -0.043235 5.72156 5.13425 13.91391 0.004258 -0.002055 -0.005392 4.72166 9.54891 16.45309 0.017186 0.000717 -0.043235 2.11633 0.18396 13.91391 0.004258 -0.002055 -0.005392 1.41534 6.11079 16.49665 0.032325 -0.026134 0.011128 4.97050 3.84785 13.22864 0.004372 0.001385 0.014978 5.02057 1.16049 16.49665 0.032325 -0.026134 0.011128 1.36527 8.79814 13.22864 0.004372 0.001385 0.014978 1.40189 7.89517 15.49770 -0.006104 0.018503 -0.012035 6.08974 2.02468 13.78847 -0.003112 0.006624 -0.006444 5.00713 2.94488 15.49770 -0.006104 0.018503 -0.012035 2.48450 6.97498 13.78847 -0.003112 0.006624 -0.006444 0.15730 7.03505 15.16339 -0.001493 0.005831 0.019652 0.31475 2.39509 14.43632 -0.023185 -0.009585 -0.003356 3.76253 2.08476 15.16339 -0.001493 0.005831 0.019652 3.91999 7.34538 14.43632 -0.023185 -0.009585 -0.003356 1.09912 1.20085 19.82854 -0.003193 0.023009 0.003184 1.30707 6.94559 21.66831 -0.048021 0.056658 0.014708 4.70435 6.15115 19.82854 -0.003193 0.023009 0.003184 4.91231 1.99529 21.66831 -0.048021 0.056658 0.014708 2.11191 0.10809 20.42123 0.003336 0.001978 0.030596 2.16436 8.21359 21.47409 -0.062253 -0.016008 0.081358 5.71715 5.05839 20.42123 0.003336 0.001978 0.030596 5.76959 3.26330 21.47409 -0.062253 -0.016008 0.081358 1.00179 4.90019 20.56099 0.018889 0.070086 0.015190 1.06107 3.29382 21.78499 -0.147702 -0.069657 -0.083488 4.60702 9.85049 20.56099 0.018889 0.070086 0.015190 4.66631 8.24412 21.78499 -0.147702 -0.069657 -0.083488 1.97800 6.06054 20.01351 -0.012666 0.034200 -0.067031 1.81518 1.97347 21.66738 0.015614 0.039799 0.012952 5.58323 1.11025 20.01351 -0.012666 0.034200 -0.067031 5.42042 6.92376 21.66738 0.015614 0.039799 0.012952 2.74792 5.61409 23.42125 0.015175 0.021433 0.018036 2.44493 3.13105 18.92517 0.017549 0.004138 -0.027532 6.35316 0.66380 23.42125 0.015175 0.021433 0.018036 6.05017 8.08135 18.92517 0.017549 0.004138 -0.027532 0.02391 9.35006 23.85264 -0.003846 0.021976 -0.025207 0.45335 7.94292 18.89597 -0.014408 -0.013035 0.006987 3.62915 4.39976 23.85264 -0.003846 0.021976 -0.025207 4.05859 2.99263 18.89597 -0.014408 -0.013035 0.006987 ----------------------------------------------------------------------------------- total drift: -0.000427 0.002156 -0.004390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6894599236 eV energy without entropy= -504.6894523925 energy(sigma->0) = -504.68945616 d Force = 0.4055843E-02[ 0.365E-02, 0.446E-02] d Energy = 0.4079110E-02-0.233E-04 d Force = 0.8769544E+01[ 0.880E+01, 0.874E+01] d Ewald = 0.8769561E+01-0.174E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004079 1 .order -0.004056 -0.004464 -0.003647 (g-gl).g = 0.218E-01 g.g = 0.220E-01 gl.gl = 0.195E-01 g(Force) = 0.220E-01 g(Stress)= 0.000E+00 ortho = 0.207E-03 gamma = 1.11529 trial = 0.20064 opt step = 0.80257 (harmonic = 1.09604) maximal distance =0.01764521 next E = -504.697575 (d E = -0.01219) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1538974E-01 (-0.1301332E+01) number of electron 320.0000023 magnetization augmentation part 24.2864470 magnetization free energy = -0.499371363225E+03 energy without entropy= -0.499371356896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2319353E-01 (-0.2609809E-01) number of electron 320.0000023 magnetization augmentation part 24.2914041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 0.9276 free energy = -0.499394556753E+03 energy without entropy= -0.499394555241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1296817E-02 (-0.5115582E-03) number of electron 320.0000023 magnetization augmentation part 24.2895742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 0.9343 1.9251 free energy = -0.499393259936E+03 energy without entropy= -0.499393259069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2603059E-03 (-0.4567587E-03) number of electron 320.0000023 magnetization augmentation part 24.2889758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.2087 0.8993 0.8993 free energy = -0.499392999631E+03 energy without entropy= -0.499392999304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4266190E-04 (-0.9533908E-04) number of electron 320.0000023 magnetization augmentation part 24.2889982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 2.4545 0.9962 0.9962 0.7956 free energy = -0.499392956969E+03 energy without entropy= -0.499392956756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5397043E-05 (-0.1519407E-04) number of electron 320.0000023 magnetization augmentation part 24.2891835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 2.5312 0.9570 0.9570 1.0640 1.0640 free energy = -0.499392962366E+03 energy without entropy= -0.499392962207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1075929E-05 (-0.8701220E-06) number of electron 320.0000023 magnetization augmentation part 24.2891835 magnetization free energy = -0.499392961290E+03 energy without entropy= -0.499392961160E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6375 2 -41.6375 3 -44.6410 4 -44.6410 5-100.1156 6 -95.9990 7-100.1156 8 -95.9990 9 -79.9109 10 -75.6534 11 -79.9109 12 -75.6534 13 -80.1918 14 -75.2635 15 -80.1918 16 -75.2635 17 -79.4615 18 -76.1437 19 -79.4615 20 -76.1437 21 -79.7706 22 -75.9104 23 -79.7706 24 -75.9104 25 -78.5425 26 -77.0638 27 -78.5425 28 -77.0638 29 -78.3563 30 -76.6409 31 -78.3563 32 -76.6409 33 -77.5024 34 -77.2367 35 -77.5024 36 -77.2367 37 -80.8061 38 -80.7070 39 -80.8061 40 -80.7070 41 -80.6908 42 -80.7212 43 -80.6908 44 -80.7212 45 -81.6729 46 -79.9437 47 -81.6729 48 -79.9437 49 -42.4823 50 -39.3792 51 -42.4823 52 -39.3792 53 -42.3346 54 -40.4600 55 -42.3346 56 -40.4600 57 -42.2960 58 -39.8501 59 -42.2960 60 -39.8501 61 -41.7045 62 -39.7227 63 -41.7045 64 -39.7227 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----------------------------------------------------------------------------------------------- 0.116E+02 0.399E+02 0.145E+03 0.924E-13 -.107E-12 -.546E-11 -.116E+02 -.399E+02 -.145E+03 -.823E-02 -.172E-01 -.541E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.94740 9.80419 15.11338 0.015419 -0.008990 0.024867 3.34216 4.85389 15.11338 0.015419 -0.008990 0.024867 7.00824 9.11129 21.22048 -0.012716 -0.016876 0.006047 3.40300 4.16100 21.22048 -0.012716 -0.016876 0.006047 3.23515 8.19432 19.00273 -0.049273 -0.039005 0.092763 3.80766 1.51126 12.62338 0.003899 -0.058900 -0.036924 6.84038 3.24402 19.00273 -0.049273 -0.039005 0.092763 0.20242 6.46156 12.62338 0.003899 -0.058900 -0.036924 0.87502 2.45817 18.76657 -0.010957 0.003927 -0.020774 6.30679 7.38568 12.29496 0.038482 -0.025132 0.006069 4.48025 7.40846 18.76657 -0.010957 0.003927 -0.020774 2.70155 2.43538 12.29496 0.038482 -0.025132 0.006069 3.35685 8.79107 20.45227 0.010297 -0.025948 -0.031871 3.90801 0.34515 11.77757 -0.018522 0.102601 0.061430 6.96208 3.84078 20.45227 0.010297 -0.025948 -0.031871 0.30277 5.29545 11.77757 -0.018522 0.102601 0.061430 3.06576 9.30538 18.09656 0.024362 0.048800 -0.064965 3.56341 0.99878 14.09843 -0.004067 0.003563 -0.059450 6.67100 4.35509 18.09656 0.024362 0.048800 -0.064965 -0.04183 5.94907 14.09843 -0.004067 0.003563 -0.059450 2.07952 7.26796 19.02263 0.071968 0.014790 -0.039048 5.10354 2.29115 12.69734 -0.052110 -0.010146 -0.037823 5.68475 2.31766 19.02263 0.071968 0.014790 -0.039048 1.49830 7.24145 12.69734 -0.052110 -0.010146 -0.037823 1.10715 0.64492 16.52337 0.028501 -0.034978 0.031800 5.40962 8.79027 14.20198 -0.024623 0.012879 -0.006644 4.71239 5.59521 16.52337 0.028501 -0.034978 0.031800 1.80438 3.83998 14.20198 -0.024623 0.012879 -0.006644 1.83385 5.23106 16.63616 0.017177 -0.028944 0.017297 4.87232 4.60357 13.88143 -0.054686 -0.030914 -0.007608 5.43909 0.28076 16.63616 0.017177 -0.028944 0.017297 1.26708 9.55387 13.88143 -0.054686 -0.030914 -0.007608 0.51243 7.70271 15.88289 0.015651 0.019565 -0.006361 6.69212 1.91537 14.62864 0.038318 -0.023458 0.032410 4.11766 2.75241 15.88289 0.015651 0.019565 -0.006361 3.08688 6.86566 14.62864 0.038318 -0.023458 0.032410 1.28156 0.61387 20.63329 0.012229 -0.031228 0.001269 1.33850 7.89532 21.95807 0.081754 0.005654 -0.028761 4.88679 5.56417 20.63329 0.012229 -0.031228 0.001269 4.94374 2.94502 21.95807 0.081754 0.005654 -0.028761 1.81250 5.45312 20.80869 0.013622 0.005466 0.025026 1.90499 2.89373 22.04977 0.007193 0.011247 -0.032277 5.41773 0.50283 20.80869 0.013622 0.005466 0.025026 5.51023 7.84402 22.04977 0.007193 0.011247 -0.032277 3.51168 5.07245 23.16017 0.003972 0.010157 -0.048055 3.28841 3.33986 19.40230 -0.002095 0.025663 0.042270 7.11692 0.12216 23.16017 0.003972 0.010157 -0.048055 6.89365 8.29016 19.40230 -0.002095 0.025663 0.042270 0.89271 1.35561 17.15275 0.001272 0.004628 0.006864 5.73022 8.26555 13.35969 0.004887 0.009692 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5.42326 6.92584 21.67582 0.030222 -0.020096 0.001215 2.75300 5.62239 23.41719 -0.022219 0.040840 0.040372 2.44821 3.13344 18.92561 0.009948 0.005745 -0.024933 6.35823 0.67209 23.41719 -0.022219 0.040840 0.040372 6.05344 8.08374 18.92561 0.009948 0.005745 -0.024933 0.01611 9.35117 23.85482 -0.006054 -0.011827 0.021822 0.45425 7.94609 18.89406 0.018341 -0.015217 0.000675 3.62134 4.40088 23.85482 -0.006054 -0.011827 0.021822 4.05949 2.99580 18.89406 0.018341 -0.015217 0.000675 ----------------------------------------------------------------------------------- total drift: -0.004411 0.002187 0.003155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6965799798 eV energy without entropy= -504.6965798503 energy(sigma->0) = -504.69657992 d Force = 0.6993819E-02[ 0.305E-02, 0.109E-01] d Energy = 0.7120056E-02-0.126E-03 d Force = 0.2662669E+02[ 0.269E+02, 0.264E+02] d Ewald = 0.2662730E+02-0.612E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2960221E-02 (-0.1936189E+00) number of electron 320.0000022 magnetization augmentation part 24.2872690 magnetization free energy = -0.499390002145E+03 energy without entropy= -0.499390002049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3441983E-02 (-0.3898550E-02) number of electron 320.0000022 magnetization augmentation part 24.2886928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9268 0.9268 free energy = -0.499393444128E+03 energy without entropy= -0.499393444080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2026011E-03 (-0.7662505E-04) number of electron 320.0000022 magnetization augmentation part 24.2884173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 0.9403 1.9017 free energy = -0.499393241527E+03 energy without entropy= -0.499393241491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4240150E-04 (-0.6746244E-04) number of electron 320.0000022 magnetization augmentation part 24.2883897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.2077 0.9031 0.9031 free energy = -0.499393199125E+03 energy without entropy= -0.499393199104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3535752E-05 (-0.1449911E-04) number of electron 320.0000022 magnetization augmentation part 24.2883082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 2.4438 0.9995 0.9995 0.7954 free energy = -0.499393195589E+03 energy without entropy= -0.499393195572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2358818E-05 (-0.2323478E-05) number of electron 320.0000022 magnetization augmentation part 24.2883082 magnetization free energy = -0.499393197948E+03 energy without entropy= -0.499393197933E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6332 4 -44.6332 5-100.1164 6 -96.0149 7-100.1164 8 -96.0149 9 -79.9172 10 -75.6704 11 -79.9172 12 -75.6704 13 -80.1939 14 -75.2764 15 -80.1939 16 -75.2764 17 -79.4626 18 -76.1550 19 -79.4626 20 -76.1550 21 -79.7676 22 -75.9283 23 -79.7676 24 -75.9283 25 -78.5528 26 -77.0738 27 -78.5528 28 -77.0738 29 -78.3578 30 -76.6548 31 -78.3578 32 -76.6548 33 -77.5079 34 -77.2491 35 -77.5079 36 -77.2491 37 -80.7988 38 -80.6974 39 -80.7988 40 -80.6974 41 -80.6854 42 -80.7014 43 -80.6854 44 -80.7014 45 -81.6593 46 -79.9398 47 -81.6593 48 -79.9398 49 -42.4968 50 -39.3837 51 -42.4968 52 -39.3837 53 -42.3442 54 -40.4727 55 -42.3442 56 -40.4727 57 -42.2987 58 -39.8648 59 -42.2987 60 -39.8648 61 -41.7022 62 -39.7347 63 -41.7022 64 -39.7347 65 -41.3342 66 -39.6912 67 -41.3342 68 -39.6912 69 -39.9331 70 -40.9630 71 -39.9331 72 -40.9630 73 -43.7800 74 -44.2023 75 -43.7800 76 -44.2023 77 -44.1206 78 -43.9749 79 -44.1206 80 -43.9749 81 -43.9237 82 -44.4289 83 -43.9237 84 -44.4289 85 -43.5168 86 -44.0486 87 -43.5168 88 -44.0486 89 -45.5475 90 -43.3053 91 -45.5475 92 -43.3053 93 -45.4842 94 -43.3117 95 -45.4842 96 -43.3117 E-fermi : -1.7169 XC(G=0): -4.2414 alpha+bet : -3.1374 Fermi energy: -1.7169339594 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5675 2.00000 2 -28.5495 2.00000 3 -26.3822 2.00000 4 -26.3728 2.00000 5 -25.7405 2.00000 6 -25.6446 2.00000 7 -25.5414 2.00000 8 -25.4652 2.00000 9 -25.4577 2.00000 10 -25.2383 2.00000 11 -25.0857 2.00000 12 -25.0597 2.00000 13 -24.6690 2.00000 14 -24.6625 2.00000 15 -24.4244 2.00000 16 -24.4048 2.00000 17 -24.3949 2.00000 18 -24.3726 2.00000 19 -24.3671 2.00000 20 -24.3611 2.00000 21 -24.1711 2.00000 22 -24.0507 2.00000 23 -23.3179 2.00000 24 -23.2975 2.00000 25 -23.0817 2.00000 26 -23.0815 2.00000 27 -22.1146 2.00000 28 -22.1140 2.00000 29 -21.7988 2.00000 30 -21.7921 2.00000 31 -21.5968 2.00000 32 -21.5168 2.00000 33 -21.3018 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206.75654 208.93597 220.15654 2.33892 -2.13347 -0.99237 Kinetic 6062.92679 6081.54334 6269.00814 38.42848 -31.70268 -18.40328 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69167 -6.35714 -5.75049 0.06578 -0.18620 0.00557 ------------------------------------------------------------------------------------- Total 2.81783 0.86809 -2.76973 0.14539 -0.73364 -0.70170 in kB 2.43236 0.74934 -2.39084 0.12550 -0.63328 -0.60571 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 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----------------------------------------------------------------------------------- 6.94568 9.80476 15.11327 0.014159 -0.014653 0.027415 3.34045 4.85447 15.11327 0.014159 -0.014653 0.027415 7.00868 9.11154 21.22130 -0.011497 -0.017659 0.009958 3.40344 4.16124 21.22130 -0.011497 -0.017659 0.009958 3.23723 8.19413 19.00492 -0.072977 -0.061085 0.118753 3.80714 1.51008 12.62325 -0.008501 -0.101119 -0.047971 6.84247 3.24384 19.00492 -0.072977 -0.061085 0.118753 0.20190 6.46038 12.62325 -0.008501 -0.101119 -0.047971 0.87751 2.45849 18.76751 -0.038088 0.011544 -0.012449 6.30550 7.38368 12.29341 0.049905 -0.036193 0.007127 4.48274 7.40879 18.76751 -0.038088 0.011544 -0.012449 2.70026 2.43339 12.29341 0.049905 -0.036193 0.007127 3.35824 8.79050 20.45544 0.021185 -0.045147 -0.038510 3.90864 0.34209 11.77847 -0.023443 0.147402 0.089530 6.96347 3.84021 20.45544 0.021185 -0.045147 -0.038510 0.30341 5.29238 11.77847 -0.023443 0.147402 0.089530 3.06596 9.30599 18.10166 0.033196 0.095055 -0.110543 3.56236 0.99842 14.09899 -0.004361 0.006424 -0.075821 6.67119 4.35570 18.10166 0.033196 0.095055 -0.110543 -0.04287 5.94871 14.09899 -0.004361 0.006424 -0.075821 2.08004 7.26934 19.02292 0.100630 0.002771 -0.030691 5.10218 2.29058 12.69749 -0.049357 -0.006063 -0.044273 5.68528 2.31905 19.02292 0.100630 0.002771 -0.030691 1.49695 7.24087 12.69749 -0.049357 -0.006063 -0.044273 1.10461 0.64278 16.52540 0.036292 -0.050909 0.020018 5.40943 8.78811 14.20068 -0.019634 0.014423 -0.017775 4.70984 5.59308 16.52540 0.036292 -0.050909 0.020018 1.80420 3.83782 14.20068 -0.019634 0.014423 -0.017775 1.83159 5.23343 16.63589 0.018081 -0.034481 0.007623 4.87266 4.60206 13.88352 -0.066260 -0.047123 -0.015233 5.43682 0.28314 16.63589 0.018081 -0.034481 0.007623 1.26743 9.55235 13.88352 -0.066260 -0.047123 -0.015233 0.51210 7.70080 15.88295 0.018634 0.024092 -0.005883 6.69346 1.91496 14.62661 0.041979 -0.027655 0.040023 4.11733 2.75050 15.88295 0.018634 0.024092 -0.005883 3.08822 6.86525 14.62661 0.041979 -0.027655 0.040023 1.28263 0.61306 20.63468 0.017422 -0.036569 0.002390 1.33816 7.89443 21.95972 0.095236 0.033925 -0.031022 4.88786 5.56335 20.63468 0.017422 -0.036569 0.002390 4.94339 2.94413 21.95972 0.095236 0.033925 -0.031022 1.81346 5.45517 20.80865 0.026063 0.002269 0.024471 1.90258 2.89627 22.04757 -0.042952 0.049524 -0.051056 5.41870 0.50487 20.80865 0.026063 0.002269 0.024471 5.50781 7.84657 22.04757 -0.042952 0.049524 -0.051056 3.51202 5.07287 23.16114 0.018219 0.014855 -0.075795 3.28966 3.34152 19.40200 -0.010273 0.030086 0.044965 7.11726 0.12257 23.16114 0.018219 0.014855 -0.075795 6.89490 8.29181 19.40200 -0.010273 0.030086 0.044965 0.89164 1.35548 17.15231 -0.002909 0.019738 0.021159 5.73109 8.26339 13.35786 0.000758 0.014599 0.040106 4.49687 6.30577 17.15231 -0.002909 0.019738 0.021159 2.12585 3.31309 13.35786 0.000758 0.014599 0.040106 1.81454 0.11559 16.93928 -0.011069 -0.002210 -0.010418 4.71030 9.43819 13.92449 0.022198 -0.013182 -0.007138 5.41977 5.06588 16.93928 -0.011069 -0.002210 -0.010418 1.10506 4.48790 13.92449 0.022198 -0.013182 -0.007138 1.10281 4.61474 16.44742 0.026109 -0.004289 -0.037843 5.72107 5.13036 13.91865 0.037293 0.016342 -0.004118 4.70804 9.56503 16.44742 0.026109 -0.004289 -0.037843 2.11584 0.18006 13.91865 0.037293 0.016342 -0.004118 1.41477 6.12287 16.49258 0.022974 -0.010728 0.019692 4.96885 3.84345 13.23265 0.004360 0.037367 0.043006 5.02001 1.17258 16.49258 0.022974 -0.010728 0.019692 1.36362 8.79375 13.23265 0.004360 0.037367 0.043006 1.39485 7.90043 15.49077 -0.010694 0.020760 -0.007740 6.09274 2.02292 13.78547 -0.014096 0.011098 -0.026180 5.00008 2.95014 15.49077 -0.010694 0.020760 -0.007740 2.48750 6.97322 13.78547 -0.014096 0.011098 -0.026180 0.15598 7.02858 15.16251 -0.005834 0.008683 0.013214 0.32043 2.39063 14.42624 -0.013203 0.001326 -0.002622 3.76122 2.07829 15.16251 -0.005834 0.008683 0.013214 3.92566 7.34093 14.42624 -0.013203 0.001326 -0.002622 1.10441 1.20042 19.83605 0.012748 0.007790 -0.005853 1.30945 6.94498 21.67277 -0.066807 -0.033912 -0.011551 4.70965 6.15072 19.83605 0.012748 0.007790 -0.005853 4.91469 1.99468 21.67277 -0.066807 -0.033912 -0.011551 2.11835 0.10730 20.42917 -0.031446 0.018142 0.029038 2.16553 8.21063 21.48201 -0.103266 -0.014634 0.114550 5.72359 5.05759 20.42917 -0.031446 0.018142 0.029038 5.77077 3.26034 21.48201 -0.103266 -0.014634 0.114550 1.00692 4.90782 20.56173 -0.006107 0.072214 0.014103 1.05616 3.29149 21.73053 -0.012093 -0.123740 -0.013927 4.61216 9.85811 20.56173 -0.006107 0.072214 0.014103 4.66139 8.24179 21.73053 -0.012093 -0.123740 -0.013927 1.98338 6.06465 20.01113 -0.022998 0.047115 -0.065229 1.81912 1.97635 21.67907 0.035268 -0.040032 -0.001018 5.58861 1.11436 20.01113 -0.022998 0.047115 -0.065229 5.42436 6.92664 21.67907 0.035268 -0.040032 -0.001018 2.75496 5.62559 23.41563 -0.035327 0.047696 0.048764 2.44947 3.13437 18.92579 0.007191 0.006359 -0.023467 6.36019 0.67529 23.41563 -0.035327 0.047696 0.048764 6.05470 8.08466 18.92579 0.007191 0.006359 -0.023467 0.01310 9.35160 23.85565 -0.007460 -0.024149 0.039457 0.45460 7.94732 18.89332 0.030754 -0.016071 -0.001237 3.61833 4.40131 23.85565 -0.007460 -0.024149 0.039457 4.05984 2.99702 18.89332 0.030754 -0.016071 -0.001237 ----------------------------------------------------------------------------------- total drift: -0.002975 0.001192 -0.006375 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6971810665 eV energy without entropy= -504.6971810514 energy(sigma->0) = -504.69718106 d Force = 0.5572147E-03[-0.607E-04, 0.118E-02] d Energy = 0.6010867E-03-0.439E-04 d Force = 0.1039908E+02[ 0.104E+02, 0.104E+02] d Ewald = 0.1039912E+02-0.444E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1029357E-02 (-0.2996413E+00) number of electron 320.0000020 magnetization augmentation part 24.2886117 magnetization free energy = -0.499392166233E+03 energy without entropy= -0.499392166225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5481986E-02 (-0.6102932E-02) number of electron 320.0000020 magnetization augmentation part 24.2884053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0494 1.0494 free energy = -0.499397648219E+03 energy without entropy= -0.499397648212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3138364E-03 (-0.1183880E-03) number of electron 320.0000020 magnetization augmentation part 24.2894274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 1.0145 1.7739 free energy = -0.499397334382E+03 energy without entropy= -0.499397334377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3614020E-04 (-0.6290713E-04) number of electron 320.0000020 magnetization augmentation part 24.2897555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 2.2300 1.0399 1.0399 free energy = -0.499397298242E+03 energy without entropy= -0.499397298238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8845644E-05 (-0.1056704E-04) number of electron 320.0000020 magnetization augmentation part 24.2895602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 2.3838 1.1113 1.1113 0.8127 free energy = -0.499397307088E+03 energy without entropy= -0.499397307084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4185800E-05 (-0.1518762E-05) number of electron 320.0000020 magnetization augmentation part 24.2895602 magnetization free energy = -0.499397311273E+03 energy without entropy= -0.499397311270E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6593 2 -41.6593 3 -44.6291 4 -44.6291 5-100.1141 6 -96.0211 7-100.1141 8 -96.0211 9 -79.9160 10 -75.6720 11 -79.9160 12 -75.6720 13 -80.2005 14 -75.2976 15 -80.2005 16 -75.2976 17 -79.4379 18 -76.1584 19 -79.4379 20 -76.1584 21 -79.7799 22 -75.9306 23 -79.7799 24 -75.9306 25 -78.5551 26 -77.0792 27 -78.5551 28 -77.0792 29 -78.3522 30 -76.6619 31 -78.3522 32 -76.6619 33 -77.5080 34 -77.2521 35 -77.5080 36 -77.2521 37 -80.7952 38 -80.6994 39 -80.7952 40 -80.6994 41 -80.6850 42 -80.6847 43 -80.6850 44 -80.6847 45 -81.6512 46 -79.9374 47 -81.6512 48 -79.9374 49 -42.4965 50 -39.3834 51 -42.4965 52 -39.3834 53 -42.3537 54 -40.4877 55 -42.3537 56 -40.4877 57 -42.2949 58 -39.8584 59 -42.2949 60 -39.8584 61 -41.6904 62 -39.7490 63 -41.6904 64 -39.7490 65 -41.3386 66 -39.6952 67 -41.3386 68 -39.6952 69 -39.9317 70 -40.9684 71 -39.9317 72 -40.9684 73 -43.7769 74 -44.2014 75 -43.7769 76 -44.2014 77 -44.1267 78 -44.0030 79 -44.1267 80 -44.0030 81 -43.9361 82 -44.3870 83 -43.9361 84 -44.3870 85 -43.5057 86 -44.0441 87 -43.5057 88 -44.0441 89 -45.5306 90 -43.3002 91 -45.5306 92 -43.3002 93 -45.4691 94 -43.3078 95 -45.4691 96 -43.3078 E-fermi : -1.7195 XC(G=0): -4.2383 alpha+bet : -3.1374 Fermi energy: -1.7195207279 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5662 2.00000 2 -28.5481 2.00000 3 -26.3683 2.00000 4 -26.3586 2.00000 5 -25.7377 2.00000 6 -25.6409 2.00000 7 -25.5423 2.00000 8 -25.4643 2.00000 9 -25.4562 2.00000 10 -25.2322 2.00000 11 -25.0851 2.00000 12 -25.0570 2.00000 13 -24.6622 2.00000 14 -24.6532 2.00000 15 -24.4303 2.00000 16 -24.4103 2.00000 17 -24.4027 2.00000 18 -24.3882 2.00000 19 -24.3589 2.00000 20 -24.3540 2.00000 21 -24.1734 2.00000 22 -24.0598 2.00000 23 -23.3213 2.00000 24 -23.3008 2.00000 25 -23.0776 2.00000 26 -23.0771 2.00000 27 -22.1159 2.00000 28 -22.1152 2.00000 29 -21.8036 2.00000 30 -21.7969 2.00000 31 -21.6025 2.00000 32 -21.5229 2.00000 33 -21.3073 2.00000 34 -21.1969 2.00000 35 -20.3584 2.00000 36 -20.2999 2.00000 37 -20.2665 2.00000 38 -20.2346 2.00000 39 -20.0802 2.00000 40 -20.0074 2.00000 41 -14.8840 2.00000 42 -14.4757 2.00000 43 -14.2212 2.00000 44 -14.2009 2.00000 45 -13.8934 2.00000 46 -13.7867 2.00000 47 -13.4858 2.00000 48 -13.1569 2.00000 49 -12.9739 2.00000 50 -12.9098 2.00000 51 -12.9053 2.00000 52 -12.8512 2.00000 53 -12.6778 2.00000 54 -12.5637 2.00000 55 -12.1269 2.00000 56 -11.9231 2.00000 57 -11.7529 2.00000 58 -11.6511 2.00000 59 -11.5923 2.00000 60 -11.3401 2.00000 61 -11.2758 2.00000 62 -11.2263 2.00000 63 -10.9987 2.00000 64 -10.8284 2.00000 65 -10.7925 2.00000 66 -10.7554 2.00000 67 -10.6972 2.00000 68 -10.6686 2.00000 69 -10.6076 2.00000 70 -10.4977 2.00000 71 -10.4316 2.00000 72 -10.2441 2.00000 73 -10.1522 2.00000 74 -10.0463 2.00000 75 -10.0398 2.00000 76 -10.0236 2.00000 77 -9.9697 2.00000 78 -9.7908 2.00000 79 -9.7731 2.00000 80 -9.7686 2.00000 81 -9.7278 2.00000 82 -9.6380 2.00000 83 -9.6101 2.00000 84 -9.4686 2.00000 85 -9.1630 2.00000 86 -8.9034 2.00000 87 -8.7168 2.00000 88 -8.7107 2.00000 89 -8.5071 2.00000 90 -8.4939 2.00000 91 -8.4891 2.00000 92 -8.3974 2.00000 93 -8.3876 2.00000 94 -8.3707 2.00000 95 -8.2032 2.00000 96 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-4.1306 2.00000 147 -3.9201 2.00000 148 -3.8905 2.00000 149 -3.7999 2.00000 150 -3.7775 2.00000 151 -3.6868 2.00000 152 -3.6583 2.00000 153 -3.5675 2.00000 154 -3.4240 2.00000 155 -2.4447 2.00000 156 -2.3857 2.00000 157 -2.2410 2.00000 158 -2.1386 2.00000 159 -1.9405 2.00000 160 -1.9160 2.00000 161 -1.5269 0.00000 162 -0.3112 0.00000 163 -0.0046 0.00000 164 0.3466 0.00000 165 0.9927 0.00000 166 1.2289 0.00000 167 1.5027 0.00000 168 1.8495 0.00000 169 1.9555 0.00000 170 1.9874 0.00000 171 1.9876 0.00000 172 2.2286 0.00000 173 2.4452 0.00000 174 2.5328 0.00000 175 2.6671 0.00000 176 2.7517 0.00000 177 2.8589 0.00000 178 2.9332 0.00000 179 2.9635 0.00000 180 2.9784 0.00000 181 2.9985 0.00000 182 3.1383 0.00000 183 3.1473 0.00000 184 3.2537 0.00000 185 3.3258 0.00000 186 3.4794 0.00000 187 3.5156 0.00000 188 3.7718 0.00000 189 3.7852 0.00000 190 3.7944 0.00000 191 3.8026 0.00000 192 3.9495 0.00000 193 4.0907 0.00000 194 4.1536 0.00000 195 4.1828 0.00000 196 4.1943 0.00000 197 4.3175 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0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289118 Edisp (eV): -5.30423 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 78601.61637 78958.23425-85494.12278 -372.76435 348.41647 287.56898 Hartree 83360.36233 83683.40228-77723.19042 -186.63361 176.10682 178.36000 E(xc) -1470.61945 -1470.09532 -1473.85420 -0.83674 0.88709 0.72339 Local ************************158848.83655 523.52685 -493.01776 -448.35005 n-local -842.98253 -835.69746 -856.66817 -3.24279 0.66709 0.98814 augment 206.79417 208.92740 220.15502 2.31126 -2.08828 -1.03509 Kinetic 6063.48384 6081.47514 6269.06041 37.92318 -31.32583 -19.09080 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69034 -6.34942 -5.75118 0.06483 -0.19490 0.00823 ------------------------------------------------------------------------------------- Total 2.94931 1.10861 -2.79612 0.34863 -0.54930 -0.82719 in kB 2.54585 0.95695 -2.41362 0.30094 -0.47416 -0.71403 external pressure = 0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.393E+01 0.357E+01 0.146E+03 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-.623E-03 -.114E+02 0.548E+02 -.244E+03 0.125E+02 -.607E+02 0.250E+03 -.111E+01 0.593E+01 -.593E+01 0.256E-03 -.130E-03 -.210E-03 -.332E+02 0.231E+02 -.274E+01 0.395E+02 -.258E+02 -.136E+01 -.628E+01 0.275E+01 0.409E+01 0.183E-03 0.753E-05 -.604E-03 -.114E+02 0.548E+02 -.244E+03 0.125E+02 -.607E+02 0.250E+03 -.111E+01 0.593E+01 -.593E+01 0.256E-03 -.130E-03 -.210E-03 -.332E+02 0.231E+02 -.274E+01 0.395E+02 -.258E+02 -.136E+01 -.628E+01 0.275E+01 0.409E+01 0.183E-03 0.753E-05 -.604E-03 ----------------------------------------------------------------------------------------------- 0.935E+01 0.405E+02 0.147E+03 -.171E-12 0.494E-12 -.497E-11 -.936E+01 -.405E+02 -.147E+03 0.747E-02 -.852E-02 -.226E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.94370 9.80531 15.11345 0.011433 -0.020694 0.028736 3.33846 4.85502 15.11345 0.011433 -0.020694 0.028736 7.00909 9.11165 21.22243 -0.011541 -0.014674 0.011659 3.40386 4.16135 21.22243 -0.011541 -0.014674 0.011659 3.23900 8.19321 19.00902 -0.025443 0.076506 0.003385 3.80638 1.50745 12.62254 -0.025728 0.007081 0.024938 6.84424 3.24291 19.00902 -0.025443 0.076506 0.003385 0.20115 6.45775 12.62254 -0.025728 0.007081 0.024938 0.88019 2.45903 18.76854 -0.066424 0.010375 0.009657 6.30446 7.38078 12.29156 0.048401 -0.045669 0.003661 4.48542 7.40933 18.76854 -0.066424 0.010375 0.009657 2.69922 2.43049 12.29156 0.048401 -0.045669 0.003661 3.36021 8.78927 20.45896 0.030879 -0.062157 -0.022867 3.90917 0.33994 11.78062 -0.017949 0.061490 0.021834 6.96545 3.83898 20.45896 0.030879 -0.062157 -0.022867 0.30393 5.29024 11.78062 -0.017949 0.061490 0.021834 3.06658 9.30785 18.10678 0.049768 0.040730 -0.063678 3.56100 0.99805 14.09882 -0.010504 -0.005031 -0.072373 6.67182 4.35755 18.10678 0.049768 0.040730 -0.063678 -0.04423 5.94834 14.09882 -0.010504 -0.005031 -0.072373 2.08186 7.27110 19.02293 0.058546 -0.063579 -0.008417 5.09993 2.28979 12.69716 -0.030694 -0.009751 -0.044040 5.68709 2.32081 19.02293 0.058546 -0.063579 -0.008417 1.49469 7.24008 12.69716 -0.030694 -0.009751 -0.044040 1.10185 0.63954 16.52818 0.004930 -0.022102 0.007940 5.40897 8.78558 14.19886 0.000911 0.007705 -0.015651 4.70708 5.58984 16.52818 0.004930 -0.022102 0.007940 1.80374 3.83528 14.19886 0.000911 0.007705 -0.015651 1.82896 5.23600 16.63565 0.023026 -0.027316 -0.003413 4.87234 4.59962 13.88595 -0.032961 -0.010261 -0.000194 5.43420 0.28571 16.63565 0.023026 -0.027316 -0.003413 1.26711 9.54992 13.88595 -0.032961 -0.010261 -0.000194 0.51189 7.69868 15.88295 0.009054 0.021391 -0.001857 6.69561 1.91413 14.62454 0.017650 -0.032382 0.028029 4.11713 2.74839 15.88295 0.009054 0.021391 -0.001857 3.09038 6.86443 14.62454 0.017650 -0.032382 0.028029 1.28416 0.61162 20.63644 -0.001501 -0.019005 0.005250 1.33881 7.89370 21.96142 0.020720 0.013710 0.008639 4.88940 5.56191 20.63644 -0.001501 -0.019005 0.005250 4.94404 2.94341 21.96142 0.020720 0.013710 0.008639 1.81496 5.45774 20.80887 0.038503 0.024445 -0.003680 1.89907 2.90002 22.04424 -0.067656 0.044968 -0.069132 5.42020 0.50745 20.80887 0.038503 0.024445 -0.003680 5.50430 7.85031 22.04424 -0.067656 0.044968 -0.069132 3.51265 5.07356 23.16147 0.000554 0.009883 -0.044989 3.29111 3.34393 19.40213 0.003850 0.014769 0.019395 7.11789 0.12327 23.16147 0.000554 0.009883 -0.044989 6.89634 8.29423 19.40213 0.003850 0.014769 0.019395 0.89027 1.35554 17.15201 0.001273 0.012594 0.016706 5.73218 8.26085 13.35604 -0.000578 0.014137 0.044141 4.49550 6.30584 17.15201 0.001273 0.012594 0.016706 2.12695 3.31056 13.35604 -0.000578 0.014137 0.044141 1.81188 0.11433 16.94249 0.018093 -0.024416 0.008260 4.71076 9.43494 13.92093 0.009736 -0.003490 -0.009657 5.41712 5.06463 16.94249 0.018093 -0.024416 0.008260 1.10552 4.48464 13.92093 0.009736 -0.003490 -0.009657 1.09837 4.62030 16.44501 0.021538 -0.012191 -0.035107 5.72133 5.12919 13.92026 0.008274 0.000052 -0.002829 4.70360 9.57059 16.44501 0.021538 -0.012191 -0.035107 2.11609 0.17890 13.92026 0.008274 0.000052 -0.002829 1.41484 6.12695 16.49138 0.024124 -0.013981 0.023124 4.96833 3.84236 13.23454 0.002300 0.019758 0.027743 5.02008 1.17666 16.49138 0.024124 -0.013981 0.023124 1.36309 8.79265 13.23454 0.002300 0.019758 0.027743 1.39227 7.90250 15.48828 -0.002560 0.023253 -0.010993 6.09362 2.02244 13.78413 -0.010212 0.008236 -0.017219 4.99751 2.95221 15.48828 -0.002560 0.023253 -0.010993 2.48839 6.97274 13.78413 -0.010212 0.008236 -0.017219 0.15546 7.02643 15.16235 -0.004676 0.013371 0.011709 0.32225 2.38910 14.42270 0.001468 0.009178 -0.002579 3.76069 2.07614 15.16235 -0.004676 0.013371 0.011709 3.92748 7.33939 14.42270 0.001468 0.009178 -0.002579 1.10640 1.20036 19.83859 0.020385 -0.001643 -0.004802 1.30951 6.94438 21.67419 -0.062500 -0.037084 -0.015471 4.71163 6.15066 19.83859 0.020385 -0.001643 -0.004802 4.91475 1.99408 21.67419 -0.062500 -0.037084 -0.015471 2.12023 0.10723 20.43227 -0.020729 0.010651 0.018974 2.16476 8.20943 21.48608 -0.040789 0.009019 0.082949 5.72547 5.05752 20.43227 -0.020729 0.010651 0.018974 5.76999 3.25914 21.48608 -0.040789 0.009019 0.082949 1.00864 4.91130 20.56215 -0.013716 0.067166 0.013769 1.05431 3.28927 21.71142 0.006934 -0.124103 0.002946 4.61387 9.86159 20.56215 -0.013716 0.067166 0.013769 4.65955 8.23956 21.71142 0.006934 -0.124103 0.002946 1.98499 6.06662 20.00955 -0.028252 0.031597 -0.037922 1.82090 1.97689 21.68313 0.042727 -0.038366 0.005578 5.59022 1.11632 20.00955 -0.028252 0.031597 -0.037922 5.42613 6.92718 21.68313 0.042727 -0.038366 0.005578 2.75700 5.63013 23.41423 -0.011962 0.028739 0.041024 2.45113 3.13559 18.92573 0.006783 0.009935 -0.015598 6.36223 0.67984 23.41423 -0.011962 0.028739 0.041024 6.05637 8.08589 18.92573 0.006783 0.009935 -0.015598 0.00925 9.35187 23.85715 -0.012468 -0.000589 0.017617 0.45539 7.94866 18.89239 0.016983 -0.002257 0.014805 3.61449 4.40157 23.85715 -0.012468 -0.000589 0.017617 4.06062 2.99837 18.89239 0.016983 -0.002257 0.014805 ----------------------------------------------------------------------------------- total drift: -0.004444 -0.003182 0.001806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7015410389 eV energy without entropy= -504.7015410354 energy(sigma->0) = -504.70154104 d Force = 0.4315898E-02[ 0.283E-02, 0.580E-02] d Energy = 0.4359972E-02-0.441E-04 d Force = 0.8634324E+01[ 0.869E+01, 0.858E+01] d Ewald = 0.8634382E+01-0.584E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004360 1 .order -0.004316 -0.005804 -0.002827 (g-gl).g = 0.269E-01 g.g = 0.248E-01 gl.gl = 0.220E-01 g(Force) = 0.248E-01 g(Stress)= 0.000E+00 ortho =-0.261E-03 gamma = 1.22336 trial = 0.23720 opt step = 0.43115 (harmonic = 0.46246) maximal distance =0.01010352 next E = -504.702721 (d E = -0.00554) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2313621E-02 (-0.2001128E+00) number of electron 320.0000017 magnetization augmentation part 24.2895395 magnetization free energy = -0.499394993467E+03 energy without entropy= -0.499394993465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3652018E-02 (-0.4074250E-02) number of electron 320.0000017 magnetization augmentation part 24.2893103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 1.0476 free energy = -0.499398645485E+03 energy without entropy= -0.499398645483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2136549E-03 (-0.7906812E-04) number of electron 320.0000017 magnetization augmentation part 24.2902168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 1.0175 1.7723 free energy = -0.499398431830E+03 energy without entropy= -0.499398431829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2488679E-04 (-0.4259454E-04) number of electron 320.0000017 magnetization augmentation part 24.2904987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 2.2337 1.0394 1.0394 free energy = -0.499398406943E+03 energy without entropy= -0.499398406942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5834128E-05 (-0.7110953E-05) number of electron 320.0000017 magnetization augmentation part 24.2904987 magnetization free energy = -0.499398412777E+03 energy without entropy= -0.499398412776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6641 2 -41.6641 3 -44.6264 4 -44.6264 5-100.1123 6 -96.0249 7-100.1123 8 -96.0249 9 -79.9151 10 -75.6718 11 -79.9151 12 -75.6718 13 -80.2069 14 -75.3144 15 -80.2069 16 -75.3144 17 -79.4168 18 -76.1597 19 -79.4168 20 -76.1597 21 -79.7902 22 -75.9309 23 -79.7902 24 -75.9309 25 -78.5560 26 -77.0824 27 -78.5560 28 -77.0824 29 -78.3466 30 -76.6663 31 -78.3466 32 -76.6663 33 -77.5066 34 -77.2537 35 -77.5066 36 -77.2537 37 -80.7926 38 -80.7014 39 -80.7926 40 -80.7014 41 -80.6848 42 -80.6715 43 -80.6848 44 -80.6715 45 -81.6455 46 -79.9353 47 -81.6455 48 -79.9353 49 -42.4948 50 -39.3817 51 -42.4948 52 -39.3817 53 -42.3603 54 -40.4986 55 -42.3603 56 -40.4986 57 -42.2906 58 -39.8517 59 -42.2906 60 -39.8517 61 -41.6792 62 -39.7593 63 -41.6792 64 -39.7593 65 -41.3405 66 -39.6968 67 -41.3405 68 -39.6968 69 -39.9290 70 -40.9712 71 -39.9290 72 -40.9712 73 -43.7747 74 -44.2013 75 -43.7747 76 -44.2013 77 -44.1321 78 -44.0272 79 -44.1321 80 -44.0272 81 -43.9469 82 -44.3507 83 -43.9469 84 -44.3507 85 -43.4968 86 -44.0402 87 -43.4968 88 -44.0402 89 -45.5179 90 -43.2961 91 -45.5179 92 -43.2961 93 -45.4578 94 -43.3044 95 -45.4578 96 -43.3044 E-fermi : -1.7213 XC(G=0): -4.2360 alpha+bet : -3.1374 Fermi energy: -1.7213461774 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5654 2.00000 2 -28.5472 2.00000 3 -26.3579 2.00000 4 -26.3480 2.00000 5 -25.7359 2.00000 6 -25.6390 2.00000 7 -25.5427 2.00000 8 -25.4637 2.00000 9 -25.4549 2.00000 10 -25.2275 2.00000 11 -25.0842 2.00000 12 -25.0545 2.00000 13 -24.6572 2.00000 14 -24.6461 2.00000 15 -24.4379 2.00000 16 -24.4216 2.00000 17 -24.4060 2.00000 18 -24.3997 2.00000 19 -24.3497 2.00000 20 -24.3424 2.00000 21 -24.1744 2.00000 22 -24.0674 2.00000 23 -23.3228 2.00000 24 -23.3023 2.00000 25 -23.0729 2.00000 26 -23.0723 2.00000 27 -22.1155 2.00000 28 -22.1146 2.00000 29 -21.8063 2.00000 30 -21.7995 2.00000 31 -21.6057 2.00000 32 -21.5265 2.00000 33 -21.3104 2.00000 34 -21.1999 2.00000 35 -20.3734 2.00000 36 -20.3207 2.00000 37 -20.2679 2.00000 38 -20.2355 2.00000 39 -20.0885 2.00000 40 -20.0108 2.00000 41 -14.8837 2.00000 42 -14.4774 2.00000 43 -14.2112 2.00000 44 -14.1905 2.00000 45 -13.8922 2.00000 46 -13.7868 2.00000 47 -13.4860 2.00000 48 -13.1544 2.00000 49 -12.9798 2.00000 50 -12.8985 2.00000 51 -12.8971 2.00000 52 -12.8483 2.00000 53 -12.6647 2.00000 54 -12.5590 2.00000 55 -12.1266 2.00000 56 -11.9213 2.00000 57 -11.7526 2.00000 58 -11.6479 2.00000 59 -11.5910 2.00000 60 -11.3376 2.00000 61 -11.2735 2.00000 62 -11.2254 2.00000 63 -10.9974 2.00000 64 -10.8287 2.00000 65 -10.7861 2.00000 66 -10.7529 2.00000 67 -10.6964 2.00000 68 -10.6626 2.00000 69 -10.6060 2.00000 70 -10.4985 2.00000 71 -10.4267 2.00000 72 -10.2434 2.00000 73 -10.1502 2.00000 74 -10.0470 2.00000 75 -10.0371 2.00000 76 -10.0236 2.00000 77 -9.9715 2.00000 78 -9.7917 2.00000 79 -9.7739 2.00000 80 -9.7696 2.00000 81 -9.7299 2.00000 82 -9.6372 2.00000 83 -9.6120 2.00000 84 -9.4701 2.00000 85 -9.1632 2.00000 86 -8.9031 2.00000 87 -8.7166 2.00000 88 -8.7113 2.00000 89 -8.5063 2.00000 90 -8.4929 2.00000 91 -8.4876 2.00000 92 -8.3915 2.00000 93 -8.3825 2.00000 94 -8.3704 2.00000 95 -8.2016 2.00000 96 -8.1492 2.00000 97 -8.1040 2.00000 98 -8.0555 2.00000 99 -7.9924 2.00000 100 -7.9863 2.00000 101 -7.9240 2.00000 102 -7.9148 2.00000 103 -7.8974 2.00000 104 -7.8666 2.00000 105 -7.8239 2.00000 106 -7.7886 2.00000 107 -7.7792 2.00000 108 -7.7498 2.00000 109 -7.7405 2.00000 110 -7.5863 2.00000 111 -7.5258 2.00000 112 -7.4938 2.00000 113 -7.4520 2.00000 114 -7.3002 2.00000 115 -7.1061 2.00000 116 -6.9114 2.00000 117 -6.8005 2.00000 118 -6.7752 2.00000 119 -6.7502 2.00000 120 -6.7209 2.00000 121 -6.7207 2.00000 122 -6.6976 2.00000 123 -6.4708 2.00000 124 -6.4528 2.00000 125 -6.3481 2.00000 126 -6.3270 2.00000 127 -6.2465 2.00000 128 -6.2337 2.00000 129 -6.1940 2.00000 130 -6.0542 2.00000 131 -6.0298 2.00000 132 -6.0059 2.00000 133 -5.4067 2.00000 134 -5.3052 2.00000 135 -5.2952 2.00000 136 -5.1841 2.00000 137 -4.9737 2.00000 138 -4.9196 2.00000 139 -4.8224 2.00000 140 -4.7418 2.00000 141 -4.4920 2.00000 142 -4.4858 2.00000 143 -4.4042 2.00000 144 -4.2647 2.00000 145 -4.2619 2.00000 146 -4.1347 2.00000 147 -3.9271 2.00000 148 -3.8954 2.00000 149 -3.8064 2.00000 150 -3.7835 2.00000 151 -3.6935 2.00000 152 -3.6657 2.00000 153 -3.5738 2.00000 154 -3.4274 2.00000 155 -2.4464 2.00000 156 -2.3866 2.00000 157 -2.2513 2.00000 158 -2.1473 2.00000 159 -1.9485 2.00000 160 -1.9244 2.00000 161 -1.5220 0.00000 162 -0.3077 0.00000 163 -0.0025 0.00000 164 0.3505 0.00000 165 1.0055 0.00000 166 1.2348 0.00000 167 1.5040 0.00000 168 1.8533 0.00000 169 1.9567 0.00000 170 1.9885 0.00000 171 1.9906 0.00000 172 2.2344 0.00000 173 2.4476 0.00000 174 2.5378 0.00000 175 2.6730 0.00000 176 2.7574 0.00000 177 2.8637 0.00000 178 2.9341 0.00000 179 2.9701 0.00000 180 2.9903 0.00000 181 2.9999 0.00000 182 3.1416 0.00000 183 3.1520 0.00000 184 3.2576 0.00000 185 3.3349 0.00000 186 3.4831 0.00000 187 3.5227 0.00000 188 3.7761 0.00000 189 3.7903 0.00000 190 3.7970 0.00000 191 3.8094 0.00000 192 3.9472 0.00000 193 4.0992 0.00000 194 4.1501 0.00000 195 4.1827 0.00000 196 4.1921 0.00000 197 4.3225 0.00000 198 4.4571 0.00000 199 4.5346 0.00000 200 4.6262 0.00000 201 4.6954 0.00000 202 4.9296 0.00000 203 4.9360 0.00000 204 5.0766 0.00000 205 5.1528 0.00000 206 5.2410 0.00000 207 5.2637 0.00000 208 5.2668 0.00000 209 5.2920 0.00000 210 5.3614 0.00000 211 5.4442 0.00000 212 5.4905 0.00000 213 5.5246 0.00000 214 5.5831 0.00000 215 5.6420 0.00000 216 5.6433 0.00000 217 5.7812 0.00000 218 5.8027 0.00000 219 5.8178 0.00000 220 5.8641 0.00000 221 5.9039 0.00000 222 5.9949 0.00000 223 6.0037 0.00000 224 6.1394 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5586 2.00000 2 -28.5495 2.00000 3 -26.3549 2.00000 4 -26.3499 2.00000 5 -25.7179 2.00000 6 -25.6721 2.00000 7 -25.5195 2.00000 8 -25.4820 2.00000 9 -25.4067 2.00000 10 -25.2927 2.00000 11 -25.0846 2.00000 12 -25.0703 2.00000 13 -24.7251 2.00000 14 -24.7076 2.00000 15 -24.4473 2.00000 16 -24.4334 2.00000 17 -24.4152 2.00000 18 -24.4043 2.00000 19 -24.2548 2.00000 20 -24.2277 2.00000 21 -24.1500 2.00000 22 -24.0743 2.00000 23 -23.3183 2.00000 24 -23.3078 2.00000 25 -23.0734 2.00000 26 -23.0731 2.00000 27 -22.1118 2.00000 28 -22.1108 2.00000 29 -21.8367 2.00000 30 -21.8364 2.00000 31 -21.5614 2.00000 32 -21.5210 2.00000 33 -21.2733 2.00000 34 -21.2215 2.00000 35 -20.3531 2.00000 36 -20.3239 2.00000 37 -20.2769 2.00000 38 -20.2631 2.00000 39 -20.0622 2.00000 40 -20.0239 2.00000 41 -14.8608 2.00000 42 -14.6814 2.00000 43 -14.2072 2.00000 44 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0.276E+01 0.409E+01 0.707E-04 0.117E-05 -.368E-03 ----------------------------------------------------------------------------------------------- 0.833E+01 0.403E+02 0.148E+03 0.654E-12 -.757E-12 0.601E-11 -.835E+01 -.403E+02 -.148E+03 0.113E-01 0.689E-03 -.198E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.94207 9.80576 15.11359 0.009260 -0.025626 0.029692 3.33684 4.85547 15.11359 0.009260 -0.025626 0.029692 7.00943 9.11173 21.22336 -0.011712 -0.012325 0.012668 3.40420 4.16144 21.22336 -0.011712 -0.012325 0.012668 3.24045 8.19245 19.01237 0.013603 0.188803 -0.092170 3.80577 1.50530 12.62196 -0.039671 0.096956 0.085440 6.84568 3.24215 19.01237 0.013603 0.188803 -0.092170 0.20053 6.45560 12.62196 -0.039671 0.096956 0.085440 0.88238 2.45947 18.76938 -0.089541 0.009304 0.028238 6.30361 7.37841 12.29005 0.047370 -0.053541 0.000525 4.48762 7.40977 18.76938 -0.089541 0.009304 0.028238 2.69837 2.42811 12.29005 0.047370 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1.11793 20.00826 -0.032490 0.019247 -0.015875 5.42758 6.92763 21.68645 0.048325 -0.033766 0.012056 2.75867 5.63385 23.41309 0.007436 0.012791 0.034752 2.45249 3.13659 18.92569 0.006453 0.012889 -0.009228 6.36390 0.68355 23.41309 0.007436 0.012791 0.034752 6.05772 8.08689 18.92569 0.006453 0.012889 -0.009228 0.00610 9.35208 23.85838 -0.016368 0.019069 -0.000553 0.45603 7.94976 18.89162 0.005892 0.009046 0.027808 3.61134 4.40179 23.85838 -0.016368 0.019069 -0.000553 4.06127 2.99947 18.89162 0.005892 0.009046 0.027808 ----------------------------------------------------------------------------------- total drift: -0.008774 -0.009021 -0.000871 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7028533339 eV energy without entropy= -504.7028533327 energy(sigma->0) = -504.70285333 d Force = 0.1295551E-02[ 0.279E-03, 0.231E-02] d Energy = 0.1312295E-02-0.167E-04 d Force = 0.7141031E+01[ 0.718E+01, 0.710E+01] d Ewald = 0.7141067E+01-0.367E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1071819E-02 (-0.1902409E+00) number of electron 320.0000015 magnetization augmentation part 24.2918085 magnetization free energy = -0.499399478762E+03 energy without entropy= -0.499399478761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3445792E-02 (-0.3803511E-02) number of electron 320.0000015 magnetization augmentation part 24.2907487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 1.0683 free energy = -0.499402924554E+03 energy without entropy= -0.499402924553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2244493E-03 (-0.7061285E-04) number of electron 320.0000015 magnetization augmentation part 24.2918210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 1.0267 1.9570 free energy = -0.499402700105E+03 energy without entropy= -0.499402700103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2081720E-04 (-0.5030073E-04) number of electron 320.0000015 magnetization augmentation part 24.2923487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 2.2355 1.0464 1.0464 free energy = -0.499402679288E+03 energy without entropy= -0.499402679286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2842455E-05 (-0.9143245E-05) number of electron 320.0000015 magnetization augmentation part 24.2923487 magnetization free energy = -0.499402682130E+03 energy without entropy= -0.499402682129E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6716 2 -41.6716 3 -44.6242 4 -44.6242 5-100.1120 6 -96.0238 7-100.1120 8 -96.0238 9 -79.9071 10 -75.6783 11 -79.9071 12 -75.6783 13 -80.2112 14 -75.3011 15 -80.2112 16 -75.3011 17 -79.4323 18 -76.1690 19 -79.4323 20 -76.1690 21 -79.7780 22 -75.9322 23 -79.7780 24 -75.9322 25 -78.5614 26 -77.0928 27 -78.5614 28 -77.0928 29 -78.3486 30 -76.6748 31 -78.3486 32 -76.6748 33 -77.5136 34 -77.2575 35 -77.5136 36 -77.2575 37 -80.7935 38 -80.7018 39 -80.7935 40 -80.7018 41 -80.6817 42 -80.6639 43 -80.6817 44 -80.6639 45 -81.6420 46 -79.9340 47 -81.6420 48 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0.00000 166 1.2336 0.00000 167 1.5007 0.00000 168 1.8484 0.00000 169 1.9576 0.00000 170 1.9841 0.00000 171 1.9884 0.00000 172 2.2260 0.00000 173 2.4491 0.00000 174 2.5378 0.00000 175 2.6781 0.00000 176 2.7565 0.00000 177 2.8573 0.00000 178 2.9371 0.00000 179 2.9676 0.00000 180 2.9874 0.00000 181 2.9907 0.00000 182 3.1408 0.00000 183 3.1525 0.00000 184 3.2563 0.00000 185 3.3384 0.00000 186 3.4820 0.00000 187 3.5160 0.00000 188 3.7594 0.00000 189 3.7755 0.00000 190 3.7882 0.00000 191 3.8027 0.00000 192 3.9451 0.00000 193 4.0955 0.00000 194 4.1434 0.00000 195 4.1797 0.00000 196 4.1901 0.00000 197 4.3133 0.00000 198 4.4353 0.00000 199 4.5107 0.00000 200 4.6297 0.00000 201 4.6868 0.00000 202 4.9080 0.00000 203 4.9355 0.00000 204 5.0631 0.00000 205 5.1516 0.00000 206 5.2398 0.00000 207 5.2618 0.00000 208 5.2636 0.00000 209 5.2905 0.00000 210 5.3301 0.00000 211 5.4366 0.00000 212 5.4883 0.00000 213 5.5153 0.00000 214 5.5770 0.00000 215 5.6201 0.00000 216 5.6297 0.00000 217 5.7741 0.00000 218 5.8006 0.00000 219 5.8157 0.00000 220 5.8594 0.00000 221 5.9005 0.00000 222 5.9704 0.00000 223 5.9954 0.00000 224 6.1181 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5611 2.00000 2 -28.5520 2.00000 3 -26.3470 2.00000 4 -26.3420 2.00000 5 -25.7188 2.00000 6 -25.6725 2.00000 7 -25.5198 2.00000 8 -25.4822 2.00000 9 -25.4075 2.00000 10 -25.2933 2.00000 11 -25.0835 2.00000 12 -25.0685 2.00000 13 -24.7192 2.00000 14 -24.7036 2.00000 15 -24.4558 2.00000 16 -24.4414 2.00000 17 -24.4277 2.00000 18 -24.4167 2.00000 19 -24.2529 2.00000 20 -24.2201 2.00000 21 -24.1583 2.00000 22 -24.0764 2.00000 23 -23.3201 2.00000 24 -23.3097 2.00000 25 -23.0753 2.00000 26 -23.0750 2.00000 27 -22.1173 2.00000 28 -22.1164 2.00000 29 -21.8399 2.00000 30 -21.8397 2.00000 31 -21.5712 2.00000 32 -21.5310 2.00000 33 -21.2812 2.00000 34 -21.2289 2.00000 35 -20.3564 2.00000 36 -20.3216 2.00000 37 -20.2841 2.00000 38 -20.2729 2.00000 39 -20.0743 2.00000 40 -20.0384 2.00000 41 -14.8590 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1.97728 21.68956 0.048653 -0.011348 0.021560 5.59228 1.11962 20.00691 -0.023050 0.026587 -0.012922 5.42952 6.92758 21.68956 0.048653 -0.011348 0.021560 2.76025 5.63732 23.41253 0.024833 -0.000061 0.025848 2.45378 3.13765 18.92553 0.009106 0.015586 -0.001193 6.36549 0.68703 23.41253 0.024833 -0.000061 0.025848 6.05902 8.08795 18.92553 0.009106 0.015586 -0.001193 0.00309 9.35253 23.85946 -0.017414 0.036942 -0.019631 0.45668 7.95086 18.89131 0.012918 0.009610 0.031612 3.60832 4.40223 23.85946 -0.017414 0.036942 -0.019631 4.06192 3.00057 18.89131 0.012918 0.009610 0.031612 ----------------------------------------------------------------------------------- total drift: -0.004927 -0.001189 0.000280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7073477320 eV energy without entropy= -504.7073477307 energy(sigma->0) = -504.70734773 d Force = 0.4485971E-02[ 0.336E-02, 0.561E-02] d Energy = 0.4494398E-02-0.843E-05 d Force = 0.3667757E+01[ 0.370E+01, 0.364E+01] d Ewald = 0.3667740E+01 0.172E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004494 1 .order -0.004486 -0.005615 -0.003357 (g-gl).g = 0.155E-01 g.g = 0.194E-01 gl.gl = 0.248E-01 g(Force) = 0.194E-01 g(Stress)= 0.000E+00 ortho = 0.144E-02 gamma = 0.62507 trial = 0.27599 opt step = 0.68651 (harmonic = 0.68651) maximal distance =0.00945738 next E = -504.709836 (d E = -0.00698) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4844157E-02 (-0.4203641E+00) number of electron 320.0000011 magnetization augmentation part 24.2940237 magnetization free energy = -0.499397835131E+03 energy without entropy= -0.499397835129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7583135E-02 (-0.8386142E-02) number of electron 320.0000011 magnetization augmentation part 24.2926646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 1.0687 free energy = -0.499405418265E+03 energy without entropy= -0.499405418264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5182468E-03 (-0.1549990E-03) number of electron 320.0000011 magnetization augmentation part 24.2940677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4923 1.0266 1.9580 free energy = -0.499404900018E+03 energy without entropy= -0.499404900017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6345994E-04 (-0.1132665E-03) number of electron 320.0000011 magnetization augmentation part 24.2948018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 2.2304 1.0503 1.0503 free energy = -0.499404836558E+03 energy without entropy= -0.499404836557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1147189E-05 (-0.2071749E-04) number of electron 320.0000011 magnetization augmentation part 24.2945772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 2.3735 1.1415 1.1415 0.8083 free energy = -0.499404837706E+03 energy without entropy= -0.499404837704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1515695E-05 (-0.2503968E-05) number of electron 320.0000011 magnetization augmentation part 24.2945772 magnetization free energy = -0.499404839221E+03 energy without entropy= -0.499404839220E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6847 2 -41.6847 3 -44.6211 4 -44.6211 5-100.1130 6 -96.0232 7-100.1130 8 -96.0232 9 -79.8970 10 -75.6877 11 -79.8970 12 -75.6877 13 -80.2194 14 -75.2812 15 -80.2194 16 -75.2812 17 -79.4546 18 -76.1831 19 -79.4546 20 -76.1831 21 -79.7620 22 -75.9343 23 -79.7620 24 -75.9343 25 -78.5712 26 -77.1084 27 -78.5712 28 -77.1084 29 -78.3529 30 -76.6878 31 -78.3529 32 -76.6878 33 -77.5252 34 -77.2636 35 -77.5252 36 -77.2636 37 -80.7959 38 -80.7040 39 -80.7959 40 -80.7040 41 -80.6780 42 -80.6509 43 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3.82871 14.19360 0.030375 0.014247 0.023771 1.82294 5.24205 16.63457 0.013768 -0.020407 -0.032237 4.87128 4.59387 13.89275 0.034880 0.054206 0.032254 5.42817 0.29175 16.63457 0.013768 -0.020407 -0.032237 1.26604 9.54417 13.89275 0.034880 0.054206 0.032254 0.51142 7.69377 15.88300 -0.007514 0.008964 -0.006633 6.70120 1.91077 14.61966 -0.014027 -0.000353 -0.042183 4.11666 2.74348 15.88300 -0.007514 0.008964 -0.006633 3.09597 6.86107 14.61966 -0.014027 -0.000353 -0.042183 1.28763 0.60768 20.64135 -0.029179 0.022413 0.004114 1.33915 7.89171 21.96730 -0.137800 -0.080072 0.072992 4.89287 5.55797 20.64135 -0.029179 0.022413 0.004114 4.94438 2.94141 21.96730 -0.137800 -0.080072 0.072992 1.82053 5.46592 20.80858 -0.000658 0.015077 -0.038241 1.88672 2.91122 22.03254 0.084757 -0.117976 -0.038420 5.42576 0.51562 20.80858 -0.000658 0.015077 -0.038241 5.49196 7.86152 22.03254 0.084757 -0.117976 -0.038420 3.51384 5.07558 23.16172 -0.053991 -0.007354 0.057469 3.29541 3.35035 19.40245 -0.007363 -0.014151 -0.030762 7.11907 0.12529 23.16172 -0.053991 -0.007354 0.057469 6.90065 8.30064 19.40245 -0.007363 -0.014151 -0.030762 0.88682 1.35592 17.15162 0.012004 -0.014023 0.002180 5.73499 8.25465 13.35284 -0.004185 0.006387 0.020277 4.49206 6.30621 17.15162 0.012004 -0.014023 0.002180 2.12976 3.30436 13.35284 -0.004185 0.006387 0.020277 1.80629 0.10963 16.95170 -0.003955 -0.006450 -0.001480 4.71195 9.42653 13.91120 -0.010023 0.011686 -0.026304 5.41153 5.05992 16.95170 -0.003955 -0.006450 -0.001480 1.10672 4.47623 13.91120 -0.010023 0.011686 -0.026304 1.08733 4.63430 16.43760 0.025064 -0.021828 -0.029711 5.72151 5.12569 13.92442 -0.048292 -0.028450 -0.003010 4.69256 9.58460 16.43760 0.025064 -0.021828 -0.029711 2.11627 0.17540 13.92442 -0.048292 -0.028450 -0.003010 1.41585 6.13712 16.48911 0.030687 -0.023281 0.032402 4.96697 3.83965 13.24001 -0.002013 -0.019890 -0.011405 5.02108 1.18682 16.48911 0.030687 -0.023281 0.032402 1.36174 8.78994 13.24001 -0.002013 -0.019890 -0.011405 1.38562 7.90877 15.48127 0.005198 0.022911 -0.014646 6.09571 2.02136 13.78028 0.009263 -0.006689 0.022029 4.99086 2.95847 15.48127 0.005198 0.022911 -0.014646 2.49048 6.97166 13.78028 0.009263 -0.006689 0.022029 0.15396 7.02136 15.16228 0.001147 0.028340 0.016004 0.32747 2.38558 14.41332 -0.010582 -0.003359 0.011989 3.75919 2.07106 15.16228 0.001147 0.028340 0.016004 3.93271 7.33587 14.41332 -0.010582 -0.003359 0.011989 1.11250 1.19990 19.84513 0.020400 -0.015290 0.001071 1.30772 6.94147 21.67730 -0.033271 0.019955 -0.012428 4.71774 6.15019 19.84513 0.020400 -0.015290 0.001071 4.91296 1.99118 21.67730 -0.033271 0.019955 -0.012428 2.12478 0.10720 20.44075 0.004899 -0.012300 0.004143 2.16312 8.20724 21.49863 0.077766 0.041787 0.015151 5.73002 5.05749 20.44075 0.004899 -0.012300 0.004143 5.76835 3.25695 21.49863 0.077766 0.041787 0.015151 1.01248 4.92253 20.56370 0.007325 0.064833 0.033314 1.05042 3.27919 21.66191 -0.134827 -0.035459 -0.036698 4.61772 9.87282 20.56370 0.007325 0.064833 0.033314 4.65566 8.22949 21.66191 -0.134827 -0.035459 -0.036698 1.98814 6.07243 20.00489 -0.009073 0.037472 -0.008019 1.82716 1.97720 21.69419 0.048137 0.027828 0.036930 5.59338 1.12213 20.00489 -0.009073 0.037472 -0.008019 5.43239 6.92749 21.69419 0.048137 0.027828 0.036930 2.76261 5.64249 23.41171 0.051406 -0.019868 0.012463 2.45571 3.13924 18.92529 0.013219 0.019803 0.010996 6.36785 0.69220 23.41171 0.051406 -0.019868 0.012463 6.06094 8.08953 18.92529 0.013219 0.019803 0.010996 -0.00140 9.35319 23.86107 -0.018827 0.064398 -0.048752 0.45765 7.95249 18.89085 0.023215 0.010615 0.037594 3.60384 4.40289 23.86107 -0.018827 0.064398 -0.048752 4.06289 3.00220 18.89085 0.023215 0.010615 0.037594 ----------------------------------------------------------------------------------- total drift: -0.001446 -0.001254 -0.002134 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7098455555 eV energy without entropy= -504.7098455539 energy(sigma->0) = -504.70984555 d Force = 0.2499265E-02[ 0.451E-05, 0.499E-02] d Energy = 0.2497823E-02 0.144E-05 d Force = 0.5567534E+01[ 0.563E+01, 0.550E+01] d Ewald = 0.5567494E+01 0.397E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1087665E-02 (-0.1436912E+00) number of electron 320.0000010 magnetization augmentation part 24.2950258 magnetization free energy = -0.499405925371E+03 energy without entropy= -0.499405925369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2607419E-02 (-0.2821250E-02) number of electron 320.0000010 magnetization augmentation part 24.2949075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0483 1.0483 free energy = -0.499408532790E+03 energy without entropy= -0.499408532789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1350574E-03 (-0.4938341E-04) number of electron 320.0000010 magnetization augmentation part 24.2952604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 1.0252 1.9454 free energy = -0.499408397732E+03 energy without entropy= -0.499408397731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1094090E-04 (-0.3039350E-04) number of electron 320.0000010 magnetization augmentation part 24.2955232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 2.2372 1.0155 1.0155 free energy = -0.499408386791E+03 energy without entropy= -0.499408386790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4772046E-05 (-0.4861654E-05) number of electron 320.0000010 magnetization augmentation part 24.2955232 magnetization free energy = -0.499408391563E+03 energy without entropy= -0.499408391563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6201 4 -44.6201 5-100.1146 6 -96.0234 7-100.1146 8 -96.0234 9 -79.8972 10 -75.6820 11 -79.8972 12 -75.6820 13 -80.2247 14 -75.2860 15 -80.2247 16 -75.2860 17 -79.4520 18 -76.1862 19 -79.4520 20 -76.1862 21 -79.7658 22 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-.579E-03 -.100E+02 0.547E+02 -.245E+03 0.110E+02 -.606E+02 0.250E+03 -.977E+00 0.589E+01 -.593E+01 0.250E-03 -.604E-04 0.237E-04 -.332E+02 0.233E+02 -.236E+01 0.395E+02 -.261E+02 -.173E+01 -.626E+01 0.278E+01 0.410E+01 -.528E-04 -.201E-04 -.566E-03 -.100E+02 0.547E+02 -.245E+03 0.110E+02 -.606E+02 0.250E+03 -.977E+00 0.589E+01 -.593E+01 0.250E-03 -.604E-04 0.237E-04 -.332E+02 0.233E+02 -.236E+01 0.395E+02 -.261E+02 -.173E+01 -.626E+01 0.278E+01 0.410E+01 -.528E-04 -.201E-04 -.566E-03 ----------------------------------------------------------------------------------------------- 0.681E+01 0.408E+02 0.149E+03 -.256E-12 -.125E-11 -.166E-11 -.681E+01 -.408E+02 -.149E+03 -.538E-02 -.957E-02 -.388E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93766 9.80571 15.11555 0.002992 -0.029817 0.021639 3.33243 4.85541 15.11555 0.002992 -0.029817 0.021639 7.00977 9.11144 21.22675 -0.022102 0.002553 0.004936 3.40453 4.16114 21.22675 -0.022102 0.002553 0.004936 3.24516 8.19742 19.01824 -0.032304 -0.101915 -0.044076 3.80266 1.50227 12.62345 0.041260 -0.061587 -0.066531 6.85040 3.24712 19.01824 -0.032304 -0.101915 -0.044076 0.19743 6.45256 12.62345 0.041260 -0.061587 -0.066531 0.88438 2.46152 18.77333 -0.028569 0.024393 0.009079 6.30242 7.36950 12.28545 -0.085769 0.063775 -0.005328 4.48961 7.41182 18.77333 -0.028569 0.024393 0.009079 2.69718 2.41920 12.28545 -0.085769 0.063775 -0.005328 3.36860 8.78169 20.47000 0.009930 -0.010595 0.000073 3.91014 0.33280 11.78615 -0.012149 -0.004732 -0.019935 6.97384 3.83139 20.47000 0.009930 -0.010595 0.000073 0.30491 5.28309 11.78615 -0.012149 -0.004732 -0.019935 3.07174 9.31491 18.12134 0.033875 0.102985 -0.079607 3.55563 0.99601 14.09556 -0.023524 -0.021906 0.066655 6.67698 4.36462 18.12134 0.033875 0.102985 -0.079607 -0.04960 5.94631 14.09556 -0.023524 -0.021906 0.066655 2.08944 7.27151 19.02339 0.048005 0.003703 -0.008606 5.09237 2.28691 12.69416 0.069655 0.035850 0.014553 5.69468 2.32122 19.02339 0.048005 0.003703 -0.008606 1.48713 7.23721 12.69416 0.069655 0.035850 0.014553 1.09210 0.62896 16.53750 0.023518 -0.009965 0.043115 5.40853 8.77754 14.19247 0.020730 0.030093 0.034561 4.69734 5.57925 16.53750 0.023518 -0.009965 0.043115 1.80330 3.82724 14.19247 0.020730 0.030093 0.034561 1.82169 5.24326 16.63400 0.014673 -0.021486 -0.036783 4.87128 4.59300 13.89469 0.020695 0.027892 0.022745 5.42693 0.29297 16.63400 0.014673 -0.021486 -0.036783 1.26605 9.54329 13.89469 0.020695 0.027892 0.022745 0.51126 7.69273 15.88296 -0.002174 0.012374 -0.007509 6.70243 1.90983 14.61821 -0.010456 0.007698 -0.047485 4.11649 2.74244 15.88296 -0.002174 0.012374 -0.007509 3.09720 6.86012 14.61821 -0.010456 0.007698 -0.047485 1.28817 0.60689 20.64260 -0.020291 0.017377 0.002446 1.33796 7.89056 21.96946 -0.105713 -0.057592 0.054466 4.89341 5.55719 20.64260 -0.020291 0.017377 0.002446 4.94319 2.94027 21.96946 -0.105713 -0.057592 0.054466 1.82204 5.46817 20.80810 -0.006489 0.011334 -0.036792 1.88409 2.91311 22.02907 0.078602 -0.096001 -0.032561 5.42728 0.51787 20.80810 -0.006489 0.011334 -0.036792 5.48932 7.86341 22.02907 0.078602 -0.096001 -0.032561 3.51363 5.07603 23.16217 -0.043155 -0.002651 0.038199 3.29645 3.35179 19.40228 -0.006126 -0.013286 -0.026732 7.11887 0.12574 23.16217 -0.043155 -0.002651 0.038199 6.90168 8.30208 19.40228 -0.006126 -0.013286 -0.026732 0.88610 1.35592 17.15159 0.014499 -0.016658 0.003047 5.73563 8.25326 13.35240 0.000894 -0.002834 0.006414 4.49134 6.30621 17.15159 0.014499 -0.016658 0.003047 2.13039 3.30296 13.35240 0.000894 -0.002834 0.006414 1.80506 0.10829 16.95399 -0.006533 -0.002642 -0.000827 4.71216 9.42461 13.90859 -0.004056 0.006751 -0.022535 5.41030 5.05858 16.95399 -0.006533 -0.002642 -0.000827 1.10692 4.47431 13.90859 -0.004056 0.006751 -0.022535 1.08493 4.63744 16.43545 0.024527 -0.023400 -0.028383 5.72110 5.12457 13.92539 -0.032770 -0.015332 -0.001556 4.69016 9.58773 16.43545 0.024527 -0.023400 -0.028383 2.11587 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0.031595 5.73111 5.05740 20.44287 -0.000441 -0.011529 0.003770 5.76863 3.25686 21.50199 0.043608 0.025110 0.031595 1.01340 4.92599 20.56440 0.007024 0.058118 0.033989 1.04849 3.27601 21.64973 -0.121683 -0.035502 -0.030208 4.61863 9.87629 20.56440 0.007024 0.058118 0.033989 4.65372 8.22631 21.64973 -0.121683 -0.035502 -0.030208 1.98871 6.07420 20.00364 -0.002242 0.038477 -0.004065 1.82924 1.97738 21.69720 0.046079 0.009253 0.030652 5.59395 1.12391 20.00364 -0.002242 0.038477 -0.004065 5.43447 6.92767 21.69720 0.046079 0.009253 0.030652 2.76441 5.64536 23.41132 0.037657 -0.009464 0.015202 2.45694 3.14032 18.92524 0.008313 0.018769 0.008968 6.36964 0.69507 23.41132 0.037657 -0.009464 0.015202 6.06218 8.09062 18.92524 0.008313 0.018769 0.008968 -0.00418 9.35410 23.86162 -0.015598 0.048317 -0.031656 0.45841 7.95354 18.89088 0.027981 0.008997 0.034646 3.60105 4.40380 23.86162 -0.015598 0.048317 -0.031656 4.06364 3.00324 18.89088 0.027981 0.008997 0.034646 ----------------------------------------------------------------------------------- total drift: -0.004347 -0.002824 0.000659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7137338172 eV energy without entropy= -504.7137338162 energy(sigma->0) = -504.71373382 d Force = 0.3876017E-02[ 0.334E-02, 0.441E-02] d Energy = 0.3888262E-02-0.122E-04 d Force = 0.5526608E+01[ 0.555E+01, 0.550E+01] d Ewald = 0.5526618E+01-0.933E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003888 1 .order -0.003876 -0.004410 -0.003342 (g-gl).g = 0.277E-01 g.g = 0.261E-01 gl.gl = 0.194E-01 g(Force) = 0.261E-01 g(Stress)= 0.000E+00 ortho = 0.110E-04 gamma = 1.42677 trial = 0.16866 opt step = 0.67464 (harmonic = 0.69684) maximal distance =0.01386066 next E = -504.718955 (d E = -0.00911) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1799005E-01 (-0.1289213E+01) number of electron 320.0000006 magnetization augmentation part 24.2968112 magnetization free energy = -0.499390396739E+03 energy without entropy= -0.499390396739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2333439E-01 (-0.2527853E-01) number of electron 320.0000006 magnetization augmentation part 24.2977172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 1.0488 free energy = -0.499413731125E+03 energy without entropy= -0.499413731125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1269734E-02 (-0.4420260E-03) number of electron 320.0000006 magnetization augmentation part 24.2974870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 1.0196 1.9488 free energy = -0.499412461391E+03 energy without entropy= -0.499412461391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1387452E-03 (-0.2806592E-03) number of electron 320.0000006 magnetization augmentation part 24.2979691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4152 2.2190 1.0132 1.0132 free energy = -0.499412322646E+03 energy without entropy= -0.499412322646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2347038E-04 (-0.4546142E-04) number of electron 320.0000006 magnetization augmentation part 24.2978657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 2.3982 0.8428 1.1185 1.1185 free energy = -0.499412346116E+03 energy without entropy= -0.499412346116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1229248E-04 (-0.7774937E-05) number of electron 320.0000006 magnetization augmentation part 24.2977483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 2.4723 1.1664 1.1664 0.9599 0.9599 free energy = -0.499412358409E+03 energy without entropy= -0.499412358409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2598157E-05 (-0.5362160E-06) number of electron 320.0000006 magnetization augmentation part 24.2977483 magnetization free energy = -0.499412361007E+03 energy without entropy= -0.499412361007E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7027 2 -41.7027 3 -44.6188 4 -44.6188 5-100.1199 6 -96.0226 7-100.1199 8 -96.0226 9 -79.8979 10 -75.6633 11 -79.8979 12 -75.6633 13 -80.2438 14 -75.2993 15 -80.2438 16 -75.2993 17 -79.4441 18 -76.1926 19 -79.4441 20 -76.1926 21 -79.7772 22 -75.9342 23 -79.7772 24 -75.9342 25 -78.5828 26 -77.1268 27 -78.5828 28 -77.1268 29 -78.3543 30 -76.7071 31 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0.036525 -0.167967 0.19614 6.44809 12.62332 -0.023875 0.107055 -0.047399 0.88473 2.46380 18.77674 0.088701 -0.018489 -0.021255 6.29977 7.36385 12.28167 -0.058429 0.041945 0.011966 4.48997 7.41410 18.77674 0.088701 -0.018489 -0.021255 2.69453 2.41355 12.28167 -0.058429 0.041945 0.011966 3.37433 8.77614 20.47622 -0.036295 0.027045 0.018893 3.91021 0.32925 11.78920 0.009651 -0.125390 -0.104250 6.97956 3.82584 20.47622 -0.036295 0.027045 0.018893 0.30498 5.27954 11.78920 0.009651 -0.125390 -0.104250 3.07600 9.32196 18.12715 0.029714 -0.040952 0.059197 3.55177 0.99429 14.09404 -0.003647 -0.025198 0.114526 6.68123 4.37166 18.12715 0.029714 -0.040952 0.059197 -0.05346 5.94458 14.09404 -0.003647 -0.025198 0.114526 2.09550 7.27058 19.02370 -0.027761 0.034816 -0.027141 5.08912 2.28587 12.69213 0.085382 0.032642 0.042153 5.70074 2.32029 19.02370 -0.027761 0.034816 -0.027141 1.48389 7.23616 12.69213 0.085382 0.032642 0.042153 1.08669 0.62261 16.54376 0.025801 -0.008379 0.046631 5.40903 8.77315 14.18909 -0.008201 0.077565 0.066692 4.69192 5.57291 16.54376 0.025801 -0.008379 0.046631 1.80379 3.82285 14.18909 -0.008201 0.077565 0.066692 1.81795 5.24691 16.63229 0.018171 -0.026472 -0.048013 4.87129 4.59037 13.90053 -0.020600 -0.050301 -0.007970 5.42318 0.29661 16.63229 0.018171 -0.026472 -0.048013 1.26606 9.54066 13.90053 -0.020600 -0.050301 -0.007970 0.51075 7.68961 15.88285 0.016363 0.023638 -0.011960 6.70611 1.90700 14.61384 -0.002360 0.030225 -0.059733 4.11599 2.73931 15.88285 0.016363 0.023638 -0.011960 3.10088 6.85729 14.61384 -0.002360 0.030225 -0.059733 1.28979 0.60453 20.64634 0.007074 0.001598 -0.003616 1.33439 7.88713 21.97596 -0.009092 0.006594 -0.001629 4.89503 5.55483 20.64634 0.007074 0.001598 -0.003616 4.93962 2.93684 21.97596 -0.009092 0.006594 -0.001629 1.82659 5.47492 20.80667 -0.024779 -0.000189 -0.032626 1.87619 2.91879 22.01869 0.047860 -0.035575 -0.027809 5.43182 0.52462 20.80667 -0.024779 -0.000189 -0.032626 5.48143 7.86909 22.01869 0.047860 -0.035575 -0.027809 3.51302 5.07738 23.16354 -0.012909 0.011725 -0.017346 3.29955 3.35612 19.40175 -0.002820 -0.011289 -0.014604 7.11826 0.12709 23.16354 -0.012909 0.011725 -0.017346 6.90478 8.30641 19.40175 -0.002820 -0.011289 -0.014604 0.88395 1.35591 17.15150 0.022297 -0.026850 0.003462 5.73754 8.24907 13.35109 0.015523 -0.030096 -0.033938 4.48919 6.30621 17.15150 0.022297 -0.026850 0.003462 2.13231 3.29878 13.35109 0.015523 -0.030096 -0.033938 1.80137 0.10426 16.96088 -0.014947 0.009013 0.000423 4.71278 9.41885 13.90078 0.013949 -0.008454 -0.010853 5.40661 5.05456 16.96088 -0.014947 0.009013 0.000423 1.10754 4.46855 13.90078 0.013949 -0.008454 -0.010853 1.07774 4.64685 16.42900 0.023638 -0.027211 -0.024854 5.71989 5.12120 13.92831 0.012837 0.023338 0.003062 4.68298 9.59715 16.42900 0.023638 -0.027211 -0.024854 2.11465 0.17091 13.92831 0.012837 0.023338 0.003062 1.41818 6.14593 16.48835 0.026949 -0.020985 0.031951 4.96561 3.83646 13.24513 -0.017026 0.006095 0.010794 5.02342 1.19564 16.48835 0.026949 -0.020985 0.031951 1.36038 8.78676 13.24513 -0.017026 0.006095 0.010794 1.37942 7.91593 15.47384 -0.018863 0.010716 -0.003838 6.09793 2.02019 13.77715 0.011848 -0.017288 0.024529 4.98466 2.96564 15.47384 -0.018863 0.010716 -0.003838 2.49270 6.97049 13.77715 0.011848 -0.017288 0.024529 0.15249 7.01763 15.16290 0.000244 0.026313 0.005698 0.33237 2.38229 14.40463 -0.035739 -0.024690 0.024272 3.75773 2.06733 15.16290 0.000244 0.026313 0.005698 3.93760 7.33258 14.40463 -0.035739 -0.024690 0.024272 1.11944 1.19882 19.85143 0.007908 -0.019654 -0.001768 1.30406 6.93874 21.67962 -0.009230 0.014598 -0.021949 4.72468 6.14911 19.85143 0.007908 -0.019654 -0.001768 4.90929 1.98845 21.67962 -0.009230 0.014598 -0.021949 2.12917 0.10684 20.44923 -0.017860 -0.008312 0.002980 2.16423 8.20690 21.51206 -0.059540 -0.025460 0.080990 5.73440 5.05713 20.44923 -0.017860 -0.008312 0.002980 5.76947 3.25661 21.51206 -0.059540 -0.025460 0.080990 1.01614 4.93639 20.56648 0.006297 0.038043 0.036610 1.04269 3.26647 21.61320 -0.066754 -0.041952 0.000484 4.62138 9.88668 20.56648 0.006297 0.038043 0.036610 4.64793 8.21676 21.61320 -0.066754 -0.041952 0.000484 1.99042 6.07953 19.99989 0.018064 0.041745 0.007699 1.83547 1.97792 21.70625 0.038879 -0.033718 0.017030 5.59566 1.12924 19.99989 0.018064 0.041745 0.007699 5.44070 6.92821 21.70625 0.038879 -0.033718 0.017030 2.76981 5.65397 23.41018 -0.000811 0.020211 0.022768 2.46065 3.14359 18.92509 -0.006335 0.015706 0.002755 6.37504 0.70367 23.41018 -0.000811 0.020211 0.022768 6.06588 8.09388 18.92509 -0.006335 0.015706 0.002755 -0.01253 9.35683 23.86326 -0.007306 0.001512 0.018695 0.46068 7.95667 18.89099 0.041932 0.004339 0.025589 3.59270 4.40654 23.86326 -0.007306 0.001512 0.018695 4.06591 3.00638 18.89099 0.041932 0.004339 0.025589 ----------------------------------------------------------------------------------- total drift: 0.002621 -0.002014 0.000713 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7187069720 eV energy without entropy= -504.7187069717 energy(sigma->0) = -504.71870697 d Force = 0.4893198E-02[-0.241E-03, 0.100E-01] d Energy = 0.4973155E-02-0.800E-04 d Force = 0.1686041E+02[ 0.171E+02, 0.167E+02] d Ewald = 0.1686084E+02-0.427E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8576113E-04 (-0.1716817E+00) number of electron 320.0000006 magnetization augmentation part 24.2955393 magnetization free energy = -0.499412444170E+03 energy without entropy= -0.499412444170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3048167E-02 (-0.3460929E-02) number of electron 320.0000006 magnetization augmentation part 24.2984699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0539 1.0539 free energy = -0.499415492337E+03 energy without entropy= -0.499415492337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2107645E-03 (-0.7425067E-04) number of electron 320.0000006 magnetization augmentation part 24.2968117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 0.9905 1.8845 free energy = -0.499415281573E+03 energy without entropy= -0.499415281572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2168468E-04 (-0.4521164E-04) number of electron 320.0000006 magnetization augmentation part 24.2963978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.2038 0.9392 0.9392 free energy = -0.499415259888E+03 energy without entropy= -0.499415259888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1112956E-05 (-0.8555953E-05) number of electron 320.0000006 magnetization augmentation part 24.2963978 magnetization free energy = -0.499415261001E+03 energy without entropy= -0.499415261001E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7081 2 -41.7081 3 -44.6122 4 -44.6122 5-100.1201 6 -96.0346 7-100.1201 8 -96.0346 9 -79.8880 10 -75.6841 11 -79.8880 12 -75.6841 13 -80.2277 14 -75.3031 15 -80.2277 16 -75.3031 17 -79.4629 18 -76.1921 19 -79.4629 20 -76.1921 21 -79.7847 22 -75.9443 23 -79.7847 24 -75.9443 25 -78.5900 26 -77.1297 27 -78.5900 28 -77.1297 29 -78.3574 30 -76.7128 31 -78.3574 32 -76.7128 33 -77.5470 34 -77.2742 35 -77.5470 36 -77.2742 37 -80.7934 38 -80.6972 39 -80.7934 40 -80.6972 41 -80.6736 42 -80.5969 43 -80.6736 44 -80.5969 45 -81.6298 46 -79.9385 47 -81.6298 48 -79.9385 49 -42.5184 50 -39.4297 51 -42.5184 52 -39.4297 53 -42.3871 54 -40.5559 55 -42.3871 56 -40.5559 57 -42.3059 58 -39.8914 59 -42.3059 60 -39.8914 61 -41.6673 62 -39.8006 63 -41.6673 64 -39.8006 65 -41.3768 66 -39.7253 67 -41.3768 68 -39.7253 69 -39.9734 70 -40.9763 71 -39.9734 72 -40.9763 73 -43.7886 74 -44.1661 75 -43.7886 76 -44.1661 77 -44.1724 78 -44.0283 79 -44.1724 80 -44.0283 81 -44.0053 82 -44.1812 83 -44.0053 84 -44.1812 85 -43.4482 86 -44.0542 87 -43.4482 88 -44.0542 89 -45.4979 90 -43.2992 91 -45.4979 92 -43.2992 93 -45.4510 94 -43.3225 95 -45.4510 96 -43.3225 E-fermi : -1.7121 XC(G=0): -4.2464 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289154 Edisp (eV): -5.30726 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 78536.65852 78925.64796-85442.66966 -374.14088 321.66397 309.10542 Hartree 83301.88222 83635.99882-77666.96532 -193.48375 165.08068 186.50466 E(xc) -1470.82579 -1470.21325 -1473.99480 -0.81882 0.78777 0.81347 Local ************************158741.99638 534.91898 -459.51230 -474.47948 n-local -843.17013 -835.62559 -856.97504 -3.24586 0.44638 1.09302 augment 207.06390 208.82411 220.14279 2.08167 -1.78561 -1.27554 Kinetic 6067.71952 6080.09877 6268.91583 34.58302 -26.56792 -22.87146 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69415 -6.33811 -5.75797 0.05701 -0.22664 0.03413 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-.182E-02 -.906E+01 0.549E+02 -.245E+03 0.994E+01 -.608E+02 0.251E+03 -.890E+00 0.592E+01 -.598E+01 0.329E-03 0.173E-04 0.650E-03 -.335E+02 0.235E+02 -.232E+01 0.398E+02 -.263E+02 -.179E+01 -.628E+01 0.280E+01 0.410E+01 0.796E-04 -.641E-04 -.187E-02 -.906E+01 0.549E+02 -.245E+03 0.994E+01 -.608E+02 0.251E+03 -.890E+00 0.592E+01 -.598E+01 0.329E-03 0.172E-04 0.650E-03 -.335E+02 0.235E+02 -.232E+01 0.398E+02 -.263E+02 -.179E+01 -.628E+01 0.280E+01 0.410E+01 0.796E-04 -.641E-04 -.187E-02 ----------------------------------------------------------------------------------------------- 0.560E+01 0.386E+02 0.152E+03 -.654E-12 -.146E-12 0.324E-11 -.561E+01 -.386E+02 -.151E+03 0.500E-03 -.707E-02 -.244E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93310 9.80454 15.11839 0.002013 -0.022249 0.009944 3.32786 4.85424 15.11839 0.002013 -0.022249 0.009944 7.00923 9.11126 21.23050 -0.034495 0.013121 -0.006033 3.40400 4.16097 21.23050 -0.034495 0.013121 -0.006033 3.24883 8.19952 19.02216 0.030358 -0.023686 -0.045457 3.80061 1.49758 12.62265 0.007813 0.006117 -0.052518 6.85406 3.24923 19.02216 0.030358 -0.023686 -0.045457 0.19537 6.44788 12.62265 0.007813 0.006117 -0.052518 0.88601 2.46438 18.77770 0.066044 -0.001360 -0.035753 6.29806 7.36237 12.28047 -0.049435 0.042387 0.012461 4.49125 7.41468 18.77770 0.066044 -0.001360 -0.035753 2.69282 2.41207 12.28047 -0.049435 0.042387 0.012461 3.37591 8.77449 20.47871 -0.054361 0.026026 -0.020684 3.91037 0.32634 11.78894 0.001341 -0.030958 -0.044579 6.98115 3.82420 20.47871 -0.054361 0.026026 -0.020684 0.30513 5.27663 11.78894 0.001341 -0.030958 -0.044579 3.07791 9.32396 18.13001 0.009446 0.005838 0.009476 3.55034 0.99334 14.09498 0.002602 -0.000909 0.065667 6.68315 4.37366 18.13001 0.009446 0.005838 0.009476 -0.05490 5.94364 14.09498 0.002602 -0.000909 0.065667 2.09732 7.27070 19.02345 -0.055635 0.042092 -0.049799 5.08907 2.28592 12.69195 0.035461 0.012049 0.032167 5.70256 2.32041 19.02345 -0.055635 0.042092 -0.049799 1.48384 7.23621 12.69195 0.035461 0.012049 0.032167 1.08508 0.62022 16.54661 0.004753 -0.010326 0.014249 5.40910 8.77258 14.18874 0.015352 0.044331 0.035700 4.69031 5.57051 16.54661 0.004753 -0.010326 0.014249 1.80386 3.82228 14.18874 0.015352 0.044331 0.035700 1.81684 5.24787 16.63105 0.023017 -0.026712 -0.044343 4.87103 4.58877 13.90252 -0.015055 -0.037673 0.000610 5.42207 0.29758 16.63105 0.023017 -0.026712 -0.044343 1.26579 9.53906 13.90252 -0.015055 -0.037673 0.000610 0.51078 7.68879 15.88266 0.008200 0.029897 0.001693 6.70741 1.90638 14.61149 -0.012810 0.008393 -0.025184 4.11602 2.73850 15.88266 0.008200 0.029897 0.001693 3.10217 6.85667 14.61149 -0.012810 0.008393 -0.025184 1.29046 0.60371 20.64764 0.004304 -0.003417 0.000553 1.33299 7.88598 21.97827 -0.011679 0.014102 -0.000760 4.89570 5.55400 20.64764 0.004304 -0.003417 0.000553 4.93822 2.93569 21.97827 -0.011679 0.014102 -0.000760 1.82790 5.47734 20.80574 0.000562 0.018430 -0.021873 1.87397 2.92037 22.01459 -0.005215 0.004392 -0.043730 5.43313 0.52705 20.80574 0.000562 0.018430 -0.021873 5.47921 7.87067 22.01459 -0.005215 0.004392 -0.043730 3.51263 5.07802 23.16381 -0.003916 0.004902 -0.018240 3.30063 3.35752 19.40137 0.012283 -0.005751 -0.002853 7.11787 0.12772 23.16381 -0.003916 0.004902 -0.018240 6.90586 8.30782 19.40137 0.012283 -0.005751 -0.002853 0.88347 1.35556 17.15151 0.022162 -0.011817 0.021120 5.73843 8.24718 13.35018 0.006448 -0.014403 -0.005962 4.48871 6.30586 17.15151 0.022162 -0.011817 0.021120 2.13320 3.29688 13.35018 0.006448 -0.014403 -0.005962 1.79985 0.10293 16.96336 0.005110 -0.001218 0.013003 4.71318 9.41667 13.89783 0.002149 0.005633 -0.010954 5.40509 5.05323 16.96336 0.005110 -0.001218 0.013003 1.10794 4.46637 13.89783 0.002149 0.005633 -0.010954 1.07547 4.64988 16.42636 0.021561 -0.028978 -0.027333 5.71962 5.12029 13.92940 0.009542 0.021568 0.004473 4.68070 9.60017 16.42636 0.021561 -0.028978 -0.027333 2.11439 0.17000 13.92940 0.009542 0.021568 0.004473 1.41916 6.14803 16.48855 0.023354 -0.018690 0.028880 4.96502 3.83568 13.24666 -0.015407 -0.001606 0.002351 5.02440 1.19774 16.48855 0.023354 -0.018690 0.028880 1.35979 8.78598 13.24666 -0.015407 -0.001606 0.002351 1.37750 7.91800 15.47179 -0.008511 0.011629 -0.008799 6.09869 2.01965 13.77662 0.005263 -0.014952 0.008268 4.98274 2.96771 15.47179 -0.008511 0.011629 -0.008799 2.49345 6.96995 13.77662 0.005263 -0.014952 0.008268 0.15210 7.01696 15.16313 -0.001643 0.018439 -0.000921 0.33322 2.38108 14.40260 -0.012084 -0.010124 0.016106 3.75733 2.06667 15.16313 -0.001643 0.018439 -0.000921 3.93845 7.33138 14.40260 -0.012084 -0.010124 0.016106 1.12142 1.19827 19.85310 0.002578 -0.013989 -0.006283 1.30295 6.93820 21.67996 -0.004174 0.012215 -0.023025 4.72665 6.14857 19.85310 0.002578 -0.013989 -0.006283 4.90819 1.98790 21.67996 -0.004174 0.012215 -0.023025 2.13011 0.10663 20.45156 -0.010561 -0.016946 0.003409 2.16376 8.20648 21.51674 -0.058245 -0.026407 0.075504 5.73535 5.05692 20.45156 -0.010561 -0.016946 0.003409 5.76899 3.25619 21.51674 -0.058245 -0.026407 0.075504 1.01721 4.94062 20.56771 -0.022143 0.012228 0.025793 1.03974 3.26249 21.60008 -0.007446 -0.060059 0.027817 4.62245 9.89091 20.56771 -0.022143 0.012228 0.025793 4.64498 8.21279 21.60008 -0.007446 -0.060059 0.027817 1.99127 6.08199 19.99865 0.020629 0.035720 0.014063 1.83822 1.97767 21.70972 0.035660 -0.048595 0.010524 5.59651 1.13169 19.99865 0.020629 0.035720 0.014063 5.44345 6.92797 21.70972 0.035660 -0.048595 0.010524 2.77174 5.65732 23.41006 -0.011143 0.029107 0.023054 2.46190 3.14496 18.92507 -0.017090 0.010411 -0.004900 6.37697 0.70703 23.41006 -0.011143 0.029107 0.023054 6.06713 8.09526 18.92507 -0.017090 0.010411 -0.004900 -0.01563 9.35784 23.86410 -0.005364 -0.001334 0.020273 0.46204 7.95786 18.89136 0.038406 0.003131 0.022826 3.58961 4.40754 23.86410 -0.005364 -0.001334 0.020273 4.06727 3.00756 18.89136 0.038406 0.003131 0.022826 ----------------------------------------------------------------------------------- total drift: -0.005750 -0.001104 -0.004952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7225207620 eV energy without entropy= -504.7225207619 energy(sigma->0) = -504.72252076 d Force = 0.3800328E-02[ 0.244E-02, 0.516E-02] d Energy = 0.3813790E-02-0.135E-04 d Force = 0.7327377E+01[ 0.736E+01, 0.730E+01] d Ewald = 0.7327402E+01-0.256E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003814 1 .order -0.003800 -0.005163 -0.002438 (g-gl).g = 0.176E-01 g.g = 0.195E-01 gl.gl = 0.261E-01 g(Force) = 0.195E-01 g(Stress)= 0.000E+00 ortho =-0.476E-03 gamma = 0.67392 trial = 0.26986 opt step = 0.51130 (harmonic = 0.51130) maximal distance =0.00885687 next E = -504.723598 (d E = -0.00489) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1999044E-02 (-0.1371421E+00) number of electron 320.0000007 magnetization augmentation part 24.2946535 magnetization free energy = -0.499413260844E+03 energy without entropy= -0.499413260844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2447037E-02 (-0.2765352E-02) number of electron 320.0000007 magnetization augmentation part 24.2972082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 0.9929 free energy = -0.499415707882E+03 energy without entropy= -0.499415707882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1587866E-03 (-0.5599561E-04) number of electron 320.0000007 magnetization augmentation part 24.2958001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 0.9911 1.9361 free energy = -0.499415549095E+03 energy without entropy= -0.499415549095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2299939E-04 (-0.4073320E-04) number of electron 320.0000007 magnetization augmentation part 24.2953504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.2437 0.9116 0.9116 free energy = -0.499415526096E+03 energy without entropy= -0.499415526096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4791436E-06 (-0.8164323E-05) number of electron 320.0000007 magnetization augmentation part 24.2953504 magnetization free energy = -0.499415525616E+03 energy without entropy= -0.499415525616E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7137 2 -41.7137 3 -44.6041 4 -44.6041 5-100.1191 6 -96.0456 7-100.1191 8 -96.0456 9 -79.8782 10 -75.7035 11 -79.8782 12 -75.7035 13 -80.2125 14 -75.3073 15 -80.2125 16 -75.3073 17 -79.4785 18 -76.1928 19 -79.4785 20 -76.1928 21 -79.7904 22 -75.9545 23 -79.7904 24 -75.9545 25 -78.5963 26 -77.1335 27 -78.5963 28 -77.1335 29 -78.3605 30 -76.7191 31 -78.3605 32 -76.7191 33 -77.5518 34 -77.2796 35 -77.5518 36 -77.2796 37 -80.7853 38 -80.6907 39 -80.7853 40 -80.6907 41 -80.6677 42 -80.5764 43 -80.6677 44 -80.5764 45 -81.6228 46 -79.9336 47 -81.6228 48 -79.9336 49 -42.5276 50 -39.4267 51 -42.5276 52 -39.4267 53 -42.4017 54 -40.5648 55 -42.4017 56 -40.5648 57 -42.3102 58 -39.8920 59 -42.3102 60 -39.8920 61 -41.6693 62 -39.8114 63 -41.6693 64 -39.8114 65 -41.3848 66 -39.7408 67 -41.3848 68 -39.7408 69 -39.9787 70 -40.9883 71 -39.9787 72 -40.9883 73 -43.7854 74 -44.1587 75 -43.7854 76 -44.1587 77 -44.1679 78 -44.0223 79 -44.1679 80 -44.0223 81 -44.0126 82 -44.1277 83 -44.0126 84 -44.1277 85 -43.4413 86 -44.0493 87 -43.4413 88 -44.0493 89 -45.4926 90 -43.2968 91 -45.4926 92 -43.2968 93 -45.4448 94 -43.3216 95 -45.4448 96 -43.3216 E-fermi : -1.7155 XC(G=0): -4.2458 alpha+bet : -3.1374 Fermi energy: -1.7154521436 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5823 2.00000 2 -28.5645 2.00000 3 -26.3405 2.00000 4 -26.3309 2.00000 5 -25.7167 2.00000 6 -25.6169 2.00000 7 -25.5355 2.00000 8 -25.4434 2.00000 9 -25.4158 2.00000 10 -25.1873 2.00000 11 -25.0608 2.00000 12 -25.0151 2.00000 13 -24.6651 2.00000 14 -24.6604 2.00000 15 -24.4544 2.00000 16 -24.4321 2.00000 17 -24.4171 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-374.17684 317.74087 312.04066 Hartree 83296.81012 83631.72074-77664.16476 -194.29808 164.11556 187.55622 E(xc) -1470.80304 -1470.18366 -1473.97501 -0.81810 0.77917 0.82419 Local ************************158738.26880 536.17087 -455.23532 -478.03026 n-local -843.16734 -835.61830 -857.07579 -3.23537 0.30943 1.10966 augment 207.06256 208.78915 220.13307 2.05638 -1.76116 -1.29766 Kinetic 6067.69509 6079.61816 6269.03521 34.22072 -25.96834 -23.26797 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69427 -6.33861 -5.75932 0.05573 -0.22766 0.03733 ------------------------------------------------------------------------------------- Total 3.65784 1.92515 -2.74706 -0.02470 -0.24744 -1.02781 in kB 3.15746 1.66179 -2.37127 -0.02132 -0.21359 -0.88721 external pressure = 0.82 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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0.280E+01 0.410E+01 0.169E-04 0.861E-05 -.202E-02 ----------------------------------------------------------------------------------------------- 0.500E+01 0.387E+02 0.152E+03 -.102E-11 -.810E-12 0.442E-11 -.500E+01 -.387E+02 -.152E+03 -.367E-02 -.143E-01 -.278E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93202 9.80403 15.11917 0.002802 -0.017562 0.008090 3.32679 4.85373 15.11917 0.002802 -0.017562 0.008090 7.00883 9.11132 21.23137 -0.036829 0.014461 -0.009448 3.40360 4.16102 21.23137 -0.036829 0.014461 -0.009448 3.24925 8.20033 19.02165 0.104338 -0.078141 0.065144 3.79992 1.49739 12.62206 0.036247 -0.084154 -0.056502 6.85448 3.25004 19.02165 0.104338 -0.078141 0.065144 0.19468 6.44768 12.62206 0.036247 -0.084154 -0.056502 0.88716 2.46490 18.77855 0.047053 0.013337 -0.049511 6.29652 7.36104 12.27939 -0.041412 0.043116 0.012696 4.49239 7.41519 18.77855 0.047053 0.013337 -0.049511 2.69129 2.41074 12.27939 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0.29844 16.62994 0.027386 -0.027187 -0.041101 1.26556 9.53763 13.90430 -0.009840 -0.026900 0.007236 0.51081 7.68806 15.88248 0.001642 0.035573 0.013057 6.70856 1.90582 14.60939 -0.022582 -0.011781 0.005982 4.11605 2.73777 15.88248 0.001642 0.035573 0.013057 3.10333 6.85611 14.60939 -0.022582 -0.011781 0.005982 1.29107 0.60297 20.64880 0.002020 -0.008110 0.003425 1.33173 7.88496 21.98034 -0.012956 0.020398 -0.000891 4.89630 5.55326 20.64880 0.002020 -0.008110 0.003425 4.93697 2.93466 21.98034 -0.012956 0.020398 -0.000891 1.82907 5.47951 20.80490 0.023144 0.035300 -0.012719 1.87199 2.92179 22.01093 -0.052486 0.038108 -0.059720 5.43430 0.52922 20.80490 0.023144 0.035300 -0.012719 5.47723 7.87208 22.01093 -0.052486 0.038108 -0.059720 3.51228 5.07859 23.16405 0.003497 -0.001048 -0.018517 3.30159 3.35878 19.40103 0.025654 -0.000888 0.007020 7.11752 0.12829 23.16405 0.003497 -0.001048 -0.018517 6.90683 8.30908 19.40103 0.025654 -0.000888 0.007020 0.88304 1.35525 17.15153 0.022043 0.001487 0.036923 5.73923 8.24548 13.34936 -0.001779 -0.000414 0.018906 4.48828 6.30554 17.15153 0.022043 0.001487 0.036923 2.13400 3.29519 13.34936 -0.001779 -0.000414 0.018906 1.79849 0.10175 16.96558 0.023093 -0.010502 0.024583 4.71354 9.41472 13.89519 -0.008271 0.017989 -0.011096 5.40373 5.05204 16.96558 0.023093 -0.010502 0.024583 1.10831 4.46442 13.89519 -0.008271 0.017989 -0.011096 1.07343 4.65259 16.42400 0.019633 -0.030377 -0.029457 5.71938 5.11948 13.93038 0.006433 0.019860 0.005805 4.67867 9.60288 16.42400 0.019633 -0.030377 -0.029457 2.11414 0.16919 13.93038 0.006433 0.019860 0.005805 1.42004 6.14991 16.48874 0.020102 -0.016806 0.026237 4.96449 3.83499 13.24802 -0.014057 -0.008340 -0.004928 5.02528 1.19962 16.48874 0.020102 -0.016806 0.026237 1.35926 8.78528 13.24802 -0.014057 -0.008340 -0.004928 1.37579 7.91986 15.46995 -0.000025 0.012310 -0.012985 6.09936 2.01917 13.77615 -0.000868 -0.012821 -0.006552 4.98102 2.96956 15.46995 -0.000025 0.012310 -0.012985 2.49413 6.96946 13.77615 -0.000868 -0.012821 -0.006552 0.15175 7.01637 15.16335 -0.003299 0.011614 -0.006564 0.33398 2.38000 14.40079 0.009444 0.003115 0.008622 3.75698 2.06608 15.16335 -0.003299 0.011614 -0.006564 3.93922 7.33030 14.40079 0.009444 0.003115 0.008622 1.12318 1.19778 19.85460 -0.002144 -0.009186 -0.009917 1.30196 6.93771 21.68027 0.000253 0.010777 -0.023693 4.72842 6.14808 19.85460 -0.002144 -0.009186 -0.009917 4.90719 1.98741 21.68027 0.000253 0.010777 -0.023693 2.13096 0.10644 20.45364 -0.004505 -0.024346 0.003986 2.16333 8.20610 21.52092 -0.057913 -0.027585 0.071175 5.73620 5.05674 20.45364 -0.004505 -0.024346 0.003986 5.76857 3.25581 21.52092 -0.057913 -0.027585 0.071175 1.01817 4.94440 20.56880 -0.047755 -0.010833 0.016331 1.03710 3.25894 21.58833 0.046402 -0.075942 0.054068 4.62340 9.89470 20.56880 -0.047755 -0.010833 0.016331 4.64234 8.20923 21.58833 0.046402 -0.075942 0.054068 1.99203 6.08419 19.99753 0.022769 0.030021 0.020236 1.84067 1.97745 21.71282 0.032519 -0.059448 0.005470 5.59727 1.13389 19.99753 0.022769 0.030021 0.020236 5.44591 6.92775 21.71282 0.032519 -0.059448 0.005470 2.77347 5.66033 23.40996 -0.020006 0.036840 0.023096 2.46302 3.14620 18.92505 -0.026644 0.005697 -0.011553 6.37870 0.71003 23.40996 -0.020006 0.036840 0.023096 6.06825 8.09649 18.92505 -0.026644 0.005697 -0.011553 -0.01840 9.35873 23.86484 -0.003898 -0.003686 0.021387 0.46326 7.95891 18.89169 0.034990 0.002181 0.020568 3.58684 4.40844 23.86484 -0.003898 -0.003686 0.021387 4.06849 3.00862 18.89169 0.034990 0.002181 0.020568 ----------------------------------------------------------------------------------- total drift: -0.005115 -0.000149 -0.004991 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7235939143 eV energy without entropy= -504.7235939143 energy(sigma->0) = -504.72359391 d Force = 0.1070642E-02[-0.399E-04, 0.218E-02] d Energy = 0.1073152E-02-0.251E-05 d Force = 0.6605312E+01[ 0.663E+01, 0.658E+01] d Ewald = 0.6605335E+01-0.227E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5994540E-03 (-0.1126497E+00) number of electron 320.0000007 magnetization augmentation part 24.2916489 magnetization free energy = -0.499416125550E+03 energy without entropy= -0.499416125550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1977922E-02 (-0.2301958E-02) number of electron 320.0000007 magnetization augmentation part 24.2940931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 1.0688 free energy = -0.499418103471E+03 energy without entropy= -0.499418103471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1540945E-03 (-0.5580661E-04) number of electron 320.0000007 magnetization augmentation part 24.2924516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 1.0174 1.8559 free energy = -0.499417949377E+03 energy without entropy= -0.499417949377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1843703E-04 (-0.2837132E-04) number of electron 320.0000007 magnetization augmentation part 24.2924302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 2.3586 0.9529 0.9529 free energy = -0.499417930940E+03 energy without entropy= -0.499417930940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3162138E-05 (-0.4867446E-05) number of electron 320.0000007 magnetization augmentation part 24.2924302 magnetization free energy = -0.499417934102E+03 energy without entropy= -0.499417934102E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7068 2 -41.7068 3 -44.5982 4 -44.5982 5-100.1150 6 -96.0522 7-100.1150 8 -96.0522 9 -79.8862 10 -75.7021 11 -79.8862 12 -75.7021 13 -80.2073 14 -75.3317 15 -80.2072 16 -75.3317 17 -79.4602 18 -76.1852 19 -79.4602 20 -76.1852 21 -79.7850 22 -75.9570 23 -79.7850 24 -75.9570 25 -78.5904 26 -77.1271 27 -78.5904 28 -77.1271 29 -78.3528 30 -76.7160 31 -78.3528 32 -76.7160 33 -77.5435 34 -77.2744 35 -77.5435 36 -77.2744 37 -80.7816 38 -80.6926 39 -80.7816 40 -80.6926 41 -80.6648 42 -80.5677 43 -80.6648 44 -80.5677 45 -81.6208 46 -79.9239 47 -81.6208 48 -79.9239 49 -42.5220 50 -39.4144 51 -42.5220 52 -39.4144 53 -42.3930 54 -40.5595 55 -42.3930 56 -40.5595 57 -42.3023 58 -39.8785 59 -42.3023 60 -39.8785 61 -41.6615 62 -39.8143 63 -41.6615 64 -39.8143 65 -41.3791 66 -39.7463 67 -41.3791 68 -39.7463 69 -39.9686 70 -40.9844 71 -39.9686 72 -40.9844 73 -43.7860 74 -44.1544 75 -43.7860 76 -44.1544 77 -44.1640 78 -44.0381 79 -44.1640 80 -44.0381 81 -44.0089 82 -44.1187 83 -44.0089 84 -44.1187 85 -43.4375 86 -44.0391 87 -43.4375 88 -44.0391 89 -45.4822 90 -43.2841 91 -45.4822 92 -43.2841 93 -45.4378 94 -43.3128 95 -45.4378 96 -43.3128 E-fermi : -1.7273 XC(G=0): -4.2397 alpha+bet : -3.1374 Fermi energy: -1.7272634063 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5712 2.00000 2 -28.5533 2.00000 3 -26.3340 2.00000 4 -26.3242 2.00000 5 -25.7141 2.00000 6 -25.6159 2.00000 7 -25.5324 2.00000 8 -25.4420 2.00000 9 -25.4132 2.00000 10 -25.1839 2.00000 11 -25.0575 2.00000 12 -25.0117 2.00000 13 -24.6542 2.00000 14 -24.6476 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0.00000 166 1.2499 0.00000 167 1.5044 0.00000 168 1.8514 0.00000 169 1.9709 0.00000 170 1.9952 0.00000 171 2.0005 0.00000 172 2.2225 0.00000 173 2.4570 0.00000 174 2.5436 0.00000 175 2.6693 0.00000 176 2.7643 0.00000 177 2.8525 0.00000 178 2.9345 0.00000 179 2.9442 0.00000 180 2.9814 0.00000 181 3.0186 0.00000 182 3.1510 0.00000 183 3.1801 0.00000 184 3.2737 0.00000 185 3.3802 0.00000 186 3.4850 0.00000 187 3.5654 0.00000 188 3.7431 0.00000 189 3.7530 0.00000 190 3.7846 0.00000 191 3.8118 0.00000 192 3.9434 0.00000 193 4.1168 0.00000 194 4.1297 0.00000 195 4.1682 0.00000 196 4.2231 0.00000 197 4.2988 0.00000 198 4.4559 0.00000 199 4.5305 0.00000 200 4.6549 0.00000 201 4.7083 0.00000 202 4.9146 0.00000 203 4.9684 0.00000 204 5.0612 0.00000 205 5.1679 0.00000 206 5.2452 0.00000 207 5.2640 0.00000 208 5.2821 0.00000 209 5.3213 0.00000 210 5.3597 0.00000 211 5.4528 0.00000 212 5.5120 0.00000 213 5.5196 0.00000 214 5.5702 0.00000 215 5.6307 0.00000 216 5.6427 0.00000 217 5.7789 0.00000 218 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0.236E+02 -.244E+01 0.399E+02 -.264E+02 -.167E+01 -.629E+01 0.280E+01 0.409E+01 0.356E-04 0.155E-03 0.637E-03 ----------------------------------------------------------------------------------------------- 0.473E+01 0.382E+02 0.152E+03 0.163E-12 -.178E-13 0.268E-11 -.473E+01 -.382E+02 -.152E+03 -.928E-02 0.142E-01 -.834E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93117 9.80333 15.11995 0.004167 -0.013001 0.007229 3.32593 4.85303 15.11995 0.004167 -0.013001 0.007229 7.00793 9.11159 21.23195 -0.034958 0.015875 -0.016524 3.40269 4.16129 21.23195 -0.034958 0.015875 -0.016524 3.25120 8.19982 19.02222 0.032406 0.019534 0.022096 3.79989 1.49594 12.62069 -0.011997 0.016864 0.030008 6.85643 3.24952 19.02222 0.032406 0.019534 0.022096 0.19466 6.44623 12.62069 -0.011997 0.016864 0.030008 0.88885 2.46554 18.77851 0.055316 -0.003575 -0.046724 6.29460 7.36058 12.27868 0.021939 -0.012361 0.017090 4.49408 7.41584 18.77851 0.055316 -0.003575 -0.046724 2.68937 2.41029 12.27868 0.021939 -0.012361 0.017090 3.37744 8.77217 20.48192 -0.057544 0.015825 -0.058339 3.91052 0.32237 11.78865 -0.002885 0.029326 -0.016234 6.98268 3.82187 20.48192 -0.057544 0.015825 -0.058339 0.30528 5.27267 11.78865 -0.002885 0.029326 -0.016234 3.08094 9.32798 18.13419 0.007499 -0.017951 0.008246 3.54810 0.99210 14.09688 0.014505 0.024873 -0.035289 6.68618 4.37768 18.13419 0.007499 -0.017951 0.008246 -0.05714 5.94239 14.09688 0.014505 0.024873 -0.035289 2.09907 7.27164 19.02197 -0.046818 0.050489 -0.070372 5.08888 2.28593 12.69200 -0.042656 -0.031219 0.001427 5.70430 2.32134 19.02197 -0.046818 0.050489 -0.070372 1.48364 7.23622 12.69200 -0.042656 -0.031219 0.001427 1.08219 0.61610 16.55109 -0.011864 -0.004323 -0.004063 5.40976 8.77188 14.18830 0.025742 0.010236 -0.018096 4.68743 5.56639 16.55109 -0.011864 -0.004323 -0.004063 1.80453 3.82158 14.18830 0.025742 0.010236 -0.018096 1.81543 5.24905 16.62838 0.026319 -0.026613 -0.036039 4.87044 4.58572 13.90591 0.014311 -0.001636 0.012625 5.42067 0.29875 16.62838 0.026319 -0.026613 -0.036039 1.26521 9.53601 13.90591 0.014311 -0.001636 0.012625 0.51086 7.68799 15.88253 -0.006428 0.030834 0.011881 6.70919 1.90517 14.60771 -0.007789 -0.016891 0.027021 4.11610 2.73770 15.88253 -0.006428 0.030834 0.011881 3.10396 6.85546 14.60771 -0.007789 -0.016891 0.027021 1.29160 0.60222 20.64983 -0.001756 -0.002224 0.003062 1.33048 7.88441 21.98207 -0.049025 0.000087 0.017489 4.89684 5.55252 20.64983 -0.001756 -0.002224 0.003062 4.93571 2.93411 21.98207 -0.049025 0.000087 0.017489 1.83041 5.48188 20.80400 0.002687 0.015492 0.004852 1.86952 2.92356 22.00693 -0.008836 -0.013939 -0.040756 5.43565 0.53158 20.80400 0.002687 0.015492 0.004852 5.47475 7.87385 22.00693 -0.008836 -0.013939 -0.040756 3.51205 5.07905 23.16396 -0.018113 0.002697 0.009514 3.30280 3.35983 19.40085 -0.000831 -0.001005 0.005201 7.11728 0.12876 23.16396 -0.018113 0.002697 0.009514 6.90803 8.31012 19.40085 -0.000831 -0.001005 0.005201 0.88302 1.35501 17.15210 0.024117 -0.007084 0.028356 5.73987 8.24405 13.34897 -0.000654 0.003532 0.032528 4.48825 6.30530 17.15210 0.024117 -0.007084 0.028356 2.13464 3.29375 13.34897 -0.000654 0.003532 0.032528 1.79770 0.10058 16.96782 0.019502 -0.008896 0.021529 4.71372 9.41336 13.89280 0.000682 0.013637 0.002081 5.40294 5.05088 16.96782 0.019502 -0.008896 0.021529 1.10848 4.46306 13.89280 0.000682 0.013637 0.002081 1.07202 4.65440 16.42156 0.019090 -0.027831 -0.029428 5.71928 5.11910 13.93129 -0.012601 0.007294 0.007458 4.67726 9.60470 16.42156 0.019090 -0.027831 -0.029428 2.11404 0.16881 13.93129 -0.012601 0.007294 0.007458 1.42109 6.15124 16.48930 0.018201 -0.018354 0.023128 4.96383 3.83427 13.24909 -0.013603 -0.015424 -0.011087 5.02632 1.20094 16.48930 0.018201 -0.018354 0.023128 1.35860 8.78457 13.24909 -0.013603 -0.015424 -0.011087 1.37434 7.92160 15.46821 0.005566 0.012981 -0.013499 6.09991 2.01856 13.77565 -0.006653 -0.011237 -0.017890 4.97958 2.97131 15.46821 0.005566 0.012981 -0.013499 2.49468 6.96886 13.77565 -0.006653 -0.011237 -0.017890 0.15140 7.01605 15.16343 -0.001022 0.012896 -0.004268 0.33477 2.37914 14.39939 0.008026 0.003015 0.007308 3.75664 2.06576 15.16343 -0.001022 0.012896 -0.004268 3.94001 7.32944 14.39939 0.008026 0.003015 0.007308 1.12463 1.19723 19.85570 0.000033 -0.014961 -0.005918 1.30113 6.93746 21.68016 0.002437 0.016007 -0.021427 4.72987 6.14752 19.85570 0.000033 -0.014961 -0.005918 4.90636 1.98717 21.68016 0.002437 0.016007 -0.021427 2.13161 0.10592 20.45545 -0.001125 -0.031024 -0.001182 2.16209 8.20536 21.52553 -0.025076 -0.011756 0.048860 5.73684 5.05621 20.45545 -0.001125 -0.031024 -0.001182 5.76732 3.25507 21.52553 -0.025076 -0.011756 0.048860 1.01824 4.94742 20.56998 -0.034242 -0.005071 0.013076 1.03559 3.25478 21.57929 0.012758 -0.055949 0.038050 4.62347 9.89772 20.56998 -0.034242 -0.005071 0.013076 4.64083 8.20507 21.57929 0.012758 -0.055949 0.038050 1.99302 6.08650 19.99690 0.020691 0.034074 0.005913 1.84324 1.97635 21.71552 0.026327 -0.023104 0.010884 5.59825 1.13621 19.99690 0.020691 0.034074 0.005913 5.44848 6.92665 21.71552 0.026327 -0.023104 0.010884 2.77461 5.66342 23.41023 0.001414 0.020730 0.012186 2.46355 3.14732 18.92486 0.001065 0.009119 -0.002481 6.37985 0.71312 23.41023 0.001414 0.020730 0.012186 6.06878 8.09761 18.92486 0.001065 0.009119 -0.002481 -0.02079 9.35943 23.86580 -0.003666 0.009094 0.005806 0.46482 7.95984 18.89229 0.035342 0.000916 0.014713 3.58445 4.40914 23.86580 -0.003666 0.009094 0.005806 4.07005 3.00954 18.89229 0.035342 0.000916 0.014713 ----------------------------------------------------------------------------------- total drift: -0.000587 -0.007099 0.000470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7266983281 eV energy without entropy= -504.7266983280 energy(sigma->0) = -504.72669833 d Force = 0.3084031E-02[ 0.193E-02, 0.424E-02] d Energy = 0.3104414E-02-0.204E-04 d Force = 0.2674054E+01[ 0.270E+01, 0.265E+01] d Ewald = 0.2674055E+01-0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003104 1 .order -0.003084 -0.004241 -0.001927 (g-gl).g = 0.124E-01 g.g = 0.134E-01 gl.gl = 0.195E-01 g(Force) = 0.134E-01 g(Stress)= 0.000E+00 ortho =-0.165E-03 gamma = 0.63835 trial = 0.31815 opt step = 0.58295 (harmonic = 0.58295) maximal distance =0.00844777 next E = -504.727480 (d E = -0.00389) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1003832E-02 (-0.7804978E-01) number of electron 320.0000007 magnetization augmentation part 24.2891409 magnetization free energy = -0.499416927108E+03 energy without entropy= -0.499416927108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1368060E-02 (-0.1594246E-02) number of electron 320.0000007 magnetization augmentation part 24.2911686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0718 1.0718 free energy = -0.499418295168E+03 energy without entropy= -0.499418295168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1103494E-03 (-0.3787498E-04) number of electron 320.0000007 magnetization augmentation part 24.2898256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 1.0171 1.8610 free energy = -0.499418184819E+03 energy without entropy= -0.499418184819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1631535E-04 (-0.1963551E-04) number of electron 320.0000007 magnetization augmentation part 24.2897973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 2.3605 0.9563 0.9563 free energy = -0.499418168503E+03 energy without entropy= -0.499418168503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1181848E-05 (-0.3476043E-05) number of electron 320.0000007 magnetization augmentation part 24.2897973 magnetization free energy = -0.499418169685E+03 energy without entropy= -0.499418169685E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6980 2 -41.6980 3 -44.5945 4 -44.5945 5-100.1107 6 -96.0555 7-100.1107 8 -96.0555 9 -79.8921 10 -75.6993 11 -79.8921 12 -75.6993 13 -80.2026 14 -75.3494 15 -80.2026 16 -75.3494 17 -79.4444 18 -76.1766 19 -79.4444 20 -76.1766 21 -79.7802 22 -75.9572 23 -79.7802 24 -75.9572 25 -78.5835 26 -77.1195 27 -78.5835 28 -77.1195 29 -78.3440 30 -76.7108 31 -78.3440 32 -76.7108 33 -77.5342 34 -77.2676 35 -77.5342 36 -77.2676 37 -80.7790 38 -80.6949 39 -80.7790 40 -80.6949 41 -80.6627 42 -80.5615 43 -80.6627 44 -80.5615 45 -81.6209 46 -79.9157 47 -81.6209 48 -79.9157 49 -42.5147 50 -39.4018 51 -42.5147 52 -39.4018 53 -42.3832 54 -40.5522 55 -42.3832 56 -40.5522 57 -42.2927 58 -39.8646 59 -42.2927 60 -39.8646 61 -41.6519 62 -39.8144 63 -41.6519 64 -39.8144 65 -41.3713 66 -39.7483 67 -41.3713 68 -39.7483 69 -39.9574 70 -40.9781 71 -39.9574 72 -40.9781 73 -43.7869 74 -44.1522 75 -43.7869 76 -44.1522 77 -44.1617 78 -44.0525 79 -44.1617 80 -44.0525 81 -44.0061 82 -44.1124 83 -44.0061 84 -44.1124 85 -43.4349 86 -44.0313 87 -43.4349 88 -44.0313 89 -45.4755 90 -43.2730 91 -45.4755 92 -43.2730 93 -45.4339 94 -43.3053 95 -45.4339 96 -43.3053 E-fermi : -1.7182 XC(G=0): -4.2370 alpha+bet : -3.1374 Fermi energy: -1.7181850177 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5614 2.00000 2 -28.5434 2.00000 3 -26.3304 2.00000 4 -26.3206 2.00000 5 -25.7128 2.00000 6 -25.6160 2.00000 7 -25.5303 2.00000 8 -25.4415 2.00000 9 -25.4117 2.00000 10 -25.1819 2.00000 11 -25.0552 2.00000 12 -25.0094 2.00000 13 -24.6450 2.00000 14 -24.6367 2.00000 15 -24.4367 2.00000 16 -24.4204 2.00000 17 -24.4144 2.00000 18 -24.3948 2.00000 19 -24.3521 2.00000 20 -24.3419 2.00000 21 -24.1660 2.00000 22 -24.0569 2.00000 23 -23.3398 2.00000 24 -23.3197 2.00000 25 -23.0754 2.00000 26 -23.0746 2.00000 27 -22.1420 2.00000 28 -22.1411 2.00000 29 -21.8321 2.00000 30 -21.8240 2.00000 31 -21.6394 2.00000 32 -21.5617 2.00000 33 -21.3537 2.00000 34 -21.2414 2.00000 35 -20.4000 2.00000 36 -20.3465 2.00000 37 -20.2876 2.00000 38 -20.2550 2.00000 39 -20.1026 2.00000 40 -20.0274 2.00000 41 -14.8802 2.00000 42 -14.4789 2.00000 43 -14.1712 2.00000 44 -14.1478 2.00000 45 -13.8774 2.00000 46 -13.7522 2.00000 47 -13.4804 2.00000 48 -13.1334 2.00000 49 -12.9620 2.00000 50 -12.8631 2.00000 51 -12.8566 2.00000 52 -12.8224 2.00000 53 -12.5887 2.00000 54 -12.5483 2.00000 55 -12.0926 2.00000 56 -11.8844 2.00000 57 -11.7601 2.00000 58 -11.6611 2.00000 59 -11.5973 2.00000 60 -11.3199 2.00000 61 -11.2724 2.00000 62 -11.2331 2.00000 63 -11.0042 2.00000 64 -10.8394 2.00000 65 -10.7808 2.00000 66 -10.7461 2.00000 67 -10.6985 2.00000 68 -10.6550 2.00000 69 -10.6052 2.00000 70 -10.4913 2.00000 71 -10.4072 2.00000 72 -10.2323 2.00000 73 -10.1486 2.00000 74 -10.0696 2.00000 75 -10.0227 2.00000 76 -10.0027 2.00000 77 -9.9962 2.00000 78 -9.7820 2.00000 79 -9.7696 2.00000 80 -9.7556 2.00000 81 -9.7432 2.00000 82 -9.6423 2.00000 83 -9.6137 2.00000 84 -9.5003 2.00000 85 -9.1895 2.00000 86 -8.8976 2.00000 87 -8.7371 2.00000 88 -8.7162 2.00000 89 -8.5092 2.00000 90 -8.4975 2.00000 91 -8.4875 2.00000 92 -8.3613 2.00000 93 -8.3577 2.00000 94 -8.3413 2.00000 95 -8.2088 2.00000 96 -8.1510 2.00000 97 -8.0899 2.00000 98 -8.0705 2.00000 99 -7.9852 2.00000 100 -7.9691 2.00000 101 -7.9121 2.00000 102 -7.9059 2.00000 103 -7.8754 2.00000 104 -7.8691 2.00000 105 -7.8113 2.00000 106 -7.7990 2.00000 107 -7.7578 2.00000 108 -7.7365 2.00000 109 -7.7318 2.00000 110 -7.5243 2.00000 111 -7.5179 2.00000 112 -7.4717 2.00000 113 -7.4452 2.00000 114 -7.3192 2.00000 115 -7.1352 2.00000 116 -6.9407 2.00000 117 -6.8190 2.00000 118 -6.7921 2.00000 119 -6.7769 2.00000 120 -6.7325 2.00000 121 -6.7291 2.00000 122 -6.7018 2.00000 123 -6.4864 2.00000 124 -6.4861 2.00000 125 -6.3597 2.00000 126 -6.3449 2.00000 127 -6.2578 2.00000 128 -6.2546 2.00000 129 -6.2053 2.00000 130 -6.0684 2.00000 131 -6.0555 2.00000 132 -6.0094 2.00000 133 -5.4254 2.00000 134 -5.3183 2.00000 135 -5.3092 2.00000 136 -5.2059 2.00000 137 -4.9929 2.00000 138 -4.9324 2.00000 139 -4.8370 2.00000 140 -4.7650 2.00000 141 -4.5102 2.00000 142 -4.5036 2.00000 143 -4.4265 2.00000 144 -4.2856 2.00000 145 -4.2813 2.00000 146 -4.1543 2.00000 147 -3.9488 2.00000 148 -3.9181 2.00000 149 -3.8395 2.00000 150 -3.8101 2.00000 151 -3.7222 2.00000 152 -3.6940 2.00000 153 -3.6156 2.00000 154 -3.4601 2.00000 155 -2.4713 2.00000 156 -2.4088 2.00000 157 -2.2751 2.00000 158 -2.1720 2.00000 159 -1.9797 2.00000 160 -1.9594 2.00000 161 -1.4878 0.00000 162 -0.2713 0.00000 163 0.0064 0.00000 164 0.3732 0.00000 165 1.0820 0.00000 166 1.2546 0.00000 167 1.5034 0.00000 168 1.8542 0.00000 169 1.9718 0.00000 170 1.9953 0.00000 171 2.0046 0.00000 172 2.2306 0.00000 173 2.4598 0.00000 174 2.5474 0.00000 175 2.6704 0.00000 176 2.7678 0.00000 177 2.8569 0.00000 178 2.9422 0.00000 179 2.9495 0.00000 180 2.9875 0.00000 181 3.0204 0.00000 182 3.1576 0.00000 183 3.1830 0.00000 184 3.2805 0.00000 185 3.3801 0.00000 186 3.4901 0.00000 187 3.5694 0.00000 188 3.7560 0.00000 189 3.7598 0.00000 190 3.7941 0.00000 191 3.8133 0.00000 192 3.9437 0.00000 193 4.1270 0.00000 194 4.1277 0.00000 195 4.1695 0.00000 196 4.2280 0.00000 197 4.3083 0.00000 198 4.4542 0.00000 199 4.5517 0.00000 200 4.6516 0.00000 201 4.7097 0.00000 202 4.9324 0.00000 203 4.9734 0.00000 204 5.0718 0.00000 205 5.1676 0.00000 206 5.2497 0.00000 207 5.2682 0.00000 208 5.2870 0.00000 209 5.3269 0.00000 210 5.3620 0.00000 211 5.4640 0.00000 212 5.5163 0.00000 213 5.5269 0.00000 214 5.5756 0.00000 215 5.6338 0.00000 216 5.6453 0.00000 217 5.7797 0.00000 218 5.8021 0.00000 219 5.8041 0.00000 220 5.8674 0.00000 221 5.8888 0.00000 222 5.9826 0.00000 223 5.9864 0.00000 224 6.1263 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5548 2.00000 2 -28.5457 2.00000 3 -26.3274 2.00000 4 -26.3225 2.00000 5 -25.6947 2.00000 6 -25.6492 2.00000 7 -25.5029 2.00000 8 -25.4610 2.00000 9 -25.3667 2.00000 10 -25.2530 2.00000 11 -25.0484 2.00000 12 -25.0269 2.00000 13 -24.7041 2.00000 14 -24.6902 2.00000 15 -24.4563 2.00000 16 -24.4417 2.00000 17 -24.4302 2.00000 18 -24.4191 2.00000 19 -24.2418 2.00000 20 -24.2121 2.00000 21 -24.1425 2.00000 22 -24.0639 2.00000 23 -23.3353 2.00000 24 -23.3251 2.00000 25 -23.0759 2.00000 26 -23.0755 2.00000 27 -22.1381 2.00000 28 -22.1372 2.00000 29 -21.8633 2.00000 30 -21.8627 2.00000 31 -21.5951 2.00000 32 -21.5555 2.00000 33 -21.3153 2.00000 34 -21.2627 2.00000 35 -20.3797 2.00000 36 -20.3504 2.00000 37 -20.2960 2.00000 38 -20.2817 2.00000 39 -20.0773 2.00000 40 -20.0402 2.00000 41 -14.8550 2.00000 42 -14.6772 2.00000 43 -14.1657 2.00000 44 -14.1534 2.00000 45 -13.8806 2.00000 46 -13.8031 2.00000 47 -13.3339 2.00000 48 -13.2828 2.00000 49 -13.1055 2.00000 50 -13.0361 2.00000 51 -12.7748 2.00000 52 -12.7418 2.00000 53 -12.5668 2.00000 54 -12.4983 2.00000 55 -12.0097 2.00000 56 -11.9517 2.00000 57 -11.6048 2.00000 58 -11.5252 2.00000 59 -11.4949 2.00000 60 -11.3006 2.00000 61 -11.2306 2.00000 62 -11.2113 2.00000 63 -10.9734 2.00000 64 -10.8468 2.00000 65 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0.005274 -0.009282 0.006549 3.32522 4.85245 15.12060 0.005274 -0.009282 0.006549 7.00717 9.11181 21.23244 -0.033415 0.016954 -0.023525 3.40194 4.16151 21.23244 -0.033415 0.016954 -0.023525 3.25282 8.19939 19.02269 -0.027843 0.100745 -0.016216 3.79987 1.49473 12.61955 -0.051875 0.101694 0.103662 6.85806 3.24909 19.02269 -0.027843 0.100745 -0.016216 0.19464 6.44502 12.61955 -0.051875 0.101694 0.103662 0.89025 2.46607 18.77847 0.061302 -0.017028 -0.043445 6.29300 7.36020 12.27809 0.074132 -0.057983 0.020601 4.49548 7.41637 18.77847 0.061302 -0.017028 -0.043445 2.68776 2.40991 12.27809 0.074132 -0.057983 0.020601 3.37753 8.77145 20.48274 -0.046889 0.008514 -0.057811 3.91053 0.32124 11.78860 -0.000038 0.007843 -0.037006 6.98277 3.82116 20.48274 -0.046889 0.008514 -0.057811 0.30530 5.27154 11.78860 -0.000038 0.007843 -0.037006 3.08204 9.32984 18.13555 0.020714 -0.071428 0.043298 3.54730 0.99176 14.09775 0.019631 0.028681 -0.083461 6.68727 4.37954 18.13555 0.020714 -0.071428 0.043298 -0.05793 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4.40972 23.86660 -0.003349 0.019718 -0.007254 4.07135 3.01031 18.89278 0.035668 -0.000199 0.009625 ----------------------------------------------------------------------------------- total drift: -0.000048 -0.005457 0.001534 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7275008116 eV energy without entropy= -504.7275008115 energy(sigma->0) = -504.72750081 d Force = 0.7958720E-03[-0.119E-04, 0.160E-02] d Energy = 0.8024835E-03-0.661E-05 d Force = 0.2258687E+01[ 0.227E+01, 0.224E+01] d Ewald = 0.2258690E+01-0.236E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6710277E-03 (-0.1501720E+00) number of electron 320.0000007 magnetization augmentation part 24.2888601 magnetization free energy = -0.499418839531E+03 energy without entropy= -0.499418839531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2701869E-02 (-0.2973183E-02) number of electron 320.0000007 magnetization augmentation part 24.2891993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0838 1.0838 free energy = -0.499421541400E+03 energy without entropy= -0.499421541400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1707924E-03 (-0.5142000E-04) number of electron 320.0000007 magnetization augmentation part 24.2891621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 1.0360 1.9138 free energy = -0.499421370607E+03 energy without entropy= -0.499421370607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1768248E-04 (-0.3710202E-04) number of electron 320.0000007 magnetization augmentation part 24.2891830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 2.1573 1.0040 1.0040 free energy = -0.499421352925E+03 energy without entropy= -0.499421352925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6881528E-06 (-0.6381379E-05) number of electron 320.0000007 magnetization augmentation part 24.2891830 magnetization free energy = -0.499421353613E+03 energy without entropy= -0.499421353613E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6909 2 -41.6909 3 -44.5933 4 -44.5933 5-100.1102 6 -96.0505 7-100.1102 8 -96.0505 9 -79.8859 10 -75.7023 11 -79.8859 12 -75.7023 13 -80.2110 14 -75.3311 15 -80.2110 16 -75.3311 17 -79.4472 18 -76.1747 19 -79.4472 20 -76.1747 21 -79.7750 22 -75.9587 23 -79.7750 24 -75.9587 25 -78.5788 26 -77.1186 27 -78.5788 28 -77.1186 29 -78.3412 30 -76.7103 31 -78.3412 32 -76.7103 33 -77.5293 34 -77.2621 35 -77.5293 36 -77.2621 37 -80.7765 38 -80.7022 39 -80.7765 40 -80.7022 41 -80.6660 42 -80.5611 43 -80.6660 44 -80.5611 45 -81.6244 46 -79.9058 47 -81.6244 48 -79.9058 49 -42.5086 50 -39.4044 51 -42.5086 52 -39.4044 53 -42.3720 54 -40.5493 55 -42.3720 56 -40.5493 57 -42.2884 58 -39.8645 59 -42.2884 60 -39.8645 61 -41.6473 62 -39.8104 63 -41.6473 64 -39.8104 65 -41.3622 66 -39.7442 67 -41.3622 68 -39.7442 69 -39.9502 70 -40.9698 71 -39.9502 72 -40.9698 73 -43.7880 74 -44.1570 75 -43.7880 76 -44.1570 77 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0.023641 0.006749 -0.001824 -0.02540 9.36109 23.86750 -0.002929 0.015774 -0.002565 0.46839 7.96160 18.89358 0.014469 0.007687 0.017604 3.57984 4.41080 23.86750 -0.002929 0.015774 -0.002565 4.07363 3.01130 18.89358 0.014469 0.007687 0.017604 ----------------------------------------------------------------------------------- total drift: -0.000561 -0.001090 0.003986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7310631011 eV energy without entropy= -504.7310631011 energy(sigma->0) = -504.73106310 d Force = 0.3557750E-02[ 0.246E-02, 0.466E-02] d Energy = 0.3562290E-02-0.454E-05 d Force =-0.9793043E+00[-0.951E+00,-0.101E+01] d Ewald =-0.9793175E+00 0.131E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003562 1 .order -0.003558 -0.004655 -0.002460 (g-gl).g = 0.133E-01 g.g = 0.135E-01 gl.gl = 0.134E-01 g(Force) = 0.135E-01 g(Stress)= 0.000E+00 ortho =-0.449E-04 gamma = 0.98772 trial = 0.34603 opt step = 0.73399 (harmonic = 0.73399) maximal distance =0.01156608 next E = -504.732438 (d E = -0.00494) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2188923E-02 (-0.1885560E+00) number of electron 320.0000005 magnetization augmentation part 24.2880010 magnetization free energy = -0.499419164002E+03 energy without entropy= -0.499419164002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3394616E-02 (-0.3728147E-02) number of electron 320.0000005 magnetization augmentation part 24.2883781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 1.0877 free energy = -0.499422558617E+03 energy without entropy= -0.499422558617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2186146E-03 (-0.6364611E-04) number of electron 320.0000005 magnetization augmentation part 24.2883129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4791 1.0342 1.9241 free energy = -0.499422340003E+03 energy without entropy= -0.499422340003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2473027E-04 (-0.4663899E-04) number of electron 320.0000005 magnetization augmentation part 24.2883393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 2.1645 1.0117 1.0117 free energy = -0.499422315273E+03 energy without entropy= -0.499422315273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2484448E-06 (-0.8092661E-05) number of electron 320.0000005 magnetization augmentation part 24.2883393 magnetization free energy = -0.499422315024E+03 energy without entropy= -0.499422315024E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6839 2 -41.6839 3 -44.5932 4 -44.5932 5-100.1112 6 -96.0458 7-100.1112 8 -96.0458 9 -79.8805 10 -75.7053 11 -79.8805 12 -75.7053 13 -80.2216 14 -75.3106 15 -80.2216 16 -75.3106 17 -79.4514 18 -76.1725 19 -79.4514 20 -76.1725 21 -79.7704 22 -75.9604 23 -79.7704 24 -75.9604 25 -78.5745 26 -77.1176 27 -78.5745 28 -77.1176 29 -78.3390 30 -76.7098 31 -78.3390 32 -76.7098 33 -77.5243 34 -77.2566 35 -77.5243 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-0.027319 0.89626 2.46693 18.77683 -0.083245 0.047170 0.008991 6.29124 7.35711 12.27720 0.021056 -0.003183 0.008831 4.50150 7.41723 18.77683 -0.083245 0.047170 0.008991 2.68600 2.40682 12.27720 0.021056 -0.003183 0.008831 3.37612 8.76980 20.48295 -0.008076 0.010762 0.005322 3.91057 0.31842 11.78715 -0.021234 0.158325 0.083631 6.98135 3.81951 20.48295 -0.008076 0.010762 0.005322 0.30534 5.26872 11.78715 -0.021234 0.158325 0.083631 3.08576 9.33240 18.14079 0.021810 0.045038 -0.056116 3.54583 0.99187 14.09720 0.009616 0.028872 -0.054820 6.69100 4.38210 18.14079 0.021810 0.045038 -0.056116 -0.05941 5.94217 14.09720 0.009616 0.028872 -0.054820 2.09878 7.27606 19.01556 0.069409 0.054472 -0.046858 5.08586 2.28393 12.69207 -0.018179 0.006003 -0.010641 5.70402 2.32577 19.01556 0.069409 0.054472 -0.046858 1.48062 7.23422 12.69207 -0.018179 0.006003 -0.010641 1.07739 0.61000 16.55727 0.051288 -0.028073 0.049209 5.41226 8.77149 14.18644 -0.010964 0.011131 -0.037429 4.68262 5.56029 16.55727 0.051288 -0.028073 0.049209 1.80703 3.82119 14.18644 -0.010964 0.011131 -0.037429 1.81504 5.24908 16.62238 0.003120 -0.023847 -0.017462 4.87057 4.58136 13.91154 0.020094 -0.015038 -0.003125 5.42027 0.29879 16.62238 0.003120 -0.023847 -0.017462 1.26533 9.53166 13.91154 0.020094 -0.015038 -0.003125 0.51056 7.68873 15.88308 -0.000984 0.007391 -0.028501 6.71129 1.90239 14.60407 0.022377 0.001116 0.017316 4.11579 2.73844 15.88308 -0.000984 0.007391 -0.028501 3.10606 6.85269 14.60407 0.022377 0.001116 0.017316 1.29311 0.59999 20.65316 0.017406 -0.023378 0.009131 1.32377 7.88209 21.98860 -0.051921 -0.001672 0.025859 4.89834 5.55028 20.65316 0.017406 -0.023378 0.009131 4.92901 2.93180 21.98860 -0.051921 -0.001672 0.025859 1.83409 5.48921 20.80191 -0.061986 -0.016342 0.013315 1.86275 2.92700 21.99358 0.079282 -0.062972 0.029902 5.43933 0.53891 20.80191 -0.061986 -0.016342 0.013315 5.46799 7.87730 21.99358 0.079282 -0.062972 0.029902 3.51003 5.08070 23.16488 -0.026188 0.004572 0.020472 3.30576 3.36305 19.40046 0.031291 -0.003432 0.004820 7.11526 0.13041 23.16488 -0.026188 0.004572 0.020472 6.91100 8.31335 19.40046 0.031291 -0.003432 0.004820 0.88386 1.35374 17.15462 0.020813 -0.012253 0.014864 5.74188 8.23983 13.34930 0.000492 0.010070 0.028563 4.48909 6.30403 17.15462 0.020813 -0.012253 0.014864 2.13665 3.28954 13.34930 0.000492 0.010070 0.028563 1.79583 0.09671 16.97546 -0.033673 0.023565 -0.019504 4.71457 9.40946 13.88583 0.024594 0.002281 0.016405 5.40106 5.04700 16.97546 -0.033673 0.023565 -0.019504 1.10933 4.45916 13.88583 0.024594 0.002281 0.016405 1.06831 4.65914 16.41293 0.026000 -0.015238 -0.028951 5.71795 5.11781 13.93443 -0.013267 -0.002944 0.002245 4.67354 9.60943 16.41293 0.026000 -0.015238 -0.028951 2.11272 0.16752 13.93443 -0.013267 -0.002944 0.002245 1.42494 6.15465 16.49177 0.017354 -0.029663 0.011731 4.96132 3.83130 13.25185 -0.003925 0.007536 0.004019 5.03017 1.20436 16.49177 0.017354 -0.029663 0.011731 1.35608 8.78159 13.25185 -0.003925 0.007536 0.004019 1.37020 7.92751 15.46229 -0.010331 0.005516 0.004407 6.10124 2.01633 13.77316 0.001818 -0.015388 -0.005035 4.97544 2.97722 15.46229 -0.010331 0.005516 0.004407 2.49600 6.96662 13.77316 0.001818 -0.015388 -0.005035 0.15036 7.01555 15.16360 0.009351 0.027162 0.019962 0.33746 2.37657 14.39528 -0.024017 -0.016112 0.014124 3.75560 2.06526 15.16360 0.009351 0.027162 0.019962 3.94270 7.32686 14.39528 -0.024017 -0.016112 0.014124 1.12922 1.19482 19.85904 0.001208 -0.010275 -0.013403 1.29870 6.93741 21.67913 -0.005841 -0.003529 -0.017857 4.73445 6.14511 19.85904 0.001208 -0.010275 -0.013403 4.90394 1.98712 21.67913 -0.005841 -0.003529 -0.017857 2.13368 0.10297 20.46089 -0.025555 -0.029072 -0.006159 2.15832 8.20311 21.54093 -0.011399 0.014663 0.025933 5.73892 5.05326 20.46089 -0.025555 -0.029072 -0.006159 5.76355 3.25282 21.54093 -0.011399 0.014663 0.025933 1.01764 4.95679 20.57399 0.025029 0.026600 0.003087 1.03040 3.24043 21.55203 -0.046784 -0.013882 0.007076 4.62288 0.00650 20.57399 0.025029 0.026600 0.003087 4.63563 8.19072 21.55203 -0.046784 -0.013882 0.007076 1.99677 6.09503 19.99471 0.001158 0.022185 -0.009699 1.85196 1.97326 21.72445 0.004817 0.006613 -0.002670 5.60201 1.14474 19.99471 0.001158 0.022185 -0.009699 5.45720 6.92356 21.72445 0.004817 0.006613 -0.002670 2.77886 5.67329 23.41117 0.007655 0.013328 0.004916 2.46605 3.15124 18.92443 0.023455 0.001094 -0.009037 6.38409 0.72299 23.41117 0.007655 0.013328 0.004916 6.07129 8.10153 18.92443 0.023455 0.001094 -0.009037 -0.02834 9.36230 23.86852 -0.002604 0.011563 0.002806 0.47094 7.96270 18.89448 -0.009275 0.016622 0.026421 3.57689 4.41201 23.86852 -0.002604 0.011563 0.002806 4.07618 3.01241 18.89448 -0.009275 0.016622 0.026421 ----------------------------------------------------------------------------------- total drift: -0.000756 -0.001001 0.004502 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7324241449 eV energy without entropy= -504.7324241449 energy(sigma->0) = -504.73242414 d Force = 0.1375638E-02[-0.738E-05, 0.276E-02] d Energy = 0.1361044E-02 0.146E-04 d Force =-0.1029478E+01[-0.993E+00,-0.107E+01] d Ewald =-0.1029496E+01 0.173E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3495071E-04 (-0.1730355E+00) number of electron 320.0000004 magnetization augmentation part 24.2945428 magnetization free energy = -0.499422350223E+03 energy without entropy= -0.499422350223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3129071E-02 (-0.3525642E-02) number of electron 320.0000004 magnetization augmentation part 24.2919543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 1.1283 free energy = -0.499425479294E+03 energy without entropy= -0.499425479294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2227432E-03 (-0.7073726E-04) number of electron 320.0000004 magnetization augmentation part 24.2935916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5636 0.9981 2.1291 free energy = -0.499425256551E+03 energy without entropy= -0.499425256551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1350525E-04 (-0.4286545E-04) number of electron 320.0000004 magnetization augmentation part 24.2938697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4916 2.4259 1.0244 1.0244 free energy = -0.499425243046E+03 energy without entropy= -0.499425243046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6701048E-06 (-0.7226489E-05) number of electron 320.0000004 magnetization augmentation part 24.2938697 magnetization free energy = -0.499425242376E+03 energy without entropy= -0.499425242376E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6798 2 -41.6798 3 -44.5954 4 -44.5954 5-100.1115 6 -96.0347 7-100.1115 8 -96.0347 9 -79.8883 10 -75.6864 11 -79.8883 12 -75.6864 13 -80.2219 14 -75.3197 15 -80.2219 16 -75.3197 17 -79.4377 18 -76.1694 19 -79.4377 20 -76.1694 21 -79.7843 22 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0.851E-03 -.788E+01 0.548E+02 -.245E+03 0.866E+01 -.607E+02 0.251E+03 -.787E+00 0.590E+01 -.601E+01 0.447E-04 0.338E-04 0.233E-03 -.333E+02 0.234E+02 -.309E+01 0.396E+02 -.262E+02 -.958E+00 -.628E+01 0.278E+01 0.404E+01 0.131E-03 0.198E-03 0.111E-02 -.788E+01 0.548E+02 -.245E+03 0.866E+01 -.607E+02 0.251E+03 -.787E+00 0.590E+01 -.601E+01 0.447E-04 0.338E-04 0.233E-03 -.333E+02 0.234E+02 -.309E+01 0.396E+02 -.262E+02 -.958E+00 -.628E+01 0.278E+01 0.404E+01 0.131E-03 0.198E-03 0.111E-02 ----------------------------------------------------------------------------------------------- 0.147E+01 0.396E+02 0.151E+03 -.398E-12 -.220E-12 -.532E-12 -.148E+01 -.396E+02 -.151E+03 0.361E-02 0.730E-02 0.168E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.92806 9.79992 15.12359 0.020716 0.007221 -0.005412 3.32282 4.84963 15.12359 0.020716 0.007221 -0.005412 7.00204 9.11388 21.23265 -0.012705 0.015439 -0.029583 3.39680 4.16358 21.23265 -0.012705 0.015439 -0.029583 3.25772 8.20148 19.02323 -0.000266 0.019246 -0.064957 3.79676 1.49264 12.61995 -0.010180 0.021396 0.033663 6.86295 3.25118 19.02323 -0.000266 0.019246 -0.064957 0.19153 6.44293 12.61995 -0.010180 0.021396 0.033663 0.89788 2.46807 18.77618 -0.079403 0.027038 0.021518 6.29072 7.35557 12.27691 0.008099 -0.006300 0.006233 4.50311 7.41837 18.77618 -0.079403 0.027038 0.021518 2.68548 2.40528 12.27691 0.008099 -0.006300 0.006233 3.37531 8.76917 20.48313 0.006191 -0.006866 0.024201 3.91026 0.31951 11.78774 -0.012985 0.013204 -0.007448 6.98055 3.81888 20.48313 0.006191 -0.006866 0.024201 0.30503 5.26980 11.78774 -0.012985 0.013204 -0.007448 3.08790 9.33433 18.14245 0.029048 0.027435 -0.049064 3.54526 0.99237 14.09608 -0.000932 -0.000654 -0.013902 6.69314 4.38404 18.14245 0.029048 0.027435 -0.049064 -0.05997 5.94267 14.09608 -0.000932 -0.000654 -0.013902 2.09967 7.27871 19.01225 0.031259 -0.016476 -0.029978 5.08418 2.28307 12.69185 -0.005336 0.004732 -0.003590 5.70490 2.32841 19.01225 0.031259 -0.016476 -0.029978 1.47894 7.23336 12.69185 -0.005336 0.004732 -0.003590 1.07644 0.60742 16.56024 0.010010 0.004226 0.028997 5.41305 8.77155 14.18503 -0.008789 0.011125 -0.003670 4.68167 5.55771 16.56024 0.010010 0.004226 0.028997 1.80782 3.82126 14.18503 -0.008789 0.011125 -0.003670 1.81506 5.24861 16.61985 0.008754 -0.018154 -0.006496 4.87108 4.57967 13.91355 0.001829 -0.020871 0.001680 5.42029 0.29831 16.61985 0.008754 -0.018154 -0.006496 1.26584 9.52997 13.91355 0.001829 -0.020871 0.001680 0.51038 7.68923 15.88288 -0.004231 0.002620 -0.029296 6.71240 1.90133 14.60326 0.002042 -0.003551 0.006909 4.11561 2.73894 15.88288 -0.004231 0.002620 -0.029296 3.10717 6.85162 14.60326 0.002042 -0.003551 0.006909 1.29388 0.59885 20.65450 0.001591 -0.010734 -0.004241 1.32024 7.88117 21.99145 -0.015870 0.002584 0.005580 4.89912 5.54914 20.65450 0.001591 -0.010734 -0.004241 4.92548 2.93088 21.99145 -0.015870 0.002584 0.005580 1.83437 5.49154 20.80147 -0.029028 0.028194 -0.006209 1.86171 2.92698 21.98921 0.029537 -0.007482 0.023941 5.43961 0.54125 20.80147 -0.029028 0.028194 -0.006209 5.46694 7.87727 21.98921 0.029537 -0.007482 0.023941 3.50874 5.08138 23.16567 -0.008665 0.002027 -0.003133 3.30719 3.36414 19.40042 0.020549 0.000991 0.010333 7.11398 0.13109 23.16567 -0.008665 0.002027 -0.003133 6.91243 8.31443 19.40042 0.020549 0.000991 0.010333 0.88460 1.35303 17.15584 0.020808 -0.013622 0.010559 5.74260 8.23853 13.35006 0.008806 -0.002618 -0.001118 4.48983 6.30333 17.15584 0.020808 -0.013622 0.010559 2.13736 3.28824 13.35006 0.008806 -0.002618 -0.001118 1.79472 0.09567 16.97794 0.007773 -0.006717 0.001959 4.71528 9.40816 13.88368 0.014355 0.013084 0.010355 5.39995 5.04596 16.97794 0.007773 -0.006717 0.001959 1.11005 4.45786 13.88368 0.014355 0.013084 0.010355 1.06748 4.66046 16.40930 0.016454 -0.018667 -0.030420 5.71715 5.11730 13.93562 0.001261 0.001276 -0.001096 4.67272 9.61075 16.40930 0.016454 -0.018667 -0.030420 2.11191 0.16700 13.93562 0.001261 0.001276 -0.001096 1.42664 6.15531 16.49292 0.014961 -0.029784 0.005604 4.96030 3.83027 13.25282 0.000722 0.002405 0.001181 5.03188 1.20502 16.49292 0.014961 -0.029784 0.005604 1.35507 8.78056 13.25282 0.000722 0.002405 0.001181 1.36863 7.92975 15.46021 -0.007681 0.004310 0.005187 6.10168 2.01526 13.77207 0.003165 -0.016732 0.003008 4.97386 2.97945 15.46021 -0.007681 0.004310 0.005187 2.49645 6.96555 13.77207 0.003165 -0.016732 0.003008 0.15014 7.01586 15.16396 0.010265 0.028613 0.019599 0.33808 2.37542 14.39407 -0.012309 -0.010988 0.010891 3.75538 2.06557 15.16396 0.010265 0.028613 0.019599 3.94331 7.32571 14.39407 -0.012309 -0.010988 0.010891 1.13086 1.19372 19.85999 0.006210 -0.019761 -0.000848 1.29777 6.93743 21.67840 -0.014538 -0.006238 -0.011029 4.73610 6.14401 19.85999 0.006210 -0.019761 -0.000848 4.90301 1.98714 21.67840 -0.014538 -0.006238 -0.011029 2.13403 0.10131 20.46269 -0.018285 -0.036561 -0.010743 2.15682 8.20255 21.54692 -0.033698 0.017443 0.032771 5.73926 5.05160 20.46269 -0.018285 -0.036561 -0.010743 5.76206 3.25226 21.54692 -0.033698 0.017443 0.032771 1.01771 4.96051 20.57550 0.001947 0.011270 -0.013686 1.02778 3.23495 21.54262 0.002695 -0.022710 0.032031 4.62295 0.01022 20.57550 0.001947 0.011270 -0.013686 4.63301 8.18525 21.54262 0.002695 -0.022710 0.032031 1.99820 6.09856 19.99376 -0.016415 -0.005458 0.011381 1.85521 1.97231 21.72764 0.002439 -0.025721 -0.016754 5.60344 1.14827 19.99376 -0.016415 -0.005458 0.011381 5.46045 6.92261 21.72764 0.002439 -0.025721 -0.016754 2.78057 5.67701 23.41159 -0.010050 0.025340 0.012432 2.46741 3.15269 18.92416 0.033358 -0.000990 -0.010624 6.38580 0.72672 23.41159 -0.010050 0.025340 0.012432 6.07265 8.10299 18.92416 0.033358 -0.000990 -0.010624 -0.03107 9.36359 23.86949 -0.003358 0.000771 0.015961 0.47313 7.96397 18.89571 -0.010120 0.015664 0.017327 3.57417 4.41329 23.86949 -0.003358 0.000771 0.015961 4.07836 3.01368 18.89571 -0.010120 0.015664 0.017327 ----------------------------------------------------------------------------------- total drift: -0.005595 -0.002884 -0.001033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7354455753 eV energy without entropy= -504.7354455753 energy(sigma->0) = -504.73544558 d Force = 0.3010782E-02[ 0.121E-02, 0.481E-02] d Energy = 0.3021430E-02-0.106E-04 d Force =-0.3284989E+01[-0.326E+01,-0.331E+01] d Ewald =-0.3284998E+01 0.909E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003021 1 .order -0.003011 -0.004810 -0.001212 (g-gl).g = 0.149E-01 g.g = 0.150E-01 gl.gl = 0.135E-01 g(Force) = 0.150E-01 g(Stress)= 0.000E+00 ortho =-0.190E-04 gamma = 1.10454 trial = 0.32071 opt step = 0.42876 (harmonic = 0.42876) maximal distance =0.00799900 next E = -504.735639 (d E = -0.00321) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1664756E-03 (-0.1967380E-01) number of electron 320.0000003 magnetization augmentation part 24.2956769 magnetization free energy = -0.499425076570E+03 energy without entropy= -0.499425076570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3642393E-03 (-0.4067621E-03) number of electron 320.0000003 magnetization augmentation part 24.2946953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 1.1277 free energy = -0.499425440809E+03 energy without entropy= -0.499425440809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2330456E-04 (-0.7784320E-05) number of electron 320.0000003 magnetization augmentation part 24.2953150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5935 0.9955 2.1915 free energy = -0.499425417505E+03 energy without entropy= -0.499425417505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2462002E-06 (-0.4935557E-05) number of electron 320.0000003 magnetization augmentation part 24.2953150 magnetization free energy = -0.499425417259E+03 energy without entropy= -0.499425417259E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6778 2 -41.6778 3 -44.5968 4 -44.5968 5-100.1122 6 -96.0308 7-100.1122 8 -96.0308 9 -79.8905 10 -75.6792 11 -79.8905 12 -75.6792 13 -80.2229 14 -75.3214 15 -80.2229 16 -75.3214 17 -79.4342 18 -76.1677 19 -79.4342 20 -76.1677 21 -79.7893 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289194 Edisp (eV): -5.31023 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78534.79332 78927.54832-85447.85487 -388.04518 328.30320 319.68332 Hartree 83302.37671 83638.17299-77671.20438 -205.95731 169.47328 191.10727 E(xc) -1470.77653 -1470.15284 -1473.96643 -0.83821 0.78779 0.85484 Local ************************158750.47592 562.42597 -471.02098 -488.09512 n-local -843.01417 -835.61922 -856.97159 -3.22602 0.52280 1.14335 augment 207.04611 208.76150 220.19730 2.01160 -1.73787 -1.36985 Kinetic 6066.96699 6079.05427 6269.67899 33.72852 -26.14296 -24.33965 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68602 -6.35718 -5.77425 0.04578 -0.21793 0.04881 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21.23254 -0.010120 0.014703 -0.027771 3.25820 8.20138 19.02317 0.005144 0.057234 -0.075587 3.79636 1.49183 12.61990 -0.008150 0.084229 0.054275 6.86343 3.25108 19.02317 0.005144 0.057234 -0.075587 0.19112 6.44213 12.61990 -0.008150 0.084229 0.054275 0.89842 2.46846 18.77596 -0.079773 0.019858 0.026332 6.29054 7.35506 12.27681 0.006294 -0.006523 0.006478 4.50366 7.41875 18.77596 -0.079773 0.019858 0.026332 2.68530 2.40476 12.27681 0.006294 -0.006523 0.006478 3.37504 8.76896 20.48319 0.011277 -0.012482 0.031013 3.91016 0.31988 11.78794 -0.009629 -0.037604 -0.039393 6.98027 3.81866 20.48319 0.011277 -0.012482 0.031013 0.30492 5.27017 11.78794 -0.009629 -0.037604 -0.039393 3.08862 9.33498 18.14301 0.030232 0.019970 -0.047231 3.54507 0.99254 14.09571 -0.003982 -0.011263 0.001176 6.69386 4.38469 18.14301 0.030232 0.019970 -0.047231 -0.06016 5.94284 14.09571 -0.003982 -0.011263 0.001176 2.09997 7.27960 19.01114 0.018134 -0.041586 -0.022629 5.08361 2.28278 12.69178 0.002534 0.006078 -0.000594 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5.73938 5.05104 20.46329 -0.016074 -0.039036 -0.012423 5.76155 3.25207 21.54893 -0.041387 0.018326 0.035022 1.01774 4.96177 20.57601 -0.006250 0.005835 -0.019486 1.02689 3.23311 21.53945 0.019330 -0.025530 0.040666 4.62297 0.01147 20.57601 -0.006250 0.005835 -0.019486 4.63213 8.18340 21.53945 0.019330 -0.025530 0.040666 1.99869 6.09975 19.99344 -0.022443 -0.014542 0.017950 1.85631 1.97199 21.72871 0.001488 -0.036077 -0.021185 5.60392 1.14946 19.99344 -0.022443 -0.014542 0.017950 5.46154 6.92229 21.72871 0.001488 -0.036077 -0.021185 2.78114 5.67827 23.41173 -0.015888 0.029244 0.014791 2.46787 3.15318 18.92407 0.036421 -0.001785 -0.011388 6.38638 0.72797 23.41173 -0.015888 0.029244 0.014791 6.07310 8.10348 18.92407 0.036421 -0.001785 -0.011388 -0.03199 9.36402 23.86981 -0.003737 -0.002893 0.020228 0.47386 7.96440 18.89612 -0.010643 0.015227 0.014127 3.57325 4.41372 23.86981 -0.003737 -0.002893 0.020228 4.07910 3.01411 18.89612 -0.010643 0.015227 0.014127 ----------------------------------------------------------------------------------- total drift: 0.006858 0.000176 0.009746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7356459810 eV energy without entropy= -504.7356459809 energy(sigma->0) = -504.73564598 d Force = 0.1654177E-03[-0.775E-04, 0.408E-03] d Energy = 0.2004057E-03-0.350E-04 d Force =-0.1094175E+01[-0.109E+01,-0.110E+01] d Ewald =-0.1094177E+01 0.164E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7052587E-03 (-0.4524966E-01) number of electron 320.0000001 magnetization augmentation part 24.2977890 magnetization free energy = -0.499426122764E+03 energy without entropy= -0.499426122764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8700037E-03 (-0.9713401E-03) number of electron 320.0000001 magnetization augmentation part 24.2971736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 1.1388 free energy = -0.499426992767E+03 energy without entropy= -0.499426992767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6307818E-04 (-0.1768166E-04) number of electron 320.0000001 magnetization augmentation part 24.2975389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 1.0156 1.8929 free energy = -0.499426929689E+03 energy without entropy= -0.499426929689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8018345E-05 (-0.1039441E-04) number of electron 320.0000001 magnetization augmentation part 24.2976494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 2.2844 1.0769 1.0769 free energy = -0.499426921671E+03 energy without entropy= -0.499426921671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9321957E-06 (-0.1770016E-05) number of electron 320.0000001 magnetization augmentation part 24.2976494 magnetization free energy = -0.499426920739E+03 energy without entropy= -0.499426920738E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6792 2 -41.6792 3 -44.5988 4 -44.5988 5-100.1130 6 -96.0275 7-100.1130 8 -96.0275 9 -79.8971 10 -75.6817 11 -79.8971 12 -75.6817 13 -80.2142 14 -75.3058 15 -80.2142 16 -75.3058 17 -79.4435 18 -76.1708 19 -79.4435 20 -76.1708 21 -79.7868 22 -75.9295 23 -79.7868 24 -75.9295 25 -78.5804 26 -77.1188 27 -78.5804 28 -77.1188 29 -78.3470 30 -76.7117 31 -78.3470 32 -76.7117 33 -77.5308 34 -77.2486 35 -77.5308 36 -77.2486 37 -80.7809 38 -80.7237 39 -80.7809 40 -80.7237 41 -80.6939 42 -80.5560 43 -80.6939 44 -80.5560 45 -81.6342 46 -79.9059 47 -81.6342 48 -79.9059 49 -42.5162 50 -39.4135 51 -42.5162 52 -39.4135 53 -42.3821 54 -40.5635 55 -42.3821 56 -40.5635 57 -42.2924 58 -39.8731 59 -42.2924 60 -39.8731 61 -41.6560 62 -39.8024 63 -41.6560 64 -39.8024 65 -41.3565 66 -39.7191 67 -41.3565 68 -39.7191 69 -39.9614 70 -40.9652 71 -39.9614 72 -40.9652 73 -43.8056 74 -44.1674 75 -43.8056 76 -44.1674 77 -44.1590 78 -44.0972 79 -44.1590 80 -44.0972 81 -44.0493 82 -44.0589 83 -44.0493 84 -44.0589 85 -43.4302 86 -44.0678 87 -43.4302 88 -44.0678 89 -45.4945 90 -43.2674 91 -45.4945 92 -43.2674 93 -45.4550 94 -43.2888 95 -45.4550 96 -43.2888 E-fermi : -1.7136 XC(G=0): -4.2565 alpha+bet : -3.1374 Fermi energy: -1.7136190975 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5716 2.00000 2 -28.5540 2.00000 3 -26.3463 2.00000 4 -26.3365 2.00000 5 -25.7282 2.00000 6 -25.6318 2.00000 7 -25.5408 2.00000 8 -25.4541 2.00000 9 -25.4191 2.00000 10 -25.1881 2.00000 11 -25.0642 2.00000 12 -25.0150 2.00000 13 -24.6451 2.00000 14 -24.6356 2.00000 15 -24.4437 2.00000 16 -24.4255 2.00000 17 -24.4215 2.00000 18 -24.4001 2.00000 19 -24.3507 2.00000 20 -24.3457 2.00000 21 -24.1784 2.00000 22 -24.0698 2.00000 23 -23.3403 2.00000 24 -23.3200 2.00000 25 -23.0780 2.00000 26 -23.0774 2.00000 27 -22.1372 2.00000 28 -22.1364 2.00000 29 -21.8133 2.00000 30 -21.8045 2.00000 31 -21.6442 2.00000 32 -21.5669 2.00000 33 -21.3517 2.00000 34 -21.2376 2.00000 35 -20.3798 2.00000 36 -20.3180 2.00000 37 -20.2809 2.00000 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6269.83597 33.61806 -26.03701 -24.49411 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68651 -6.36087 -5.77734 0.04494 -0.21571 0.04941 ------------------------------------------------------------------------------------- Total 3.35368 2.10682 -2.64714 0.04475 -0.10096 -1.03832 in kB 2.89490 1.81861 -2.28502 0.03863 -0.08715 -0.89628 external pressure = 0.81 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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-.196E+01 0.111E-03 -.161E-04 -.126E-03 0.379E+02 0.104E+02 -.656E+01 -.446E+02 -.120E+02 0.276E+01 0.668E+01 0.160E+01 0.375E+01 -.608E-04 0.183E-04 -.368E-03 -.775E+01 0.547E+02 -.245E+03 0.851E+01 -.606E+02 0.251E+03 -.776E+00 0.589E+01 -.601E+01 0.853E-04 0.766E-04 -.372E-04 -.334E+02 0.234E+02 -.321E+01 0.397E+02 -.262E+02 -.850E+00 -.630E+01 0.279E+01 0.404E+01 0.793E-04 0.343E-04 -.197E-03 -.775E+01 0.547E+02 -.245E+03 0.851E+01 -.606E+02 0.251E+03 -.776E+00 0.589E+01 -.601E+01 0.853E-04 0.766E-04 -.372E-04 -.334E+02 0.234E+02 -.321E+01 0.397E+02 -.262E+02 -.850E+00 -.630E+01 0.279E+01 0.404E+01 0.793E-04 0.343E-04 -.197E-03 ----------------------------------------------------------------------------------------------- 0.104E+01 0.391E+02 0.150E+03 0.789E-12 -.494E-12 -.682E-12 -.104E+01 -.392E+02 -.151E+03 0.376E-02 0.493E-02 0.760E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.92792 9.79934 15.12426 0.021043 0.010254 -0.010627 3.32268 4.84904 15.12426 0.021043 0.010254 -0.010627 7.00033 9.11482 21.23194 -0.006981 0.013804 -0.016497 3.39510 4.16452 21.23194 -0.006981 0.013804 -0.016497 3.25897 8.20218 19.02184 -0.033448 0.049312 -0.006158 3.79564 1.49209 12.62072 0.023075 0.006233 -0.010257 6.86420 3.25188 19.02184 -0.033448 0.049312 -0.006158 0.19041 6.44238 12.62072 0.023075 0.006233 -0.010257 0.89787 2.46933 18.77609 -0.027272 -0.000741 0.012009 6.29039 7.35421 12.27678 -0.027660 0.023043 0.005889 4.50311 7.41963 18.77609 -0.027272 -0.000741 0.012009 2.68516 2.40392 12.27678 -0.027660 0.023043 0.005889 3.37484 8.76845 20.48379 0.010330 -0.012117 0.003184 3.90985 0.31977 11.78757 -0.014483 -0.000455 -0.005400 6.98008 3.81816 20.48379 0.010330 -0.012117 0.003184 0.30461 5.27007 11.78757 -0.014483 -0.000455 -0.005400 3.09014 9.33624 18.14302 0.026041 0.043772 -0.063394 3.54474 0.99259 14.09519 -0.011512 -0.015931 0.027009 6.69537 4.38594 18.14302 0.026041 0.043772 -0.063394 -0.06050 5.94289 14.09519 -0.011512 -0.015931 0.027009 2.10069 7.28018 19.00918 0.014818 -0.031813 -0.028012 5.08285 2.28247 12.69167 0.015065 0.018003 0.008996 5.70593 2.32988 19.00918 0.014818 -0.031813 -0.028012 1.47762 7.23276 12.69167 0.015065 0.018003 0.008996 1.07562 0.60560 16.56298 0.000067 -0.005323 0.004676 5.41356 8.77178 14.18402 0.004985 -0.001431 0.017170 4.68085 5.55589 16.56298 0.000067 -0.005323 0.004676 1.80832 3.82148 14.18402 0.004985 -0.001431 0.017170 1.81525 5.24795 16.61778 0.011640 -0.023947 0.002843 4.87141 4.57795 13.91521 -0.000701 -0.009422 0.012073 5.42048 0.29766 16.61778 0.011640 -0.023947 0.002843 1.26618 9.52825 13.91521 -0.000701 -0.009422 0.012073 0.51014 7.68964 15.88223 -0.008718 0.010684 -0.008454 6.71319 1.90039 14.60267 -0.016592 -0.010148 0.001802 4.11538 2.73935 15.88223 -0.008718 0.010684 -0.008454 3.10796 6.85069 14.60267 -0.016592 -0.010148 0.001802 1.29445 0.59782 20.65543 -0.006443 -0.005659 -0.009831 1.31734 7.88048 21.99372 -0.014590 -0.008145 0.000098 4.89969 5.54811 20.65543 -0.006443 -0.005659 -0.009831 4.92257 2.93019 21.99372 -0.014590 -0.008145 0.000098 1.83431 5.49414 20.80092 -0.009709 0.039133 -0.000822 1.86108 2.92714 21.98608 0.000100 -0.009322 0.011635 5.43955 0.54385 20.80092 -0.009709 0.039133 -0.000822 5.46632 7.87743 21.98608 0.000100 -0.009322 0.011635 3.50765 5.08196 23.16613 -0.013952 0.004180 -0.000230 3.30863 3.36504 19.40058 -0.006713 0.008427 0.017901 7.11289 0.13166 23.16613 -0.013952 0.004180 -0.000230 6.91387 8.31534 19.40058 -0.006713 0.008427 0.017901 0.88554 1.35223 17.15698 0.014817 0.006329 0.023761 5.74337 8.23736 13.35050 0.008052 -0.003666 -0.015392 4.49077 6.30252 17.15698 0.014817 0.006329 0.023761 2.13814 3.28706 13.35050 0.008052 -0.003666 -0.015392 1.79417 0.09454 16.98011 0.023235 -0.016724 0.008618 4.71604 9.40738 13.88207 0.000663 0.025121 -0.000903 5.39940 5.04484 16.98011 0.023235 -0.016724 0.008618 1.11081 4.45708 13.88207 0.000663 0.025121 -0.000903 1.06703 4.66121 16.40582 0.013618 -0.018254 -0.031931 5.71659 5.11692 13.93655 0.003517 -0.002550 -0.005807 4.67226 9.61150 16.40582 0.013618 -0.018254 -0.031931 2.11136 0.16663 13.93655 0.003517 -0.002550 -0.005807 1.42826 6.15535 16.49391 0.010730 -0.023061 0.000248 4.95952 3.82944 13.25361 0.006556 -0.006318 -0.006900 5.03350 1.20506 16.49391 0.010730 -0.023061 0.000248 1.35428 8.77974 13.25361 0.006556 -0.006318 -0.006900 1.36723 7.93163 15.45860 0.003278 0.004765 0.000326 6.10210 2.01410 13.77128 0.004276 -0.015978 0.008542 4.97246 2.98134 15.45860 0.003278 0.004765 0.000326 2.49687 6.96439 13.77128 0.004276 -0.015978 0.008542 0.15014 7.01659 15.16458 0.004046 0.018205 0.008557 0.33844 2.37434 14.39325 0.000054 -0.003743 0.006681 3.75537 2.06629 15.16458 0.004046 0.018205 0.008557 3.94367 7.32463 14.39325 0.000054 -0.003743 0.006681 1.13233 1.19245 19.86082 0.005676 -0.021250 0.003276 1.29673 6.93733 21.67765 -0.018588 0.000911 -0.004206 4.73756 6.14274 19.86082 0.005676 -0.021250 0.003276 4.90196 1.98704 21.67765 -0.018588 0.000911 -0.004206 2.13404 0.09931 20.46395 -0.010613 -0.043126 -0.011342 2.15492 8.20240 21.55237 -0.027790 0.024588 0.025022 5.73928 5.04961 20.46395 -0.010613 -0.043126 -0.011342 5.76016 3.25210 21.55237 -0.027790 0.024588 0.025022 1.01767 4.96364 20.57641 -0.016362 -0.001497 -0.023588 1.02596 3.23008 21.53563 0.029486 -0.020994 0.045999 4.62290 0.01335 20.57641 -0.016362 -0.001497 -0.023588 4.63120 8.18037 21.53563 0.029486 -0.020994 0.045999 1.99900 6.10120 19.99328 -0.023521 -0.009544 0.007137 1.85789 1.97094 21.72989 0.002318 -0.013975 -0.016488 5.60423 1.15091 19.99328 -0.023521 -0.009544 0.007137 5.46312 6.92124 21.72989 0.002318 -0.013975 -0.016488 2.78169 5.68053 23.41218 -0.003852 0.018272 0.011112 2.46912 3.15385 18.92375 0.037784 -0.001532 -0.010862 6.38693 0.73023 23.41218 -0.003852 0.018272 0.011112 6.07435 8.10415 18.92375 0.037784 -0.001532 -0.010862 -0.03335 9.36458 23.87061 -0.005443 0.005408 0.010950 0.47473 7.96526 18.89694 0.009674 0.006219 0.001586 3.57189 4.41429 23.87061 -0.005443 0.005408 0.010950 4.07996 3.01496 18.89694 0.009674 0.006219 0.001586 ----------------------------------------------------------------------------------- total drift: -0.000971 -0.001069 -0.000582 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7373701446 eV energy without entropy= -504.7373701444 energy(sigma->0) = -504.73737014 d Force = 0.1676712E-02[ 0.120E-02, 0.216E-02] d Energy = 0.1724164E-02-0.475E-04 d Force =-0.1997649E+01[-0.199E+01,-0.200E+01] d Ewald =-0.1997648E+01-0.592E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001724 1 .order -0.001677 -0.002158 -0.001196 (g-gl).g = 0.672E-02 g.g = 0.662E-02 gl.gl = 0.150E-01 g(Force) = 0.662E-02 g(Stress)= 0.000E+00 ortho =-0.717E-03 gamma = 0.44723 trial = 0.34232 opt step = 0.61941 (harmonic = 0.76780) maximal distance =0.00621461 next E = -504.737879 (d E = -0.00223) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7511273E-04 (-0.2958635E-01) number of electron 319.9999999 magnetization augmentation part 24.2995146 magnetization free energy = -0.499426846558E+03 energy without entropy= -0.499426846558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5671621E-03 (-0.6325020E-03) number of electron 319.9999999 magnetization augmentation part 24.2990425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1472 1.1472 free energy = -0.499427413720E+03 energy without entropy= -0.499427413720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4253105E-04 (-0.1128505E-04) number of electron 319.9999999 magnetization augmentation part 24.2993535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 1.0145 1.9264 free energy = -0.499427371189E+03 energy without entropy= -0.499427371189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6874841E-05 (-0.6654119E-05) number of electron 319.9999999 magnetization augmentation part 24.2993535 magnetization free energy = -0.499427364314E+03 energy without entropy= -0.499427364314E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6002 4 -44.6002 5-100.1135 6 -96.0246 7-100.1135 8 -96.0246 9 -79.9028 10 -75.6828 11 -79.9028 12 -75.6828 13 -80.2084 14 -75.2930 15 -80.2084 16 -75.2930 17 -79.4490 18 -76.1738 19 -79.4490 20 -76.1738 21 -79.7858 22 -75.9300 23 -79.7858 24 -75.9300 25 -78.5862 26 -77.1209 27 -78.5862 28 -77.1209 29 -78.3522 30 -76.7151 31 -78.3522 32 -76.7151 33 -77.5366 34 -77.2515 35 -77.5366 36 -77.2515 37 -80.7836 38 -80.7230 39 -80.7836 40 -80.7230 41 -80.6989 42 -80.5549 43 -80.6989 44 -80.5549 45 -81.6336 46 -79.9112 47 -81.6336 48 -79.9112 49 -42.5272 50 -39.4150 51 -42.5272 52 -39.4150 53 -42.3875 54 -40.5691 55 -42.3875 56 -40.5691 57 -42.2968 58 -39.8754 59 -42.2968 60 -39.8754 61 -41.6641 62 -39.8065 63 -41.6641 64 -39.8065 65 -41.3635 66 -39.7197 67 -41.3635 68 -39.7197 69 -39.9748 70 -40.9702 71 -39.9748 72 -40.9702 73 -43.8133 74 -44.1649 75 -43.8133 76 -44.1649 77 -44.1593 78 -44.1034 79 -44.1593 80 -44.1034 81 -44.0545 82 -44.0490 83 -44.0545 84 -44.0490 85 -43.4360 86 -44.0642 87 -43.4360 88 -44.0642 89 -45.4903 90 -43.2740 91 -45.4903 92 -43.2740 93 -45.4518 94 -43.2976 95 -45.4518 96 -43.2976 E-fermi : -1.7106 XC(G=0): -4.2558 alpha+bet : -3.1374 Fermi energy: -1.7106157527 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5752 2.00000 2 -28.5576 2.00000 3 -26.3431 2.00000 4 -26.3332 2.00000 5 -25.7301 2.00000 6 -25.6343 2.00000 7 -25.5438 2.00000 8 -25.4561 2.00000 9 -25.4174 2.00000 10 -25.1888 2.00000 11 -25.0652 2.00000 12 -25.0154 2.00000 13 -24.6515 2.00000 14 -24.6433 2.00000 15 -24.4456 2.00000 16 -24.4316 2.00000 17 -24.4233 2.00000 18 -24.4084 2.00000 19 -24.3570 2.00000 20 -24.3499 2.00000 21 -24.1730 2.00000 22 -24.0644 2.00000 23 -23.3477 2.00000 24 -23.3276 2.00000 25 -23.0840 2.00000 26 -23.0834 2.00000 27 -22.1457 2.00000 28 -22.1452 2.00000 29 -21.8167 2.00000 30 -21.8077 2.00000 31 -21.6474 2.00000 32 -21.5699 2.00000 33 -21.3552 2.00000 34 -21.2409 2.00000 35 -20.3759 2.00000 36 -20.3092 2.00000 37 -20.2836 2.00000 38 -20.2541 2.00000 39 -20.1130 2.00000 40 -20.0465 2.00000 41 -14.8764 2.00000 42 -14.4793 2.00000 43 -14.1916 2.00000 44 -14.1679 2.00000 45 -13.8845 2.00000 46 -13.7487 2.00000 47 -13.4927 2.00000 48 -13.1353 2.00000 49 -12.9676 2.00000 50 -12.8816 2.00000 51 -12.8727 2.00000 52 -12.8399 2.00000 53 -12.5974 2.00000 54 -12.5705 2.00000 55 -12.0931 2.00000 56 -11.8756 2.00000 57 -11.7766 2.00000 58 -11.6618 2.00000 59 -11.6020 2.00000 60 -11.3347 2.00000 61 -11.2907 2.00000 62 -11.2458 2.00000 63 -11.0016 2.00000 64 -10.8290 2.00000 65 -10.7795 2.00000 66 -10.7529 2.00000 67 -10.6898 2.00000 68 -10.6673 2.00000 69 -10.6157 2.00000 70 -10.5043 2.00000 71 -10.4251 2.00000 72 -10.2532 2.00000 73 -10.1571 2.00000 74 -10.0638 2.00000 75 -10.0411 2.00000 76 -10.0160 2.00000 77 -9.9860 2.00000 78 -9.7941 2.00000 79 -9.7665 2.00000 80 -9.7581 2.00000 81 -9.7501 2.00000 82 -9.6416 2.00000 83 -9.6159 2.00000 84 -9.5044 2.00000 85 -9.1769 2.00000 86 -8.9068 2.00000 87 -8.7315 2.00000 88 -8.7269 2.00000 89 -8.5216 2.00000 90 -8.5147 2.00000 91 -8.4981 2.00000 92 -8.3679 2.00000 93 -8.3674 2.00000 94 -8.3527 2.00000 95 -8.2231 2.00000 96 -8.1463 2.00000 97 -8.0984 2.00000 98 -8.0622 2.00000 99 -7.9970 2.00000 100 -7.9860 2.00000 101 -7.9205 2.00000 102 -7.9177 2.00000 103 -7.8895 2.00000 104 -7.8723 2.00000 105 -7.8162 2.00000 106 -7.8048 2.00000 107 -7.7705 2.00000 108 -7.7493 2.00000 109 -7.7437 2.00000 110 -7.5237 2.00000 111 -7.5219 2.00000 112 -7.4793 2.00000 113 -7.4440 2.00000 114 -7.3185 2.00000 115 -7.1305 2.00000 116 -6.9407 2.00000 117 -6.8197 2.00000 118 -6.7779 2.00000 119 -6.7650 2.00000 120 -6.7276 2.00000 121 -6.7255 2.00000 122 -6.7003 2.00000 123 -6.4788 2.00000 124 -6.4774 2.00000 125 -6.3657 2.00000 126 -6.3439 2.00000 127 -6.2644 2.00000 128 -6.2603 2.00000 129 -6.2116 2.00000 130 -6.0653 2.00000 131 -6.0621 2.00000 132 -6.0169 2.00000 133 -5.4220 2.00000 134 -5.3143 2.00000 135 -5.3098 2.00000 136 -5.2144 2.00000 137 -4.9926 2.00000 138 -4.9287 2.00000 139 -4.8261 2.00000 140 -4.7588 2.00000 141 -4.5031 2.00000 142 -4.4921 2.00000 143 -4.4248 2.00000 144 -4.2812 2.00000 145 -4.2778 2.00000 146 -4.1509 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289228 Edisp (eV): -5.31062 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 78536.65365 78930.51433-85449.07485 -391.14916 327.40551 320.18410 Hartree 83302.10550 83638.82440-77669.91888 -207.81999 170.30406 191.42753 E(xc) -1470.84924 -1470.22026 -1474.03772 -0.84081 0.78936 0.86011 Local ************************158750.40008 567.52709 -471.09657 -488.76803 n-local -843.02825 -835.73141 -857.11798 -3.31579 0.35339 1.15843 augment 207.10396 208.77085 220.21191 1.98574 -1.74962 -1.38684 Kinetic 6067.62407 6079.17440 6269.96129 33.52607 -25.95112 -24.62034 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68690 -6.36387 -5.77980 0.04426 -0.21388 0.04989 ------------------------------------------------------------------------------------- Total 3.59008 2.18583 -2.61729 -0.04257 -0.15887 -1.09515 in kB 3.09896 1.88681 -2.25925 -0.03675 -0.13714 -0.94533 external pressure = 0.91 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 ----------------------------------------------------------------------------------------------- 0.419E+01 0.340E+01 0.145E+03 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-.600E-03 -.768E+01 0.547E+02 -.245E+03 0.844E+01 -.605E+02 0.251E+03 -.770E+00 0.589E+01 -.601E+01 0.327E-03 -.137E-03 0.597E-04 -.334E+02 0.234E+02 -.327E+01 0.398E+02 -.262E+02 -.812E+00 -.631E+01 0.279E+01 0.404E+01 -.541E-03 0.302E-03 -.519E-03 -.768E+01 0.547E+02 -.245E+03 0.844E+01 -.605E+02 0.251E+03 -.770E+00 0.589E+01 -.601E+01 0.327E-03 -.137E-03 0.597E-04 -.334E+02 0.234E+02 -.327E+01 0.398E+02 -.262E+02 -.812E+00 -.631E+01 0.279E+01 0.404E+01 -.541E-03 0.302E-03 -.519E-03 ----------------------------------------------------------------------------------------------- 0.964E+00 0.389E+02 0.150E+03 0.540E-12 -.115E-11 0.549E-11 -.937E+00 -.390E+02 -.150E+03 -.175E-01 0.183E-01 0.647E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.92798 9.79911 15.12453 0.019631 0.011096 -0.012766 3.32274 4.84882 15.12453 0.019631 0.011096 -0.012766 6.99946 9.11534 21.23145 -0.004787 0.013067 -0.007339 3.39423 4.16505 21.23145 -0.004787 0.013067 -0.007339 3.25959 8.20283 19.02075 -0.065014 0.043049 0.049616 3.79506 1.49229 12.62138 0.047198 -0.057504 -0.062810 6.86482 3.25253 19.02075 -0.065014 0.043049 0.049616 0.18983 6.44259 12.62138 0.047198 -0.057504 -0.062810 0.89743 2.47004 18.77619 0.015802 -0.019585 0.000115 6.29027 7.35353 12.27675 -0.053439 0.050346 0.006468 4.50267 7.42034 18.77619 0.015802 -0.019585 0.000115 2.68504 2.40323 12.27675 -0.053439 0.050346 0.006468 3.37468 8.76804 20.48427 0.010004 -0.011369 -0.019250 3.90960 0.31969 11.78728 -0.017409 0.030028 0.023765 6.97991 3.81775 20.48427 0.010004 -0.011369 -0.019250 0.30437 5.26999 11.78728 -0.017409 0.030028 0.023765 3.09137 9.33725 18.14303 0.019952 0.060215 -0.076884 3.54447 0.99264 14.09478 -0.016694 -0.020484 0.050207 6.69660 4.38695 18.14303 0.019952 0.060215 -0.076884 -0.06077 5.94293 14.09478 -0.016694 -0.020484 0.050207 2.10128 7.28064 19.00760 0.010935 -0.025897 -0.029207 5.08224 2.28222 12.69158 0.029588 0.029475 0.018006 5.70651 2.33035 19.00760 0.010935 -0.025897 -0.029207 1.47700 7.23251 12.69158 0.029588 0.029475 0.018006 1.07521 0.60482 16.56439 0.004307 -0.020184 -0.013054 5.41375 8.77194 14.18359 0.014936 -0.011996 0.025891 4.68045 5.55512 16.56439 0.004307 -0.020184 -0.013054 1.80851 3.82165 14.18359 0.014936 -0.011996 0.025891 1.81539 5.24756 16.61679 0.011716 -0.029605 0.009223 4.87154 4.57702 13.91600 0.001658 0.003668 0.017170 5.42063 0.29726 16.61679 0.011716 -0.029605 0.009223 1.26631 9.52731 13.91600 0.001658 0.003668 0.017170 0.51000 7.68984 15.88176 -0.011605 0.018344 0.009002 6.71352 1.89993 14.60243 -0.026926 -0.012763 0.000817 4.11524 2.73955 15.88176 -0.011605 0.018344 0.009002 3.10829 6.85022 14.60243 -0.026926 -0.012763 0.000817 1.29470 0.59729 20.65582 -0.009154 -0.004351 -0.011300 1.31595 7.88018 21.99477 -0.020584 -0.017073 -0.001098 4.89993 5.54759 20.65582 -0.009154 -0.004351 -0.011300 4.92119 2.92988 21.99477 -0.020584 -0.017073 -0.001098 1.83419 5.49560 20.80058 -0.002948 0.034007 0.008501 1.86086 2.92728 21.98473 -0.010701 -0.026136 0.004703 5.43942 0.54531 20.80058 -0.002948 0.034007 0.008501 5.46609 7.87757 21.98473 -0.010701 -0.026136 0.004703 3.50712 5.08224 23.16628 -0.022842 0.006229 0.008552 3.30941 3.36548 19.40073 -0.026816 0.012690 0.022256 7.11236 0.13194 23.16628 -0.022842 0.006229 0.008552 6.91464 8.31578 19.40073 -0.026816 0.012690 0.022256 0.88610 1.35177 17.15756 0.009960 0.022890 0.035540 5.74380 8.23676 13.35064 0.005306 -0.001399 -0.019174 4.49134 6.30206 17.15756 0.009960 0.022890 0.035540 2.13857 3.28647 13.35064 0.005306 -0.001399 -0.019174 1.79403 0.09391 16.98119 0.024612 -0.016828 0.008130 4.71646 9.40710 13.88135 -0.007708 0.031847 -0.008341 5.39927 5.04421 16.98119 0.024612 -0.016828 0.008130 1.11123 4.45680 13.88135 -0.007708 0.031847 -0.008341 1.06688 4.66145 16.40400 0.013787 -0.017076 -0.032554 5.71636 5.11676 13.93697 0.001362 -0.006781 -0.008843 4.67212 9.61175 16.40400 0.013787 -0.017076 -0.032554 2.11113 0.16647 13.93697 0.001362 -0.006781 -0.008843 1.42911 6.15521 16.49440 0.007918 -0.017766 -0.002228 4.95915 3.82906 13.25398 0.009930 -0.011948 -0.012859 5.03434 1.20491 16.49440 0.007918 -0.017766 -0.002228 1.35392 8.77935 13.25398 0.009930 -0.011948 -0.012859 1.36653 7.93255 15.45786 0.011453 0.005456 -0.003908 6.10232 2.01345 13.77094 0.004773 -0.015059 0.010864 4.97176 2.98225 15.45786 0.011453 0.005456 -0.003908 2.49709 6.96375 13.77094 0.004773 -0.015059 0.010864 0.15019 7.01710 15.16497 -0.001313 0.009098 -0.000461 0.33856 2.37377 14.39291 0.006699 0.000622 0.004189 3.75543 2.06680 15.16497 -0.001313 0.009098 -0.000461 3.94380 7.32407 14.39291 0.006699 0.000622 0.004189 1.13307 1.19172 19.86123 0.003936 -0.020034 0.003126 1.29613 6.93725 21.67725 -0.019408 0.007009 -0.000800 4.73830 6.14201 19.86123 0.003936 -0.020034 0.003126 4.90137 1.98696 21.67725 -0.019408 0.007009 -0.000800 2.13396 0.09815 20.46448 -0.006337 -0.046467 -0.010788 2.15379 8.20242 21.55515 -0.017209 0.029272 0.016963 5.73920 5.04844 20.46448 -0.006337 -0.046467 -0.010788 5.75902 3.25213 21.55515 -0.017209 0.029272 0.016963 1.01761 4.96516 20.57673 -0.024619 -0.007607 -0.027066 1.02521 3.22762 21.53253 0.038188 -0.017423 0.050824 4.62285 0.01486 20.57673 -0.024619 -0.007607 -0.027066 4.63044 8.17792 21.53253 0.038188 -0.017423 0.050824 1.99925 6.10237 19.99315 -0.024599 -0.005657 -0.001827 1.85916 1.97010 21.73083 0.002725 0.004444 -0.012633 5.60449 1.15208 19.99315 -0.024599 -0.005657 -0.001827 5.46440 6.92039 21.73083 0.002725 0.004444 -0.012633 2.78214 5.68236 23.41254 0.005969 0.008997 0.007797 2.47013 3.15439 18.92349 0.038561 -0.001559 -0.010676 6.38738 0.73206 23.41254 0.005969 0.008997 0.007797 6.07536 8.10468 18.92349 0.038561 -0.001559 -0.010676 -0.03445 9.36504 23.87126 -0.006765 0.012083 0.002982 0.47543 7.96595 18.89761 0.025971 -0.001383 -0.008843 3.57078 4.41475 23.87126 -0.006765 0.012083 0.002982 4.08066 3.01566 18.89761 0.025971 -0.001383 -0.008843 ----------------------------------------------------------------------------------- total drift: 0.009058 0.010096 0.010491 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7379846726 eV energy without entropy= -504.7379846723 energy(sigma->0) = -504.73798467 d Force = 0.5753197E-03[ 0.183E-03, 0.968E-03] d Energy = 0.6145280E-03-0.392E-04 d Force =-0.1608725E+01[-0.161E+01,-0.161E+01] d Ewald =-0.1608725E+01 0.323E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1062876E-02 (-0.6256734E-01) number of electron 319.9999996 magnetization augmentation part 24.2978210 magnetization free energy = -0.499428434065E+03 energy without entropy= -0.499428434065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1082894E-02 (-0.1260000E-02) number of electron 319.9999996 magnetization augmentation part 24.2986715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9133 0.9133 free energy = -0.499429516959E+03 energy without entropy= -0.499429516959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7654972E-04 (-0.2518600E-04) number of electron 319.9999996 magnetization augmentation part 24.2981329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4449 1.0291 1.8607 free energy = -0.499429440409E+03 energy without entropy= -0.499429440409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1810145E-04 (-0.1983582E-04) number of electron 319.9999996 magnetization augmentation part 24.2978019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 2.2796 0.9749 0.9749 free energy = -0.499429422308E+03 energy without entropy= -0.499429422308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1348908E-05 (-0.3578021E-05) number of electron 319.9999996 magnetization augmentation part 24.2978019 magnetization free energy = -0.499429423657E+03 energy without entropy= -0.499429423656E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6026 4 -44.6026 5-100.1123 6 -96.0251 7-100.1123 8 -96.0251 9 -79.8875 10 -75.6743 11 -79.8875 12 -75.6743 13 -80.2119 14 -75.3052 15 -80.2119 16 -75.3052 17 -79.4507 18 -76.1670 19 -79.4507 20 -76.1670 21 -79.7864 22 -75.9293 23 -79.7864 24 -75.9293 25 -78.5796 26 -77.1113 27 -78.5796 28 -77.1113 29 -78.3489 30 -76.7124 31 -78.3489 32 -76.7124 33 -77.5337 34 -77.2489 35 -77.5337 36 -77.2489 37 -80.7862 38 -80.7281 39 -80.7862 40 -80.7281 41 -80.7059 42 -80.5555 43 -80.7059 44 -80.5555 45 -81.6342 46 -79.9149 47 -81.6342 48 -79.9149 49 -42.5148 50 -39.4008 51 -42.5148 52 -39.4008 53 -42.3783 54 -40.5575 55 -42.3783 56 -40.5575 57 -42.2924 58 -39.8716 59 -42.2924 60 -39.8716 61 -41.6636 62 -39.8008 63 -41.6636 64 -39.8008 65 -41.3586 66 -39.7210 67 -41.3586 68 -39.7210 69 -39.9796 70 -40.9637 71 -39.9796 72 -40.9637 73 -43.8205 74 -44.1675 75 -43.8205 76 -44.1675 77 -44.1567 78 -44.1145 79 -44.1567 80 -44.1145 81 -44.0542 82 -44.0531 83 -44.0542 84 -44.0531 85 -43.4472 86 -44.0665 87 -43.4472 88 -44.0665 89 -45.4908 90 -43.2818 91 -45.4908 92 -43.2818 93 -45.4512 94 -43.2933 95 -45.4512 96 -43.2933 E-fermi : -1.7129 XC(G=0): -4.2404 alpha+bet : -3.1374 Fermi energy: -1.7128931710 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5679 2.00000 2 -28.5503 2.00000 3 -26.3425 2.00000 4 -26.3325 2.00000 5 -25.7344 2.00000 6 -25.6391 2.00000 7 -25.5475 2.00000 8 -25.4603 2.00000 9 -25.4206 2.00000 10 -25.1924 2.00000 11 -25.0695 2.00000 12 -25.0189 2.00000 13 -24.6494 2.00000 14 -24.6422 2.00000 15 -24.4418 2.00000 16 -24.4215 2.00000 17 -24.4196 2.00000 18 -24.3992 2.00000 19 -24.3576 2.00000 20 -24.3494 2.00000 21 -24.1749 2.00000 22 -24.0673 2.00000 23 -23.3385 2.00000 24 -23.3179 2.00000 25 -23.0806 2.00000 26 -23.0802 2.00000 27 -22.1454 2.00000 28 -22.1449 2.00000 29 -21.8133 2.00000 30 -21.8041 2.00000 31 -21.6369 2.00000 32 -21.5591 2.00000 33 -21.3516 2.00000 34 -21.2376 2.00000 35 -20.3751 2.00000 36 -20.3153 2.00000 37 -20.2781 2.00000 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2.00000 89 -8.5194 2.00000 90 -8.5143 2.00000 91 -8.4973 2.00000 92 -8.3673 2.00000 93 -8.3668 2.00000 94 -8.3527 2.00000 95 -8.2235 2.00000 96 -8.1443 2.00000 97 -8.0980 2.00000 98 -8.0593 2.00000 99 -7.9942 2.00000 100 -7.9856 2.00000 101 -7.9196 2.00000 102 -7.9185 2.00000 103 -7.8926 2.00000 104 -7.8716 2.00000 105 -7.8188 2.00000 106 -7.8031 2.00000 107 -7.7716 2.00000 108 -7.7468 2.00000 109 -7.7449 2.00000 110 -7.5225 2.00000 111 -7.5204 2.00000 112 -7.4744 2.00000 113 -7.4453 2.00000 114 -7.3128 2.00000 115 -7.1268 2.00000 116 -6.9375 2.00000 117 -6.8187 2.00000 118 -6.7766 2.00000 119 -6.7642 2.00000 120 -6.7275 2.00000 121 -6.7244 2.00000 122 -6.7030 2.00000 123 -6.4777 2.00000 124 -6.4737 2.00000 125 -6.3615 2.00000 126 -6.3406 2.00000 127 -6.2617 2.00000 128 -6.2609 2.00000 129 -6.2128 2.00000 130 -6.0606 2.00000 131 -6.0584 2.00000 132 -6.0122 2.00000 133 -5.4162 2.00000 134 -5.3080 2.00000 135 -5.3061 2.00000 136 -5.2104 2.00000 137 -4.9897 2.00000 138 -4.9256 2.00000 139 -4.8217 2.00000 140 -4.7554 2.00000 141 -4.4976 2.00000 142 -4.4873 2.00000 143 -4.4195 2.00000 144 -4.2772 2.00000 145 -4.2726 2.00000 146 -4.1449 2.00000 147 -3.9285 2.00000 148 -3.9012 2.00000 149 -3.8229 2.00000 150 -3.7952 2.00000 151 -3.7033 2.00000 152 -3.6807 2.00000 153 -3.6101 2.00000 154 -3.4549 2.00000 155 -2.4462 2.00000 156 -2.3842 2.00000 157 -2.2425 2.00000 158 -2.1409 2.00000 159 -1.9469 2.00000 160 -1.9269 2.00000 161 -1.5040 0.00000 162 -0.2818 0.00000 163 -0.0100 0.00000 164 0.3559 0.00000 165 1.0562 0.00000 166 1.2477 0.00000 167 1.4877 0.00000 168 1.8326 0.00000 169 1.9529 0.00000 170 1.9779 0.00000 171 1.9972 0.00000 172 2.2145 0.00000 173 2.4487 0.00000 174 2.5141 0.00000 175 2.6706 0.00000 176 2.7563 0.00000 177 2.8489 0.00000 178 2.9387 0.00000 179 2.9597 0.00000 180 2.9794 0.00000 181 3.0183 0.00000 182 3.1544 0.00000 183 3.1655 0.00000 184 3.2747 0.00000 185 3.3718 0.00000 186 3.4904 0.00000 187 3.5529 0.00000 188 3.7269 0.00000 189 3.7363 0.00000 190 3.7824 0.00000 191 3.7891 0.00000 192 3.9329 0.00000 193 4.1202 0.00000 194 4.1352 0.00000 195 4.1451 0.00000 196 4.2122 0.00000 197 4.3008 0.00000 198 4.4437 0.00000 199 4.4959 0.00000 200 4.6168 0.00000 201 4.7115 0.00000 202 4.8998 0.00000 203 4.9765 0.00000 204 5.0379 0.00000 205 5.1792 0.00000 206 5.2378 0.00000 207 5.2787 0.00000 208 5.2792 0.00000 209 5.3237 0.00000 210 5.3342 0.00000 211 5.4432 0.00000 212 5.5138 0.00000 213 5.5214 0.00000 214 5.5634 0.00000 215 5.6302 0.00000 216 5.6427 0.00000 217 5.7772 0.00000 218 5.7836 0.00000 219 5.7847 0.00000 220 5.8601 0.00000 221 5.8946 0.00000 222 5.9627 0.00000 223 5.9819 0.00000 224 6.0716 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5614 2.00000 2 -28.5525 2.00000 3 -26.3396 2.00000 4 -26.3345 2.00000 5 -25.7160 2.00000 6 -25.6706 2.00000 7 -25.5218 2.00000 8 -25.4801 2.00000 9 -25.3760 2.00000 10 -25.2631 2.00000 11 -25.0606 2.00000 12 -25.0367 2.00000 13 -24.7060 2.00000 14 -24.6938 2.00000 15 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0.014274 0.008471 -0.010233 3.32317 4.84873 15.12464 0.014274 0.008471 -0.010233 6.99829 9.11624 21.23071 -0.003462 0.012942 0.005056 3.39306 4.16594 21.23071 -0.003462 0.012942 0.005056 3.25921 8.20441 19.02028 -0.013266 0.026532 0.013944 3.79518 1.49153 12.62110 -0.005403 0.033915 -0.013241 6.86445 3.25412 19.02028 -0.013266 0.026532 0.013944 0.18994 6.44182 12.62110 -0.005403 0.033915 -0.013241 0.89716 2.47058 18.77632 0.007440 -0.001138 0.002235 6.28918 7.35357 12.27684 -0.013279 0.016476 0.013384 4.50239 7.42088 18.77632 0.007440 -0.001138 0.002235 2.68394 2.40327 12.27684 -0.013279 0.016476 0.013384 3.37466 8.76732 20.48454 -0.003495 0.005299 -0.025978 3.90898 0.32012 11.78733 -0.007625 -0.020351 -0.014130 6.97989 3.81703 20.48454 -0.003495 0.005299 -0.025978 0.30374 5.27042 11.78733 -0.007625 -0.020351 -0.014130 3.09327 9.33959 18.14167 0.014377 0.026710 -0.031900 3.54383 0.99232 14.09515 -0.008582 -0.020283 0.026725 6.69850 4.38930 18.14167 0.014377 0.026710 -0.031900 -0.06141 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0.006396 4.90008 5.54685 20.65611 0.007394 -0.027529 0.002601 4.91908 2.92920 21.99607 -0.027146 -0.004197 0.006396 1.83398 5.49805 20.80032 -0.027669 0.005089 0.017324 1.86039 2.92698 21.98312 0.006589 -0.036255 0.013475 5.43921 0.54775 20.80032 -0.027669 0.005089 0.017324 5.46562 7.87728 21.98312 0.006589 -0.036255 0.013475 3.50605 5.08270 23.16662 -0.020842 0.001783 0.009359 3.30990 3.36626 19.40130 0.016237 0.005728 0.012457 7.11129 0.13241 23.16662 -0.020842 0.001783 0.009359 6.91514 8.31655 19.40130 0.016237 0.005728 0.012457 0.88698 1.35160 17.15893 0.013031 0.005882 0.021057 5.74444 8.23599 13.35048 0.005863 -0.000887 -0.016435 4.49222 6.30189 17.15893 0.013031 0.005882 0.021057 2.13920 3.28569 13.35048 0.005863 -0.000887 -0.016435 1.79429 0.09283 16.98269 0.013434 -0.008461 -0.000274 4.71685 9.40732 13.88029 0.008048 0.016740 0.002321 5.39953 5.04312 16.98269 0.013434 -0.008461 -0.000274 1.11162 4.45702 13.88029 0.008048 0.016740 0.002321 1.06695 4.66146 16.40114 0.014592 -0.016684 -0.033574 5.71610 5.11644 13.93735 0.004404 -0.006066 -0.008137 4.67219 9.61175 16.40114 0.014592 -0.016684 -0.033574 2.11086 0.16614 13.93735 0.004404 -0.006066 -0.008137 1.43031 6.15471 16.49497 0.009019 -0.020268 -0.004030 4.95888 3.82836 13.25422 0.008825 -0.004967 -0.004096 5.03554 1.20442 16.49497 0.009019 -0.020268 -0.004030 1.35364 8.77865 13.25422 0.008825 -0.004967 -0.004096 1.36585 7.93379 15.45687 0.006768 0.003046 -0.000483 6.10268 2.01238 13.77070 0.001219 -0.012409 0.007881 4.97108 2.98350 15.45687 0.006768 0.003046 -0.000483 2.49745 6.96267 13.77070 0.001219 -0.012409 0.007881 0.15024 7.01789 15.16546 -0.008660 -0.001918 -0.010283 0.33884 2.37307 14.39256 -0.006026 -0.005384 0.007046 3.75547 2.06760 15.16546 -0.008660 -0.001918 -0.010283 3.94407 7.32337 14.39256 -0.006026 -0.005384 0.007046 1.13406 1.19044 19.86180 -0.002210 -0.003568 -0.014882 1.29504 6.93727 21.67673 -0.018337 0.000091 -0.002638 4.73930 6.14074 19.86180 -0.002210 -0.003568 -0.014882 4.90028 1.98697 21.67673 -0.018337 0.000091 -0.002638 2.13375 0.09586 20.46495 -0.016835 -0.036856 -0.006543 2.15206 8.20298 21.55894 -0.012814 0.027181 0.012587 5.73898 5.04616 20.46495 -0.016835 -0.036856 -0.006543 5.75730 3.25269 21.55894 -0.012814 0.027181 0.012587 1.01710 4.96693 20.57666 -0.006963 0.002115 -0.022051 1.02494 3.22423 21.52955 0.022040 -0.004292 0.042128 4.62234 0.01663 20.57666 -0.006963 0.002115 -0.022051 4.63017 8.17452 21.52955 0.022040 -0.004292 0.042128 1.99913 6.10374 19.99296 -0.021312 0.003803 -0.017376 1.86082 1.96911 21.73180 0.003332 0.009649 -0.013123 5.60437 1.15345 19.99296 -0.021312 0.003803 -0.017376 5.46605 6.91940 21.73180 0.003332 0.009649 -0.013123 2.78281 5.68482 23.41313 0.005821 0.007695 0.008521 2.47209 3.15504 18.92298 0.008855 -0.006307 -0.021956 6.38804 0.73452 23.41313 0.005821 0.007695 0.008521 6.07732 8.10533 18.92298 0.008855 -0.006307 -0.021956 -0.03596 9.36583 23.87212 -0.008657 0.017182 -0.002324 0.47677 7.96680 18.89828 0.011853 0.006430 0.003931 3.56928 4.41554 23.87212 -0.008657 0.017182 -0.002324 4.08201 3.01650 18.89828 0.011853 0.006430 0.003931 ----------------------------------------------------------------------------------- total drift: -0.000561 0.006079 0.006485 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7403194310 eV energy without entropy= -504.7403194307 energy(sigma->0) = -504.74031943 d Force = 0.2268304E-02[ 0.163E-02, 0.290E-02] d Energy = 0.2334758E-02-0.665E-04 d Force =-0.5640099E+00[-0.557E+00,-0.571E+00] d Ewald =-0.5640101E+00 0.226E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002335 1 .order -0.002268 -0.002904 -0.001632 (g-gl).g = 0.625E-02 g.g = 0.725E-02 gl.gl = 0.662E-02 g(Force) = 0.725E-02 g(Stress)= 0.000E+00 ortho = 0.660E-03 gamma = 0.94372 trial = 0.36874 opt step = 0.67014 (harmonic = 0.84182) maximal distance =0.00689359 next E = -504.741023 (d E = -0.00304) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8241721E-05 (-0.4174735E-01) number of electron 319.9999994 magnetization augmentation part 24.2966161 magnetization free energy = -0.499429414066E+03 energy without entropy= -0.499429414066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7265872E-03 (-0.8423609E-03) number of electron 319.9999994 magnetization augmentation part 24.2973342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 0.9232 free energy = -0.499430140653E+03 energy without entropy= -0.499430140653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5297482E-04 (-0.1620788E-04) number of electron 319.9999994 magnetization augmentation part 24.2969096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 1.0218 1.9366 free energy = -0.499430087678E+03 energy without entropy= -0.499430087678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1470961E-04 (-0.1328928E-04) number of electron 319.9999994 magnetization augmentation part 24.2966235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 2.2963 0.9748 0.9748 free energy = -0.499430072969E+03 energy without entropy= -0.499430072969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2127817E-06 (-0.2503079E-05) number of electron 319.9999994 magnetization augmentation part 24.2966235 magnetization free energy = -0.499430072756E+03 energy without entropy= -0.499430072756E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6047 4 -44.6047 5-100.1098 6 -96.0237 7-100.1098 8 -96.0237 9 -79.8746 10 -75.6662 11 -79.8746 12 -75.6662 13 -80.2145 14 -75.3134 15 -80.2145 16 -75.3134 17 -79.4497 18 -76.1602 19 -79.4497 20 -76.1602 21 -79.7862 22 -75.9285 23 -79.7862 24 -75.9285 25 -78.5723 26 -77.1022 27 -78.5723 28 -77.1022 29 -78.3440 30 -76.7086 31 -78.3440 32 -76.7086 33 -77.5293 34 -77.2451 35 -77.5293 36 -77.2451 37 -80.7877 38 -80.7317 39 -80.7877 40 -80.7317 41 -80.7114 42 -80.5569 43 -80.7114 44 -80.5569 45 -81.6354 46 -79.9169 47 -81.6354 48 -79.9169 49 -42.5022 50 -39.3880 51 -42.5022 52 -39.3880 53 -42.3683 54 -40.5461 55 -42.3683 56 -40.5461 57 -42.2863 58 -39.8668 59 -42.2863 60 -39.8668 61 -41.6602 62 -39.7948 63 -41.6602 64 -39.7948 65 -41.3523 66 -39.7206 67 -41.3523 68 -39.7206 69 -39.9816 70 -40.9563 71 -39.9816 72 -40.9563 73 -43.8261 74 -44.1700 75 -43.8261 76 -44.1700 77 -44.1542 78 -44.1236 79 -44.1542 80 -44.1236 81 -44.0538 82 -44.0570 83 -44.0538 84 -44.0570 85 -43.4564 86 -44.0689 87 -43.4564 88 -44.0689 89 -45.4921 90 -43.2874 91 -45.4921 92 -43.2874 93 -45.4512 94 -43.2887 95 -45.4512 96 -43.2887 E-fermi : -1.7152 XC(G=0): -4.2313 alpha+bet : -3.1374 Fermi energy: -1.7151582060 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5609 2.00000 2 -28.5432 2.00000 3 -26.3428 2.00000 4 -26.3327 2.00000 5 -25.7378 2.00000 6 -25.6431 2.00000 7 -25.5502 2.00000 8 -25.4637 2.00000 9 -25.4233 2.00000 10 -25.1954 2.00000 11 -25.0731 2.00000 12 -25.0218 2.00000 13 -24.6470 2.00000 14 -24.6404 2.00000 15 -24.4377 2.00000 16 -24.4156 2.00000 17 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-10.6865 2.00000 68 -10.6586 2.00000 69 -10.6143 2.00000 70 -10.5051 2.00000 71 -10.4257 2.00000 72 -10.2571 2.00000 73 -10.1598 2.00000 74 -10.0577 2.00000 75 -10.0416 2.00000 76 -10.0230 2.00000 77 -9.9791 2.00000 78 -9.7751 2.00000 79 -9.7746 2.00000 80 -9.7654 2.00000 81 -9.7388 2.00000 82 -9.6321 2.00000 83 -9.6198 2.00000 84 -9.4970 2.00000 85 -9.1717 2.00000 86 -8.9018 2.00000 87 -8.7246 2.00000 88 -8.7235 2.00000 89 -8.5163 2.00000 90 -8.5136 2.00000 91 -8.4959 2.00000 92 -8.3670 2.00000 93 -8.3661 2.00000 94 -8.3524 2.00000 95 -8.2229 2.00000 96 -8.1418 2.00000 97 -8.0970 2.00000 98 -8.0557 2.00000 99 -7.9906 2.00000 100 -7.9849 2.00000 101 -7.9185 2.00000 102 -7.9177 2.00000 103 -7.8953 2.00000 104 -7.8699 2.00000 105 -7.8207 2.00000 106 -7.8004 2.00000 107 -7.7720 2.00000 108 -7.7452 2.00000 109 -7.7436 2.00000 110 -7.5232 2.00000 111 -7.5159 2.00000 112 -7.4686 2.00000 113 -7.4466 2.00000 114 -7.3066 2.00000 115 -7.1223 2.00000 116 -6.9331 2.00000 117 -6.8166 2.00000 118 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1.8376 0.00000 169 1.9514 0.00000 170 1.9779 0.00000 171 1.9994 0.00000 172 2.2249 0.00000 173 2.4509 0.00000 174 2.5175 0.00000 175 2.6741 0.00000 176 2.7536 0.00000 177 2.8492 0.00000 178 2.9443 0.00000 179 2.9549 0.00000 180 2.9806 0.00000 181 3.0223 0.00000 182 3.1620 0.00000 183 3.1659 0.00000 184 3.2797 0.00000 185 3.3718 0.00000 186 3.4962 0.00000 187 3.5629 0.00000 188 3.7468 0.00000 189 3.7489 0.00000 190 3.7882 0.00000 191 3.7918 0.00000 192 3.9332 0.00000 193 4.1287 0.00000 194 4.1351 0.00000 195 4.1436 0.00000 196 4.2271 0.00000 197 4.3088 0.00000 198 4.4484 0.00000 199 4.5339 0.00000 200 4.6132 0.00000 201 4.7134 0.00000 202 4.9267 0.00000 203 4.9773 0.00000 204 5.0536 0.00000 205 5.1805 0.00000 206 5.2395 0.00000 207 5.2811 0.00000 208 5.2877 0.00000 209 5.3244 0.00000 210 5.3540 0.00000 211 5.4564 0.00000 212 5.5184 0.00000 213 5.5250 0.00000 214 5.5740 0.00000 215 5.6346 0.00000 216 5.6539 0.00000 217 5.7776 0.00000 218 5.7839 0.00000 219 5.7851 0.00000 220 5.8619 0.00000 221 5.8974 0.00000 222 5.9693 0.00000 223 5.9902 0.00000 224 6.0964 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5543 2.00000 2 -28.5454 2.00000 3 -26.3398 2.00000 4 -26.3347 2.00000 5 -25.7194 2.00000 6 -25.6742 2.00000 7 -25.5250 2.00000 8 -25.4835 2.00000 9 -25.3788 2.00000 10 -25.2660 2.00000 11 -25.0639 2.00000 12 -25.0396 2.00000 13 -24.7031 2.00000 14 -24.6913 2.00000 15 -24.4621 2.00000 16 -24.4480 2.00000 17 -24.4312 2.00000 18 -24.4202 2.00000 19 -24.2410 2.00000 20 -24.2077 2.00000 21 -24.1533 2.00000 22 -24.0733 2.00000 23 -23.3241 2.00000 24 -23.3134 2.00000 25 -23.0759 2.00000 26 -23.0758 2.00000 27 -22.1395 2.00000 28 -22.1388 2.00000 29 -21.8403 2.00000 30 -21.8391 2.00000 31 -21.5819 2.00000 32 -21.5424 2.00000 33 -21.3077 2.00000 34 -21.2545 2.00000 35 -20.3549 2.00000 36 -20.3251 2.00000 37 -20.2802 2.00000 38 -20.2666 2.00000 39 -20.0822 2.00000 40 -20.0445 2.00000 41 -14.8513 2.00000 42 -14.6754 2.00000 43 -14.1888 2.00000 44 -14.1764 2.00000 45 -13.8878 2.00000 46 -13.8051 2.00000 47 -13.3538 2.00000 48 -13.2982 2.00000 49 -13.1148 2.00000 50 -13.0449 2.00000 51 -12.7930 2.00000 52 -12.7643 2.00000 53 -12.5772 2.00000 54 -12.5186 2.00000 55 -12.0033 2.00000 56 -11.9413 2.00000 57 -11.6032 2.00000 58 -11.5261 2.00000 59 -11.5034 2.00000 60 -11.3026 2.00000 61 -11.2491 2.00000 62 -11.2342 2.00000 63 -10.9653 2.00000 64 -10.8260 2.00000 65 -10.8248 2.00000 66 -10.7704 2.00000 67 -10.6879 2.00000 68 -10.6435 2.00000 69 -10.5802 2.00000 70 -10.4908 2.00000 71 -10.3265 2.00000 72 -10.2517 2.00000 73 -10.1096 2.00000 74 -10.0740 2.00000 75 -10.0402 2.00000 76 -9.9996 2.00000 77 -9.9754 2.00000 78 -9.9689 2.00000 79 -9.7713 2.00000 80 -9.7589 2.00000 81 -9.7082 2.00000 82 -9.6024 2.00000 83 -9.5733 2.00000 84 -9.4742 2.00000 85 -9.1174 2.00000 86 -8.8999 2.00000 87 -8.8200 2.00000 88 -8.7399 2.00000 89 -8.5869 2.00000 90 -8.5764 2.00000 91 -8.3903 2.00000 92 -8.3680 2.00000 93 -8.3447 2.00000 94 -8.3016 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-.524E+00 -.629E+01 0.278E+01 0.402E+01 -.134E-03 0.637E-04 0.121E-02 ----------------------------------------------------------------------------------------------- 0.118E+01 0.366E+02 0.151E+03 -.426E-13 -.739E-12 -.143E-12 -.116E+01 -.365E+02 -.151E+03 -.170E-01 -.552E-02 0.716E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.92875 9.79895 15.12474 0.009824 0.006343 -0.007651 3.32351 4.84866 15.12474 0.009824 0.006343 -0.007651 6.99733 9.11697 21.23010 -0.002498 0.012861 0.014342 3.39210 4.16668 21.23010 -0.002498 0.012861 0.014342 3.25891 8.20571 19.01989 0.029145 0.013442 -0.017759 3.79527 1.49090 12.62087 -0.048936 0.109578 0.029937 6.86414 3.25541 19.01989 0.029145 0.013442 -0.017759 0.19004 6.44120 12.62087 -0.048936 0.109578 0.029937 0.89693 2.47102 18.77642 0.003308 0.011568 0.003789 6.28828 7.35360 12.27690 0.019879 -0.009875 0.018716 4.50217 7.42132 18.77642 0.003308 0.011568 0.003789 2.68304 2.40330 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5.60427 1.15456 19.99280 -0.018615 0.011901 -0.030836 5.46740 6.91860 21.73259 0.003618 0.014173 -0.013622 2.78336 5.68683 23.41361 0.005855 0.006371 0.008962 2.47368 3.15557 18.92256 -0.015570 -0.010255 -0.031469 6.38859 0.73653 23.41361 0.005855 0.006371 0.008962 6.07892 8.10586 18.92256 -0.015570 -0.010255 -0.031469 -0.03719 9.36648 23.87283 -0.010221 0.021332 -0.006738 0.47787 7.96749 18.89883 0.000247 0.012698 0.013980 3.56805 4.41618 23.87283 -0.010221 0.021332 -0.006738 4.08310 3.01720 18.89883 0.000247 0.012698 0.013980 ----------------------------------------------------------------------------------- total drift: 0.001129 0.004951 0.005991 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7411823771 eV energy without entropy= -504.7411823769 energy(sigma->0) = -504.74118238 d Force = 0.8654997E-03[ 0.397E-03, 0.133E-02] d Energy = 0.8629462E-03 0.255E-05 d Force =-0.4510792E+00[-0.447E+00,-0.456E+00] d Ewald =-0.4510807E+00 0.156E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1236576E-03 (-0.7488170E-02) number of electron 319.9999993 magnetization augmentation part 24.2961842 magnetization free energy = -0.499429949311E+03 energy without entropy= -0.499429949311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1316583E-03 (-0.1519238E-03) number of electron 319.9999993 magnetization augmentation part 24.2964723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 0.9339 free energy = -0.499430080969E+03 energy without entropy= -0.499430080969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9723040E-05 (-0.2775972E-05) number of electron 319.9999993 magnetization augmentation part 24.2964723 magnetization free energy = -0.499430071246E+03 energy without entropy= -0.499430071246E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6628 2 -41.6628 3 -44.6054 4 -44.6054 5-100.1085 6 -96.0227 7-100.1085 8 -96.0227 9 -79.8690 10 -75.6633 11 -79.8690 12 -75.6633 13 -80.2152 14 -75.3163 15 -80.2152 16 -75.3163 17 -79.4495 18 -76.1575 19 -79.4495 20 -76.1575 21 -79.7862 22 -75.9277 23 -79.7862 24 -75.9277 25 -78.5698 26 -77.0990 27 -78.5698 28 -77.0990 29 -78.3428 30 -76.7077 31 -78.3428 32 -76.7077 33 -77.5281 34 -77.2437 35 -77.5281 36 -77.2437 37 -80.7882 38 -80.7333 39 -80.7882 40 -80.7333 41 -80.7133 42 -80.5568 43 -80.7133 44 -80.5568 45 -81.6357 46 -79.9179 47 -81.6357 48 -79.9179 49 -42.4973 50 -39.3837 51 -42.4973 52 -39.3837 53 -42.3651 54 -40.5415 55 -42.3651 56 -40.5415 57 -42.2846 58 -39.8651 59 -42.2846 60 -39.8651 61 -41.6584 62 -39.7923 63 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----------------------------------------------------------------------------------------------- 0.116E+01 0.361E+02 0.151E+03 0.519E-12 -.142E-13 0.277E-11 -.124E+01 -.361E+02 -.151E+03 0.761E-01 -.542E-02 0.815E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.92890 9.79892 15.12478 0.007978 0.005612 -0.006745 3.32366 4.84863 15.12478 0.007978 0.005612 -0.006745 6.99693 9.11728 21.22984 -0.002043 0.012794 0.018285 3.39169 4.16698 21.22984 -0.002043 0.012794 0.018285 3.25878 8.20625 19.01973 0.045693 0.008672 -0.029687 3.79531 1.49064 12.62077 -0.065957 0.140488 0.047195 6.86401 3.25596 19.01973 0.045693 0.008672 -0.029687 0.19008 6.44093 12.62077 -0.065957 0.140488 0.047195 0.89684 2.47121 18.77647 0.002660 0.016119 0.003690 6.28790 7.35361 12.27693 0.033800 -0.020495 0.021457 4.50207 7.42150 18.77647 0.002660 0.016119 0.003690 2.68266 2.40332 12.27693 0.033800 -0.020495 0.021457 3.37463 8.76649 20.48485 -0.018923 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13.91881 0.013213 -0.012430 -0.008322 0.50918 7.69109 15.88083 0.016567 0.041770 0.032660 6.71340 1.89816 14.60178 0.018045 0.002933 0.001940 4.11441 2.74079 15.88083 0.016567 0.041770 0.032660 3.10816 6.84846 14.60178 0.018045 0.002933 0.001940 1.29502 0.59570 20.65644 0.026453 -0.054199 0.018943 1.31139 7.87870 21.99759 -0.031847 0.008796 0.010979 4.90025 5.54600 20.65644 0.026453 -0.054199 0.018943 4.91663 2.92840 21.99759 -0.031847 0.008796 0.010979 1.83373 5.50089 20.80001 -0.054519 -0.029628 0.028847 1.85984 2.92664 21.98126 0.025377 -0.048686 0.025248 5.43897 0.55060 20.80001 -0.054519 -0.029628 0.028847 5.46508 7.87694 21.98126 0.025377 -0.048686 0.025248 3.50480 5.08324 23.16702 -0.019732 -0.002194 0.010796 3.31048 3.36716 19.40198 0.064622 -0.003493 0.001514 7.11004 0.13295 23.16702 -0.019732 -0.002194 0.010796 6.91571 8.31746 19.40198 0.064622 -0.003493 0.001514 0.88801 1.35140 17.16053 0.016317 -0.013260 0.003938 5.74518 8.23509 13.35029 0.006140 -0.000031 -0.012542 4.49325 6.30170 17.16053 0.016317 -0.013260 0.003938 2.13994 3.28479 13.35029 0.006140 -0.000031 -0.012542 1.79460 0.09156 16.98443 0.000514 0.001322 -0.010517 4.71731 9.40757 13.87907 0.025820 -0.000637 0.015063 5.39983 5.04186 16.98443 0.000514 0.001322 -0.010517 1.11207 4.45727 13.87907 0.025820 -0.000637 0.015063 1.06703 4.66146 16.39781 0.015971 -0.015709 -0.034201 5.71579 5.11606 13.93779 0.007143 -0.005278 -0.007285 4.67226 9.61176 16.39781 0.015971 -0.015709 -0.034201 2.11056 0.16576 13.93779 0.007143 -0.005278 -0.007285 1.43171 6.15413 16.49564 0.010096 -0.023121 -0.005950 4.95855 3.82755 13.25450 0.007320 0.003668 0.006355 5.03694 1.20384 16.49564 0.010096 -0.023121 -0.005950 1.35332 8.77784 13.25450 0.007320 0.003668 0.006355 1.36506 7.93524 15.45572 0.001200 -0.000123 0.003916 6.10310 2.01113 13.77043 -0.002717 -0.009275 0.005173 4.97029 2.98495 15.45572 0.001200 -0.000123 0.003916 2.49787 6.96142 13.77043 -0.002717 -0.009275 0.005173 0.15029 7.01882 15.16604 -0.017164 -0.014579 -0.021124 0.33916 2.37226 14.39215 -0.020769 -0.012151 0.010692 3.75553 2.06853 15.16604 -0.017164 -0.014579 -0.021124 3.94439 7.32255 14.39215 -0.020769 -0.012151 0.010692 1.13522 1.18896 19.86247 -0.009568 0.015946 -0.036543 1.29377 6.93729 21.67613 -0.016930 -0.006889 -0.004859 4.74046 6.13925 19.86247 -0.009568 0.015946 -0.036543 4.89901 1.98700 21.67613 -0.016930 -0.006889 -0.004859 2.13350 0.09320 20.46550 -0.029043 -0.025589 -0.001964 2.15005 8.20363 21.56335 -0.008006 0.024801 0.007413 5.73873 5.04349 20.46550 -0.029043 -0.025589 -0.001964 5.75529 3.25333 21.56335 -0.008006 0.024801 0.007413 1.01651 4.96898 20.57657 0.012707 0.012602 -0.016626 1.02462 3.22028 21.52609 0.003171 0.010986 0.032099 4.62174 0.01869 20.57657 0.012707 0.012602 -0.016626 4.62986 8.17057 21.52609 0.003171 0.010986 0.032099 1.99899 6.10533 19.99273 -0.017547 0.015189 -0.036355 1.86274 1.96796 21.73292 0.003497 0.015938 -0.013817 5.60423 1.15504 19.99273 -0.017547 0.015189 -0.036355 5.46797 6.91825 21.73292 0.003497 0.015938 -0.013817 2.78359 5.68768 23.41382 0.005915 0.005429 0.009158 2.47436 3.15579 18.92239 -0.025669 -0.011879 -0.035194 6.38882 0.73739 23.41382 0.005915 0.005429 0.009158 6.07960 8.10609 18.92239 -0.025669 -0.011879 -0.035194 -0.03771 9.36675 23.87313 -0.010713 0.022865 -0.008404 0.47833 7.96779 18.89907 -0.004786 0.015284 0.018422 3.56753 4.41645 23.87313 -0.010713 0.022865 -0.008404 4.08357 3.01749 18.89907 -0.004786 0.015284 0.018422 ----------------------------------------------------------------------------------- total drift: 0.004185 0.003252 0.001272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7412683680 eV energy without entropy= -504.7412683677 energy(sigma->0) = -504.74126837 d Force = 0.8634597E-04[ 0.465E-05, 0.168E-03] d Energy = 0.8599082E-04 0.355E-06 d Force =-0.1883018E+00[-0.187E+00,-0.189E+00] d Ewald =-0.1883014E+00-0.430E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5058493E-03 (-0.4181485E-01) number of electron 319.9999991 magnetization augmentation part 24.2947182 magnetization free energy = -0.499430586819E+03 energy without entropy= -0.499430586818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7233676E-03 (-0.8372461E-03) number of electron 319.9999991 magnetization augmentation part 24.2957307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9535 0.9535 free energy = -0.499431310186E+03 energy without entropy= -0.499431310186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4842125E-04 (-0.1596155E-04) number of electron 319.9999991 magnetization augmentation part 24.2951155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 1.0531 1.8335 free energy = -0.499431261765E+03 energy without entropy= -0.499431261765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1027924E-04 (-0.1133305E-04) number of electron 319.9999991 magnetization augmentation part 24.2948667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 2.3216 0.9992 0.9992 free energy = -0.499431251486E+03 energy without entropy= -0.499431251486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.7933595E-06 (-0.1959041E-05) number of electron 319.9999991 magnetization augmentation part 24.2948667 magnetization free energy = -0.499431252279E+03 energy without entropy= -0.499431252279E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6063 4 -44.6063 5-100.1066 6 -96.0243 7-100.1066 8 -96.0243 9 -79.8630 10 -75.6723 11 -79.8630 12 -75.6723 13 -80.2150 14 -75.3082 15 -80.2150 16 -75.3082 17 -79.4502 18 -76.1552 19 -79.4502 20 -76.1552 21 -79.7814 22 -75.9310 23 -79.7814 24 -75.9310 25 -78.5645 26 -77.0931 27 -78.5645 28 -77.0931 29 -78.3391 30 -76.7061 31 -78.3391 32 -76.7061 33 -77.5232 34 -77.2430 35 -77.5232 36 -77.2430 37 -80.7877 38 -80.7340 39 -80.7877 40 -80.7340 41 -80.7175 42 -80.5582 43 -80.7175 44 -80.5582 45 -81.6364 46 -79.9176 47 -81.6364 48 -79.9176 49 -42.4911 50 -39.3757 51 -42.4911 52 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-.411E+00 -.629E+01 0.277E+01 0.402E+01 -.425E-04 0.115E-03 0.771E-03 ----------------------------------------------------------------------------------------------- 0.116E+01 0.357E+02 0.151E+03 0.995E-13 0.444E-12 -.258E-11 -.115E+01 -.357E+02 -.151E+03 -.687E-02 -.159E-01 0.283E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.92930 9.79891 15.12480 0.005125 0.002857 -0.001998 3.32406 4.84861 15.12480 0.005125 0.002857 -0.001998 6.99600 9.11809 21.22944 -0.001448 0.011153 0.025837 3.39077 4.16779 21.22944 -0.001448 0.011153 0.025837 3.25891 8.20755 19.01908 0.046424 -0.017526 -0.037749 3.79479 1.49135 12.62100 -0.040669 0.051261 0.022293 6.86415 3.25726 19.01908 0.046424 -0.017526 -0.037749 0.18955 6.44165 12.62100 -0.040669 0.051261 0.022293 0.89665 2.47177 18.77660 0.013261 0.018355 0.002832 6.28736 7.35345 12.27719 0.020368 -0.003408 0.016285 4.50189 7.42207 18.77660 0.013261 0.018355 0.002832 2.68213 2.40316 12.27719 0.020368 -0.003408 0.016285 3.37443 8.76617 20.48475 -0.024786 0.032139 -0.036020 3.90781 0.32023 11.78689 -0.000577 -0.019476 -0.018052 6.97967 3.81587 20.48475 -0.024786 0.032139 -0.036020 0.30258 5.27052 11.78689 -0.000577 -0.019476 -0.018052 3.09699 9.34399 18.13924 0.000952 -0.027931 0.040319 3.54260 0.99154 14.09586 0.004301 -0.006839 -0.011594 6.70223 4.39370 18.13924 0.000952 -0.027931 0.040319 -0.06263 5.94183 14.09586 0.004301 -0.006839 -0.011594 2.10366 7.28115 18.99999 -0.032705 0.035019 -0.025305 5.08161 2.28286 12.69220 -0.001870 0.000985 0.000438 5.70890 2.33086 18.99999 -0.032705 0.035019 -0.025305 1.47637 7.23316 12.69220 -0.001870 0.000985 0.000438 1.07412 0.60097 16.56927 0.014307 0.010012 0.039048 5.41505 8.77205 14.18334 -0.014069 0.005915 -0.012873 4.67936 5.55127 16.56927 0.014307 0.010012 0.039048 1.80981 3.82176 14.18334 -0.014069 0.005915 -0.012873 1.81657 5.24435 16.61377 0.001431 -0.015779 0.015953 4.87223 4.57364 13.91973 0.014806 -0.010798 -0.012105 5.42180 0.29405 16.61377 0.001431 -0.015779 0.015953 1.26700 9.52394 13.91973 0.014806 -0.010798 -0.012105 0.50904 7.69192 15.88081 0.014573 0.034746 0.027458 6.71352 1.89756 14.60157 0.017652 -0.000086 0.003507 4.11427 2.74162 15.88081 0.014573 0.034746 0.027458 3.10828 6.84786 14.60157 0.017652 -0.000086 0.003507 1.29538 0.59463 20.65684 0.013510 -0.038459 0.007401 1.30948 7.87825 21.99869 -0.023244 0.016383 0.008724 4.90061 5.54492 20.65684 0.013510 -0.038459 0.007401 4.91471 2.92795 21.99869 -0.023244 0.016383 0.008724 1.83307 5.50250 20.80007 -0.049182 -0.027689 0.021205 1.85971 2.92597 21.98025 0.026118 -0.032179 0.030680 5.43830 0.55221 20.80007 -0.049182 -0.027689 0.021205 5.46495 7.87626 21.98025 0.026118 -0.032179 0.030680 3.50380 5.08358 23.16738 -0.014642 -0.000540 0.000807 3.31146 3.36773 19.40244 0.037726 -0.006467 -0.008837 7.10903 0.13329 23.16738 -0.014642 -0.000540 0.000807 6.91670 8.31802 19.40244 0.037726 -0.006467 -0.008837 0.88884 1.35115 17.16162 0.016946 -0.016614 0.001268 5.74572 8.23449 13.35005 -0.000922 0.009676 -0.000786 4.49408 6.30144 17.16162 0.016946 -0.016614 0.001268 2.14049 3.28420 13.35005 -0.000922 0.009676 -0.000786 1.79481 0.09074 16.98549 0.001540 0.001483 -0.010556 4.71785 9.40773 13.87840 0.025258 -0.001723 0.014318 5.40004 5.04103 16.98549 0.001540 0.001483 -0.010556 1.11261 4.45743 13.87840 0.025258 -0.001723 0.014318 1.06723 4.66132 16.39528 0.015601 -0.016184 -0.035178 5.71565 5.11576 13.93801 0.009771 -0.005874 -0.007216 4.67246 9.61161 16.39528 0.015601 -0.016184 -0.035178 2.11042 0.16546 13.93801 0.009771 -0.005874 -0.007216 1.43273 6.15353 16.49603 0.010643 -0.024061 -0.006370 4.95841 3.82704 13.25475 0.009101 0.005084 0.008513 5.03797 1.20324 16.49603 0.010643 -0.024061 -0.006370 1.35317 8.77734 13.25475 0.009101 0.005084 0.008513 1.36455 7.93620 15.45499 0.001967 0.000136 0.005669 6.10335 2.01021 13.77029 -0.003010 -0.006887 0.005550 4.96978 2.98591 15.45499 0.001967 0.000136 0.005669 2.49812 6.96050 13.77029 -0.003010 -0.006887 0.005550 0.15017 7.01930 15.16622 -0.016858 -0.013037 -0.015571 0.33918 2.37161 14.39198 -0.016929 -0.008459 0.009180 3.75540 2.06901 15.16622 -0.016858 -0.013037 -0.015571 3.94441 7.32190 14.39198 -0.016929 -0.008459 0.009180 1.13590 1.18813 19.86257 -0.008672 0.009927 -0.025998 1.29278 6.93724 21.67569 -0.016176 -0.006231 -0.004687 4.74114 6.13842 19.86257 -0.008672 0.009927 -0.025998 4.89801 1.98695 21.67569 -0.016176 -0.006231 -0.004687 2.13306 0.09120 20.46585 -0.019625 -0.028173 -0.003264 2.14865 8.20429 21.56635 -0.013016 0.019251 0.007417 5.73830 5.04149 20.46585 -0.019625 -0.028173 -0.003264 5.75388 3.25399 21.56635 -0.013016 0.019251 0.007417 1.01624 4.97046 20.57636 0.007636 0.008336 -0.016130 1.02445 3.21776 21.52409 0.000964 0.016871 0.030812 4.62147 0.02017 20.57636 0.007636 0.008336 -0.016130 4.62968 8.16806 21.52409 0.000964 0.016871 0.030812 1.99874 6.10653 19.99224 -0.017594 0.014139 -0.033432 1.86404 1.96735 21.73354 0.005061 0.000680 -0.018235 5.60397 1.15623 19.99224 -0.017594 0.014139 -0.033432 5.46928 6.91764 21.73354 0.005061 0.000680 -0.018235 2.78416 5.68963 23.41436 0.001449 0.008369 0.011123 2.47563 3.15618 18.92166 -0.016095 -0.007536 -0.025488 6.38939 0.73933 23.41436 0.001449 0.008369 0.011123 6.08087 8.10648 18.92166 -0.016095 -0.007536 -0.025488 -0.03897 9.36757 23.87371 -0.011252 0.017524 -0.002836 0.47932 7.96858 18.89976 0.006848 0.011653 0.013641 3.56627 4.41727 23.87371 -0.011252 0.017524 -0.002836 4.08456 3.01829 18.89976 0.006848 0.011653 0.013641 ----------------------------------------------------------------------------------- total drift: 0.000136 0.004502 0.001067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7426266748 eV energy without entropy= -504.7426266745 energy(sigma->0) = -504.74262667 d Force = 0.1353580E-02[ 0.102E-02, 0.169E-02] d Energy = 0.1358307E-02-0.473E-05 d Force = 0.5280508E+00[ 0.532E+00, 0.524E+00] d Ewald = 0.5280489E+00 0.186E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001358 1 .order -0.001354 -0.001692 -0.001015 (g-gl).g = 0.107E-01 g.g = 0.874E-02 gl.gl = 0.725E-02 g(Force) = 0.874E-02 g(Stress)= 0.000E+00 ortho = 0.364E-04 gamma = 1.47655 trial = 0.19247 opt step = 0.48150 (harmonic = 0.48150) maximal distance =0.00748577 next E = -504.743384 (d E = -0.00212) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1028011E-02 (-0.9487489E-01) number of electron 319.9999987 magnetization augmentation part 24.2927212 magnetization free energy = -0.499430223475E+03 energy without entropy= -0.499430223475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1707354E-02 (-0.1942138E-02) number of electron 319.9999987 magnetization augmentation part 24.2942220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 0.9499 free energy = -0.499431930829E+03 energy without entropy= -0.499431930829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1180359E-03 (-0.3386307E-04) number of electron 319.9999987 magnetization augmentation part 24.2932597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4449 1.0445 1.8453 free energy = -0.499431812793E+03 energy without entropy= -0.499431812793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2668031E-04 (-0.2587763E-04) number of electron 319.9999987 magnetization augmentation part 24.2928599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 2.3126 0.9961 0.9961 free energy = -0.499431786113E+03 energy without entropy= -0.499431786113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1945693E-05 (-0.4523460E-05) number of electron 319.9999987 magnetization augmentation part 24.2928599 magnetization free energy = -0.499431788059E+03 energy without entropy= -0.499431788059E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6502 2 -41.6502 3 -44.6066 4 -44.6066 5-100.1035 6 -96.0275 7-100.1035 8 -96.0275 9 -79.8538 10 -75.6875 11 -79.8538 12 -75.6875 13 -80.2142 14 -75.2972 15 -80.2142 16 -75.2972 17 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289200 Edisp (eV): -5.31162 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 78532.18503 78939.66600-85453.88897 -392.61818 335.15156 323.61407 Hartree 83307.22540 83647.67515-77680.75476 -211.01323 174.07601 191.87880 E(xc) -1470.75790 -1470.08757 -1473.90824 -0.84581 0.81323 0.87912 Local ************************158766.98686 573.05663 -481.95462 -491.43755 n-local -842.97606 -835.56298 -856.89777 -3.19384 0.41381 1.12634 augment 207.17457 208.65131 220.10067 1.92866 -1.76186 -1.46184 Kinetic 6069.01225 6077.43407 6268.28564 32.54952 -26.28504 -25.78976 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68495 -6.37711 -5.78776 0.04486 -0.20114 0.04961 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0.583E-03 -.747E+01 0.546E+02 -.245E+03 0.821E+01 -.604E+02 0.251E+03 -.756E+00 0.588E+01 -.603E+01 0.195E-04 0.435E-05 0.471E-03 -.333E+02 0.233E+02 -.372E+01 0.396E+02 -.261E+02 -.322E+00 -.629E+01 0.278E+01 0.402E+01 -.509E-04 0.155E-03 0.862E-03 -.747E+01 0.546E+02 -.245E+03 0.821E+01 -.604E+02 0.251E+03 -.756E+00 0.588E+01 -.603E+01 0.195E-04 0.436E-05 0.471E-03 -.333E+02 0.233E+02 -.372E+01 0.396E+02 -.261E+02 -.322E+00 -.629E+01 0.278E+01 0.402E+01 -.509E-04 0.155E-03 0.862E-03 ----------------------------------------------------------------------------------------------- 0.107E+01 0.352E+02 0.152E+03 0.497E-13 -.426E-12 -.110E-11 -.106E+01 -.351E+02 -.152E+03 -.963E-02 -.246E-01 0.161E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.92990 9.79888 15.12484 0.000928 -0.001076 0.005007 3.32466 4.84859 15.12484 0.000928 -0.001076 0.005007 6.99462 9.11930 21.22884 -0.000477 0.008623 0.037611 3.38938 4.16901 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0.007714 5.73765 5.03849 20.46637 -0.005725 -0.031881 -0.005099 5.75177 3.25498 21.57084 -0.021013 0.010913 0.007714 1.01582 4.97269 20.57604 -0.000354 0.001417 -0.015405 1.02418 3.21399 21.52108 -0.002168 0.025752 0.029358 4.62106 0.02239 20.57604 -0.000354 0.001417 -0.015405 4.62941 8.16428 21.52108 -0.002168 0.025752 0.029358 1.99835 6.10833 19.99151 -0.017843 0.012172 -0.028503 1.86600 1.96643 21.73447 0.007168 -0.022150 -0.024623 5.60359 1.15803 19.99151 -0.017843 0.012172 -0.028503 5.47124 6.91672 21.73447 0.007168 -0.022150 -0.024623 2.78501 5.69255 23.41517 -0.004871 0.011976 0.013927 2.47754 3.15677 18.92058 -0.001438 -0.000990 -0.010373 6.39025 0.74225 23.41517 -0.004871 0.011976 0.013927 6.08277 8.10706 18.92058 -0.001438 -0.000990 -0.010373 -0.04086 9.36880 23.87460 -0.011783 0.009214 0.005726 0.48081 7.96977 18.90080 0.024066 0.006109 0.006915 3.56437 4.41851 23.87460 -0.011783 0.009214 0.005726 4.08605 3.01948 18.90080 0.024066 0.006109 0.006915 ----------------------------------------------------------------------------------- total drift: -0.002373 0.006403 0.000923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7434105387 eV energy without entropy= -504.7434105384 energy(sigma->0) = -504.74341054 d Force = 0.7797486E-03[ 0.346E-04, 0.152E-02] d Energy = 0.7838639E-03-0.412E-05 d Force = 0.8064782E+00[ 0.815E+00, 0.798E+00] d Ewald = 0.8064734E+00 0.485E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9377310E-03 (-0.3110571E-01) number of electron 319.9999986 magnetization augmentation part 24.2940528 magnetization free energy = -0.499432723844E+03 energy without entropy= -0.499432723844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5920397E-03 (-0.6511288E-03) number of electron 319.9999986 magnetization augmentation part 24.2937845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0430 1.0430 free energy = -0.499433315884E+03 energy without entropy= -0.499433315884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3631019E-04 (-0.9927242E-05) number of electron 319.9999986 magnetization augmentation part 24.2939678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 1.0540 1.9059 free energy = -0.499433279574E+03 energy without entropy= -0.499433279573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5723297E-05 (-0.7363218E-05) number of electron 319.9999986 magnetization augmentation part 24.2939678 magnetization free energy = -0.499433273850E+03 energy without entropy= -0.499433273850E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6493 2 -41.6493 3 -44.6054 4 -44.6054 5-100.0993 6 -96.0278 7-100.0993 8 -96.0278 9 -79.8558 10 -75.6846 11 -79.8558 12 -75.6846 13 -80.2064 14 -75.3055 15 -80.2064 16 -75.3055 17 -79.4484 18 -76.1554 19 -79.4484 20 -76.1554 21 -79.7711 22 -75.9347 23 -79.7711 24 -75.9347 25 -78.5590 26 -77.0867 27 -78.5590 28 -77.0867 29 -78.3368 30 -76.7073 31 -78.3368 32 -76.7073 33 -77.5163 34 -77.2451 35 -77.5163 36 -77.2451 37 -80.7834 38 -80.7319 39 -80.7834 40 -80.7319 41 -80.7238 42 -80.5569 43 -80.7238 44 -80.5569 45 -81.6361 46 -79.9149 47 -81.6361 48 -79.9149 49 -42.4913 50 -39.3674 51 -42.4913 52 -39.3674 53 -42.3566 54 -40.5373 55 -42.3566 56 -40.5373 57 -42.2749 58 -39.8631 59 -42.2749 60 -39.8631 61 -41.6602 62 -39.7941 63 -41.6602 64 -39.7941 65 -41.3394 66 -39.7271 67 -41.3394 68 -39.7271 69 -39.9694 70 -40.9614 71 -39.9694 72 -40.9614 73 -43.8154 74 -44.1579 75 -43.8154 76 -44.1579 77 -44.1508 78 -44.1384 79 -44.1508 80 -44.1384 81 -44.0700 82 -44.0493 83 -44.0700 84 -44.0493 85 -43.4494 86 -44.0841 87 -43.4494 88 -44.0841 89 -45.4955 90 -43.2743 91 -45.4955 92 -43.2743 93 -45.4570 94 -43.2868 95 -45.4570 96 -43.2868 E-fermi : -1.7166 XC(G=0): -4.2335 alpha+bet : -3.1374 Fermi energy: -1.7165781992 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5441 2.00000 2 -28.5263 2.00000 3 -26.3448 2.00000 4 -26.3347 2.00000 5 -25.7385 2.00000 6 -25.6440 2.00000 7 -25.5485 2.00000 8 -25.4623 2.00000 9 -25.4211 2.00000 10 -25.1949 2.00000 11 -25.0748 2.00000 12 -25.0223 2.00000 13 -24.6402 2.00000 14 -24.6348 2.00000 15 -24.4292 2.00000 16 -24.4069 2.00000 17 -24.3942 2.00000 18 -24.3804 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323.27977 Hartree 83308.87632 83649.71817-77682.64465 -211.68322 175.17896 191.69839 E(xc) -1470.77642 -1470.10128 -1473.92436 -0.84805 0.81982 0.88085 Local ************************158770.56905 575.15371 -485.09425 -490.87478 n-local -843.02759 -835.54505 -856.91552 -3.22118 0.41191 1.12029 augment 207.19377 208.65061 220.10920 1.92772 -1.77443 -1.47022 Kinetic 6069.30325 6077.31473 6268.34733 32.59752 -26.47898 -25.90227 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68359 -6.37929 -5.79154 0.04461 -0.19913 0.04914 ------------------------------------------------------------------------------------- Total 3.52575 1.62180 -3.12721 -0.16468 0.34557 -1.21884 in kB 3.04343 1.39995 -2.69942 -0.14215 0.29830 -1.05210 external pressure = 0.58 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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-.154E-05 -.255E-03 ----------------------------------------------------------------------------------------------- 0.974E+00 0.348E+02 0.152E+03 0.391E-12 -.114E-12 0.236E-11 -.936E+00 -.348E+02 -.152E+03 -.166E-01 0.270E-02 -.110E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93023 9.79886 15.12492 0.001767 -0.003937 0.007759 3.32500 4.84856 15.12492 0.001767 -0.003937 0.007759 6.99388 9.12005 21.22897 -0.001873 0.005690 0.036889 3.38864 4.16975 21.22897 -0.001873 0.005690 0.036889 3.25977 8.20986 19.01705 0.018281 -0.049132 -0.010356 3.79358 1.49198 12.62130 0.001363 -0.025132 0.005784 6.86501 3.25957 19.01705 0.018281 -0.049132 -0.010356 0.18834 6.44227 12.62130 0.001363 -0.025132 0.005784 0.89658 2.47333 18.77691 0.051425 0.001924 -0.005502 6.28614 7.35336 12.27791 0.010393 0.010737 0.007808 4.50181 7.42363 18.77691 0.051425 0.001924 -0.005502 2.68091 2.40307 12.27791 0.010393 0.010737 0.007808 3.37358 8.76595 20.48401 -0.028815 0.034046 -0.039393 3.90671 0.32014 11.78625 -0.003955 0.029862 0.014491 6.97882 3.81565 20.48401 -0.028815 0.034046 -0.039393 0.30147 5.27044 11.78625 -0.003955 0.029862 0.014491 3.10040 9.34728 18.13809 -0.008818 -0.031673 0.045870 3.54161 0.99072 14.09619 0.009472 0.013595 -0.020398 6.70564 4.39698 18.13809 -0.008818 -0.031673 0.045870 -0.06363 5.94101 14.09619 0.009472 0.013595 -0.020398 2.10420 7.28248 18.99469 -0.020526 0.052866 -0.013567 5.08116 2.28329 12.69259 -0.025716 -0.012998 -0.003362 5.70944 2.33218 18.99469 -0.020526 0.052866 -0.013567 1.47593 7.23359 12.69259 -0.025716 -0.012998 -0.003362 1.07386 0.59893 16.57330 0.003658 0.000910 0.008121 5.41546 8.77226 14.18282 0.004011 -0.008592 -0.013576 4.67910 5.54923 16.57330 0.003658 0.000910 0.008121 1.81022 3.82197 14.18282 0.004011 -0.008592 -0.013576 1.81730 5.24196 16.61239 -0.002109 -0.013855 0.017071 4.87307 4.57132 13.92163 0.014216 0.007421 -0.010099 5.42254 0.29167 16.61239 -0.002109 -0.013855 0.017071 1.26783 9.52161 13.92163 0.014216 0.007421 -0.010099 0.50886 7.69412 15.88098 -0.000101 0.004721 0.004061 6.71400 1.89613 14.60116 0.002149 -0.011488 0.009083 4.11410 2.74383 15.88098 -0.000101 0.004721 0.004061 3.10877 6.84642 14.60116 0.002149 -0.011488 0.009083 1.29614 0.59198 20.65763 -0.017693 0.004838 -0.022788 1.30492 7.87752 22.00130 -0.006757 0.011450 -0.001116 4.90137 5.54228 20.65763 -0.017693 0.004838 -0.022788 4.91015 2.92723 22.00130 -0.006757 0.011450 -0.001116 1.83105 5.50592 20.80033 -0.010977 0.005234 -0.011266 1.85974 2.92431 21.97840 0.009364 -0.002170 0.029021 5.43628 0.55563 20.80033 -0.010977 0.005234 -0.011266 5.46497 7.87461 21.97840 0.009364 -0.002170 0.029021 3.50137 5.08440 23.16805 -0.009025 0.006498 -0.013050 3.31369 3.36890 19.40319 -0.022501 -0.009042 -0.023363 7.10661 0.13410 23.16805 -0.009025 0.006498 -0.013050 6.91893 8.31919 19.40319 -0.022501 -0.009042 -0.023363 0.89097 1.35031 17.16410 0.013692 -0.000093 0.014287 5.74684 8.23341 13.34970 -0.010591 0.020865 0.010190 4.49621 6.30060 17.16410 0.013692 -0.000093 0.014287 2.14160 3.28312 13.34970 -0.010591 0.020865 0.010190 1.79532 0.08886 16.98779 0.010618 -0.001197 -0.005289 4.71938 9.40806 13.87701 0.012915 0.004272 0.007932 5.40056 5.03916 16.98779 0.010618 -0.001197 -0.005289 1.11414 4.45777 13.87701 0.012915 0.004272 0.007932 1.06787 4.66079 16.38905 0.015740 -0.014949 -0.034836 5.71550 5.11499 13.93843 0.014150 -0.006876 -0.007295 4.67311 9.61109 16.38905 0.015740 -0.014949 -0.034836 2.11026 0.16470 13.93843 0.014150 -0.006876 -0.007295 1.43521 6.15185 16.49684 0.008314 -0.018744 -0.006696 4.95821 3.82597 13.25545 0.012703 -0.003232 0.002937 5.04045 1.20156 16.49684 0.008314 -0.018744 -0.006696 1.35298 8.77627 13.25545 0.012703 -0.003232 0.002937 1.36341 7.93841 15.45342 0.007101 0.001184 0.008192 6.10388 2.00807 13.77005 -0.005420 -0.000739 0.005127 4.96864 2.98811 15.45342 0.007101 0.001184 0.008192 2.49865 6.95836 13.77005 -0.005420 -0.000739 0.005127 0.14968 7.02027 15.16655 -0.009695 0.000724 0.005833 0.33909 2.37008 14.39168 0.002035 0.005509 0.002985 3.75492 2.06998 15.16655 -0.009695 0.000724 0.005833 3.94432 7.32037 14.39168 0.002035 0.005509 0.002985 1.13738 1.18622 19.86268 -0.003886 -0.010101 0.004492 1.29030 6.93708 21.67462 -0.014228 0.010504 0.000919 4.74261 6.13651 19.86268 -0.003886 -0.010101 0.004492 4.89554 1.98678 21.67462 -0.014228 0.010504 0.000919 2.13199 0.08622 20.46658 0.002402 -0.034484 -0.007693 2.14517 8.20593 21.57331 -0.019254 0.008958 0.004448 5.73723 5.03651 20.46658 0.002402 -0.034484 -0.007693 5.75040 3.25564 21.57331 -0.019254 0.008958 0.004448 1.01560 4.97388 20.57568 -0.021609 -0.013255 -0.018783 1.02401 3.21230 21.51985 0.008570 0.026089 0.035734 4.62084 0.02359 20.57568 -0.021609 -0.013255 -0.018783 4.62925 8.16260 21.51985 0.008570 0.026089 0.035734 1.99794 6.10943 19.99078 -0.021690 0.000971 -0.010769 1.86713 1.96567 21.73466 0.007504 -0.021296 -0.024603 5.60317 1.15913 19.99078 -0.021690 0.000971 -0.010769 5.47236 6.91597 21.73466 0.007504 -0.021296 -0.024603 2.78541 5.69424 23.41577 -0.004147 0.011337 0.012727 2.47853 3.15707 18.91988 0.007379 0.001759 -0.004887 6.39064 0.74395 23.41577 -0.004147 0.011337 0.012727 6.08376 8.10736 18.91988 0.007379 0.001759 -0.004887 -0.04201 9.36957 23.87513 -0.011492 0.008073 0.005526 0.48189 7.97048 18.90143 0.031654 0.002946 0.001399 3.56323 4.41927 23.87513 -0.011492 0.008073 0.005526 4.08713 3.02018 18.90143 0.031654 0.002946 0.001399 ----------------------------------------------------------------------------------- total drift: 0.021482 -0.009701 -0.010011 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7447884081 eV energy without entropy= -504.7447884079 energy(sigma->0) = -504.74478841 d Force = 0.1320467E-02[ 0.966E-03, 0.167E-02] d Energy = 0.1377869E-02-0.574E-04 d Force =-0.1556392E+01[-0.155E+01,-0.156E+01] d Ewald =-0.1556394E+01 0.156E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001378 1 .order -0.001320 -0.001674 -0.000966 (g-gl).g = 0.534E-02 g.g = 0.662E-02 gl.gl = 0.874E-02 g(Force) = 0.662E-02 g(Stress)= 0.000E+00 ortho = 0.120E-03 gamma = 0.61185 trial = 0.25028 opt step = 0.43535 (harmonic = 0.59196) maximal distance =0.00430316 next E = -504.745169 (d E = -0.00176) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4129929E-03 (-0.1706857E-01) number of electron 319.9999985 magnetization augmentation part 24.2947861 magnetization free energy = -0.499433692567E+03 energy without entropy= -0.499433692566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3226384E-03 (-0.3572193E-03) number of electron 319.9999985 magnetization augmentation part 24.2945208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 1.0563 free energy = -0.499434015205E+03 energy without entropy= -0.499434015205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2062513E-04 (-0.5670709E-05) number of electron 319.9999985 magnetization augmentation part 24.2946640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 1.0397 1.9389 free energy = -0.499433994580E+03 energy without entropy= -0.499433994580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2889603E-05 (-0.4381426E-05) number of electron 319.9999985 magnetization augmentation part 24.2946640 magnetization free energy = -0.499433991690E+03 energy without entropy= -0.499433991690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6491 2 -41.6491 3 -44.6035 4 -44.6035 5-100.0961 6 -96.0293 7-100.0961 8 -96.0293 9 -79.8569 10 -75.6845 11 -79.8569 12 -75.6845 13 -80.1986 14 -75.3117 15 -80.1986 16 -75.3117 17 -79.4463 18 -76.1574 19 -79.4463 20 -76.1574 21 -79.7678 22 -75.9330 23 -79.7678 24 -75.9330 25 -78.5583 26 -77.0869 27 -78.5583 28 -77.0869 29 -78.3375 30 -76.7086 31 -78.3375 32 -76.7086 33 -77.5147 34 -77.2465 35 -77.5147 36 -77.2465 37 -80.7803 38 -80.7303 39 -80.7803 40 -80.7303 41 -80.7234 42 -80.5543 43 -80.7234 44 -80.5543 45 -81.6350 46 -79.9122 47 -81.6350 48 -79.9122 49 -42.4965 50 -39.3681 51 -42.4965 52 -39.3681 53 -42.3575 54 -40.5419 55 -42.3575 56 -40.5419 57 -42.2744 58 -39.8646 59 -42.2744 60 -39.8646 61 -41.6629 62 -39.7971 63 -41.6629 64 -39.7971 65 -41.3389 66 -39.7277 67 -41.3389 68 -39.7277 69 -39.9652 70 -40.9659 71 -39.9652 72 -40.9659 73 -43.8115 74 -44.1513 75 -43.8115 76 -44.1513 77 -44.1464 78 -44.1388 79 -44.1464 80 -44.1388 81 -44.0729 82 -44.0421 83 -44.0729 84 -44.0421 85 -43.4424 86 -44.0820 87 -43.4424 88 -44.0820 89 -45.4941 90 -43.2711 91 -45.4941 92 -43.2711 93 -45.4561 94 -43.2850 95 -45.4561 96 -43.2850 E-fermi : -1.7177 XC(G=0): -4.2367 alpha+bet : -3.1374 Fermi energy: -1.7176994808 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5434 2.00000 2 -28.5257 2.00000 3 -26.3435 2.00000 4 -26.3335 2.00000 5 -25.7358 2.00000 6 -25.6415 2.00000 7 -25.5452 2.00000 8 -25.4589 2.00000 9 -25.4171 2.00000 10 -25.1918 2.00000 11 -25.0716 2.00000 12 -25.0192 2.00000 13 -24.6388 2.00000 14 -24.6335 2.00000 15 -24.4317 2.00000 16 -24.4094 2.00000 17 -24.3961 2.00000 18 -24.3821 2.00000 19 -24.3451 2.00000 20 -24.3307 2.00000 21 -24.1615 2.00000 22 -24.0551 2.00000 23 -23.3181 2.00000 24 -23.2970 2.00000 25 -23.0692 2.00000 26 -23.0690 2.00000 27 -22.1300 2.00000 28 -22.1285 2.00000 29 -21.8110 2.00000 30 -21.8020 2.00000 31 -21.6168 2.00000 32 -21.5365 2.00000 33 -21.3489 2.00000 34 -21.2348 2.00000 35 -20.3752 2.00000 36 -20.3155 2.00000 37 -20.2761 2.00000 38 -20.2457 2.00000 39 -20.0985 2.00000 40 -20.0241 2.00000 41 -14.8580 2.00000 42 -14.4616 2.00000 43 -14.1994 2.00000 44 -14.1757 2.00000 45 -13.8751 2.00000 46 -13.7395 2.00000 47 -13.4879 2.00000 48 -13.1323 2.00000 49 -12.9677 2.00000 50 -12.8659 2.00000 51 -12.8551 2.00000 52 -12.8339 2.00000 53 -12.5986 2.00000 54 -12.5773 2.00000 55 -12.0789 2.00000 56 -11.8515 2.00000 57 -11.7731 2.00000 58 -11.6453 2.00000 59 -11.5857 2.00000 60 -11.3323 2.00000 61 -11.2938 2.00000 62 -11.2358 2.00000 63 -10.9927 2.00000 64 -10.8192 2.00000 65 -10.7683 2.00000 66 -10.7457 2.00000 67 -10.6856 2.00000 68 -10.6509 2.00000 69 -10.6087 2.00000 70 -10.4988 2.00000 71 -10.4197 2.00000 72 -10.2526 2.00000 73 -10.1571 2.00000 74 -10.0520 2.00000 75 -10.0367 2.00000 76 -10.0249 2.00000 77 -9.9687 2.00000 78 -9.7755 2.00000 79 -9.7701 2.00000 80 -9.7658 2.00000 81 -9.7407 2.00000 82 -9.6265 2.00000 83 -9.6177 2.00000 84 -9.4950 2.00000 85 -9.1733 2.00000 86 -8.8927 2.00000 87 -8.7234 2.00000 88 -8.7126 2.00000 89 -8.5061 2.00000 90 -8.5057 2.00000 91 -8.4878 2.00000 92 -8.3610 2.00000 93 -8.3581 2.00000 94 -8.3427 2.00000 95 -8.2181 2.00000 96 -8.1392 2.00000 97 -8.0940 2.00000 98 -8.0534 2.00000 99 -7.9824 2.00000 100 -7.9792 2.00000 101 -7.9141 2.00000 102 -7.9071 2.00000 103 -7.8958 2.00000 104 -7.8642 2.00000 105 -7.8203 2.00000 106 -7.7971 2.00000 107 -7.7661 2.00000 108 -7.7357 2.00000 109 -7.7336 2.00000 110 -7.5191 2.00000 111 -7.5012 2.00000 112 -7.4566 2.00000 113 -7.4428 2.00000 114 -7.3024 2.00000 115 -7.1212 2.00000 116 -6.9299 2.00000 117 -6.8162 2.00000 118 -6.7678 2.00000 119 -6.7624 2.00000 120 -6.7242 2.00000 121 -6.7168 2.00000 122 -6.6999 2.00000 123 -6.4717 2.00000 124 -6.4651 2.00000 125 -6.3458 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-0.026478 0.028515 -0.039839 3.90638 0.32052 11.78632 -0.002285 0.003565 -0.004340 6.97841 3.81584 20.48358 -0.026478 0.028515 -0.039839 0.30115 5.27081 11.78632 -0.002285 0.003565 -0.004340 3.10124 9.34785 18.13819 -0.009042 -0.019478 0.030201 3.54140 0.99058 14.09612 0.009559 0.013289 -0.016508 6.70648 4.39756 18.13819 -0.009042 -0.019478 0.030201 -0.06384 5.94088 14.09612 0.009559 0.013289 -0.016508 2.10419 7.28319 18.99321 -0.017024 0.046241 -0.012064 5.08094 2.28340 12.69267 -0.032056 -0.021505 -0.003828 5.70942 2.33290 18.99321 -0.017024 0.046241 -0.012064 1.47570 7.23369 12.69267 -0.032056 -0.021505 -0.003828 1.07385 0.59851 16.57455 -0.000176 -0.012279 -0.010734 5.41553 8.77228 14.18251 0.011126 -0.010545 -0.003577 4.67908 5.54881 16.57455 -0.000176 -0.012279 -0.010734 1.81030 3.82199 14.18251 0.011126 -0.010545 -0.003577 1.81748 5.24129 16.61214 -0.001659 -0.018323 0.015898 4.87338 4.57068 13.92202 0.013426 0.016702 -0.003346 5.42272 0.29100 16.61214 -0.001659 -0.018323 0.015898 1.26815 9.52097 13.92202 0.013426 0.016702 -0.003346 0.50889 7.69483 15.88114 -0.009349 -0.008517 -0.006866 6.71422 1.89573 14.60109 -0.007313 -0.017600 0.010430 4.11413 2.74454 15.88114 -0.009349 -0.008517 -0.006866 3.10899 6.84603 14.60109 -0.007313 -0.017600 0.010430 1.29630 0.59122 20.65778 -0.026587 0.017946 -0.032123 1.30368 7.87749 22.00199 -0.006095 0.001917 -0.003752 4.90154 5.54151 20.65778 -0.026587 0.017946 -0.032123 4.90891 2.92719 22.00199 -0.006095 0.001917 -0.003752 1.83030 5.50666 20.80045 0.007931 0.027281 -0.026066 1.85990 2.92384 21.97815 -0.002144 0.000845 0.022103 5.43553 0.55637 20.80045 0.007931 0.027281 -0.026066 5.46513 7.87414 21.97815 -0.002144 0.000845 0.022103 3.50070 5.08463 23.16813 -0.010671 0.008675 -0.011918 3.31425 3.36913 19.40324 -0.036479 -0.007029 -0.022361 7.10594 0.13433 23.16813 -0.010671 0.008675 -0.011918 6.91949 8.31943 19.40324 -0.036479 -0.007029 -0.022361 0.89162 1.34997 17.16472 0.010926 0.015149 0.026899 5.74706 8.23328 13.34971 -0.009804 0.018455 0.005663 4.49686 6.30027 17.16472 0.010926 0.015149 0.026899 2.14182 3.28298 13.34971 -0.009804 0.018455 0.005663 1.79548 0.08840 16.98832 0.016199 -0.003639 -0.001183 4.71991 9.40813 13.87673 0.005009 0.009477 0.004198 5.40071 5.03869 16.98832 0.016199 -0.003639 -0.001183 1.11467 4.45784 13.87673 0.005009 0.009477 0.004198 1.06813 4.66056 16.38724 0.016267 -0.014069 -0.034049 5.71554 5.11475 13.93850 0.014926 -0.007302 -0.007219 4.67336 9.61086 16.38724 0.016267 -0.014069 -0.034049 2.11030 0.16446 13.93850 0.014926 -0.007302 -0.007219 1.43591 6.15127 16.49701 0.006291 -0.014000 -0.006702 4.95823 3.82574 13.25569 0.013630 -0.011107 -0.003165 5.04115 1.20098 16.49701 0.006291 -0.014000 -0.006702 1.35300 8.77603 13.25569 0.013630 -0.011107 -0.003165 1.36313 7.93897 15.45306 0.010393 0.001994 0.007757 6.10400 2.00750 13.77002 -0.006198 0.000801 0.004819 4.96837 2.98868 15.45306 0.010393 0.001994 0.007757 2.49876 6.95780 13.77002 -0.006198 0.000801 0.004819 0.14946 7.02045 15.16659 -0.004552 0.009451 0.015525 0.33900 2.36967 14.39164 0.011902 0.011366 -0.000011 3.75470 2.07016 15.16659 -0.004552 0.009451 0.015525 3.94424 7.31997 14.39164 0.011902 0.011366 -0.000011 1.13771 1.18573 19.86265 -0.001144 -0.018390 0.015092 1.28958 6.93702 21.67432 -0.013741 0.020973 0.004542 4.74294 6.13603 19.86265 -0.001144 -0.018390 0.015092 4.89482 1.98672 21.67432 -0.013741 0.020973 0.004542 2.13169 0.08476 20.46674 0.008639 -0.036729 -0.009656 2.14415 8.20642 21.57514 -0.017808 0.007533 0.001953 5.73692 5.03505 20.46674 0.008639 -0.036729 -0.009656 5.74939 3.25612 21.57514 -0.017808 0.007533 0.001953 1.01544 4.97477 20.57542 -0.037244 -0.024060 -0.021354 1.02389 3.21105 21.51894 0.016684 0.026124 0.040291 4.62067 0.02447 20.57542 -0.037244 -0.024060 -0.021354 4.62912 8.16135 21.51894 0.016684 0.026124 0.040291 1.99763 6.11024 19.99024 -0.024460 -0.007491 0.002402 1.86796 1.96511 21.73480 0.008109 -0.020696 -0.024650 5.60286 1.15994 19.99024 -0.024460 -0.007491 0.002402 5.47320 6.91541 21.73480 0.008109 -0.020696 -0.024650 2.78570 5.69549 23.41621 -0.003408 0.010731 0.011693 2.47926 3.15729 18.91936 0.014168 0.003649 -0.000912 6.39093 0.74520 23.41621 -0.003408 0.010731 0.011693 6.08450 8.10758 18.91936 0.014168 0.003649 -0.000912 -0.04285 9.37013 23.87553 -0.011258 0.007081 0.005301 0.48269 7.97100 18.90190 0.037632 0.000497 -0.002756 3.56238 4.41984 23.87553 -0.011258 0.007081 0.005301 4.08792 3.02071 18.90190 0.037632 0.000497 -0.002756 ----------------------------------------------------------------------------------- total drift: 0.018116 -0.007836 -0.008172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7454217283 eV energy without entropy= -504.7454217282 energy(sigma->0) = -504.74542173 d Force = 0.5613150E-03[ 0.408E-03, 0.715E-03] d Energy = 0.6333202E-03-0.720E-04 d Force =-0.1148948E+01[-0.115E+01,-0.115E+01] d Ewald =-0.1148948E+01 0.558E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7231228E-03 (-0.6812541E-01) number of electron 319.9999983 magnetization augmentation part 24.2962404 magnetization free energy = -0.499433271457E+03 energy without entropy= -0.499433271457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1281280E-02 (-0.1420264E-02) number of electron 319.9999983 magnetization augmentation part 24.2958042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 1.0513 free energy = -0.499434552737E+03 energy without entropy= -0.499434552737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8548574E-04 (-0.2233371E-04) number of electron 319.9999983 magnetization augmentation part 24.2960392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 1.0478 1.9257 free energy = -0.499434467252E+03 energy without entropy= -0.499434467251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1437739E-04 (-0.1709416E-04) number of electron 319.9999983 magnetization augmentation part 24.2961827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4462 2.2610 1.0389 1.0389 free energy = -0.499434452874E+03 energy without entropy= -0.499434452874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3595342E-06 (-0.2935594E-05) number of electron 319.9999983 magnetization augmentation part 24.2961827 magnetization free energy = -0.499434453234E+03 energy without entropy= -0.499434453234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6488 2 -41.6488 3 -44.6000 4 -44.6000 5-100.0899 6 -96.0324 7-100.0899 8 -96.0324 9 -79.8594 10 -75.6852 11 -79.8594 12 -75.6852 13 -80.1827 14 -75.3234 15 -80.1827 16 -75.3234 17 -79.4430 18 -76.1614 19 -79.4430 20 -76.1614 21 -79.7616 22 -75.9287 23 -79.7616 24 -75.9287 25 -78.5574 26 -77.0873 27 -78.5574 28 -77.0873 29 -78.3393 30 -76.7114 31 -78.3393 32 -76.7114 33 -77.5114 34 -77.2496 35 -77.5114 36 -77.2496 37 -80.7745 38 -80.7277 39 -80.7745 40 -80.7277 41 -80.7229 42 -80.5490 43 -80.7229 44 -80.5490 45 -81.6328 46 -79.9073 47 -81.6328 48 -79.9073 49 -42.5076 50 -39.3694 51 -42.5076 52 -39.3694 53 -42.3597 54 -40.5510 55 -42.3597 56 -40.5510 57 -42.2739 58 -39.8676 59 -42.2738 60 -39.8676 61 -41.6690 62 -39.8028 63 -41.6690 64 -39.8028 65 -41.3380 66 -39.7289 67 -41.3380 68 -39.7289 69 -39.9571 70 -40.9750 71 -39.9571 72 -40.9750 73 -43.8043 74 -44.1383 75 -43.8043 76 -44.1383 77 -44.1379 78 -44.1399 79 -44.1379 80 -44.1399 81 -44.0790 82 -44.0282 83 -44.0790 84 -44.0282 85 -43.4290 86 -44.0781 87 -43.4290 88 -44.0781 89 -45.4910 90 -43.2653 91 -45.4910 92 -43.2653 93 -45.4543 94 -43.2817 95 -45.4543 96 -43.2817 E-fermi : -1.7200 XC(G=0): -4.2403 alpha+bet : -3.1374 Fermi energy: -1.7200400338 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5423 2.00000 2 -28.5248 2.00000 3 -26.3410 2.00000 4 -26.3310 2.00000 5 -25.7307 2.00000 6 -25.6367 2.00000 7 -25.5389 2.00000 8 -25.4525 2.00000 9 -25.4094 2.00000 10 -25.1860 2.00000 11 -25.0654 2.00000 12 -25.0134 2.00000 13 -24.6366 2.00000 14 -24.6316 2.00000 15 -24.4368 2.00000 16 -24.4145 2.00000 17 -24.4003 2.00000 18 -24.3859 2.00000 19 -24.3409 2.00000 20 -24.3268 2.00000 21 -24.1486 2.00000 22 -24.0428 2.00000 23 -23.3218 2.00000 24 -23.3009 2.00000 25 -23.0717 2.00000 26 -23.0714 2.00000 27 -22.1267 2.00000 28 -22.1246 2.00000 29 -21.8150 2.00000 30 -21.8062 2.00000 31 -21.6210 2.00000 32 -21.5404 2.00000 33 -21.3530 2.00000 34 -21.2394 2.00000 35 -20.3844 2.00000 36 -20.3293 2.00000 37 -20.2713 2.00000 38 -20.2419 2.00000 39 -20.1073 2.00000 40 -20.0276 2.00000 41 -14.8474 2.00000 42 -14.4513 2.00000 43 -14.1968 2.00000 44 -14.1729 2.00000 45 -13.8675 2.00000 46 -13.7323 2.00000 47 -13.4809 2.00000 48 -13.1248 2.00000 49 -12.9615 2.00000 50 -12.8624 2.00000 51 -12.8504 2.00000 52 -12.8278 2.00000 53 -12.5927 2.00000 54 -12.5707 2.00000 55 -12.0739 2.00000 56 -11.8457 2.00000 57 -11.7701 2.00000 58 -11.6458 2.00000 59 -11.5865 2.00000 60 -11.3297 2.00000 61 -11.2925 2.00000 62 -11.2322 2.00000 63 -10.9934 2.00000 64 -10.8205 2.00000 65 -10.7705 2.00000 66 -10.7449 2.00000 67 -10.6853 2.00000 68 -10.6522 2.00000 69 -10.6063 2.00000 70 -10.4937 2.00000 71 -10.4160 2.00000 72 -10.2484 2.00000 73 -10.1539 2.00000 74 -10.0516 2.00000 75 -10.0347 2.00000 76 -10.0221 2.00000 77 -9.9672 2.00000 78 -9.7737 2.00000 79 -9.7710 2.00000 80 -9.7625 2.00000 81 -9.7467 2.00000 82 -9.6281 2.00000 83 -9.6136 2.00000 84 -9.4967 2.00000 85 -9.1757 2.00000 86 -8.8906 2.00000 87 -8.7250 2.00000 88 -8.7080 2.00000 89 -8.5030 2.00000 90 -8.5024 2.00000 91 -8.4838 2.00000 92 -8.3577 2.00000 93 -8.3532 2.00000 94 -8.3372 2.00000 95 -8.2149 2.00000 96 -8.1396 2.00000 97 -8.0926 2.00000 98 -8.0546 2.00000 99 -7.9809 2.00000 100 -7.9764 2.00000 101 -7.9119 2.00000 102 -7.9030 2.00000 103 -7.8927 2.00000 104 -7.8627 2.00000 105 -7.8176 2.00000 106 -7.7983 2.00000 107 -7.7614 2.00000 108 -7.7316 2.00000 109 -7.7303 2.00000 110 -7.5145 2.00000 111 -7.4981 2.00000 112 -7.4563 2.00000 113 -7.4382 2.00000 114 -7.3021 2.00000 115 -7.1227 2.00000 116 -6.9305 2.00000 117 -6.8177 2.00000 118 -6.7685 2.00000 119 -6.7653 2.00000 120 -6.7210 2.00000 121 -6.7170 2.00000 122 -6.6955 2.00000 123 -6.4719 2.00000 124 -6.4679 2.00000 125 -6.3431 2.00000 126 -6.3306 2.00000 127 -6.2474 2.00000 128 -6.2437 2.00000 129 -6.1958 2.00000 130 -6.0490 2.00000 131 -6.0402 2.00000 132 -5.9905 2.00000 133 -5.3926 2.00000 134 -5.2938 2.00000 135 -5.2854 2.00000 136 -5.1961 2.00000 137 -4.9777 2.00000 138 -4.9095 2.00000 139 -4.8130 2.00000 140 -4.7524 2.00000 141 -4.4874 2.00000 142 -4.4778 2.00000 143 -4.4140 2.00000 144 -4.2683 2.00000 145 -4.2635 2.00000 146 -4.1382 2.00000 147 -3.9293 2.00000 148 -3.8986 2.00000 149 -3.8254 2.00000 150 -3.7990 2.00000 151 -3.7067 2.00000 152 -3.6866 2.00000 153 -3.6115 2.00000 154 -3.4537 2.00000 155 -2.4490 2.00000 156 -2.3866 2.00000 157 -2.2525 2.00000 158 -2.1484 2.00000 159 -1.9602 2.00000 160 -1.9387 2.00000 161 -1.5041 0.00000 162 -0.2792 0.00000 163 -0.0076 0.00000 164 0.3558 0.00000 165 1.0512 0.00000 166 1.2522 0.00000 167 1.4939 0.00000 168 1.8312 0.00000 169 1.9535 0.00000 170 1.9804 0.00000 171 2.0036 0.00000 172 2.2193 0.00000 173 2.4546 0.00000 174 2.5092 0.00000 175 2.6875 0.00000 176 2.7628 0.00000 177 2.8468 0.00000 178 2.9496 0.00000 179 2.9554 0.00000 180 2.9742 0.00000 181 3.0269 0.00000 182 3.1672 0.00000 183 3.1729 0.00000 184 3.2778 0.00000 185 3.3730 0.00000 186 3.5069 0.00000 187 3.5701 0.00000 188 3.7220 0.00000 189 3.7548 0.00000 190 3.7840 0.00000 191 3.7966 0.00000 192 3.9384 0.00000 193 4.1263 0.00000 194 4.1336 0.00000 195 4.1411 0.00000 196 4.2324 0.00000 197 4.3140 0.00000 198 4.4541 0.00000 199 4.5151 0.00000 200 4.6058 0.00000 201 4.7149 0.00000 202 4.9065 0.00000 203 4.9767 0.00000 204 5.0386 0.00000 205 5.1816 0.00000 206 5.2422 0.00000 207 5.2801 0.00000 208 5.2833 0.00000 209 5.3312 0.00000 210 5.3426 0.00000 211 5.4497 0.00000 212 5.5182 0.00000 213 5.5255 0.00000 214 5.5722 0.00000 215 5.6314 0.00000 216 5.6490 0.00000 217 5.7692 0.00000 218 5.7712 0.00000 219 5.7803 0.00000 220 5.8725 0.00000 221 5.8891 0.00000 222 5.9584 0.00000 223 5.9844 0.00000 224 6.0869 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5358 2.00000 2 -28.5270 2.00000 3 -26.3380 2.00000 4 -26.3330 2.00000 5 -25.7121 2.00000 6 -25.6669 2.00000 7 -25.5146 2.00000 8 -25.4727 2.00000 9 -25.3653 2.00000 10 -25.2546 2.00000 11 -25.0561 2.00000 12 -25.0312 2.00000 13 -24.6908 2.00000 14 -24.6805 2.00000 15 -24.4558 2.00000 16 -24.4426 2.00000 17 -24.4303 2.00000 18 -24.4191 2.00000 19 -24.2206 2.00000 20 -24.1884 2.00000 21 -24.1279 2.00000 22 -24.0491 2.00000 23 -23.3173 2.00000 24 -23.3067 2.00000 25 -23.0721 2.00000 26 -23.0720 2.00000 27 -22.1226 2.00000 28 -22.1211 2.00000 29 -21.8456 2.00000 30 -21.8449 2.00000 31 -21.5767 2.00000 32 -21.5358 2.00000 33 -21.3138 2.00000 34 -21.2608 2.00000 35 -20.3645 2.00000 36 -20.3341 2.00000 37 -20.2802 2.00000 38 -20.2677 2.00000 39 -20.0803 2.00000 40 -20.0412 2.00000 41 -14.8237 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-.401E+01 0.397E+02 -.260E+02 -.459E-01 -.631E+01 0.277E+01 0.402E+01 0.617E-04 0.966E-04 -.358E-03 ----------------------------------------------------------------------------------------------- 0.741E+00 0.339E+02 0.153E+03 -.369E-12 -.249E-12 -.111E-11 -.739E+00 -.339E+02 -.152E+03 -.287E-02 0.229E-02 -.112E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93096 9.79880 15.12510 0.004531 -0.010965 0.014161 3.32573 4.84851 15.12510 0.004531 -0.010965 0.014161 6.99224 9.12171 21.22926 -0.003747 -0.001685 0.035558 3.38700 4.17141 21.22926 -0.003747 -0.001685 0.035558 3.26123 8.21066 19.01468 -0.042350 -0.033380 0.073334 3.79264 1.49098 12.62123 0.007517 0.107065 0.058140 6.86646 3.26036 19.01468 -0.042350 -0.033380 0.073334 0.18741 6.44128 12.62123 0.007517 0.107065 0.058140 0.89704 2.47491 18.77716 0.099609 -0.036283 -0.019347 6.28521 7.35369 12.27864 0.023595 -0.011178 0.006289 4.50228 7.42520 18.77716 0.099609 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1.86963 1.96400 21.73509 0.009409 -0.019442 -0.024701 5.60224 1.16157 19.98915 -0.029892 -0.024369 0.028688 5.47486 6.91429 21.73509 0.009409 -0.019442 -0.024701 2.78628 5.69800 23.41710 -0.001670 0.009204 0.009499 2.48073 3.15773 18.91833 0.027880 0.007371 0.007076 6.39152 0.74770 23.41710 -0.001670 0.009204 0.009499 6.08597 8.10802 18.91833 0.027880 0.007371 0.007076 -0.04455 9.37126 23.87632 -0.010612 0.005047 0.004782 0.48428 7.97205 18.90284 0.049820 -0.004504 -0.011169 3.56069 4.42097 23.87632 -0.010612 0.005047 0.004782 4.08952 3.02175 18.90284 0.049820 -0.004504 -0.011169 ----------------------------------------------------------------------------------- total drift: -0.000798 0.000930 -0.001815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7457022418 eV energy without entropy= -504.7457022417 energy(sigma->0) = -504.74570224 d Force = 0.2229667E-03[-0.370E-03, 0.816E-03] d Energy = 0.2805135E-03-0.575E-04 d Force =-0.2292949E+01[-0.229E+01,-0.230E+01] d Ewald =-0.2292952E+01 0.343E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7171018E-03 (-0.1548336E-01) number of electron 319.9999982 magnetization augmentation part 24.2961502 magnetization free energy = -0.499435169976E+03 energy without entropy= -0.499435169976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2839431E-03 (-0.3053437E-03) number of electron 319.9999982 magnetization augmentation part 24.2959742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 0.9675 free energy = -0.499435453919E+03 energy without entropy= -0.499435453919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1539890E-04 (-0.4070704E-05) number of electron 319.9999982 magnetization augmentation part 24.2961106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 0.9894 2.0919 free energy = -0.499435438520E+03 energy without entropy= -0.499435438520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1683788E-05 (-0.4223850E-05) number of electron 319.9999982 magnetization augmentation part 24.2961106 magnetization free energy = -0.499435436836E+03 energy without entropy= -0.499435436836E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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-0.001255 -0.007552 3.55984 4.42153 23.87672 -0.010512 0.006371 0.002072 4.09050 3.02223 18.90324 0.041580 -0.001255 -0.007552 ----------------------------------------------------------------------------------- total drift: 0.019636 -0.000537 0.005213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7465244523 eV energy without entropy= -504.7465244522 energy(sigma->0) = -504.74652445 d Force = 0.7895529E-03[ 0.685E-03, 0.895E-03] d Energy = 0.8222104E-03-0.327E-04 d Force =-0.1904443E+01[-0.190E+01,-0.191E+01] d Ewald =-0.1904443E+01 0.213E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000822 1 .order -0.000790 -0.000895 -0.000685 (g-gl).g = 0.130E-01 g.g = 0.119E-01 gl.gl = 0.662E-02 g(Force) = 0.119E-01 g(Stress)= 0.000E+00 ortho =-0.100E-02 gamma = 1.96576 trial = 0.08978 opt step = 0.35911 (harmonic = 0.38259) maximal distance =0.00692616 next E = -504.747608 (d E = -0.00191) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2662287E-03 (-0.1395425E+00) number of electron 319.9999981 magnetization augmentation part 24.2964569 magnetization free energy = -0.499435172291E+03 energy without entropy= -0.499435172291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2523739E-02 (-0.2742351E-02) number of electron 319.9999981 magnetization augmentation part 24.2960642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 0.9623 free energy = -0.499437696031E+03 energy without entropy= -0.499437696031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1541691E-03 (-0.3766557E-04) number of electron 319.9999981 magnetization augmentation part 24.2963253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 0.9908 2.0751 free energy = -0.499437541862E+03 energy without entropy= -0.499437541862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2986187E-04 (-0.4006268E-04) number of electron 319.9999981 magnetization augmentation part 24.2965517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 2.1973 0.9968 0.9968 free energy = -0.499437512000E+03 energy without entropy= -0.499437512000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2123019E-05 (-0.8496933E-05) number of electron 319.9999981 magnetization augmentation part 24.2965517 magnetization free energy = -0.499437509877E+03 energy without entropy= -0.499437509877E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6025 4 -44.6025 5-100.0796 6 -96.0280 7-100.0796 8 -96.0280 9 -79.8503 10 -75.6836 11 -79.8503 12 -75.6836 13 -80.1766 14 -75.3095 15 -80.1766 16 -75.3095 17 -79.4218 18 -76.1615 19 -79.4218 20 -76.1615 21 -79.7615 22 -75.9298 23 -79.7615 24 -75.9298 25 -78.5474 26 -77.0840 27 -78.5474 28 -77.0840 29 -78.3374 30 -76.7110 31 -78.3374 32 -76.7110 33 -77.5059 34 -77.2524 35 -77.5059 36 -77.2524 37 -80.7687 38 -80.7349 39 -80.7687 40 -80.7349 41 -80.7299 42 -80.5528 43 -80.7299 44 -80.5528 45 -81.6403 46 -79.8958 47 -81.6403 48 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energy(sigma->0) = -504.74809313 d Force = 0.1475679E-02[ 0.898E-03, 0.205E-02] d Energy = 0.1568677E-02-0.930E-04 d Force =-0.5699640E+01[-0.569E+01,-0.571E+01] d Ewald =-0.5699644E+01 0.402E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9169629E-02 (-0.5572180E+00) number of electron 319.9999981 magnetization augmentation part 24.2969360 magnetization free energy = -0.499428342371E+03 energy without entropy= -0.499428342371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1014116E-01 (-0.1098534E-01) number of electron 319.9999981 magnetization augmentation part 24.2965270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 0.9674 free energy = -0.499438483529E+03 energy without entropy= -0.499438483529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6174198E-03 (-0.1490311E-03) number of electron 319.9999981 magnetization augmentation part 24.2967034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 0.9906 2.0747 free energy = -0.499437866110E+03 energy without entropy= -0.499437866109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1299728E-03 (-0.1546864E-03) number of electron 319.9999981 magnetization augmentation part 24.2969837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.1936 0.9963 0.9963 free energy = -0.499437736137E+03 energy without entropy= -0.499437736135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6072089E-05 (-0.3261315E-04) number of electron 319.9999981 magnetization augmentation part 24.2970945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.4034 1.1105 1.1105 0.7852 free energy = -0.499437730065E+03 energy without entropy= -0.499437730063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1662556E-07 (-0.4983841E-05) number of electron 319.9999981 magnetization augmentation part 24.2970945 magnetization free energy = -0.499437730081E+03 energy without entropy= -0.499437730079E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6097 4 -44.6097 5-100.0662 6 -96.0196 7-100.0662 8 -96.0196 9 -79.8392 10 -75.6792 11 -79.8392 12 -75.6792 13 -80.1682 14 -75.2867 15 -80.1682 16 -75.2867 17 -79.3926 18 -76.1597 19 -79.3926 20 -76.1597 21 -79.7632 22 -75.9280 23 -79.7632 24 -75.9280 25 -78.5309 26 -77.0774 27 -78.5309 28 -77.0774 29 -78.3345 30 -76.7082 31 -78.3345 32 -76.7082 33 -77.4965 34 -77.2544 35 -77.4965 36 -77.2544 37 -80.7620 38 -80.7505 39 -80.7620 40 -80.7505 41 -80.7413 42 -80.5601 43 -80.7413 44 -80.5601 45 -81.6544 46 -79.8805 47 -81.6544 48 -79.8805 49 -42.4723 50 -39.3698 51 -42.4723 52 -39.3698 53 -42.3321 54 -40.5501 55 -42.3321 56 -40.5501 57 -42.2614 58 -39.8729 59 -42.2614 60 -39.8729 61 -41.6773 62 -39.7937 63 -41.6773 64 -39.7937 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----------------------------------------------------------------------------------------------- -.104E+01 0.329E+02 0.155E+03 0.412E-12 -.959E-13 0.107E-11 0.107E+01 -.330E+02 -.155E+03 -.215E-01 0.134E-01 0.230E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93349 9.79815 15.12628 0.012856 -0.032640 0.029124 3.32825 4.84785 15.12628 0.012856 -0.032640 0.029124 6.98686 9.12690 21.23174 -0.016854 -0.017618 -0.007845 3.38162 4.17661 21.23174 -0.016854 -0.017618 -0.007845 3.26402 8.21174 19.01031 0.026547 0.106378 0.007651 3.78999 1.49245 12.62353 -0.000182 -0.054746 -0.070175 6.86926 3.26145 19.01031 0.026547 0.106378 0.007651 0.18475 6.44275 12.62353 -0.000182 -0.054746 -0.070175 0.90283 2.47834 18.77710 0.008805 -0.052789 0.004778 6.28325 7.35426 12.28121 -0.013114 0.016955 -0.011866 4.50806 7.42864 18.77710 0.008805 -0.052789 0.004778 2.67802 2.40396 12.28121 -0.013114 0.016955 -0.011866 3.36748 8.76908 20.47680 0.011901 -0.016974 0.070752 3.90261 0.32280 11.78540 -0.008134 0.019020 0.015021 6.97272 3.81879 20.47680 0.011901 -0.016974 0.070752 0.29738 5.27309 11.78540 -0.008134 0.019020 0.015021 3.11058 9.35471 18.13921 -0.002427 0.006163 -0.048626 3.53943 0.98959 14.09489 0.008528 0.017580 0.062760 6.71582 4.40442 18.13921 -0.002427 0.006163 -0.048626 -0.06580 5.93989 14.09489 0.008528 0.017580 0.062760 2.10361 7.29285 18.97571 -0.029845 -0.090488 0.031987 5.07638 2.28293 12.69347 0.042552 0.010391 0.015142 5.70885 2.34256 18.97571 -0.029845 -0.090488 0.031987 1.47114 7.23323 12.69347 0.042552 0.010391 0.015142 1.07332 0.59198 16.58698 -0.033829 0.008317 -0.036148 5.41749 8.77186 14.17969 0.015445 0.023752 0.086494 4.67856 5.54227 16.58698 -0.033829 0.008317 -0.036148 1.81226 3.82157 14.17969 0.015445 0.023752 0.086494 1.81952 5.23235 16.60984 -0.000531 -0.014200 0.002623 4.87753 4.56478 13.92690 -0.014215 0.014752 -0.001896 5.42475 0.28206 16.60984 -0.000531 -0.014200 0.002623 1.27230 9.51508 13.92690 -0.014215 0.014752 -0.001896 0.50799 7.70148 15.88172 -0.022917 -0.078147 -0.079457 6.71563 1.88988 14.60087 -0.005695 0.002428 -0.023704 4.11323 2.75118 15.88172 -0.022917 -0.078147 -0.079457 3.11040 6.84017 14.60087 -0.005695 0.002428 -0.023704 1.29626 0.58427 20.65725 0.038688 -0.044641 0.019327 1.28912 7.87632 22.00970 0.012058 -0.001877 -0.005193 4.90150 5.53457 20.65725 0.038688 -0.044641 0.019327 4.89435 2.92602 22.00970 0.012058 -0.001877 -0.005193 1.82363 5.51835 20.79946 -0.005546 0.027285 -0.102907 1.86064 2.91871 21.97554 -0.050937 -0.034242 -0.021485 5.42886 0.56806 20.79946 -0.005546 0.027285 -0.102907 5.46587 7.86901 21.97554 -0.050937 -0.034242 -0.021485 3.49235 5.08782 23.16872 -0.019430 0.002845 0.028746 3.31793 3.37172 19.40293 0.096988 0.008183 0.028584 7.09759 0.13752 23.16872 -0.019430 0.002845 0.028746 6.92316 8.32201 19.40293 0.096988 0.008183 0.028584 0.89935 1.34805 17.17413 0.018599 0.003829 0.018566 5.74923 8.23230 13.34961 0.000739 -0.008386 -0.046357 4.50458 6.29835 17.17413 0.018599 0.003829 0.018566 2.14400 3.28201 13.34961 0.000739 -0.008386 -0.046357 1.79842 0.08261 16.99472 0.037296 -0.008766 0.013587 4.72558 9.40978 13.87334 -0.026956 0.019888 -0.018104 5.40365 5.03291 16.99472 0.037296 -0.008766 0.013587 1.12035 4.45948 13.87334 -0.026956 0.019888 -0.018104 1.07185 4.65739 16.36500 0.006192 -0.014012 -0.024771 5.71670 5.11167 13.93895 0.047963 0.008302 -0.007561 4.67708 9.60768 16.36500 0.006192 -0.014012 -0.024771 2.11146 0.16138 13.93895 0.047963 0.008302 -0.007561 1.44411 6.14440 16.49865 -0.003545 -0.000012 -0.003310 4.95913 3.82188 13.25784 0.016743 -0.017679 -0.006186 5.04935 1.19411 16.49865 -0.003545 -0.000012 -0.003310 1.35389 8.77217 13.25784 0.016743 -0.017679 -0.006186 1.36072 7.94565 15.44930 -0.008056 -0.008667 0.024491 6.10496 2.00113 13.76985 -0.001617 0.009689 0.019554 4.96596 2.99536 15.44930 -0.008056 -0.008667 0.024491 2.49973 6.95142 13.76985 -0.001617 0.009689 0.019554 0.14718 7.02373 15.16856 0.024324 0.053370 0.068499 0.33936 2.36596 14.39094 0.002996 0.007906 -0.000430 3.75242 2.07343 15.16856 0.024324 0.053370 0.068499 3.94460 7.31626 14.39094 0.002996 0.007906 -0.000430 1.14176 1.17862 19.86390 0.002826 0.002791 -0.029653 1.28073 6.93807 21.67140 -0.006825 0.047595 0.011538 4.74700 6.12892 19.86390 0.002826 0.002791 -0.029653 4.88597 1.98778 21.67140 -0.006825 0.047595 0.011538 2.12907 0.06611 20.46797 -0.049111 0.024835 -0.014562 2.13181 8.21221 21.59612 -0.007743 -0.016099 -0.017579 5.73430 5.01640 20.46797 -0.049111 0.024835 -0.014562 5.73704 3.26192 21.59612 -0.007743 -0.016099 -0.017579 1.01057 4.98297 20.57124 -0.021159 -0.019241 -0.008610 1.02389 3.19778 21.51054 0.040083 0.036528 0.056584 4.61581 0.03268 20.57124 -0.021159 -0.019241 -0.008610 4.62913 8.14807 21.51054 0.040083 0.036528 0.056584 1.99276 6.11856 19.98524 -0.032400 -0.034828 0.036017 1.87797 1.95783 21.73538 -0.000655 0.046412 -0.020198 5.59800 1.16826 19.98524 -0.032400 -0.034828 0.036017 5.48320 6.90813 21.73538 -0.000655 0.046412 -0.020198 2.78899 5.71033 23.42173 0.000430 0.009471 -0.001310 2.48894 3.16015 18.91371 -0.052995 -0.014210 -0.045657 6.39423 0.76004 23.42173 0.000430 0.009471 -0.001310 6.09417 8.11045 18.91371 -0.052995 -0.014210 -0.045657 -0.05308 9.37687 23.88031 -0.008264 0.018310 -0.020952 0.49405 7.97683 18.90682 -0.029578 0.027288 0.022716 3.55216 4.42657 23.88031 -0.008264 0.018310 -0.020952 4.09928 3.02654 18.90682 -0.029578 0.027288 0.022716 ----------------------------------------------------------------------------------- total drift: 0.004740 -0.001220 0.001541 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7472150092 eV energy without entropy= -504.7472150074 energy(sigma->0) = -504.74721501 d Force =-0.8845762E-03[-0.356E-02, 0.180E-02] d Energy =-0.8781204E-03-0.646E-05 d Force =-0.1133749E+02[-0.113E+02,-0.114E+02] d Ewald =-0.1133753E+02 0.368E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3653546E-02 (-0.2463065E+00) number of electron 319.9999980 magnetization augmentation part 24.2967808 magnetization free energy = -0.499434076519E+03 energy without entropy= -0.499434076517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4422451E-02 (-0.4812217E-02) number of electron 319.9999980 magnetization augmentation part 24.2978479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.499438498970E+03 energy without entropy= -0.499438498969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2784500E-03 (-0.6593072E-04) number of electron 319.9999980 magnetization augmentation part 24.2969448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 0.9966 2.0360 free energy = -0.499438220520E+03 energy without entropy= -0.499438220519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5588310E-04 (-0.7010975E-04) number of electron 319.9999980 magnetization augmentation part 24.2964490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 2.1866 0.9965 0.9965 free energy = -0.499438164637E+03 energy without entropy= -0.499438164636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1487391E-05 (-0.1444447E-04) number of electron 319.9999980 magnetization augmentation part 24.2965100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.4170 1.1165 1.1165 0.7871 free energy = -0.499438166124E+03 energy without entropy= -0.499438166123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2354911E-05 (-0.2186849E-05) number of electron 319.9999980 magnetization augmentation part 24.2965100 magnetization free energy = -0.499438168479E+03 energy without entropy= -0.499438168478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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----------------------------------------------------------------------------------- 6.93248 9.79841 15.12581 0.009514 -0.024010 0.024286 3.32725 4.84811 15.12581 0.009514 -0.024010 0.024286 6.98900 9.12483 21.23075 -0.011664 -0.011348 0.006968 3.38377 4.17453 21.23075 -0.011664 -0.011348 0.006968 3.26291 8.21131 19.01205 -0.000662 0.049886 0.031400 3.79105 1.49187 12.62261 0.002084 0.009422 -0.018662 6.86814 3.26102 19.01205 -0.000662 0.049886 0.031400 0.18581 6.44216 12.62261 0.002084 0.009422 -0.018662 0.90052 2.47697 18.77712 0.045495 -0.046116 -0.004136 6.28403 7.35403 12.28018 0.002410 0.005349 -0.004508 4.50575 7.42727 18.77712 0.045495 -0.046116 -0.004136 2.67880 2.40373 12.28018 0.002410 0.005349 -0.004508 3.36942 8.76806 20.47916 -0.001411 -0.002793 0.027736 3.90385 0.32219 11.78583 -0.004604 -0.007329 -0.007349 6.97466 3.81776 20.47916 -0.001411 -0.002793 0.027736 0.29862 5.27248 11.78583 -0.004604 -0.007329 -0.007349 3.10753 9.35243 18.13888 -0.004619 0.005779 -0.028935 3.54005 0.98988 14.09532 0.009080 0.015587 0.033326 6.71276 4.40214 18.13888 -0.004619 0.005779 -0.028935 -0.06518 5.94018 14.09532 0.009080 0.015587 0.033326 2.10383 7.28957 18.98151 -0.022311 -0.041414 0.015399 5.07802 2.28320 12.69322 0.006876 -0.009555 0.007276 5.70907 2.33927 18.98151 -0.022311 -0.041414 0.015399 1.47278 7.23349 12.69322 0.006876 -0.009555 0.007276 1.07352 0.59425 16.58302 -0.023433 -0.011265 -0.040973 5.41677 8.77205 14.18057 0.019574 0.008321 0.057742 4.67875 5.54454 16.58302 -0.023433 -0.011265 -0.040973 1.81153 3.82175 14.18057 0.019574 0.008321 0.057742 1.81885 5.23538 16.61056 0.001030 -0.019563 0.006962 4.87613 4.56662 13.92525 -0.003541 0.022545 0.002851 5.42408 0.28509 16.61056 0.001030 -0.019563 0.006962 1.27089 9.51692 13.92525 -0.003541 0.022545 0.002851 0.50837 7.69939 15.88161 -0.024829 -0.060634 -0.059683 6.71524 1.89190 14.60090 -0.013952 -0.010941 -0.009243 4.11361 2.74909 15.88161 -0.024829 -0.060634 -0.059683 3.11001 6.84219 14.60090 -0.013952 -0.010941 -0.009243 1.29641 0.58643 20.65758 0.006070 -0.009612 -0.007792 1.29394 7.87675 22.00718 0.002917 -0.007946 -0.004003 4.90165 5.53672 20.65758 0.006070 -0.009612 -0.007792 4.89917 2.92646 22.00718 0.002917 -0.007946 -0.004003 1.82569 5.51428 20.79995 0.014521 0.045488 -0.082974 1.86047 2.92039 21.97638 -0.040179 -0.018068 -0.008614 5.43093 0.56399 20.79995 0.014521 0.045488 -0.082974 5.46570 7.87068 21.97638 -0.040179 -0.018068 -0.008614 3.49515 5.08673 23.16855 -0.017177 0.007168 0.014299 3.31691 3.37087 19.40309 0.032825 0.004078 0.009628 7.10039 0.13643 23.16855 -0.017177 0.007168 0.014299 6.92215 8.32117 19.40309 0.032825 0.004078 0.009628 0.89678 1.34855 17.17087 0.013598 0.020580 0.032103 5.74854 8.23258 13.34965 -0.002884 0.000539 -0.029057 4.50202 6.29884 17.17087 0.013598 0.020580 0.032103 2.14330 3.28229 13.34965 -0.002884 0.000539 -0.029057 1.79736 0.08455 16.99259 0.033076 -0.008380 0.010964 4.72374 9.40917 13.87447 -0.020489 0.019906 -0.012173 5.40260 5.03484 16.99259 0.033076 -0.008380 0.010964 1.11851 4.45888 13.87447 -0.020489 0.019906 -0.012173 1.07057 4.65847 16.37243 0.009394 -0.014294 -0.028109 5.71627 5.11271 13.93882 0.035516 0.001764 -0.007334 4.67580 9.60877 16.37243 0.009394 -0.014294 -0.028109 2.11103 0.16242 13.93882 0.035516 0.001764 -0.007334 1.44140 6.14668 16.49813 -0.001356 -0.001295 -0.004490 4.95879 3.82323 13.25718 0.016286 -0.021132 -0.009825 5.04664 1.19639 16.49813 -0.001356 -0.001295 -0.004490 1.35355 8.77353 13.25718 0.016286 -0.021132 -0.009825 1.36147 7.94344 15.45052 0.001812 -0.003843 0.017720 6.10467 2.00322 13.76989 -0.003887 0.007391 0.013582 4.96670 2.99314 15.45052 0.001812 -0.003843 0.017720 2.49943 6.95351 13.76989 -0.003887 0.007391 0.013582 0.14792 7.02257 15.16781 0.017045 0.042939 0.055593 0.33915 2.36712 14.39119 0.014672 0.014057 -0.002628 3.75315 2.07227 15.16781 0.017045 0.042939 0.055593 3.94439 7.31741 14.39119 0.014672 0.014057 -0.002628 1.14041 1.18107 19.86338 0.003259 -0.011894 -0.003853 1.28369 6.93760 21.67233 -0.009391 0.044165 0.010780 4.74565 6.13137 19.86338 0.003259 -0.011894 -0.003853 4.88892 1.98730 21.67233 -0.009391 0.044165 0.010780 2.12987 0.07238 20.46761 -0.021553 -0.001686 -0.014258 2.13592 8.21029 21.58921 -0.008608 -0.006911 -0.013263 5.73510 5.02268 20.46761 -0.021553 -0.001686 -0.014258 5.74116 3.25999 21.58921 -0.008608 -0.006911 -0.013263 1.01238 4.98040 20.57270 -0.040132 -0.029991 -0.016076 1.02379 3.20208 21.51316 0.036459 0.032736 0.052728 4.61762 0.03011 20.57270 -0.040132 -0.029991 -0.016076 4.62903 8.15237 21.51316 0.036459 0.032736 0.052728 1.99446 6.11589 19.98680 -0.031207 -0.029960 0.032082 1.87464 1.96029 21.73526 0.003559 0.019686 -0.022702 5.59969 1.16559 19.98680 -0.031207 -0.029960 0.032082 5.47987 6.91059 21.73526 0.003559 0.019686 -0.022702 2.78791 5.70541 23.41988 -0.001077 0.010324 0.003134 2.48566 3.15918 18.91555 -0.020872 -0.005584 -0.024611 6.39315 0.75511 23.41988 -0.001077 0.010324 0.003134 6.09090 8.10948 18.91555 -0.020872 -0.005584 -0.024611 -0.04967 9.37463 23.87872 -0.009493 0.013073 -0.010682 0.49015 7.97492 18.90523 0.002254 0.014782 0.009369 3.55556 4.42434 23.87872 -0.009493 0.013073 -0.010682 4.09539 3.02463 18.90523 0.002254 0.014782 0.009369 ----------------------------------------------------------------------------------- total drift: 0.003685 -0.002357 -0.000427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7483970515 eV energy without entropy= -504.7483970509 energy(sigma->0) = -504.74839705 d Force = 0.1169033E-02[-0.324E-04, 0.237E-02] d Energy = 0.1182042E-02-0.130E-04 d Force = 0.7530849E+01[ 0.755E+01, 0.751E+01] d Ewald = 0.7530860E+01-0.111E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1032229E-02 (-0.5997899E-02) number of electron 319.9999980 magnetization augmentation part 24.2958900 magnetization free energy = -0.499439198353E+03 energy without entropy= -0.499439198352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1196046E-03 (-0.1487816E-03) number of electron 319.9999980 magnetization augmentation part 24.2962148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2128 1.2128 free energy = -0.499439317957E+03 energy without entropy= -0.499439317957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1648712E-04 (-0.4652288E-05) number of electron 319.9999980 magnetization augmentation part 24.2959033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 1.0429 1.7621 free energy = -0.499439301470E+03 energy without entropy= -0.499439301470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1324261E-05 (-0.1541302E-05) number of electron 319.9999980 magnetization augmentation part 24.2959033 magnetization free energy = -0.499439300146E+03 energy without entropy= -0.499439300145E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6341 2 -41.6341 3 -44.6073 4 -44.6073 5-100.0741 6 -96.0221 7-100.0741 8 -96.0221 9 -79.8411 10 -75.6804 11 -79.8411 12 -75.6804 13 -80.1773 14 -75.2984 15 -80.1773 16 -75.2984 17 -79.4120 18 -76.1533 19 -79.4120 20 -76.1533 21 -79.7556 22 -75.9274 23 -79.7556 24 -75.9274 25 -78.5363 26 -77.0765 27 -78.5363 28 -77.0765 29 -78.3315 30 -76.7049 31 -78.3315 32 -76.7049 33 -77.5012 34 -77.2490 35 -77.5012 36 -77.2490 37 -80.7656 38 -80.7435 39 -80.7656 40 -80.7435 41 -80.7343 42 -80.5597 43 -80.7343 44 -80.5597 45 -81.6503 46 -79.8863 47 -81.6503 48 -79.8863 49 -42.4735 50 -39.3620 51 -42.4735 52 -39.3620 53 -42.3323 54 -40.5406 55 -42.3323 56 -40.5406 57 -42.2626 58 -39.8645 59 -42.2626 60 -39.8645 61 -41.6684 62 -39.7897 63 -41.6684 64 -39.7897 65 -41.3215 66 -39.7310 67 -41.3215 68 -39.7310 69 -39.9594 70 -40.9637 71 -39.9594 72 -40.9637 73 -43.8157 74 -44.1450 75 -43.8157 76 -44.1450 77 -44.1002 78 -44.1721 79 -44.1002 80 -44.1721 81 -44.0621 82 -44.0398 83 -44.0621 84 -44.0398 85 -43.4454 86 -44.0799 87 -43.4454 88 -44.0799 89 -45.5079 90 -43.2587 91 -45.5079 92 -43.2587 93 -45.4685 94 -43.2452 95 -45.4685 96 -43.2452 E-fermi : -1.7181 XC(G=0): -4.2347 alpha+bet : -3.1374 Fermi energy: -1.7180959413 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5267 2.00000 2 -28.5091 2.00000 3 -26.3571 2.00000 4 -26.3474 2.00000 5 -25.7351 2.00000 6 -25.6445 2.00000 7 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-.723E+01 0.542E+02 -.245E+03 0.795E+01 -.601E+02 0.251E+03 -.737E+00 0.585E+01 -.605E+01 0.599E-04 -.121E-03 -.373E-04 -.331E+02 0.229E+02 -.464E+01 0.394E+02 -.256E+02 0.653E+00 -.630E+01 0.274E+01 0.396E+01 -.934E-04 -.732E-04 0.641E-03 ----------------------------------------------------------------------------------------------- -.482E+00 0.333E+02 0.154E+03 -.192E-12 -.345E-12 -.120E-11 0.484E+00 -.333E+02 -.154E+03 0.308E-02 0.161E-01 0.100E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93267 9.79817 15.12607 0.008848 -0.022688 0.022026 3.32744 4.84788 15.12607 0.008848 -0.022688 0.022026 6.98867 9.12495 21.23092 -0.012037 -0.009614 0.004006 3.38344 4.17466 21.23092 -0.012037 -0.009614 0.004006 3.26302 8.21179 19.01214 0.001236 0.010629 0.015718 3.79095 1.49201 12.62255 0.002719 -0.006143 -0.008642 6.86826 3.26150 19.01214 0.001236 0.010629 0.015718 0.18572 6.44231 12.62255 0.002719 -0.006143 -0.008642 0.90116 2.47672 18.77708 0.017160 -0.026093 0.002725 6.28397 7.35410 12.28025 -0.002361 0.009593 -0.006625 4.50640 7.42701 18.77708 0.017160 -0.026093 0.002725 2.67873 2.40381 12.28025 -0.002361 0.009593 -0.006625 3.36920 8.76815 20.47915 0.001983 -0.000148 0.029119 3.90368 0.32219 11.78572 -0.005315 -0.001316 -0.004070 6.97444 3.81785 20.47915 0.001983 -0.000148 0.029119 0.29845 5.27248 11.78572 -0.005315 -0.001316 -0.004070 3.10782 9.35273 18.13866 -0.002859 0.005424 -0.025171 3.54007 0.98999 14.09557 0.008057 0.012595 0.019246 6.71305 4.40243 18.13866 -0.002859 0.005424 -0.025171 -0.06517 5.94028 14.09557 0.008057 0.012595 0.019246 2.10362 7.28956 18.98102 0.001552 -0.020350 0.015611 5.07790 2.28309 12.69331 0.010380 -0.004597 0.004217 5.70885 2.33926 18.98102 0.001552 -0.020350 0.015611 1.47267 7.23338 12.69331 0.010380 -0.004597 0.004217 1.07329 0.59391 16.58309 -0.006927 -0.001782 -0.010532 5.41702 8.77210 14.18098 0.006844 0.012996 0.037036 4.67853 5.54420 16.58309 -0.006927 -0.001782 -0.010532 1.81178 3.82180 14.18098 0.006844 0.012996 0.037036 1.81893 5.23489 16.61054 -0.001875 -0.011299 0.007076 4.87625 4.56662 13.92546 0.002421 0.013264 -0.007788 5.42416 0.28460 16.61054 -0.001875 -0.011299 0.007076 1.27101 9.51691 13.92546 0.002421 0.013264 -0.007788 0.50811 7.69909 15.88111 -0.010933 -0.036646 -0.034234 6.71517 1.89159 14.60082 0.001216 -0.002429 -0.008778 4.11335 2.74879 15.88111 -0.010933 -0.036646 -0.034234 3.10993 6.84188 14.60082 0.001216 -0.002429 -0.008778 1.29645 0.58612 20.65748 0.004269 -0.011511 -0.000863 1.29345 7.87664 22.00742 0.003056 0.008944 0.002326 4.90168 5.53641 20.65748 0.004269 -0.011511 -0.000863 4.89868 2.92634 22.00742 0.003056 0.008944 0.002326 1.82560 5.51511 20.79918 -0.012094 0.001291 -0.053120 1.86014 2.92005 21.97622 -0.016900 -0.012005 0.005447 5.43083 0.56482 20.79918 -0.012094 0.001291 -0.053120 5.46537 7.87035 21.97622 -0.016900 -0.012005 0.005447 3.49470 5.08691 23.16869 -0.013251 0.008292 0.005640 3.31730 3.37100 19.40316 0.010933 0.003180 0.005278 7.09994 0.13661 23.16869 -0.013251 0.008292 0.005640 6.92254 8.32129 19.40316 0.010933 0.003180 0.005278 0.89717 1.34867 17.17150 0.016135 0.000971 0.014986 5.74859 8.23256 13.34940 -0.003700 0.004322 -0.018155 4.50241 6.29897 17.17150 0.016135 0.000971 0.014986 2.14335 3.28226 13.34940 -0.003700 0.004322 -0.018155 1.79776 0.08427 16.99291 0.015188 0.002942 -0.001080 4.72376 9.40941 13.87424 -0.007926 0.009675 -0.003543 5.40300 5.03456 16.99291 0.015188 0.002942 -0.001080 1.11853 4.45912 13.87424 -0.007926 0.009675 -0.003543 1.07079 4.65823 16.37139 0.008524 -0.014434 -0.028586 5.71662 5.11262 13.93877 0.032472 0.000932 -0.005987 4.67602 9.60853 16.37139 0.008524 -0.014434 -0.028586 2.11139 0.16232 13.93877 0.032472 0.000932 -0.005987 1.44168 6.14643 16.49815 0.001110 -0.008276 -0.003723 4.95896 3.82291 13.25716 0.014113 -0.011573 -0.000478 5.04692 1.19613 16.49815 0.001110 -0.008276 -0.003723 1.35373 8.77320 13.25716 0.014113 -0.011573 -0.000478 1.36140 7.94364 15.45054 -0.001250 -0.006611 0.016997 6.10466 2.00306 13.77000 -0.005055 0.006971 0.011438 4.96664 2.99335 15.45054 -0.001250 -0.006611 0.016997 2.49943 6.95335 13.77000 -0.005055 0.006971 0.011438 0.14799 7.02306 15.16837 0.008058 0.025428 0.035431 0.33930 2.36711 14.39114 0.002063 0.006721 0.000522 3.75322 2.07277 15.16837 0.008058 0.025428 0.035431 3.94454 7.31741 14.39114 0.002063 0.006721 0.000522 1.14059 1.18071 19.86340 0.001806 -0.007875 -0.008960 1.28329 6.93803 21.67232 -0.009578 0.028469 0.004964 4.74582 6.13100 19.86340 0.001806 -0.007875 -0.008960 4.88853 1.98774 21.67232 -0.009578 0.028469 0.004964 2.12960 0.07170 20.46752 -0.019533 -0.001303 -0.014874 2.13541 8.21043 21.58983 -0.007946 -0.007492 -0.013653 5.73483 5.02199 20.46752 -0.019533 -0.001303 -0.014874 5.74064 3.26014 21.58983 -0.007946 -0.007492 -0.013653 1.01184 4.98042 20.57240 -0.019357 -0.015311 -0.011624 1.02412 3.20190 21.51334 0.016569 0.036026 0.042245 4.61708 0.03012 20.57240 -0.019357 -0.015311 -0.011624 4.62935 8.15219 21.51334 0.016569 0.036026 0.042245 1.99401 6.11591 19.98691 -0.025489 -0.011737 0.003991 1.87503 1.96020 21.73508 0.000819 0.011837 -0.025960 5.59924 1.16562 19.98691 -0.025489 -0.011737 0.003991 5.48026 6.91049 21.73508 0.000819 0.011837 -0.025960 2.78802 5.70602 23.42011 -0.004667 0.013148 0.004469 2.48583 3.15924 18.91514 -0.007235 -0.002290 -0.015374 6.39325 0.75573 23.42011 -0.004667 0.013148 0.004469 6.09107 8.10953 18.91514 -0.007235 -0.002290 -0.015374 -0.05012 9.37498 23.87880 -0.009080 0.007940 -0.004774 0.49059 7.97525 18.90549 0.007837 0.011932 0.006082 3.55512 4.42469 23.87880 -0.009080 0.007940 -0.004774 4.09582 3.02496 18.90549 0.007837 0.011932 0.006082 ----------------------------------------------------------------------------------- total drift: 0.005355 0.000774 0.003042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7494274779 eV energy without entropy= -504.7494274772 energy(sigma->0) = -504.74942748 d Force = 0.1024346E-02[ 0.739E-03, 0.131E-02] d Energy = 0.1030426E-02-0.608E-05 d Force =-0.8265488E+00[-0.828E+00,-0.825E+00] d Ewald =-0.8265492E+00 0.445E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001030 1 .order -0.001024 -0.001310 -0.000739 (g-gl).g = 0.254E-02 g.g = 0.727E-02 gl.gl = 0.119E-01 g(Force) = 0.727E-02 g(Stress)= 0.000E+00 ortho = 0.903E-04 gamma = 0.21330 trial = 0.17973 opt step = 0.41252 (harmonic = 0.41252) maximal distance =0.00190524 next E = -504.749900 (d E = -0.00150) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4614250E-03 (-0.1007458E-01) number of electron 319.9999980 magnetization augmentation part 24.2949734 magnetization free energy = -0.499439762895E+03 energy without entropy= -0.499439762895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2013951E-03 (-0.2514721E-03) number of electron 319.9999980 magnetization augmentation part 24.2954033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 1.2274 free energy = -0.499439964290E+03 energy without entropy= -0.499439964290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2830873E-04 (-0.7914441E-05) number of electron 319.9999980 magnetization augmentation part 24.2949877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 1.0307 1.7713 free energy = -0.499439935982E+03 energy without entropy= -0.499439935981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4138823E-05 (-0.2476754E-05) number of electron 319.9999980 magnetization augmentation part 24.2949877 magnetization free energy = -0.499439931843E+03 energy without entropy= -0.499439931842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6292 2 -41.6292 3 -44.6105 4 -44.6105 5-100.0745 6 -96.0193 7-100.0745 8 -96.0193 9 -79.8366 10 -75.6802 11 -79.8366 12 -75.6802 13 -80.1834 14 -75.2952 15 -80.1834 16 -75.2952 17 -79.4141 18 -76.1453 19 -79.4141 20 -76.1453 21 -79.7497 22 -75.9259 23 -79.7497 24 -75.9259 25 -78.5320 26 -77.0710 27 -78.5320 28 -77.0710 29 -78.3282 30 -76.6995 31 -78.3282 32 -76.6995 33 -77.5018 34 -77.2455 35 -77.5018 36 -77.2455 37 -80.7657 38 -80.7486 39 -80.7657 40 -80.7486 41 -80.7359 42 -80.5656 43 -80.7359 44 -80.5656 45 -81.6546 46 -79.8828 47 -81.6546 48 -79.8828 49 -42.4600 50 -39.3525 51 -42.4600 52 -39.3525 53 -42.3210 54 -40.5285 55 -42.3210 56 -40.5285 57 -42.2593 58 -39.8567 59 -42.2593 60 -39.8567 61 -41.6642 62 -39.7802 63 -41.6642 64 -39.7802 65 -41.3202 66 -39.7301 67 -41.3202 68 -39.7301 69 -39.9726 70 -40.9550 71 -39.9726 72 -40.9550 73 -43.8165 74 -44.1548 75 -43.8165 76 -44.1548 77 -44.1022 78 -44.1791 79 -44.1022 80 -44.1791 81 -44.0546 82 -44.0546 83 -44.0546 84 -44.0546 85 -43.4595 86 -44.0875 87 -43.4595 88 -44.0875 89 -45.5134 90 -43.2486 91 -45.5134 92 -43.2486 93 -45.4750 94 -43.2436 95 -45.4750 96 -43.2436 E-fermi : -1.7184 XC(G=0): -4.2275 alpha+bet : -3.1374 Fermi energy: -1.7183540899 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5199 2.00000 2 -28.5022 2.00000 3 -26.3626 2.00000 4 -26.3528 2.00000 5 -25.7401 2.00000 6 -25.6497 2.00000 7 -25.5373 2.00000 8 -25.4578 2.00000 9 -25.4195 2.00000 10 -25.1952 2.00000 11 -25.0746 2.00000 12 -25.0237 2.00000 13 -24.6135 2.00000 14 -24.6062 2.00000 15 -24.4320 2.00000 16 -24.4097 2.00000 17 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78964.61645-85473.63782 -399.61199 351.05320 323.98978 Hartree 83329.10007 83671.89971-77705.07823 -215.85778 182.38793 190.21696 E(xc) -1470.79382 -1470.09467 -1473.92812 -0.85797 0.86686 0.89622 Local ************************158811.49313 584.95846 -504.52631 -488.87178 n-local -842.96064 -835.47221 -856.94051 -3.21671 0.42936 1.10818 augment 207.29481 208.59834 220.09784 1.91847 -1.85848 -1.55242 Kinetic 6070.55987 6076.34531 6268.06600 32.54541 -27.82434 -27.12977 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67013 -6.39386 -5.81242 0.04372 -0.18168 0.04533 ------------------------------------------------------------------------------------- Total 3.33319 1.63164 -3.00148 -0.07838 0.34655 -1.29750 in kB 2.87722 1.40843 -2.59089 -0.06766 0.29915 -1.12001 external pressure = 0.56 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct 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0.672E+00 -.630E+01 0.274E+01 0.397E+01 -.109E-03 -.975E-04 0.128E-02 ----------------------------------------------------------------------------------------------- -.653E+00 0.333E+02 0.154E+03 -.156E-12 -.117E-12 0.362E-11 0.652E+00 -.334E+02 -.154E+03 0.566E-02 0.221E-01 0.197E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93292 9.79787 15.12641 0.007958 -0.020928 0.019278 3.32768 4.84757 15.12641 0.007958 -0.020928 0.019278 6.98824 9.12511 21.23114 -0.012354 -0.007377 -0.000991 3.38301 4.17482 21.23114 -0.012354 -0.007377 -0.000991 3.26317 8.21241 19.01225 0.003657 -0.040905 -0.006763 3.79083 1.49220 12.62246 0.003344 -0.026598 0.004641 6.86840 3.26212 19.01225 0.003657 -0.040905 -0.006763 0.18559 6.44249 12.62246 0.003344 -0.026598 0.004641 0.90199 2.47639 18.77704 -0.018061 -0.000387 0.012161 6.28389 7.35419 12.28034 -0.008203 0.015015 -0.009361 4.50723 7.42669 18.77704 -0.018061 -0.000387 0.012161 2.67865 2.40390 12.28034 -0.008203 0.015015 -0.009361 3.36892 8.76826 20.47913 0.006167 0.003666 0.032052 3.90346 0.32219 11.78558 -0.006273 0.006770 0.000077 6.97415 3.81796 20.47913 0.006167 0.003666 0.032052 0.29822 5.27249 11.78558 -0.006273 0.006770 0.000077 3.10819 9.35311 18.13838 -0.000016 0.004756 -0.019206 3.54008 0.99012 14.09588 0.006901 0.009024 0.000775 6.71342 4.40281 18.13838 -0.000016 0.004756 -0.019206 -0.06515 5.94042 14.09588 0.006901 0.009024 0.000775 2.10334 7.28955 18.98039 0.032024 0.007058 0.015434 5.07775 2.28294 12.69343 0.014140 0.001147 0.000438 5.70857 2.33925 18.98039 0.032024 0.007058 0.015434 1.47252 7.23324 12.69343 0.014140 0.001147 0.000438 1.07300 0.59347 16.58318 0.014271 0.009727 0.029097 5.41734 8.77217 14.18150 -0.009409 0.018838 0.010182 4.67824 5.54376 16.58318 0.014271 0.009727 0.029097 1.81210 3.82187 14.18150 -0.009409 0.018838 0.010182 1.81903 5.23425 16.61052 -0.005291 -0.001663 0.007382 4.87640 4.56662 13.92572 0.010172 0.000836 -0.021202 5.42427 0.28396 16.61052 -0.005291 -0.001663 0.007382 1.27117 9.51691 13.92572 0.010172 0.000836 -0.021202 0.50778 7.69869 15.88045 0.007771 -0.004898 -0.000959 6.71506 1.89119 14.60071 0.020542 0.007865 -0.008075 4.11302 2.74840 15.88045 0.007771 -0.004898 -0.000959 3.10983 6.84148 14.60071 0.020542 0.007865 -0.008075 1.29650 0.58571 20.65734 0.002204 -0.014712 0.008519 1.29281 7.87649 22.00772 0.002016 0.030398 0.011708 4.90173 5.53600 20.65734 0.002204 -0.014712 0.008519 4.89805 2.92619 22.00772 0.002016 0.030398 0.011708 1.82547 5.51619 20.79818 -0.046742 -0.053837 -0.014803 1.85971 2.91962 21.97600 0.012945 -0.004862 0.023790 5.43071 0.56589 20.79818 -0.046742 -0.053837 -0.014803 5.46495 7.86991 21.97600 0.012945 -0.004862 0.023790 3.49412 5.08714 23.16888 -0.009411 0.010557 -0.005015 3.31781 3.37116 19.40324 -0.016691 0.002455 0.000633 7.09936 0.13684 23.16888 -0.009411 0.010557 -0.005015 6.92305 8.32146 19.40324 -0.016691 0.002455 0.000633 0.89768 1.34884 17.17231 0.019452 -0.024494 -0.007156 5.74865 8.23252 13.34907 -0.004731 0.009287 -0.003965 4.50292 6.29913 17.17231 0.019452 -0.024494 -0.007156 2.14342 3.28223 13.34907 -0.004731 0.009287 -0.003965 1.79828 0.08390 16.99333 -0.008149 0.017764 -0.016791 4.72379 9.40972 13.87395 0.008276 -0.003402 0.007643 5.40352 5.03420 16.99333 -0.008149 0.017764 -0.016791 1.11855 4.45942 13.87395 0.008276 -0.003402 0.007643 1.07107 4.65792 16.37005 0.007663 -0.014548 -0.029316 5.71708 5.11249 13.93870 0.028643 -0.000081 -0.004180 4.67630 9.60822 16.37005 0.007663 -0.014548 -0.029316 2.11184 0.16220 13.93870 0.028643 -0.000081 -0.004180 1.44204 6.14610 16.49817 0.004179 -0.017000 -0.002757 4.95919 3.82248 13.25715 0.011397 0.000899 0.011666 5.04728 1.19580 16.49817 0.004179 -0.017000 -0.002757 1.35396 8.77278 13.25715 0.011397 0.000899 0.011666 1.36132 7.94391 15.45057 -0.005422 -0.010266 0.016123 6.10466 2.00285 13.77015 -0.006488 0.006380 0.008796 4.96655 2.99361 15.45057 -0.005422 -0.010266 0.016123 2.49943 6.95315 13.77015 -0.006488 0.006380 0.008796 0.14808 7.02371 15.16910 -0.003802 0.002399 0.009182 0.33949 2.36711 14.39108 -0.013942 -0.002637 0.004542 3.75331 2.07341 15.16910 -0.003802 0.002399 0.009182 3.94473 7.31741 14.39108 -0.013942 -0.002637 0.004542 1.14081 1.18023 19.86343 -0.000174 -0.002326 -0.016090 1.28278 6.93859 21.67232 -0.009901 0.007789 -0.002916 4.74604 6.13053 19.86343 -0.000174 -0.002326 -0.016090 4.88801 1.98830 21.67232 -0.009901 0.007789 -0.002916 2.12924 0.07081 20.46741 -0.017033 -0.000833 -0.015793 2.13474 8.21062 21.59064 -0.006305 -0.007775 -0.014646 5.73448 5.02110 20.46741 -0.017033 -0.000833 -0.015793 5.73998 3.26033 21.59064 -0.006305 -0.007775 -0.014646 1.01114 4.98044 20.57202 0.007219 0.003678 -0.006258 1.02454 3.20167 21.51357 -0.009473 0.040386 0.028261 4.61638 0.03014 20.57202 0.007219 0.003678 -0.006258 4.62978 8.15197 21.51357 -0.009473 0.040386 0.028261 1.99342 6.11594 19.98705 -0.017976 0.012502 -0.033239 1.87553 1.96008 21.73484 -0.002704 0.001726 -0.030452 5.59866 1.16565 19.98705 -0.017976 0.012502 -0.033239 5.48076 6.91037 21.73484 -0.002704 0.001726 -0.030452 2.78816 5.70682 23.42040 -0.009100 0.016873 0.006257 2.48605 3.15931 18.91461 0.010233 0.001978 -0.003650 6.39339 0.75653 23.42040 -0.009100 0.016873 0.006257 6.09129 8.10961 18.91461 0.010233 0.001978 -0.003650 -0.05070 9.37544 23.87890 -0.008726 0.001366 0.003116 0.49115 7.97568 18.90581 0.015203 0.008389 0.001831 3.55454 4.42515 23.87890 -0.008726 0.001366 0.003116 4.09639 3.02539 18.90581 0.015203 0.008389 0.001831 ----------------------------------------------------------------------------------- total drift: 0.004336 0.001841 0.004694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7499266961 eV energy without entropy= -504.7499266952 energy(sigma->0) = -504.74992670 d Force = 0.4854641E-03[ 0.137E-04, 0.957E-03] d Energy = 0.4992183E-03-0.138E-04 d Force =-0.1074024E+01[-0.108E+01,-0.107E+01] d Ewald =-0.1074023E+01-0.785E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6183927E-03 (-0.2887652E-02) number of electron 319.9999980 magnetization augmentation part 24.2950049 magnetization free energy = -0.499440554374E+03 energy without entropy= -0.499440554373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5460500E-04 (-0.6686136E-04) number of electron 319.9999980 magnetization augmentation part 24.2953039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 1.1992 free energy = -0.499440608979E+03 energy without entropy= -0.499440608978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6615526E-05 (-0.2030274E-05) number of electron 319.9999980 magnetization augmentation part 24.2953039 magnetization free energy = -0.499440602364E+03 energy without entropy= -0.499440602363E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6283 2 -41.6283 3 -44.6117 4 -44.6117 5-100.0745 6 -96.0182 7-100.0745 8 -96.0182 9 -79.8384 10 -75.6782 11 -79.8384 12 -75.6782 13 -80.1816 14 -75.2966 15 -80.1816 16 -75.2966 17 -79.4122 18 -76.1438 19 -79.4122 20 -76.1438 21 -79.7530 22 -75.9227 23 -79.7530 24 -75.9227 25 -78.5320 26 -77.0690 27 -78.5320 28 -77.0690 29 -78.3283 30 -76.6967 31 -78.3283 32 -76.6967 33 -77.5035 34 -77.2430 35 -77.5035 36 -77.2430 37 -80.7657 38 -80.7512 39 -80.7657 40 -80.7512 41 -80.7351 42 -80.5665 43 -80.7351 44 -80.5665 45 -81.6558 46 -79.8834 47 -81.6558 48 -79.8834 49 -42.4634 50 -39.3461 51 -42.4634 52 -39.3461 53 -42.3229 54 -40.5274 55 -42.3229 56 -40.5274 57 -42.2576 58 -39.8518 59 -42.2576 60 -39.8518 61 -41.6652 62 -39.7782 63 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----------------------------------------------------------------------------------------------- -.681E+00 0.331E+02 0.154E+03 0.171E-12 -.714E-12 0.549E-11 0.670E+00 -.330E+02 -.154E+03 0.130E-01 -.357E-01 0.952E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93310 9.79752 15.12676 0.009128 -0.017727 0.015928 3.32787 4.84722 15.12676 0.009128 -0.017727 0.015928 6.98794 9.12510 21.23121 -0.012504 -0.005594 -0.001814 3.38270 4.17480 21.23121 -0.012504 -0.005594 -0.001814 3.26327 8.21221 19.01222 0.009460 -0.010682 -0.012294 3.79081 1.49198 12.62248 -0.001039 -0.002799 0.010918 6.86850 3.26192 19.01222 0.009460 -0.010682 -0.012294 0.18558 6.44228 12.62248 -0.001039 -0.002799 0.010918 0.90213 2.47625 18.77715 -0.017286 -0.000325 0.012496 6.28377 7.35439 12.28028 0.000520 0.007115 -0.005003 4.50736 7.42655 18.77715 -0.017286 -0.000325 0.012496 2.67853 2.40410 12.28028 0.000520 0.007115 -0.005003 3.36887 8.76834 20.47947 0.004893 -0.002060 0.020463 3.90330 0.32227 11.78552 -0.005488 -0.001671 -0.004825 6.97411 3.81805 20.47947 0.004893 -0.002060 0.020463 0.29806 5.27256 11.78552 -0.005488 -0.001671 -0.004825 3.10834 9.35331 18.13806 0.003348 -0.015307 -0.001732 3.54016 0.99027 14.09601 0.004777 0.004939 -0.005141 6.71357 4.40302 18.13806 0.003348 -0.015307 -0.001732 -0.06507 5.94057 14.09601 0.004777 0.004939 -0.005141 2.10357 7.28962 18.98031 0.022223 0.000768 0.014502 5.07785 2.28290 12.69348 0.008593 -0.003282 -0.000635 5.70881 2.33933 18.98031 0.022223 0.000768 0.014502 1.47261 7.23319 12.69348 0.008593 -0.003282 -0.000635 1.07304 0.59340 16.58353 0.010514 0.004179 0.019159 5.41736 8.77240 14.18183 -0.006209 0.011862 -0.000485 4.67828 5.54369 16.58353 0.010514 0.004179 0.019159 1.81213 3.82210 14.18183 -0.006209 0.011862 -0.000485 1.81902 5.23398 16.61059 -0.005197 -0.007721 0.006958 4.87657 4.56663 13.92559 0.015454 0.005773 -0.017288 5.42425 0.28368 16.61059 -0.005197 -0.007721 0.006958 1.27134 9.51692 13.92559 0.015454 0.005773 -0.017288 0.50773 7.69848 15.88018 0.007125 0.007891 0.018001 6.71525 1.89111 14.60058 0.012513 0.001456 -0.001355 4.11297 2.74819 15.88018 0.007125 0.007891 0.018001 3.11001 6.84140 14.60058 0.012513 0.001456 -0.001355 1.29654 0.58538 20.65738 -0.006575 -0.004311 0.002869 1.29258 7.87676 22.00797 -0.001267 0.022922 0.011058 4.90177 5.53568 20.65738 -0.006575 -0.004311 0.002869 4.89781 2.92646 22.00797 -0.001267 0.022922 0.011058 1.82491 5.51603 20.79762 -0.030635 -0.040408 -0.009740 1.85968 2.91939 21.97618 0.015763 -0.001729 0.024764 5.43015 0.56574 20.79762 -0.030635 -0.040408 -0.009740 5.46492 7.86968 21.97618 0.015763 -0.001729 0.024764 3.49379 5.08735 23.16890 -0.011155 0.010435 -0.003297 3.31784 3.37125 19.40328 -0.009643 -0.000115 -0.002264 7.09902 0.13705 23.16890 -0.011155 0.010435 -0.003297 6.92307 8.32155 19.40328 -0.009643 -0.000115 -0.002264 0.89810 1.34863 17.17256 0.016620 -0.015641 -0.001365 5.74863 8.23261 13.34889 -0.004867 0.011361 0.003787 4.50333 6.29893 17.17256 0.016620 -0.015641 -0.001365 2.14339 3.28232 13.34889 -0.004867 0.011361 0.003787 1.79840 0.08395 16.99331 -0.002121 0.013408 -0.013851 4.72389 9.40980 13.87391 0.007603 -0.001793 0.009443 5.40364 5.03425 16.99331 -0.002121 0.013408 -0.013851 1.11865 4.45951 13.87391 0.007603 -0.001793 0.009443 1.07127 4.65764 16.36919 0.009736 -0.012022 -0.028248 5.71758 5.11244 13.93863 0.021773 -0.003742 -0.003496 4.67650 9.60793 16.36919 0.009736 -0.012022 -0.028248 2.11234 0.16215 13.93863 0.021773 -0.003742 -0.003496 1.44223 6.14578 16.49815 0.002684 -0.014548 -0.003031 4.95941 3.82232 13.25727 0.011049 -0.000215 0.010377 5.04747 1.19548 16.49815 0.002684 -0.014548 -0.003031 1.35418 8.77261 13.25727 0.011049 -0.000215 0.010377 1.36123 7.94390 15.45076 0.000869 -0.009947 0.011467 6.10459 2.00284 13.77031 -0.006478 0.006290 0.006549 4.96646 2.99360 15.45076 0.000869 -0.009947 0.011467 2.49935 6.95313 13.77031 -0.006478 0.006290 0.006549 0.14807 7.02399 15.16949 -0.008205 -0.007171 -0.002514 0.33942 2.36708 14.39110 -0.006172 0.001581 0.001830 3.75331 2.07370 15.16949 -0.008205 -0.007171 -0.002514 3.94466 7.31738 14.39110 -0.006172 0.001581 0.001830 1.14090 1.18002 19.86327 -0.000033 -0.006215 -0.009598 1.28246 6.93891 21.67228 -0.011180 0.009289 -0.001140 4.74613 6.13031 19.86327 -0.000033 -0.006215 -0.009598 4.88770 1.98861 21.67228 -0.011180 0.009289 -0.001140 2.12892 0.07044 20.46720 -0.008431 -0.005786 -0.016154 2.13440 8.21061 21.59080 -0.000700 -0.003781 -0.016629 5.73415 5.02074 20.46720 -0.008431 -0.005786 -0.016154 5.73964 3.26032 21.59080 -0.000700 -0.003781 -0.016629 1.01094 4.98048 20.57180 -0.007292 -0.004782 -0.011458 1.02461 3.20202 21.51397 -0.011283 0.038093 0.027069 4.61617 0.03019 20.57180 -0.007292 -0.004782 -0.011458 4.62984 8.15232 21.51397 -0.011283 0.038093 0.027069 1.99299 6.11609 19.98675 -0.018523 0.010209 -0.032900 1.87570 1.96005 21.73441 -0.004636 0.000159 -0.031073 5.59822 1.16580 19.98675 -0.018523 0.010209 -0.032900 5.48094 6.91035 21.73441 -0.004636 0.000159 -0.031073 2.78811 5.70733 23.42058 -0.008233 0.015873 0.006055 2.48625 3.15936 18.91435 0.010859 0.002122 -0.003255 6.39335 0.75703 23.42058 -0.008233 0.015873 0.006055 6.09149 8.10966 18.91435 0.010859 0.002122 -0.003255 -0.05103 9.37564 23.87897 -0.009005 0.003050 0.001731 0.49155 7.97595 18.90596 0.008657 0.010599 0.005164 3.55421 4.42534 23.87897 -0.009005 0.003050 0.001731 4.09678 3.02565 18.90596 0.008657 0.010599 0.005164 ----------------------------------------------------------------------------------- total drift: 0.001635 -0.001316 -0.000884 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7505254275 eV energy without entropy= -504.7505254263 energy(sigma->0) = -504.75052543 d Force = 0.5983308E-03[ 0.509E-03, 0.688E-03] d Energy = 0.5987313E-03-0.401E-06 d Force = 0.6212464E+00[ 0.621E+00, 0.621E+00] d Ewald = 0.6212467E+00-0.292E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000599 1 .order -0.000598 -0.000688 -0.000509 (g-gl).g = 0.301E-02 g.g = 0.301E-02 gl.gl = 0.727E-02 g(Force) = 0.301E-02 g(Stress)= 0.000E+00 ortho = 0.589E-04 gamma = 0.41378 trial = 0.22629 opt step = 0.87119 (harmonic = 0.87119) maximal distance =0.00194509 next E = -504.751250 (d E = -0.00132) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5014070E-03 (-0.2336966E-01) number of electron 319.9999980 magnetization augmentation part 24.2949983 magnetization free energy = -0.499441110386E+03 energy without entropy= -0.499441110385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4333882E-03 (-0.5290859E-03) number of electron 319.9999980 magnetization augmentation part 24.2958266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2159 1.2159 free energy = -0.499441543774E+03 energy without entropy= -0.499441543773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5189318E-04 (-0.1694990E-04) number of electron 319.9999980 magnetization augmentation part 24.2952735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 1.0546 1.8316 free energy = -0.499441491881E+03 energy without entropy= -0.499441491880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6777478E-05 (-0.5430572E-05) number of electron 319.9999980 magnetization augmentation part 24.2952735 magnetization free energy = -0.499441485104E+03 energy without entropy= -0.499441485103E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6292 2 -41.6292 3 -44.6137 4 -44.6137 5-100.0778 6 -96.0183 7-100.0778 8 -96.0183 9 -79.8437 10 -75.6720 11 -79.8437 12 -75.6720 13 -80.1761 14 -75.3036 15 -80.1761 16 -75.3036 17 -79.4070 18 -76.1423 19 -79.4070 20 -76.1423 21 -79.7640 22 -75.9182 23 -79.7640 24 -75.9182 25 -78.5361 26 -77.0649 27 -78.5361 28 -77.0649 29 -78.3297 30 -76.6919 31 -78.3297 32 -76.6919 33 -77.5126 34 -77.2401 35 -77.5126 36 -77.2401 37 -80.7649 38 -80.7541 39 -80.7649 40 -80.7541 41 -80.7366 42 -80.5672 43 -80.7366 44 -80.5672 45 -81.6569 46 -79.8857 47 -81.6569 48 -79.8857 49 -42.4748 50 -39.3309 51 -42.4748 52 -39.3309 53 -42.3300 54 -40.5267 55 -42.3300 56 -40.5267 57 -42.2551 58 -39.8406 59 -42.2551 60 -39.8406 61 -41.6724 62 -39.7743 63 -41.6724 64 -39.7743 65 -41.3361 66 -39.7264 67 -41.3361 68 -39.7264 69 -40.0051 70 -40.9603 71 -40.0051 72 -40.9603 73 -43.8088 74 -44.1588 75 -43.8088 76 -44.1588 77 -44.1093 78 -44.1880 79 -44.1093 80 -44.1880 81 -44.0710 82 -44.0562 83 -44.0710 84 -44.0562 85 -43.4626 86 -44.0905 87 -43.4626 88 -44.0905 89 -45.5149 90 -43.2510 91 -45.5149 92 -43.2510 93 -45.4753 94 -43.2405 95 -45.4753 96 -43.2405 E-fermi : -1.7195 XC(G=0): -4.2409 alpha+bet : -3.1374 Fermi energy: -1.7195394310 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5140 2.00000 2 -28.4961 2.00000 3 -26.3635 2.00000 4 -26.3537 2.00000 5 -25.7436 2.00000 6 -25.6550 2.00000 7 -25.5384 2.00000 8 -25.4605 2.00000 9 -25.4245 2.00000 10 -25.2016 2.00000 11 -25.0781 2.00000 12 -25.0289 2.00000 13 -24.6103 2.00000 14 -24.6023 2.00000 15 -24.4252 2.00000 16 -24.4029 2.00000 17 -24.3852 2.00000 18 -24.3628 2.00000 19 -24.3125 2.00000 20 -24.3034 2.00000 21 -24.1316 2.00000 22 -24.0336 2.00000 23 -23.2953 2.00000 24 -23.2730 2.00000 25 -23.0623 2.00000 26 -23.0619 2.00000 27 -22.1408 2.00000 28 -22.1401 2.00000 29 -21.8054 2.00000 30 -21.7957 2.00000 31 -21.5965 2.00000 32 -21.5149 2.00000 33 -21.3309 2.00000 34 -21.2161 2.00000 35 -20.3648 2.00000 36 -20.3075 2.00000 37 -20.2630 2.00000 38 -20.2319 2.00000 39 -20.0936 2.00000 40 -20.0149 2.00000 41 -14.8391 2.00000 42 -14.4428 2.00000 43 -14.2185 2.00000 44 -14.1952 2.00000 45 -13.8669 2.00000 46 -13.7378 2.00000 47 -13.4864 2.00000 48 -13.1362 2.00000 49 -12.9801 2.00000 50 -12.8542 2.00000 51 -12.8471 2.00000 52 -12.8314 2.00000 53 -12.6083 2.00000 54 -12.5882 2.00000 55 -12.0708 2.00000 56 -11.8316 2.00000 57 -11.7634 2.00000 58 -11.6216 2.00000 59 -11.5679 2.00000 60 -11.3417 2.00000 61 -11.3098 2.00000 62 -11.2223 2.00000 63 -10.9807 2.00000 64 -10.8032 2.00000 65 -10.7603 2.00000 66 -10.7380 2.00000 67 -10.6773 2.00000 68 -10.6409 2.00000 69 -10.5966 2.00000 70 -10.4909 2.00000 71 -10.4167 2.00000 72 -10.2551 2.00000 73 -10.1618 2.00000 74 -10.0551 2.00000 75 -10.0395 2.00000 76 -10.0319 2.00000 77 -9.9707 2.00000 78 -9.7544 2.00000 79 -9.7510 2.00000 80 -9.7470 2.00000 81 -9.7245 2.00000 82 -9.6202 2.00000 83 -9.6062 2.00000 84 -9.4880 2.00000 85 -9.1704 2.00000 86 -8.8827 2.00000 87 -8.7125 2.00000 88 -8.6997 2.00000 89 -8.5085 2.00000 90 -8.4892 2.00000 91 -8.4813 2.00000 92 -8.3682 2.00000 93 -8.3492 2.00000 94 -8.3348 2.00000 95 -8.2042 2.00000 96 -8.1319 2.00000 97 -8.0891 2.00000 98 -8.0409 2.00000 99 -7.9726 2.00000 100 -7.9656 2.00000 101 -7.9123 2.00000 102 -7.9045 2.00000 103 -7.8878 2.00000 104 -7.8495 2.00000 105 -7.8216 2.00000 106 -7.7871 2.00000 107 -7.7593 2.00000 108 -7.7244 2.00000 109 -7.7185 2.00000 110 -7.5279 2.00000 111 -7.4826 2.00000 112 -7.4502 2.00000 113 -7.4427 2.00000 114 -7.2884 2.00000 115 -7.1103 2.00000 116 -6.9184 2.00000 117 -6.8079 2.00000 118 -6.7551 2.00000 119 -6.7529 2.00000 120 -6.7069 2.00000 121 -6.7035 2.00000 122 -6.6778 2.00000 123 -6.4624 2.00000 124 -6.4539 2.00000 125 -6.3329 2.00000 126 -6.3213 2.00000 127 -6.2330 2.00000 128 -6.2233 2.00000 129 -6.1778 2.00000 130 -6.0369 2.00000 131 -6.0241 2.00000 132 -5.9743 2.00000 133 -5.3715 2.00000 134 -5.2795 2.00000 135 -5.2644 2.00000 136 -5.1827 2.00000 137 -4.9718 2.00000 138 -4.9061 2.00000 139 -4.8012 2.00000 140 -4.7393 2.00000 141 -4.4701 2.00000 142 -4.4617 2.00000 143 -4.3997 2.00000 144 -4.2549 2.00000 145 -4.2507 2.00000 146 -4.1213 2.00000 147 -3.9146 2.00000 148 -3.8855 2.00000 149 -3.8095 2.00000 150 -3.7848 2.00000 151 -3.6921 2.00000 152 -3.6715 2.00000 153 -3.5965 2.00000 154 -3.4379 2.00000 155 -2.4337 2.00000 156 -2.3710 2.00000 157 -2.2334 2.00000 158 -2.1292 2.00000 159 -1.9448 2.00000 160 -1.9227 2.00000 161 -1.5205 0.00000 162 -0.2974 0.00000 163 -0.0125 0.00000 164 0.3390 0.00000 165 1.0299 0.00000 166 1.2512 0.00000 167 1.4882 0.00000 168 1.8233 0.00000 169 1.9446 0.00000 170 1.9721 0.00000 171 2.0008 0.00000 172 2.2238 0.00000 173 2.4508 0.00000 174 2.4985 0.00000 175 2.6936 0.00000 176 2.7598 0.00000 177 2.8531 0.00000 178 2.9446 0.00000 179 2.9655 0.00000 180 2.9850 0.00000 181 3.0259 0.00000 182 3.1618 0.00000 183 3.1757 0.00000 184 3.2785 0.00000 185 3.3637 0.00000 186 3.5107 0.00000 187 3.5593 0.00000 188 3.7341 0.00000 189 3.7594 0.00000 190 3.7741 0.00000 191 3.8037 0.00000 192 3.9376 0.00000 193 4.1342 0.00000 194 4.1345 0.00000 195 4.1456 0.00000 196 4.2257 0.00000 197 4.3265 0.00000 198 4.4494 0.00000 199 4.5185 0.00000 200 4.5856 0.00000 201 4.7094 0.00000 202 4.9163 0.00000 203 4.9669 0.00000 204 5.0392 0.00000 205 5.1839 0.00000 206 5.2390 0.00000 207 5.2794 0.00000 208 5.2841 0.00000 209 5.3348 0.00000 210 5.3402 0.00000 211 5.4479 0.00000 212 5.5169 0.00000 213 5.5310 0.00000 214 5.5798 0.00000 215 5.6339 0.00000 216 5.6468 0.00000 217 5.7526 0.00000 218 5.7674 0.00000 219 5.7835 0.00000 220 5.8838 0.00000 221 5.8929 0.00000 222 5.9599 0.00000 223 5.9775 0.00000 224 6.0883 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5073 2.00000 2 -28.4983 2.00000 3 -26.3606 2.00000 4 -26.3557 2.00000 5 -25.7255 2.00000 6 -25.6824 2.00000 7 -25.5176 2.00000 8 -25.4795 2.00000 9 -25.3796 2.00000 10 -25.2686 2.00000 11 -25.0697 2.00000 12 -25.0460 2.00000 13 -24.6723 2.00000 14 -24.6596 2.00000 15 -24.4220 2.00000 16 -24.4184 2.00000 17 -24.4090 2.00000 18 -24.4072 2.00000 19 -24.2023 2.00000 20 -24.1719 2.00000 21 -24.1116 2.00000 22 -24.0377 2.00000 23 -23.2906 2.00000 24 -23.2793 2.00000 25 -23.0625 2.00000 26 -23.0623 2.00000 27 -22.1375 2.00000 28 -22.1368 2.00000 29 -21.8342 2.00000 30 -21.8326 2.00000 31 -21.5530 2.00000 32 -21.5114 2.00000 33 -21.2917 2.00000 34 -21.2380 2.00000 35 -20.3447 2.00000 36 -20.3123 2.00000 37 -20.2707 2.00000 38 -20.2585 2.00000 39 -20.0672 2.00000 40 -20.0284 2.00000 41 -14.8160 2.00000 42 -14.6409 2.00000 43 -14.2133 2.00000 44 -14.2010 2.00000 45 -13.8728 2.00000 46 -13.7921 2.00000 47 -13.3431 2.00000 48 -13.2851 2.00000 49 -13.0903 2.00000 50 -13.0274 2.00000 51 -12.7987 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----------------------------------------------------------------------------------------------- -.718E+00 0.322E+02 0.154E+03 0.213E-13 -.101E-11 0.116E-11 0.745E+00 -.322E+02 -.154E+03 -.149E-01 -.175E-01 0.629E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93363 9.79651 15.12775 0.012462 -0.008283 0.005681 3.32840 4.84622 15.12775 0.012462 -0.008283 0.005681 6.98706 9.12505 21.23143 -0.013605 -0.000111 -0.002041 3.38183 4.17476 21.23143 -0.013605 -0.000111 -0.002041 3.26355 8.21165 19.01214 0.027612 0.081418 -0.023564 3.79078 1.49137 12.62253 -0.015412 0.068503 0.028176 6.86879 3.26136 19.01214 0.027612 0.081418 -0.023564 0.18554 6.44167 12.62253 -0.015412 0.068503 0.028176 0.90252 2.47587 18.77747 -0.018181 0.000575 0.012774 6.28342 7.35496 12.28009 0.026048 -0.017510 0.008407 4.50776 7.42616 18.77747 -0.018181 0.000575 0.012774 2.67818 2.40467 12.28009 0.026048 -0.017510 0.008407 3.36874 8.76858 20.48045 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0.005905 1.27183 9.51694 13.92523 0.032253 0.020607 -0.007970 0.50760 7.69788 15.87940 0.004850 0.045045 0.073162 6.71577 1.89089 14.60020 -0.009864 -0.016395 0.017857 4.11283 2.74759 15.87940 0.004850 0.045045 0.073162 3.11053 6.84119 14.60020 -0.009864 -0.016395 0.017857 1.29666 0.58446 20.65750 -0.035608 0.029775 -0.015506 1.29191 7.87753 22.00868 -0.011484 -0.000837 0.008667 4.90190 5.53475 20.65750 -0.035608 0.029775 -0.015506 4.89715 2.92724 22.00868 -0.011484 -0.000837 0.008667 1.82332 5.51559 20.79601 0.024155 -0.003803 0.012547 1.85959 2.91874 21.97667 0.023925 0.009682 0.026562 5.42855 0.56530 20.79601 0.024155 -0.003803 0.012547 5.46483 7.86903 21.97667 0.023925 0.009682 0.026562 3.49283 5.08794 23.16895 -0.012050 0.006293 0.001169 3.31790 3.37152 19.40340 0.008837 -0.009079 -0.014143 7.09806 0.13765 23.16895 -0.012050 0.006293 0.001169 6.92314 8.32181 19.40340 0.008837 -0.009079 -0.014143 0.89929 1.34806 17.17327 0.008401 0.009715 0.015300 5.74855 8.23286 13.34839 -0.005230 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-0.030722 5.48143 6.91026 21.73319 -0.010219 -0.004535 -0.032724 2.78799 5.70877 23.42111 -0.006225 0.013762 0.005659 2.48682 3.15950 18.91363 0.013063 0.002664 -0.001667 6.39322 0.75847 23.42111 -0.006225 0.013762 0.005659 6.09206 8.10980 18.91363 0.013063 0.002664 -0.001667 -0.05196 9.37621 23.87919 -0.010051 0.008301 -0.003213 0.49267 7.97670 18.90639 -0.011020 0.017184 0.015062 3.55327 4.42591 23.87919 -0.010051 0.008301 -0.003213 4.09790 3.02641 18.90639 -0.011020 0.017184 0.015062 ----------------------------------------------------------------------------------- total drift: 0.011688 -0.009681 -0.003388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7512006156 eV energy without entropy= -504.7512006143 energy(sigma->0) = -504.75120061 d Force = 0.6512914E-03[-0.148E-03, 0.145E-02] d Energy = 0.6751881E-03-0.239E-04 d Force = 0.1769452E+01[ 0.177E+01, 0.177E+01] d Ewald = 0.1769451E+01 0.856E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4194546E-03 (-0.9526162E-03) number of electron 319.9999980 magnetization augmentation part 24.2950758 magnetization free energy = -0.499441911336E+03 energy without entropy= -0.499441911334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1644787E-04 (-0.1979311E-04) number of electron 319.9999980 magnetization augmentation part 24.2951643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1302 1.1302 free energy = -0.499441927784E+03 energy without entropy= -0.499441927782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1265136E-05 (-0.4492821E-06) number of electron 319.9999980 magnetization augmentation part 24.2951643 magnetization free energy = -0.499441926519E+03 energy without entropy= -0.499441926517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6298 2 -41.6298 3 -44.6140 4 -44.6140 5-100.0778 6 -96.0177 7-100.0778 8 -96.0177 9 -79.8443 10 -75.6729 11 -79.8443 12 -75.6729 13 -80.1761 14 -75.3016 15 -80.1761 16 -75.3016 17 -79.4104 18 -76.1434 19 -79.4104 20 -76.1434 21 -79.7632 22 -75.9176 23 -79.7632 24 -75.9176 25 -78.5374 26 -77.0654 27 -78.5374 28 -77.0654 29 -78.3311 30 -76.6907 31 -78.3311 32 -76.6907 33 -77.5145 34 -77.2393 35 -77.5145 36 -77.2393 37 -80.7650 38 -80.7556 39 -80.7650 40 -80.7556 41 -80.7341 42 -80.5671 43 -80.7341 44 -80.5671 45 -81.6565 46 -79.8864 47 -81.6565 48 -79.8864 49 -42.4768 50 -39.3300 51 -42.4768 52 -39.3300 53 -42.3325 54 -40.5275 55 -42.3325 56 -40.5275 57 -42.2565 58 -39.8401 59 -42.2565 60 -39.8401 61 -41.6738 62 -39.7737 63 -41.6738 64 -39.7737 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-0.028869 5.48150 6.91023 21.73282 -0.011302 -0.002452 -0.032069 2.78794 5.70912 23.42124 -0.005424 0.012883 0.005414 2.48699 3.15954 18.91347 0.012399 0.002232 -0.002215 6.39318 0.75883 23.42124 -0.005424 0.012883 0.005414 6.09222 8.10984 18.91347 0.012399 0.002232 -0.002215 -0.05219 9.37635 23.87922 -0.010268 0.008719 -0.003429 0.49288 7.97692 18.90653 -0.010458 0.016273 0.014304 3.55304 4.42606 23.87922 -0.010268 0.008719 -0.003429 4.09811 3.02663 18.90653 -0.010458 0.016273 0.014304 ----------------------------------------------------------------------------------- total drift: 0.001408 -0.002100 -0.001316 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7515675140 eV energy without entropy= -504.7515675127 energy(sigma->0) = -504.75156751 d Force = 0.3616770E-03[ 0.353E-03, 0.371E-03] d Energy = 0.3668985E-03-0.522E-05 d Force = 0.3460379E+00[ 0.346E+00, 0.346E+00] d Ewald = 0.3460384E+00-0.502E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000367 1 .order -0.000362 -0.000371 -0.000353 (g-gl).g = 0.643E-02 g.g = 0.616E-02 gl.gl = 0.301E-02 g(Force) = 0.616E-02 g(Stress)= 0.000E+00 ortho =-0.230E-03 gamma = 2.13407 trial = 0.06536 opt step = 0.26143 (harmonic = 1.34823) maximal distance =0.00141918 next E = -504.755024 (d E = -0.00382) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1003446E-02 (-0.8475775E-02) number of electron 319.9999980 magnetization augmentation part 24.2945528 magnetization free energy = -0.499442931229E+03 energy without entropy= -0.499442931228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1379822E-03 (-0.1671022E-03) number of electron 319.9999980 magnetization augmentation part 24.2947595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 1.1659 free energy = -0.499443069212E+03 energy without entropy= -0.499443069210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1338582E-04 (-0.4055548E-05) number of electron 319.9999980 magnetization augmentation part 24.2947533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 1.0534 1.9908 free energy = -0.499443055826E+03 energy without entropy= -0.499443055824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2890742E-05 (-0.2112491E-05) number of electron 319.9999980 magnetization augmentation part 24.2947533 magnetization free energy = -0.499443052935E+03 energy without entropy= -0.499443052934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6338 2 -41.6338 3 -44.6130 4 -44.6130 5-100.0795 6 -96.0193 7-100.0795 8 -96.0193 9 -79.8454 10 -75.6754 11 -79.8454 12 -75.6754 13 -80.1748 14 -75.2980 15 -80.1748 16 -75.2980 17 -79.4190 18 -76.1477 19 -79.4190 20 -76.1477 21 -79.7617 22 -75.9195 23 -79.7617 24 -75.9195 25 -78.5430 26 -77.0683 27 -78.5430 28 -77.0683 29 -78.3351 30 -76.6918 31 -78.3351 32 -76.6918 33 -77.5203 34 -77.2405 35 -77.5203 36 -77.2405 37 -80.7641 38 -80.7551 39 -80.7641 40 -80.7551 41 -80.7302 42 -80.5651 43 -80.7302 44 -80.5651 45 -81.6548 46 -79.8873 47 -81.6548 48 -79.8873 49 -42.4829 50 -39.3308 51 -42.4829 52 -39.3308 53 -42.3404 54 -40.5322 55 -42.3404 56 -40.5322 57 -42.2604 58 -39.8407 59 -42.2604 60 -39.8407 61 -41.6800 62 -39.7743 63 -41.6800 64 -39.7743 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----------------------------------------------------------------------------------------------- -.868E+00 0.321E+02 0.155E+03 0.483E-12 -.391E-13 0.124E-11 0.882E+00 -.321E+02 -.154E+03 -.824E-02 0.106E-01 -.532E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93425 9.79554 15.12867 0.016646 -0.001749 -0.003339 3.32901 4.84525 15.12867 0.016646 -0.001749 -0.003339 6.98613 9.12501 21.23159 -0.013866 0.005056 -0.002251 3.38090 4.17471 21.23159 -0.013866 0.005056 -0.002251 3.26414 8.21219 19.01177 0.016451 0.021955 0.025457 3.79055 1.49170 12.62293 -0.002915 0.029866 -0.011306 6.86938 3.26190 19.01177 0.016451 0.021955 0.025457 0.18532 6.44200 12.62293 -0.002915 0.029866 -0.011306 0.90263 2.47554 18.77791 -0.011870 0.008111 0.007901 6.28344 7.35524 12.28004 0.019795 -0.010239 0.012760 4.50786 7.42583 18.77791 -0.011870 0.008111 0.007901 2.67821 2.40494 12.28004 0.019795 -0.010239 0.012760 3.36863 8.76852 20.48108 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0.005407 1.27267 9.51723 13.92481 0.024953 0.017078 0.000457 0.50754 7.69793 15.87964 0.003053 0.049808 0.076807 6.71609 1.89050 14.60010 -0.012746 -0.017940 0.022430 4.11277 2.74764 15.87964 0.003053 0.049808 0.076807 3.11086 6.84079 14.60010 -0.012746 -0.017940 0.022430 1.29632 0.58403 20.65740 -0.022834 0.021619 -0.017829 1.29119 7.87819 22.00941 -0.002957 -0.005991 -0.000181 4.90156 5.53433 20.65740 -0.022834 0.021619 -0.017829 4.89643 2.92790 22.00941 -0.002957 -0.005991 -0.000181 1.82224 5.51516 20.79478 0.029405 0.008846 0.008272 1.85982 2.91830 21.97744 0.010827 0.009183 0.014227 5.42748 0.56486 20.79478 0.029405 0.008846 0.008272 5.46505 7.86859 21.97744 0.010827 0.009183 0.014227 3.49185 5.08853 23.16901 -0.014570 0.006679 0.003111 3.31807 3.37163 19.40332 0.011415 -0.005967 -0.007983 7.09708 0.13824 23.16901 -0.014570 0.006679 0.003111 6.92330 8.32192 19.40332 0.011415 -0.005967 -0.007983 0.90042 1.34768 17.17407 0.003566 0.019118 0.020064 5.74842 8.23329 13.34827 -0.005032 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15.17111 -0.021110 -0.038512 -0.041344 0.33923 2.36710 14.39115 0.016618 0.012581 -0.007205 3.75301 2.07476 15.17111 -0.021110 -0.038512 -0.041344 3.94447 7.31739 14.39115 0.016618 0.012581 -0.007205 1.14137 1.17864 19.86253 -0.005066 -0.014202 0.009353 1.28060 6.94073 21.67215 -0.017493 0.011360 0.006431 4.74661 6.12893 19.86253 -0.005066 -0.014202 0.009353 4.88583 1.99044 21.67215 -0.017493 0.011360 0.006431 2.12738 0.06823 20.46583 0.010077 -0.016172 -0.009539 2.13282 8.21067 21.59140 0.013437 0.010227 -0.019166 5.73262 5.01853 20.46583 0.010077 -0.016172 -0.009539 5.73805 3.26037 21.59140 0.013437 0.010227 -0.019166 1.00923 4.98036 20.57030 -0.053037 -0.031987 -0.025318 1.02476 3.20427 21.51640 -0.002422 0.019475 0.031721 4.61447 0.03007 20.57030 -0.053037 -0.031987 -0.025318 4.62999 8.15457 21.51640 -0.002422 0.019475 0.031721 1.99044 6.11693 19.98474 -0.018398 -0.004107 -0.021953 1.87649 1.95984 21.73172 -0.014821 0.004185 -0.030109 5.59567 1.16663 19.98474 -0.018398 -0.004107 -0.021953 5.48172 6.91013 21.73172 -0.014821 0.004185 -0.030109 2.78780 5.71019 23.42164 -0.003457 0.010801 0.004758 2.48748 3.15966 18.91298 0.010195 0.001137 -0.003762 6.39304 0.75989 23.42164 -0.003457 0.010801 0.004758 6.09271 8.10996 18.91298 0.010195 0.001137 -0.003762 -0.05290 9.37680 23.87933 -0.010887 0.010777 -0.005152 0.49350 7.97757 18.90695 -0.008966 0.013527 0.012135 3.55234 4.42650 23.87933 -0.010887 0.010777 -0.005152 4.09873 3.02728 18.90695 -0.008966 0.013527 0.012135 ----------------------------------------------------------------------------------- total drift: 0.005231 -0.002315 -0.005506 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7524688318 eV energy without entropy= -504.7524688305 energy(sigma->0) = -504.75246883 d Force = 0.8994730E-03[ 0.741E-03, 0.106E-02] d Energy = 0.9013178E-03-0.184E-05 d Force = 0.1039828E+01[ 0.104E+01, 0.104E+01] d Ewald = 0.1039827E+01 0.506E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8799448E-03 (-0.3412081E-01) number of electron 319.9999979 magnetization augmentation part 24.2935340 magnetization free energy = -0.499443935771E+03 energy without entropy= -0.499443935769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5720667E-03 (-0.6835685E-03) number of electron 319.9999979 magnetization augmentation part 24.2939613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 1.1611 free energy = -0.499444507837E+03 energy without entropy= -0.499444507836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5687152E-04 (-0.1578695E-04) number of electron 319.9999979 magnetization augmentation part 24.2939302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 1.0483 1.9893 free energy = -0.499444450966E+03 energy without entropy= -0.499444450964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1293985E-04 (-0.9018936E-05) number of electron 319.9999979 magnetization augmentation part 24.2940012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 2.3099 1.0159 1.0159 free energy = -0.499444438026E+03 energy without entropy= -0.499444438025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 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-.497E+01 0.395E+02 -.253E+02 0.101E+01 -.631E+01 0.271E+01 0.394E+01 -.903E-04 0.622E-04 -.179E-02 ----------------------------------------------------------------------------------------------- -.108E+01 0.320E+02 0.155E+03 -.561E-12 0.391E-12 -.475E-11 0.110E+01 -.320E+02 -.155E+03 -.106E-01 -.112E-01 -.955E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93517 9.79409 15.13006 0.022944 0.007999 -0.015689 3.32994 4.84379 15.13006 0.022944 0.007999 -0.015689 6.98474 9.12495 21.23183 -0.014412 0.012800 -0.002325 3.37950 4.17465 21.23183 -0.014412 0.012800 -0.002325 3.26503 8.21300 19.01122 -0.000983 -0.069809 0.100754 3.79021 1.49221 12.62353 0.016064 -0.030061 -0.071646 6.87027 3.26271 19.01122 -0.000983 -0.069809 0.100754 0.18498 6.44250 12.62353 0.016064 -0.030061 -0.071646 0.90279 2.47505 18.77857 -0.002898 0.020074 -0.000179 6.28349 7.35565 12.27995 0.012780 -0.000184 0.020928 4.50803 7.42534 18.77857 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0.027402 -0.012295 -0.007488 2.49850 6.95320 13.77169 0.000184 -0.000266 -0.003360 0.14734 7.02543 15.17185 -0.020411 -0.042398 -0.046598 0.33926 2.36725 14.39112 0.017096 0.010845 -0.008828 3.75258 2.07514 15.17185 -0.020411 -0.042398 -0.046598 3.94450 7.31754 14.39112 0.017096 0.010845 -0.008828 1.14171 1.17749 19.86212 -0.013577 -0.007905 0.008082 1.27915 6.94214 21.67210 -0.021434 0.007594 0.009826 4.74694 6.12779 19.86212 -0.013577 -0.007905 0.008082 4.88438 1.99185 21.67210 -0.021434 0.007594 0.009826 2.12648 0.06649 20.46470 0.000316 -0.009625 0.002129 2.13188 8.21078 21.59159 0.008951 0.013700 -0.014050 5.73172 5.01679 20.46470 0.000316 -0.009625 0.002129 5.73711 3.26049 21.59159 0.008951 0.013700 -0.014050 1.00754 4.97997 20.56899 -0.058582 -0.035126 -0.024999 1.02469 3.20616 21.51834 0.018738 0.001460 0.042940 4.61278 0.02968 20.56899 -0.058582 -0.035126 -0.024999 4.62993 8.15645 21.51834 0.018738 0.001460 0.042940 1.98845 6.11753 19.98303 -0.015311 -0.014120 -0.008730 1.87693 1.95964 21.72952 -0.021780 0.017455 -0.025998 5.59369 1.16724 19.98303 -0.015311 -0.014120 -0.008730 5.48216 6.90994 21.72952 -0.021780 0.017455 -0.025998 2.78752 5.71232 23.42243 0.000507 0.006416 0.003297 2.48847 3.15990 18.91201 0.006096 -0.001014 -0.006715 6.39276 0.76202 23.42243 0.000507 0.006416 0.003297 6.09370 8.11019 18.91201 0.006096 -0.001014 -0.006715 -0.05430 9.37769 23.87954 -0.012185 0.014546 -0.008052 0.49475 7.97888 18.90780 -0.006104 0.008062 0.007919 3.55094 4.42740 23.87954 -0.012185 0.014546 -0.008052 4.09998 3.02858 18.90780 -0.006104 0.008062 0.007919 ----------------------------------------------------------------------------------- total drift: 0.003897 -0.000480 -0.005613 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7533950962 eV energy without entropy= -504.7533950951 energy(sigma->0) = -504.75339510 d Force = 0.9165235E-03[ 0.351E-03, 0.148E-02] d Energy = 0.9262644E-03-0.974E-05 d Force = 0.2087361E+01[ 0.209E+01, 0.208E+01] d Ewald = 0.2087363E+01-0.190E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1253581E-02 (-0.5355195E-02) number of electron 319.9999979 magnetization augmentation part 24.2934732 magnetization free energy = -0.499445691607E+03 energy without entropy= -0.499445691606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1035510E-03 (-0.1183614E-03) number of electron 319.9999979 magnetization augmentation part 24.2931845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0741 1.0741 free energy = -0.499445795158E+03 energy without entropy= -0.499445795157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7675630E-05 (-0.2850463E-05) number of electron 319.9999979 magnetization augmentation part 24.2931845 magnetization free energy = -0.499445787482E+03 energy without entropy= -0.499445787481E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6097 4 -44.6097 5-100.0822 6 -96.0241 7-100.0822 8 -96.0241 9 -79.8473 10 -75.6821 11 -79.8473 12 -75.6821 13 -80.1773 14 -75.2968 15 -80.1773 16 -75.2968 17 -79.4310 18 -76.1583 19 -79.4310 20 -76.1583 21 -79.7565 22 -75.9241 23 -79.7565 24 -75.9241 25 -78.5539 26 -77.0792 27 -78.5539 28 -77.0792 29 -78.3452 30 -76.6929 31 -78.3452 32 -76.6929 33 -77.5333 34 -77.2432 35 -77.5333 36 -77.2432 37 -80.7623 38 -80.7567 39 -80.7623 40 -80.7567 41 -80.7141 42 -80.5618 43 -80.7141 44 -80.5618 45 -81.6491 46 -79.8890 47 -81.6491 48 -79.8890 49 -42.4915 50 -39.3403 51 -42.4915 52 -39.3403 53 -42.3544 54 -40.5436 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325.48956 Hartree 83325.04356 83666.33734-77702.36078 -212.93684 182.48514 189.97398 E(xc) -1470.76414 -1470.05415 -1473.88694 -0.85226 0.87675 0.89958 Local ************************158806.32151 578.13506 -504.70540 -489.48447 n-local -843.03209 -835.54649 -856.93615 -3.23728 0.36903 1.09085 augment 207.33339 208.57352 220.04687 1.93959 -1.91785 -1.59205 Kinetic 6071.19400 6076.01888 6267.22703 32.88379 -28.47419 -27.64719 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66177 -6.39225 -5.81511 0.04585 -0.17613 0.04031 ------------------------------------------------------------------------------------- Total 3.51460 1.53365 -3.48568 0.17117 0.35044 -1.22943 in kB 3.03381 1.32385 -3.00885 0.14776 0.30250 -1.06125 external pressure = 0.45 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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-.359E-03 0.173E-03 ----------------------------------------------------------------------------------------------- -.118E+01 0.316E+02 0.155E+03 0.711E-13 0.796E-12 0.274E-11 0.118E+01 -.316E+02 -.155E+03 0.511E-02 -.165E-01 -.104E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93565 9.79362 15.13045 0.023979 0.009280 -0.017875 3.33042 4.84333 15.13045 0.023979 0.009280 -0.017875 6.98415 9.12501 21.23190 -0.013248 0.015347 -0.003175 3.37891 4.17472 21.23190 -0.013248 0.015347 -0.003175 3.26534 8.21283 19.01169 -0.009135 -0.051278 0.069440 3.79020 1.49218 12.62326 0.011901 -0.007784 -0.051049 6.87058 3.26253 19.01169 -0.009135 -0.051278 0.069440 0.18496 6.44248 12.62326 0.011901 -0.007784 -0.051049 0.90283 2.47500 18.77880 0.006085 0.015602 0.000128 6.28359 7.35579 12.28007 0.013161 -0.001379 0.018014 4.50807 7.42530 18.77880 0.006085 0.015602 0.000128 2.67835 2.40550 12.28007 0.013161 -0.001379 0.018014 3.36840 8.76828 20.48190 -0.002256 -0.014204 -0.056016 3.90144 0.32243 11.78461 -0.010437 0.034860 0.037234 6.97364 3.81798 20.48190 -0.002256 -0.014204 -0.056016 0.29621 5.27272 11.78461 -0.010437 0.034860 0.037234 3.11040 9.35257 18.13658 0.009435 0.001997 0.006128 3.54088 0.99147 14.09659 -0.007944 -0.008282 0.001283 6.71563 4.40227 18.13658 0.009435 0.001997 0.006128 -0.06436 5.94177 14.09659 -0.007944 -0.008282 0.001283 2.10583 7.28983 18.97988 -0.002374 0.014182 0.001299 5.07849 2.28176 12.69385 -0.005941 -0.003908 0.000959 5.71106 2.33953 18.97988 -0.002374 0.014182 0.001299 1.47325 7.23206 12.69385 -0.005941 -0.003908 0.000959 1.07335 0.59216 16.58660 -0.005043 -0.004069 -0.011580 5.41786 8.77424 14.18357 0.013436 -0.026353 -0.040522 4.67859 5.54246 16.58660 -0.005043 -0.004069 -0.011580 1.81262 3.82395 14.18357 0.013436 -0.026353 -0.040522 1.81869 5.23019 16.61159 0.004621 -0.020402 0.001319 4.87972 4.56759 13.92404 0.008203 0.003375 0.009985 5.42393 0.27990 16.61159 0.004621 -0.020402 0.001319 1.27448 9.51788 13.92404 0.008203 0.003375 0.009985 0.50742 7.69841 15.88069 0.002431 0.043676 0.056646 6.71664 1.88956 14.60010 -0.007855 -0.011360 0.023296 4.11266 2.74812 15.88069 0.002431 0.043676 0.056646 3.11141 6.83985 14.60010 -0.007855 -0.011360 0.023296 1.29559 0.58325 20.65705 0.005422 0.000882 -0.015562 1.28978 7.87945 22.01081 0.013926 -0.005606 -0.014544 4.90083 5.53354 20.65705 0.005422 0.000882 -0.015562 4.89501 2.92915 22.01081 0.013926 -0.005606 -0.014544 1.82032 5.51447 20.79229 0.016355 0.014477 0.000309 1.86022 2.91747 21.97897 -0.006856 0.006557 -0.005666 5.42555 0.56418 20.79229 0.016355 0.014477 0.000309 5.46546 7.86776 21.97897 -0.006856 0.006557 -0.005666 3.48973 5.08979 23.16917 -0.016863 0.008736 0.001317 3.31851 3.37185 19.40317 0.008566 0.000335 0.004852 7.09497 0.13949 23.16917 -0.016863 0.008736 0.001317 6.92375 8.32214 19.40317 0.008566 0.000335 0.004852 0.90270 1.34714 17.17589 -0.002728 0.021522 0.016140 5.74812 8.23431 13.34831 -0.001427 0.015326 0.032670 4.50793 6.29744 17.17589 -0.002728 0.021522 0.016140 2.14289 3.28402 13.34831 -0.001427 0.015326 0.032670 1.80048 0.08435 16.99297 0.032693 -0.016275 -0.001516 4.72510 9.41092 13.87418 -0.003821 0.016424 0.010908 5.40571 5.03465 16.99297 0.032693 -0.016275 -0.001516 1.11986 4.46063 13.87418 -0.003821 0.016424 0.010908 1.07393 4.65448 16.35915 0.006406 -0.005822 -0.024551 5.72272 5.11126 13.93780 0.000897 -0.009350 -0.001853 4.67917 9.60477 16.35915 0.006406 -0.005822 -0.024551 2.11749 0.16097 13.93780 0.000897 -0.009350 -0.001853 1.44409 6.14217 16.49778 -0.004196 -0.007329 0.000479 4.96210 3.82054 13.25877 0.011322 0.003152 0.002062 5.04933 1.19187 16.49778 -0.004196 -0.007329 0.000479 1.35686 8.77084 13.25877 0.011322 0.003152 0.002062 1.36121 7.94342 15.45255 0.018869 -0.014550 -0.001305 6.10360 2.00293 13.77187 0.002107 -0.002821 -0.000974 4.96645 2.99312 15.45255 0.018869 -0.014550 -0.001305 2.49836 6.95322 13.77187 0.002107 -0.002821 -0.000974 0.14706 7.02528 15.17180 -0.013565 -0.030927 -0.033695 0.33939 2.36737 14.39106 0.005434 0.002934 -0.005267 3.75229 2.07499 15.17180 -0.013565 -0.030927 -0.033695 3.94462 7.31767 14.39106 0.005434 0.002934 -0.005267 1.14174 1.17703 19.86203 -0.015988 -0.002035 0.000377 1.27849 6.94269 21.67214 -0.021230 0.000997 0.008168 4.74697 6.12733 19.86203 -0.015988 -0.002035 0.000377 4.88373 1.99240 21.67214 -0.021230 0.000997 0.008168 2.12617 0.06581 20.46431 -0.006942 -0.003813 0.004591 2.13160 8.21092 21.59156 0.003136 0.011620 -0.010104 5.73140 5.01611 20.46431 -0.006942 -0.003813 0.004591 5.73684 3.26062 21.59156 0.003136 0.011620 -0.010104 1.00655 4.97960 20.56836 -0.036218 -0.021206 -0.018267 1.02480 3.20684 21.51932 0.018580 -0.001763 0.043013 4.61179 0.02931 20.56836 -0.036218 -0.021206 -0.018267 4.63003 8.15713 21.51932 0.018580 -0.001763 0.043013 1.98765 6.11765 19.98236 -0.012892 -0.014884 -0.007225 1.87694 1.95969 21.72856 -0.023510 0.021087 -0.024563 5.59288 1.16736 19.98236 -0.012892 -0.014884 -0.007225 5.48218 6.90998 21.72856 -0.023510 0.021087 -0.024563 2.78742 5.71311 23.42274 -0.000956 0.007122 0.003702 2.48886 3.15998 18.91162 0.007312 -0.000994 -0.006375 6.39266 0.76282 23.42274 -0.000956 0.007122 0.003702 6.09409 8.11027 18.91162 0.007312 -0.000994 -0.006375 -0.05488 9.37811 23.87957 -0.012044 0.012511 -0.005373 0.49515 7.97939 18.90815 -0.000809 0.004394 0.002738 3.55036 4.42781 23.87957 -0.012044 0.012511 -0.005373 4.10038 3.02910 18.90815 -0.000809 0.004394 0.002738 ----------------------------------------------------------------------------------- total drift: 0.002544 0.002698 0.003054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7544991330 eV energy without entropy= -504.7544991322 energy(sigma->0) = -504.75449913 d Force = 0.1096188E-02[ 0.952E-03, 0.124E-02] d Energy = 0.1104037E-02-0.785E-05 d Force =-0.5110478E+00[-0.511E+00,-0.511E+00] d Ewald =-0.5110477E+00-0.791E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001104 1 .order -0.001096 -0.001241 -0.000952 (g-gl).g = 0.621E-02 g.g = 0.807E-02 gl.gl = 0.616E-02 g(Force) = 0.807E-02 g(Stress)= 0.000E+00 ortho = 0.896E-03 gamma = 1.00711 trial = 0.13829 opt step = 0.55315 (harmonic = 0.59381) maximal distance =0.00390282 next E = -504.756059 (d E = -0.00266) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1521582E-02 (-0.4790714E-01) number of electron 319.9999980 magnetization augmentation part 24.2921851 magnetization free energy = -0.499447316740E+03 energy without entropy= -0.499447316740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.8600903E-03 (-0.1032463E-02) number of electron 319.9999980 magnetization augmentation part 24.2913582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0861 1.0861 free energy = -0.499448176831E+03 energy without entropy= -0.499448176830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8357057E-04 (-0.2689732E-04) number of electron 319.9999980 magnetization augmentation part 24.2924982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 1.0423 1.9281 free energy = -0.499448093260E+03 energy without entropy= -0.499448093259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1267267E-04 (-0.1542372E-04) number of electron 319.9999980 magnetization augmentation part 24.2927416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 2.3337 0.9851 0.9851 free energy = -0.499448080587E+03 energy without entropy= -0.499448080587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2331544E-06 (-0.2406224E-05) number of electron 319.9999980 magnetization augmentation part 24.2927416 magnetization free energy = -0.499448080354E+03 energy without entropy= -0.499448080354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6421 2 -41.6421 3 -44.6093 4 -44.6093 5-100.0764 6 -96.0244 7-100.0764 8 -96.0244 9 -79.8440 10 -75.6794 11 -79.8440 12 -75.6794 13 -80.1892 14 -75.3088 15 -80.1892 16 -75.3088 17 -79.4106 18 -76.1568 19 -79.4106 20 -76.1568 21 -79.7508 22 -75.9245 23 -79.7508 24 -75.9245 25 -78.5463 26 -77.0846 27 -78.5463 28 -77.0846 29 -78.3400 30 -76.6888 31 -78.3400 32 -76.6888 33 -77.5249 34 -77.2380 35 -77.5249 36 -77.2380 37 -80.7628 38 -80.7614 39 -80.7628 40 -80.7614 41 -80.7013 42 -80.5659 43 -80.7013 44 -80.5659 45 -81.6490 46 -79.8869 47 -81.6490 48 -79.8869 49 -42.4731 50 -39.3572 51 -42.4731 52 -39.3572 53 -42.3381 54 -40.5437 55 -42.3381 56 -40.5437 57 -42.2669 58 -39.8473 59 -42.2669 60 -39.8473 61 -41.6855 62 -39.7707 63 -41.6855 64 -39.7707 65 -41.3402 66 -39.7219 67 -41.3402 68 -39.7219 69 -39.9922 70 -40.9478 71 -39.9922 72 -40.9478 73 -43.8228 74 -44.1697 75 -43.8228 76 -44.1697 77 -44.0913 78 -44.1835 79 -44.0913 80 -44.1835 81 -44.0189 82 -44.0501 83 -44.0189 84 -44.0501 85 -43.4224 86 -44.0719 87 -43.4224 88 -44.0719 89 -45.5074 90 -43.2573 91 -45.5074 92 -43.2573 93 -45.4696 94 -43.2501 95 -45.4696 96 -43.2501 E-fermi : -1.7193 XC(G=0): -4.2316 alpha+bet : -3.1374 Fermi energy: 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289212 Edisp (eV): -5.30797 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 78542.38540 78960.67106-85470.60872 -395.33570 354.58960 325.00701 Hartree 83327.57430 83668.26111-77704.32300 -212.13455 182.58699 189.46887 E(xc) -1470.75383 -1470.03981 -1473.86848 -0.85034 0.88582 0.89961 Local ************************158808.37768 576.60079 -506.94013 -488.47168 n-local -842.91435 -835.45003 -856.88723 -3.22616 0.51709 1.10703 augment 207.35653 208.57669 220.02819 1.95406 -1.93886 -1.59902 Kinetic 6071.41681 6075.98594 6266.85047 33.07553 -29.07292 -27.75921 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66124 -6.39254 -5.81592 0.04783 -0.17452 0.03829 ------------------------------------------------------------------------------------- Total 3.39297 1.44402 -3.50835 0.13145 0.45306 -1.30909 in kB 2.92882 1.24649 -3.02842 0.11346 0.39109 -1.13001 external pressure = 0.38 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 ----------------------------------------------------------------------------------------------- 0.387E+01 0.248E+01 0.145E+03 -.336E+01 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----------------------------------------------------------------------------------- total drift: 0.001354 -0.001541 0.004553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7560459390 eV energy without entropy= -504.7560459385 energy(sigma->0) = -504.75604594 d Force = 0.1535230E-02[ 0.215E-03, 0.286E-02] d Energy = 0.1546806E-02-0.116E-04 d Force =-0.1528915E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1528914E+01-0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.9543757E-03 (-0.1028565E-01) number of electron 319.9999980 magnetization augmentation part 24.2936777 magnetization free energy = -0.499449034963E+03 energy without entropy= -0.499449034963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1886862E-03 (-0.2139942E-03) number of electron 319.9999980 magnetization augmentation part 24.2931879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 1.0670 free energy = -0.499449223649E+03 energy without entropy= -0.499449223649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1386921E-04 (-0.4425560E-05) number of electron 319.9999980 magnetization augmentation part 24.2935936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5328 1.0314 2.0341 free energy = -0.499449209780E+03 energy without entropy= -0.499449209780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2107357E-05 (-0.3018403E-05) number of electron 319.9999980 magnetization augmentation part 24.2935936 magnetization free energy = -0.499449207673E+03 energy without entropy= -0.499449207672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6084 4 -44.6084 5-100.0725 6 -96.0259 7-100.0725 8 -96.0259 9 -79.8375 10 -75.6844 11 -79.8375 12 -75.6844 13 -80.1848 14 -75.3064 15 -80.1848 16 -75.3064 17 -79.4089 18 -76.1571 19 -79.4089 20 -76.1571 21 -79.7493 22 -75.9282 23 -79.7493 24 -75.9282 25 -78.5455 26 -77.0874 27 -78.5455 28 -77.0874 29 -78.3391 30 -76.6894 31 -78.3391 32 -76.6894 33 -77.5234 34 -77.2391 35 -77.5234 36 -77.2391 37 -80.7606 38 -80.7606 39 -80.7606 40 -80.7606 41 -80.6982 42 -80.5667 43 -80.6982 44 -80.5667 45 -81.6485 46 -79.8842 47 -81.6485 48 -79.8842 49 -42.4738 50 -39.3675 51 -42.4738 52 -39.3675 53 -42.3340 54 -40.5460 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324.81411 Hartree 83329.82271 83670.44019-77706.37976 -211.67828 182.76940 189.23673 E(xc) -1470.77193 -1470.05620 -1473.88694 -0.84872 0.88918 0.89939 Local ************************158812.72823 575.49623 -507.40936 -488.07434 n-local -842.92853 -835.47573 -856.92902 -3.21139 0.49314 1.12840 augment 207.36619 208.58370 220.03683 1.95920 -1.95600 -1.59723 Kinetic 6071.51791 6076.06688 6266.98341 33.12012 -29.27521 -27.77248 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66072 -6.39253 -5.81749 0.04888 -0.17390 0.03723 ------------------------------------------------------------------------------------- Total 3.51515 1.52767 -3.48163 0.12211 0.40254 -1.32818 in kB 3.03429 1.31869 -3.00535 0.10540 0.34747 -1.14649 external pressure = 0.45 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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-.635E-04 -.270E-03 ----------------------------------------------------------------------------------------------- -.157E+01 0.308E+02 0.156E+03 -.448E-12 -.817E-13 0.121E-11 0.158E+01 -.308E+02 -.156E+03 -.715E-02 -.870E-03 -.810E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.93800 9.79179 15.13186 0.026096 0.013805 -0.020178 3.33277 4.84150 15.13186 0.026096 0.013805 -0.020178 6.98153 9.12553 21.23212 -0.007351 0.025160 -0.008337 3.37629 4.17524 21.23212 -0.007351 0.025160 -0.008337 3.26628 8.21215 19.01330 -0.010646 -0.009026 -0.030154 3.79012 1.49277 12.62233 0.006632 0.017290 0.015863 6.87152 3.26186 19.01330 -0.010646 -0.009026 -0.030154 0.18488 6.44307 12.62233 0.006632 0.017290 0.015863 0.90337 2.47483 18.77985 0.024315 -0.000686 0.006186 6.28417 7.35636 12.28061 0.000726 0.009862 0.000061 4.50861 7.42513 18.77985 0.024315 -0.000686 0.006186 2.67893 2.40606 12.28061 0.000726 0.009862 0.000061 3.36809 8.76763 20.48126 -0.000172 0.002189 -0.000429 3.90006 0.32336 11.78513 -0.002177 -0.017073 -0.004595 6.97333 3.81733 20.48126 -0.000172 0.002189 -0.000429 0.29483 5.27365 11.78513 -0.002177 -0.017073 -0.004595 3.11197 9.35152 18.13653 0.009525 -0.012928 0.031045 3.54099 0.99176 14.09676 0.001005 0.001872 0.007768 6.71721 4.40122 18.13653 0.009525 -0.012928 0.031045 -0.06424 5.94206 14.09676 0.001005 0.001872 0.007768 2.10688 7.29026 18.97983 -0.032131 -0.009718 0.005978 5.07859 2.28088 12.69403 0.011758 0.009113 -0.003545 5.71212 2.33996 18.97983 -0.032131 -0.009718 0.005978 1.47335 7.23118 12.69403 0.011758 0.009113 -0.003545 1.07338 0.59135 16.58790 0.023519 0.009584 0.033251 5.41855 8.77432 14.18288 -0.011821 0.013744 0.003970 4.67861 5.54165 16.58790 0.023519 0.009584 0.033251 1.81331 3.82403 14.18288 -0.011821 0.013744 0.003970 1.81869 5.22736 16.61221 0.003594 -0.003645 -0.011371 4.88188 4.56828 13.92346 -0.013009 -0.021169 0.008282 5.42392 0.27706 16.61221 0.003594 -0.003645 -0.011371 1.27664 9.51858 13.92346 -0.013009 -0.021169 0.008282 0.50737 7.70017 15.88337 -0.002237 -0.015507 -0.039449 6.71711 1.88825 14.60074 0.004968 0.011809 -0.000122 4.11260 2.74988 15.88337 -0.002237 -0.015507 -0.039449 3.11187 6.83855 14.60074 0.004968 0.011809 -0.000122 1.29508 0.58226 20.65627 0.014837 -0.012436 0.004676 1.28871 7.88075 22.01189 0.017204 0.005504 -0.018098 4.90031 5.53255 20.65627 0.014837 -0.012436 0.004676 4.89394 2.93045 22.01189 0.017204 0.005504 -0.018098 1.81838 5.51402 20.78941 -0.047536 -0.017474 -0.010156 1.86046 2.91674 21.98049 0.010603 0.000904 -0.001803 5.42362 0.56372 20.78941 -0.047536 -0.017474 -0.010156 5.46569 7.86703 21.98049 0.010603 0.000904 -0.001803 3.48689 5.09140 23.16937 -0.008068 0.006020 -0.010375 3.31919 3.37214 19.40324 -0.001567 0.003970 0.015546 7.09213 0.14111 23.16937 -0.008068 0.006020 -0.010375 6.92443 8.32243 19.40324 -0.001567 0.003970 0.015546 0.90517 1.34707 17.17830 -0.001026 -0.005601 -0.010014 5.74779 8.23587 13.34930 0.010051 -0.005255 -0.003319 4.51040 6.29737 17.17830 -0.001026 -0.005601 -0.010014 2.14255 3.28557 13.34930 0.010051 -0.005255 -0.003319 1.80284 0.08401 16.99267 0.006327 -0.001972 -0.016807 4.72569 9.41211 13.87485 0.005565 0.009302 0.012932 5.40807 5.03431 16.99267 0.006327 -0.001972 -0.016807 1.12045 4.46181 13.87485 0.005565 0.009302 0.012932 1.07568 4.65250 16.35267 0.000961 -0.007053 -0.019201 5.72559 5.11022 13.93728 0.011297 0.004221 0.002342 4.68091 9.60279 16.35267 0.000961 -0.007053 -0.019201 2.12035 0.15993 13.93728 0.011297 0.004221 0.002342 1.44494 6.13985 16.49758 0.000595 -0.019656 0.006625 4.96402 3.81972 13.25974 0.008786 0.010732 0.003451 5.05018 1.18956 16.49758 0.000595 -0.019656 0.006625 1.35879 8.77001 13.25974 0.008786 0.010732 0.003451 1.36197 7.94256 15.45351 -0.004978 -0.020098 0.020199 6.10311 2.00290 13.77272 0.013303 -0.013200 0.013041 4.96720 2.99226 15.45351 -0.004978 -0.020098 0.020199 2.49787 6.95319 13.77272 0.013303 -0.013200 0.013041 0.14591 7.02470 15.17167 0.014300 0.016053 0.020177 0.33959 2.36767 14.39083 -0.021095 -0.017496 0.004828 3.75115 2.07440 15.17167 0.014300 0.016053 0.020177 3.94483 7.31797 14.39083 -0.021095 -0.017496 0.004828 1.14161 1.17526 19.86137 -0.021722 0.012709 -0.018687 1.27548 6.94482 21.67237 -0.018091 -0.015978 0.002752 4.74684 6.12555 19.86137 -0.021722 0.012709 -0.018687 4.88071 1.99453 21.67237 -0.018091 -0.015978 0.002752 2.12451 0.06306 20.46279 -0.010964 0.004315 0.007238 2.13030 8.21154 21.59145 -0.001745 0.008250 -0.005015 5.72974 5.01335 20.46279 -0.010964 0.004315 0.007238 5.73553 3.26125 21.59145 -0.001745 0.008250 -0.005015 1.00269 4.97825 20.56570 0.026199 0.017135 -0.000473 1.02542 3.20961 21.52392 0.000400 -0.006865 0.033543 4.60792 0.02796 20.56570 0.026199 0.017135 -0.000473 4.63066 8.15991 21.52392 0.000400 -0.006865 0.033543 1.98416 6.11798 19.97950 -0.004760 -0.018951 -0.000039 1.87668 1.96023 21.72428 -0.028244 0.022251 -0.021108 5.58940 1.16769 19.97950 -0.004760 -0.018951 -0.000039 5.48192 6.91052 21.72428 -0.028244 0.022251 -0.021108 2.78695 5.71663 23.42409 -0.007190 0.011986 0.005329 2.49064 3.16030 18.90990 0.008245 -0.000255 -0.005187 6.39218 0.76633 23.42409 -0.007190 0.011986 0.005329 6.09587 8.11059 18.90990 0.008245 -0.000255 -0.005187 -0.05748 9.37994 23.87968 -0.012397 0.007699 0.001692 0.49703 7.98152 18.90950 0.008117 -0.003434 -0.008314 3.54776 4.42965 23.87968 -0.012397 0.007699 0.001692 4.10226 3.03123 18.90950 0.008117 -0.003434 -0.008314 ----------------------------------------------------------------------------------- total drift: 0.001779 0.005243 -0.004162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7570186107 eV energy without entropy= -504.7570186103 energy(sigma->0) = -504.75701861 d Force = 0.9538166E-03[ 0.752E-03, 0.116E-02] d Energy = 0.9726717E-03-0.189E-04 d Force =-0.2383132E+01[-0.238E+01,-0.238E+01] d Ewald =-0.2383131E+01-0.727E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000973 1 .order -0.000954 -0.001155 -0.000752 (g-gl).g = 0.630E-02 g.g = 0.482E-02 gl.gl = 0.807E-02 g(Force) = 0.482E-02 g(Stress)= 0.000E+00 ortho = 0.519E-03 gamma = 0.78048 trial = 0.22126 opt step = 0.63473 (harmonic = 0.63473) maximal distance =0.00481824 next E = -504.757703 (d E = -0.00166) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5269800E-03 (-0.3595486E-01) number of electron 319.9999979 magnetization augmentation part 24.2957321 magnetization free energy = -0.499449736760E+03 energy without entropy= -0.499449736760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6466422E-03 (-0.7436008E-03) number of electron 319.9999979 magnetization augmentation part 24.2948430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 1.0780 free energy = -0.499450383402E+03 energy without entropy= -0.499450383402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5032128E-04 (-0.1597304E-04) number of electron 319.9999979 magnetization augmentation part 24.2955882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5300 1.0297 2.0302 free energy = -0.499450333081E+03 energy without entropy= -0.499450333081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7932871E-05 (-0.1083138E-04) number of electron 319.9999979 magnetization augmentation part 24.2958757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.2923 0.9427 0.9427 free energy = -0.499450325148E+03 energy without entropy= -0.499450325148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8848001E-06 (-0.1651117E-05) number of electron 319.9999979 magnetization augmentation part 24.2958757 magnetization free energy = -0.499450324263E+03 energy without entropy= -0.499450324263E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6453 2 -41.6453 3 -44.6063 4 -44.6063 5-100.0659 6 -96.0287 7-100.0659 8 -96.0287 9 -79.8264 10 -75.6942 11 -79.8264 12 -75.6942 13 -80.1768 14 -75.3012 15 -80.1768 16 -75.3012 17 -79.4043 18 -76.1593 19 -79.4043 20 -76.1593 21 -79.7480 22 -75.9364 23 -79.7480 24 -75.9364 25 -78.5441 26 -77.0943 27 -78.5441 28 -77.0943 29 -78.3395 30 -76.6908 31 -78.3395 32 -76.6908 33 -77.5220 34 -77.2428 35 -77.5220 36 -77.2428 37 -80.7559 38 -80.7600 39 -80.7559 40 -80.7600 41 -80.6892 42 -80.5691 43 -80.6892 44 -80.5691 45 -81.6469 46 -79.8794 47 -81.6469 48 -79.8794 49 -42.4769 50 -39.3871 51 -42.4769 52 -39.3871 53 -42.3276 54 -40.5514 55 -42.3276 56 -40.5514 57 -42.2588 58 -39.8384 59 -42.2588 60 -39.8384 61 -41.6887 62 -39.7825 63 -41.6887 64 -39.7825 65 -41.3405 66 -39.7254 67 -41.3405 68 -39.7254 69 -39.9669 70 -40.9602 71 -39.9669 72 -40.9602 73 -43.8040 74 -44.1668 75 -43.8040 76 -44.1668 77 -44.1021 78 -44.1907 79 -44.1021 80 -44.1907 81 -44.0113 82 -44.0705 83 -44.0113 84 -44.0705 85 -43.4093 86 -44.0754 87 -43.4093 88 -44.0754 89 -45.5062 90 -43.2495 91 -45.5062 92 -43.2495 93 -45.4674 94 -43.2361 95 -45.4674 96 -43.2361 E-fermi : -1.7191 XC(G=0): -4.2297 alpha+bet : -3.1374 Fermi energy: -1.7191408194 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5227 2.00000 2 -28.5049 2.00000 3 -26.3526 2.00000 4 -26.3429 2.00000 5 -25.7288 2.00000 6 -25.6355 2.00000 7 -25.5265 2.00000 8 -25.4495 2.00000 9 -25.4167 2.00000 10 -25.1864 2.00000 11 -25.0655 2.00000 12 -25.0185 2.00000 13 -24.6081 2.00000 14 -24.6001 2.00000 15 -24.4446 2.00000 16 -24.4223 2.00000 17 -24.3735 2.00000 18 -24.3545 2.00000 19 -24.3127 2.00000 20 -24.3030 2.00000 21 -24.1423 2.00000 22 -24.0369 2.00000 23 -23.3001 2.00000 24 -23.2777 2.00000 25 -23.0704 2.00000 26 -23.0700 2.00000 27 -22.1304 2.00000 28 -22.1293 2.00000 29 -21.8036 2.00000 30 -21.7941 2.00000 31 -21.6297 2.00000 32 -21.5496 2.00000 33 -21.3348 2.00000 34 -21.2165 2.00000 35 -20.3791 2.00000 36 -20.3139 2.00000 37 -20.2931 2.00000 38 -20.2633 2.00000 39 -20.0981 2.00000 40 -20.0244 2.00000 41 -14.8287 2.00000 42 -14.4314 2.00000 43 -14.2116 2.00000 44 -14.1885 2.00000 45 -13.8469 2.00000 46 -13.7271 2.00000 47 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-3.8996 2.00000 149 -3.8208 2.00000 150 -3.7998 2.00000 151 -3.7058 2.00000 152 -3.6819 2.00000 153 -3.6018 2.00000 154 -3.4413 2.00000 155 -2.4515 2.00000 156 -2.3903 2.00000 157 -2.2423 2.00000 158 -2.1410 2.00000 159 -1.9528 2.00000 160 -1.9299 2.00000 161 -1.5126 0.00000 162 -0.2878 0.00000 163 -0.0009 0.00000 164 0.3461 0.00000 165 1.0395 0.00000 166 1.2590 0.00000 167 1.4978 0.00000 168 1.8326 0.00000 169 1.9575 0.00000 170 1.9815 0.00000 171 2.0052 0.00000 172 2.2324 0.00000 173 2.4641 0.00000 174 2.5159 0.00000 175 2.7148 0.00000 176 2.7667 0.00000 177 2.8608 0.00000 178 2.9702 0.00000 179 2.9797 0.00000 180 3.0078 0.00000 181 3.0344 0.00000 182 3.1732 0.00000 183 3.1937 0.00000 184 3.2872 0.00000 185 3.3758 0.00000 186 3.5176 0.00000 187 3.5776 0.00000 188 3.7451 0.00000 189 3.7721 0.00000 190 3.7856 0.00000 191 3.8078 0.00000 192 3.9524 0.00000 193 4.1433 0.00000 194 4.1459 0.00000 195 4.1513 0.00000 196 4.2382 0.00000 197 4.3229 0.00000 198 4.4720 0.00000 199 4.5326 0.00000 200 4.6010 0.00000 201 4.7234 0.00000 202 4.9348 0.00000 203 4.9655 0.00000 204 5.0481 0.00000 205 5.1902 0.00000 206 5.2413 0.00000 207 5.2877 0.00000 208 5.2890 0.00000 209 5.3432 0.00000 210 5.3437 0.00000 211 5.4643 0.00000 212 5.5214 0.00000 213 5.5348 0.00000 214 5.5831 0.00000 215 5.6451 0.00000 216 5.6551 0.00000 217 5.7516 0.00000 218 5.7816 0.00000 219 5.7870 0.00000 220 5.8929 0.00000 221 5.9006 0.00000 222 5.9595 0.00000 223 5.9913 0.00000 224 6.1171 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5160 2.00000 2 -28.5071 2.00000 3 -26.3498 2.00000 4 -26.3449 2.00000 5 -25.7100 2.00000 6 -25.6648 2.00000 7 -25.5055 2.00000 8 -25.4682 2.00000 9 -25.3701 2.00000 10 -25.2558 2.00000 11 -25.0577 2.00000 12 -25.0355 2.00000 13 -24.6637 2.00000 14 -24.6511 2.00000 15 -24.4382 2.00000 16 -24.4270 2.00000 17 -24.4235 2.00000 18 -24.4096 2.00000 19 -24.2021 2.00000 20 -24.1667 2.00000 21 -24.1186 2.00000 22 -24.0380 2.00000 23 -23.2954 2.00000 24 -23.2841 2.00000 25 -23.0707 2.00000 26 -23.0705 2.00000 27 -22.1268 2.00000 28 -22.1258 2.00000 29 -21.8360 2.00000 30 -21.8355 2.00000 31 -21.5821 2.00000 32 -21.5423 2.00000 33 -21.2948 2.00000 34 -21.2391 2.00000 35 -20.3623 2.00000 36 -20.3247 2.00000 37 -20.2944 2.00000 38 -20.2843 2.00000 39 -20.0747 2.00000 40 -20.0379 2.00000 41 -14.8051 2.00000 42 -14.6292 2.00000 43 -14.2064 2.00000 44 -14.1942 2.00000 45 -13.8571 2.00000 46 -13.7797 2.00000 47 -13.3266 2.00000 48 -13.2762 2.00000 49 -13.0823 2.00000 50 -13.0130 2.00000 51 -12.7894 2.00000 52 -12.7591 2.00000 53 -12.5830 2.00000 54 -12.5152 2.00000 55 -11.9706 2.00000 56 -11.9100 2.00000 57 -11.5750 2.00000 58 -11.5030 2.00000 59 -11.4691 2.00000 60 -11.2763 2.00000 61 -11.2444 2.00000 62 -11.2066 2.00000 63 -10.9496 2.00000 64 -10.8180 2.00000 65 -10.8137 2.00000 66 -10.7576 2.00000 67 -10.6752 2.00000 68 -10.6233 2.00000 69 -10.5614 2.00000 70 -10.4740 2.00000 71 -10.3011 2.00000 72 -10.2266 2.00000 73 -10.1022 2.00000 74 -10.0663 2.00000 75 -10.0316 2.00000 76 -9.9834 2.00000 77 -9.9601 2.00000 78 -9.9501 2.00000 79 -9.7709 2.00000 80 -9.7587 2.00000 81 -9.6796 2.00000 82 -9.5738 2.00000 83 -9.5662 2.00000 84 -9.4672 2.00000 85 -9.1130 2.00000 86 -8.8839 2.00000 87 -8.8034 2.00000 88 -8.7139 2.00000 89 -8.5723 2.00000 90 -8.5582 2.00000 91 -8.3883 2.00000 92 -8.3617 2.00000 93 -8.3123 2.00000 94 -8.2760 2.00000 95 -8.1956 2.00000 96 -8.1156 2.00000 97 -8.0767 2.00000 98 -8.0657 2.00000 99 -8.0410 2.00000 100 -8.0278 2.00000 101 -8.0058 2.00000 102 -7.9669 2.00000 103 -7.9300 2.00000 104 -7.8280 2.00000 105 -7.8041 2.00000 106 -7.7496 2.00000 107 -7.7321 2.00000 108 -7.7014 2.00000 109 -7.6459 2.00000 110 -7.5173 2.00000 111 -7.4960 2.00000 112 -7.4795 2.00000 113 -7.4352 2.00000 114 -7.4275 2.00000 115 -7.0735 2.00000 116 -7.0321 2.00000 117 -6.8333 2.00000 118 -6.8109 2.00000 119 -6.7257 2.00000 120 -6.7057 2.00000 121 -6.6653 2.00000 122 -6.6135 2.00000 123 -6.4015 2.00000 124 -6.3992 2.00000 125 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----------------------------------------------------------------------------------- total drift: 0.000429 -0.000933 0.001206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7578425129 eV energy without entropy= -504.7578425125 energy(sigma->0) = -504.75784251 d Force = 0.7817501E-03[ 0.157E-03, 0.141E-02] d Energy = 0.8239022E-03-0.422E-04 d Force =-0.4448398E+01[-0.445E+01,-0.445E+01] d Ewald =-0.4448396E+01-0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9474433E-03 (-0.1551664E-01) number of electron 319.9999979 magnetization augmentation part 24.2963374 magnetization free energy = -0.499451272591E+03 energy without entropy= -0.499451272591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2556188E-03 (-0.2916931E-03) number of electron 319.9999979 magnetization augmentation part 24.2963313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0596 1.0596 free energy = -0.499451528210E+03 energy without entropy= -0.499451528210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1937303E-04 (-0.6072881E-05) number of electron 319.9999979 magnetization augmentation part 24.2963678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 1.0230 1.9060 free energy = -0.499451508837E+03 energy without entropy= -0.499451508837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2663801E-05 (-0.3937522E-05) number of electron 319.9999979 magnetization augmentation part 24.2963678 magnetization free energy = -0.499451506173E+03 energy without entropy= -0.499451506173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6477 2 -41.6477 3 -44.6040 4 -44.6040 5-100.0646 6 -96.0313 7-100.0646 8 -96.0313 9 -79.8282 10 -75.6926 11 -79.8282 12 -75.6926 13 -80.1726 14 -75.3083 15 -80.1726 16 -75.3083 17 -79.4010 18 -76.1604 19 -79.4010 20 -76.1604 21 -79.7453 22 -75.9368 23 -79.7453 24 -75.9368 25 -78.5465 26 -77.0948 27 -78.5465 28 -77.0948 29 -78.3402 30 -76.6926 31 -78.3402 32 -76.6926 33 -77.5257 34 -77.2466 35 -77.5257 36 -77.2466 37 -80.7532 38 -80.7564 39 -80.7532 40 -80.7564 41 -80.6853 42 -80.5673 43 -80.6853 44 -80.5673 45 -81.6454 46 -79.8770 47 -81.6454 48 -79.8770 49 -42.4792 50 -39.3870 51 -42.4792 52 -39.3870 53 -42.3358 54 -40.5551 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-.114E-03 -.101E-02 ----------------------------------------------------------------------------------------------- -.173E+01 0.312E+02 0.157E+03 0.334E-12 0.679E-12 -.203E-11 0.173E+01 -.312E+02 -.156E+03 0.283E-02 -.841E-02 -.119E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.94095 9.79065 15.13241 0.015963 0.015389 -0.014751 3.33572 4.84035 15.13241 0.015963 0.015389 -0.014751 6.97898 9.12684 21.23202 0.001753 0.026934 -0.008009 3.37374 4.17655 21.23202 0.001753 0.026934 -0.008009 3.26673 8.21128 19.01369 0.014205 -0.027016 -0.005869 3.79026 1.49391 12.62202 0.007666 -0.033037 0.024918 6.87196 3.26098 19.01369 0.014205 -0.027016 -0.005869 0.18503 6.44421 12.62202 0.007666 -0.033037 0.024918 0.90474 2.47464 18.78098 0.005847 -0.013186 0.004773 6.28471 7.35718 12.28110 -0.008433 0.021946 -0.008529 4.50998 7.42494 18.78098 0.005847 -0.013186 0.004773 2.67948 2.40689 12.28110 -0.008433 0.021946 -0.008529 3.36781 8.76712 20.48066 -0.005012 -0.003562 0.020761 3.89877 0.32356 11.78543 0.001742 -0.002904 0.000151 6.97305 3.81683 20.48066 -0.005012 -0.003562 0.020761 0.29353 5.27386 11.78543 0.001742 -0.002904 0.000151 3.11372 9.35009 18.13759 -0.001947 0.024196 -0.009987 3.54112 0.99206 14.09719 0.004135 0.009860 0.004464 6.71896 4.39980 18.13759 -0.001947 0.024196 -0.009987 -0.06411 5.94236 14.09719 0.004135 0.009860 0.004464 2.10672 7.29032 18.98000 -0.028140 -0.018585 -0.004105 5.07908 2.28041 12.69406 0.019794 0.015008 -0.004827 5.71196 2.34002 18.98000 -0.028140 -0.018585 -0.004105 1.47384 7.23071 12.69406 0.019794 0.015008 -0.004827 1.07419 0.59099 16.59022 0.016489 -0.008123 0.004136 5.41874 8.77486 14.18240 -0.004032 0.023440 0.041423 4.67943 5.54129 16.59022 0.016489 -0.008123 0.004136 1.81350 3.82457 14.18240 -0.004032 0.023440 0.041423 1.81882 5.22473 16.61240 -0.000349 -0.013793 -0.021772 4.88335 4.56815 13.92321 0.013934 0.003836 0.017012 5.42406 0.27444 16.61240 -0.000349 -0.013793 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13.35005 0.011286 -0.013088 -0.024689 4.51254 6.29711 17.18007 -0.000960 0.010501 0.007077 2.14261 3.28676 13.35005 0.011286 -0.013088 -0.024689 1.80513 0.08364 16.99183 0.011723 -0.000476 -0.007335 4.72640 9.41347 13.87587 -0.003290 0.016286 0.002843 5.41037 5.03394 16.99183 0.011723 -0.000476 -0.007335 1.12117 4.46317 13.87587 -0.003290 0.016286 0.002843 1.07724 4.65052 16.34631 0.008271 -0.001351 -0.012523 5.72850 5.10946 13.93690 -0.010455 -0.002693 0.006237 4.68248 9.60081 16.34631 0.008271 -0.001351 -0.012523 2.12326 0.15916 13.93690 -0.010455 -0.002693 0.006237 1.44571 6.13715 16.49763 -0.000681 -0.013847 0.010173 4.96601 3.81937 13.26071 0.005387 -0.001032 -0.010151 5.05095 1.18686 16.49763 -0.000681 -0.013847 0.010173 1.36077 8.76967 13.26071 0.005387 -0.001032 -0.010151 1.36247 7.94113 15.45503 0.006515 -0.016479 0.018405 6.10313 2.00243 13.77389 0.015359 -0.016729 0.013558 4.96770 2.99083 15.45503 0.006515 -0.016479 0.018405 2.49789 6.95272 13.77389 0.015359 -0.016729 0.013558 0.14538 7.02471 15.17221 0.022244 0.029967 0.035382 0.33905 2.36734 14.39080 0.004184 -0.004703 0.000242 3.75062 2.07442 15.17221 0.022244 0.029967 0.035382 3.94428 7.31763 14.39080 0.004184 -0.004703 0.000242 1.14075 1.17414 19.86014 -0.014201 -0.000548 0.000865 1.27221 6.94615 21.67266 -0.009536 -0.004671 0.002202 4.74599 6.12443 19.86014 -0.014201 -0.000548 0.000865 4.87744 1.99585 21.67266 -0.009536 -0.004671 0.002202 2.12265 0.06079 20.46170 0.023252 -0.010987 -0.000382 2.12908 8.21237 21.59119 0.019097 0.008999 -0.016671 5.72789 5.01109 20.46170 0.023252 -0.010987 -0.000382 5.73431 3.26208 21.59119 0.019097 0.008999 -0.016671 1.00019 4.97766 20.56334 -0.007228 -0.005818 -0.010249 1.02600 3.21181 21.52912 -0.029063 0.001868 0.016857 4.60543 0.02737 20.56334 -0.007228 -0.005818 -0.010249 4.63124 8.16210 21.52912 -0.029063 0.001868 0.016857 1.98093 6.11762 19.97698 -0.003401 -0.020245 0.004889 1.87550 1.96148 21.71980 -0.023014 -0.002720 -0.021071 5.58617 1.16733 19.97698 -0.003401 -0.020245 0.004889 5.48073 6.91178 21.71980 -0.023014 -0.002720 -0.021071 2.78628 5.72013 23.42545 -0.005394 0.010927 0.002464 2.49248 3.16057 18.90821 0.009143 0.003411 0.002494 6.39152 0.76983 23.42545 -0.005394 0.010927 0.002464 6.09771 8.11087 18.90821 0.009143 0.003411 0.002494 -0.06018 9.38183 23.87984 -0.011762 0.009736 -0.002048 0.49897 7.98327 18.91039 -0.006919 0.002063 0.003899 3.54505 4.43153 23.87984 -0.011762 0.009736 -0.002048 4.10420 3.03298 18.91039 -0.006919 0.002063 0.003899 ----------------------------------------------------------------------------------- total drift: 0.006624 -0.003407 -0.009260 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7590215634 eV energy without entropy= -504.7590215631 energy(sigma->0) = -504.75902156 d Force = 0.1152556E-02[ 0.952E-03, 0.135E-02] d Energy = 0.1179050E-02-0.265E-04 d Force =-0.2657299E+01[-0.266E+01,-0.266E+01] d Ewald =-0.2657299E+01-0.145E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001179 1 .order -0.001153 -0.001353 -0.000952 (g-gl).g = 0.501E-02 g.g = 0.529E-02 gl.gl = 0.482E-02 g(Force) = 0.529E-02 g(Stress)= 0.000E+00 ortho = 0.380E-03 gamma = 1.04072 trial = 0.23805 opt step = 0.80380 (harmonic = 0.80380) maximal distance =0.00695844 next E = -504.760127 (d E = -0.00228) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7317287E-04 (-0.8766579E-01) number of electron 319.9999979 magnetization augmentation part 24.2978808 magnetization free energy = -0.499451582010E+03 energy without entropy= -0.499451582010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1415989E-02 (-0.1635087E-02) number of electron 319.9999979 magnetization augmentation part 24.2980231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0650 1.0650 free energy = -0.499452997999E+03 energy without entropy= -0.499452997999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1082147E-03 (-0.3601893E-04) number of electron 319.9999979 magnetization augmentation part 24.2980275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 1.0241 1.8911 free energy = -0.499452889785E+03 energy without entropy= -0.499452889785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1307642E-04 (-0.2200379E-04) number of electron 319.9999979 magnetization augmentation part 24.2979680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.2384 1.0032 1.0032 free energy = -0.499452876708E+03 energy without entropy= -0.499452876708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1389530E-05 (-0.3241552E-05) number of electron 319.9999979 magnetization augmentation part 24.2979680 magnetization free energy = -0.499452878098E+03 energy without entropy= -0.499452878098E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6000 4 -44.6000 5-100.0617 6 -96.0351 7-100.0617 8 -96.0351 9 -79.8362 10 -75.6880 11 -79.8362 12 -75.6880 13 -80.1628 14 -75.3217 15 -80.1628 16 -75.3217 17 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289200 Edisp (eV): -5.30750 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 78559.32968 78977.76340-85488.85928 -390.54243 360.27637 323.26749 Hartree 83343.98121 83684.63170-77721.43222 -208.54734 183.79419 188.29544 E(xc) -1470.84108 -1470.11566 -1473.95812 -0.83718 0.91095 0.89692 Local ************************158843.50925 568.02296 -512.14152 -485.56571 n-local -843.13670 -835.65447 -857.13256 -3.20798 0.51886 1.08713 augment 207.37374 208.59584 220.07683 1.96734 -2.04882 -1.59874 Kinetic 6071.76007 6076.22835 6267.64053 33.19646 -30.68314 -27.73126 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.65962 -6.39119 -5.82323 0.05328 -0.17054 0.03073 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0.045959 0.034540 1.86215 2.91563 21.98315 0.009037 0.019388 0.001576 5.41655 0.56173 20.78365 0.053472 0.045959 0.034540 5.46739 7.86592 21.98315 0.009037 0.019388 0.001576 3.48143 5.09457 23.16885 -0.021466 0.008292 0.005335 3.32051 3.37286 19.40447 -0.005306 -0.012138 -0.022129 7.08667 0.14427 23.16885 -0.021466 0.008292 0.005335 6.92574 8.32316 19.40447 -0.005306 -0.012138 -0.022129 0.90914 1.34679 17.18173 0.006747 0.006403 0.011443 5.74809 8.23790 13.35032 0.010693 -0.014806 -0.028329 4.51437 6.29709 17.18173 0.006747 0.006403 0.011443 2.14285 3.28760 13.35032 0.010693 -0.014806 -0.028329 1.80702 0.08350 16.99070 0.061375 -0.026906 0.028009 4.72707 9.41489 13.87688 -0.014753 0.025836 -0.004182 5.41226 5.03379 16.99070 0.061375 -0.026906 0.028009 1.12183 4.46459 13.87688 -0.014753 0.025836 -0.004182 1.07884 4.64878 16.34044 0.000425 -0.008298 -0.013632 5.73105 5.10877 13.93663 -0.030104 -0.008237 0.010273 4.68408 9.59908 16.34044 0.000425 -0.008298 -0.013632 2.12582 0.15848 13.93663 -0.030104 -0.008237 0.010273 1.44640 6.13446 16.49782 -0.002887 -0.007303 0.012369 4.96791 3.81914 13.26149 0.000073 -0.014363 -0.021344 5.05164 1.18417 16.49782 -0.002887 -0.007303 0.012369 1.36268 8.76943 13.26149 0.000073 -0.014363 -0.021344 1.36287 7.93954 15.45678 0.027788 -0.012507 0.005655 6.10350 2.00172 13.77531 0.002269 -0.015383 -0.006324 4.96811 2.98925 15.45678 0.027788 -0.012507 0.005655 2.49827 6.95201 13.77531 0.002269 -0.015383 -0.006324 0.14536 7.02536 15.17345 0.011966 0.012678 0.011806 0.33849 2.36688 14.39080 0.023547 0.006580 -0.004088 3.75059 2.07506 15.17345 0.011966 0.012678 0.011806 3.94373 7.31717 14.39080 0.023547 0.006580 -0.004088 1.13969 1.17323 19.85894 -0.005533 -0.014443 0.017950 1.26908 6.94719 21.67297 -0.001291 0.003902 -0.000844 4.74492 6.12352 19.85894 -0.005533 -0.014443 0.017950 4.87431 1.99689 21.67297 -0.001291 0.003902 -0.000844 2.12140 0.05856 20.46072 0.023769 -0.006469 -0.001011 2.12833 8.21334 21.59068 0.018378 -0.000861 -0.019317 5.72664 5.00885 20.46072 0.023769 -0.006469 -0.001011 5.73356 3.26304 21.59068 0.018378 -0.000861 -0.019317 0.99824 4.97729 20.56117 -0.061093 -0.040811 -0.025288 1.02599 3.21378 21.53402 -0.023123 0.003921 0.019501 4.60347 0.02700 20.56117 -0.061093 -0.040811 -0.025288 4.63122 8.16408 21.53402 -0.023123 0.003921 0.019501 1.97800 6.11692 19.97484 -0.003680 -0.014906 0.002028 1.87397 1.96269 21.71543 -0.013018 -0.021305 -0.017737 5.58323 1.16662 19.97484 -0.003680 -0.014906 0.002028 5.47921 6.91298 21.71543 -0.013018 -0.021305 -0.017737 2.78554 5.72347 23.42674 0.002561 0.004833 -0.003526 2.49417 3.16082 18.90665 0.023508 0.010410 0.016400 6.39078 0.77318 23.42674 0.002561 0.004833 -0.003526 6.09941 8.11112 18.90665 0.023508 0.010410 0.016400 -0.06280 9.38364 23.88000 -0.010917 0.013568 -0.009696 0.50057 7.98487 18.91122 -0.006499 0.001704 0.008281 3.54243 4.43335 23.88000 -0.010917 0.013568 -0.009696 4.10581 3.03458 18.91122 -0.006499 0.001704 0.008281 ----------------------------------------------------------------------------------- total drift: 0.005519 -0.003045 0.002100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7603766030 eV energy without entropy= -504.7603766029 energy(sigma->0) = -504.76037660 d Force = 0.1306967E-02[ 0.351E-03, 0.226E-02] d Energy = 0.1355040E-02-0.481E-04 d Force =-0.6297357E+01[-0.628E+01,-0.631E+01] d Ewald =-0.6297358E+01 0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9795458E-03 (-0.1765413E-01) number of electron 319.9999980 magnetization augmentation part 24.2959924 magnetization free energy = -0.499453856254E+03 energy without entropy= -0.499453856254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3114216E-03 (-0.3455871E-03) number of electron 319.9999980 magnetization augmentation part 24.2965192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1242 1.1242 free energy = -0.499454167676E+03 energy without entropy= -0.499454167676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2186242E-04 (-0.7479789E-05) number of electron 319.9999980 magnetization augmentation part 24.2964130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 1.0046 2.0849 free energy = -0.499454145813E+03 energy without entropy= -0.499454145813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1092740E-06 (-0.4555994E-05) number of electron 319.9999980 magnetization augmentation part 24.2964130 magnetization free energy = -0.499454145922E+03 energy without entropy= -0.499454145922E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6543 2 -41.6543 3 -44.5979 4 -44.5979 5-100.0631 6 -96.0371 7-100.0631 8 -96.0371 9 -79.8347 10 -75.6936 11 -79.8347 12 -75.6936 13 -80.1649 14 -75.3173 15 -80.1649 16 -75.3173 17 -79.3925 18 -76.1659 19 -79.3925 20 -76.1659 21 -79.7440 22 -75.9397 23 -79.7440 24 -75.9397 25 -78.5536 26 -77.0953 27 -78.5536 28 -77.0953 29 -78.3441 30 -76.6990 31 -78.3441 32 -76.6990 33 -77.5404 34 -77.2606 35 -77.5404 36 -77.2606 37 -80.7460 38 -80.7454 39 -80.7460 40 -80.7454 41 -80.6715 42 -80.5632 43 -80.6715 44 -80.5632 45 -81.6406 46 -79.8730 47 -81.6406 48 -79.8730 49 -42.4865 50 -39.3793 51 -42.4865 52 -39.3793 53 -42.3512 54 -40.5597 55 -42.3512 56 -40.5597 57 -42.2633 58 -39.8382 59 -42.2633 60 -39.8382 61 -41.7084 62 -39.7928 63 -41.7084 64 -39.7928 65 -41.3683 66 -39.7538 67 -41.3683 68 -39.7538 69 -40.0096 70 -40.9799 71 -40.0096 72 -40.9799 73 -43.7902 74 -44.1574 75 -43.7902 76 -44.1574 77 -44.0809 78 -44.1703 79 -44.0809 80 -44.1703 81 -44.0121 82 -44.0655 83 -44.0121 84 -44.0655 85 -43.3983 86 -44.0620 87 -43.3983 88 -44.0620 89 -45.4967 90 -43.2446 91 -45.4967 92 -43.2446 93 -45.4582 94 -43.2295 95 -45.4582 96 -43.2295 E-fermi : -1.7204 XC(G=0): -4.2478 alpha+bet : -3.1374 Fermi energy: -1.7204445326 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5136 2.00000 2 -28.4957 2.00000 3 -26.3437 2.00000 4 -26.3342 2.00000 5 -25.7140 2.00000 6 -25.6196 2.00000 7 -25.5133 2.00000 8 -25.4351 2.00000 9 -25.4084 2.00000 10 -25.1774 2.00000 11 -25.0566 2.00000 12 -25.0108 2.00000 13 -24.6021 2.00000 14 -24.5934 2.00000 15 -24.4434 2.00000 16 -24.4209 2.00000 17 -24.3763 2.00000 18 -24.3551 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-.111E-03 -.955E-03 ----------------------------------------------------------------------------------------------- -.142E+01 0.310E+02 0.158E+03 -.291E-12 -.725E-12 0.253E-11 0.144E+01 -.310E+02 -.158E+03 -.157E-01 0.139E-02 -.713E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.94530 9.78971 15.13259 -0.004534 0.014593 -0.007850 3.34007 4.83942 15.13259 -0.004534 0.014593 -0.007850 6.97575 9.12945 21.23163 0.012562 0.020880 -0.003970 3.37052 4.17916 21.23163 0.012562 0.020880 -0.003970 3.26781 8.20924 19.01400 -0.025593 0.009358 -0.000286 3.79073 1.49419 12.62245 -0.012411 0.013846 0.025291 6.87305 3.25894 19.01400 -0.025593 0.009358 -0.000286 0.18549 6.44448 12.62245 -0.012411 0.013846 0.025291 0.90675 2.47395 18.78264 -0.016877 -0.029082 -0.002195 6.28509 7.35906 12.28143 0.020717 -0.001613 0.006311 4.51198 7.42424 18.78264 -0.016877 -0.029082 -0.002195 2.67986 2.40877 12.28143 0.020717 -0.001613 0.006311 3.36729 8.76636 20.48059 -0.011901 -0.017759 0.027530 3.89710 0.32379 11.78587 0.006372 -0.003209 -0.001489 6.97252 3.81606 20.48059 -0.011901 -0.017759 0.027530 0.29186 5.27408 11.78587 0.006372 -0.003209 -0.001489 3.11593 9.34911 18.13862 -0.003644 0.004899 -0.014175 3.54143 0.99282 14.09796 0.006797 0.003384 -0.012117 6.72117 4.39882 18.13862 -0.003644 0.004899 -0.014175 -0.06381 5.94311 14.09796 0.006797 0.003384 -0.012117 2.10546 7.28970 18.98008 0.026537 -0.000298 -0.021048 5.08045 2.28035 12.69395 -0.003231 -0.004432 -0.005757 5.71069 2.33940 18.98008 0.026537 -0.000298 -0.021048 1.47522 7.23065 12.69395 -0.003231 -0.004432 -0.005757 1.07589 0.59021 16.59345 -0.021445 0.004898 -0.029150 5.41883 8.77640 14.18323 0.015646 0.006822 0.029876 4.68112 5.54051 16.59345 -0.021445 0.004898 -0.029150 1.81359 3.82611 14.18323 0.015646 0.006822 0.029876 1.81897 5.22084 16.61189 0.014474 -0.009015 -0.020957 4.88575 4.56807 13.92348 0.029362 0.005735 0.012059 5.42420 0.27055 16.61189 0.014474 -0.009015 -0.020957 1.28051 9.51837 13.92348 0.029362 0.005735 0.012059 0.50638 7.70133 15.88378 -0.012788 0.004298 0.000082 6.71777 1.88654 14.60213 -0.004020 -0.005500 0.029420 4.11162 2.75103 15.88378 -0.012788 0.004298 0.000082 3.11254 6.83684 14.60213 -0.004020 -0.005500 0.029420 1.29426 0.58021 20.65485 -0.008180 0.021242 -0.009329 1.28744 7.88349 22.01237 -0.012410 0.001200 -0.011644 4.89949 5.53051 20.65485 -0.008180 0.021242 -0.009329 4.89268 2.93319 22.01237 -0.012410 0.001200 -0.011644 1.81022 5.51205 20.78276 0.032478 0.025830 0.035774 1.86275 2.91560 21.98379 -0.007889 0.007820 -0.011979 5.41546 0.56175 20.78276 0.032478 0.025830 0.035774 5.46799 7.86590 21.98379 -0.007889 0.007820 -0.011979 3.48005 5.09533 23.16875 -0.015996 0.006850 0.002920 3.32080 3.37288 19.40452 -0.000737 -0.006028 -0.012744 7.08528 0.14503 23.16875 -0.015996 0.006850 0.002920 6.92604 8.32318 19.40452 -0.000737 -0.006028 -0.012744 0.91002 1.34685 17.18257 0.008732 0.003034 0.010666 5.74830 8.23813 13.35016 0.005211 -0.005908 -0.013606 4.51525 6.29714 17.18257 0.008732 0.003034 0.010666 2.14307 3.28783 13.35016 0.005211 -0.005908 -0.013606 1.80846 0.08317 16.99048 0.039309 -0.009441 0.018747 4.72721 9.41577 13.87729 -0.007283 0.019353 -0.001534 5.41370 5.03346 16.99048 0.039309 -0.009441 0.018747 1.12198 4.46548 13.87729 -0.007283 0.019353 -0.001534 1.07955 4.64793 16.33770 -0.000388 -0.010228 -0.013536 5.73189 5.10839 13.93662 -0.017492 0.001417 0.010780 4.68479 9.59823 16.33770 -0.000388 -0.010228 -0.013536 2.12666 0.15809 13.93662 -0.017492 0.001417 0.010780 1.44668 6.13320 16.49803 -0.001754 -0.008172 0.013662 4.96876 3.81889 13.26162 -0.001097 -0.006947 -0.014272 5.05192 1.18290 16.49803 -0.001754 -0.008172 0.013662 1.36352 8.76919 13.26162 -0.001097 -0.006947 -0.014272 1.36333 7.93872 15.45762 0.022360 -0.015063 0.006891 6.10369 2.00125 13.77587 -0.002817 -0.015123 -0.011691 4.96856 2.98842 15.45762 0.022360 -0.015063 0.006891 2.49845 6.95154 13.77587 -0.002817 -0.015123 -0.011691 0.14547 7.02577 15.17412 0.002968 -0.001472 -0.004730 0.33848 2.36674 14.39076 0.012113 0.000151 0.000656 3.75070 2.07547 15.17412 0.002968 -0.001472 -0.004730 3.94371 7.31704 14.39076 0.012113 0.000151 0.000656 1.13916 1.17268 19.85858 -0.006115 -0.004519 0.004289 1.26768 6.94769 21.67311 0.001896 0.000681 -0.004337 4.74440 6.12298 19.85858 -0.006115 -0.004519 0.004289 4.87291 1.99739 21.67311 0.001896 0.000681 -0.004337 2.12108 0.05750 20.46028 0.000513 0.010703 0.004677 2.12817 8.21376 21.59027 0.003161 -0.011080 -0.012474 5.72632 5.00779 20.46028 0.000513 0.010703 0.004677 5.73341 3.26346 21.59027 0.003161 -0.011080 -0.012474 0.99677 4.97673 20.55996 -0.040530 -0.029202 -0.016715 1.02575 3.21470 21.53639 -0.013228 0.002936 0.024188 4.60200 0.02643 20.55996 -0.040530 -0.029202 -0.016715 4.63099 8.16499 21.53639 -0.013228 0.002936 0.024188 1.97666 6.11646 19.97391 -0.000529 -0.010325 0.000388 1.87317 1.96302 21.71332 -0.008613 -0.011873 -0.011858 5.58189 1.16616 19.97391 -0.000529 -0.010325 0.000388 5.47841 6.91331 21.71332 -0.008613 -0.011873 -0.011858 2.78524 5.72500 23.42728 -0.000800 0.008217 -0.003219 2.49516 3.16104 18.90612 0.013560 0.008302 0.011428 6.39047 0.77471 23.42728 -0.000800 0.008217 -0.003219 6.10039 8.11133 18.90612 0.013560 0.008302 0.011428 -0.06407 9.38458 23.87997 -0.010193 0.011186 -0.008252 0.50122 7.98560 18.91167 -0.002276 -0.001348 0.005280 3.54116 4.43428 23.87997 -0.010193 0.011186 -0.008252 4.10646 3.03530 18.91167 -0.002276 -0.001348 0.005280 ----------------------------------------------------------------------------------- total drift: -0.000929 -0.000218 -0.006442 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7615983971 eV energy without entropy= -504.7615983970 energy(sigma->0) = -504.76159840 d Force = 0.1194172E-02[ 0.877E-03, 0.151E-02] d Energy = 0.1221794E-02-0.276E-04 d Force =-0.2923894E+01[-0.292E+01,-0.293E+01] d Ewald =-0.2923893E+01-0.162E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001222 1 .order -0.001194 -0.001511 -0.000877 (g-gl).g = 0.652E-02 g.g = 0.665E-02 gl.gl = 0.529E-02 g(Force) = 0.665E-02 g(Stress)= 0.000E+00 ortho = 0.620E-03 gamma = 1.23286 trial = 0.20369 opt step = 0.48553 (harmonic = 0.48553) maximal distance =0.00563874 next E = -504.762178 (d E = -0.00180) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2585810E-03 (-0.3386432E-01) number of electron 319.9999981 magnetization augmentation part 24.2936572 magnetization free energy = -0.499454404394E+03 energy without entropy= -0.499454404394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5903560E-03 (-0.6626467E-03) number of electron 319.9999981 magnetization augmentation part 24.2944296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 1.1211 free energy = -0.499454994750E+03 energy without entropy= -0.499454994750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4405716E-04 (-0.1465120E-04) number of electron 319.9999981 magnetization augmentation part 24.2942766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 1.0050 2.0610 free energy = -0.499454950693E+03 energy without entropy= -0.499454950693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1821263E-05 (-0.8870487E-05) number of electron 319.9999981 magnetization augmentation part 24.2942766 magnetization free energy = -0.499454948872E+03 energy without entropy= -0.499454948872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5968 4 -44.5968 5-100.0658 6 -96.0389 7-100.0658 8 -96.0389 9 -79.8345 10 -75.7002 11 -79.8345 12 -75.7002 13 -80.1691 14 -75.3096 15 -80.1691 16 -75.3096 17 -79.3929 18 -76.1695 19 -79.3929 20 -76.1695 21 -79.7483 22 -75.9412 23 -79.7483 24 -75.9412 25 -78.5551 26 -77.0940 27 -78.5551 28 -77.0940 29 -78.3457 30 -76.7027 31 -78.3457 32 -76.7027 33 -77.5477 34 -77.2662 35 -77.5477 36 -77.2662 37 -80.7458 38 -80.7416 39 -80.7458 40 -80.7416 41 -80.6671 42 -80.5616 43 -80.6671 44 -80.5616 45 -81.6397 46 -79.8738 47 -81.6397 48 -79.8738 49 -42.4868 50 -39.3708 51 -42.4868 52 -39.3708 53 -42.3424 54 -40.5552 55 -42.3424 56 -40.5552 57 -42.2640 58 -39.8480 59 -42.2640 60 -39.8480 61 -41.7148 62 -39.7904 63 -41.7148 64 -39.7904 65 -41.3735 66 -39.7620 67 -41.3735 68 -39.7620 69 -40.0304 70 -40.9794 71 -40.0304 72 -40.9794 73 -43.7951 74 -44.1572 75 -43.7951 76 -44.1572 77 -44.0696 78 -44.1609 79 -44.0696 80 -44.1609 81 -43.9977 82 -44.0638 83 -43.9977 84 -44.0638 85 -43.3996 86 -44.0529 87 -43.3996 88 -44.0529 89 -45.4972 90 -43.2502 91 -45.4972 92 -43.2502 93 -45.4580 94 -43.2332 95 -45.4580 96 -43.2332 E-fermi : -1.7185 XC(G=0): -4.2500 alpha+bet : -3.1374 Fermi energy: -1.7184955390 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5119 2.00000 2 -28.4939 2.00000 3 -26.3435 2.00000 4 -26.3341 2.00000 5 -25.7090 2.00000 6 -25.6140 2.00000 7 -25.5099 2.00000 8 -25.4308 2.00000 9 -25.4045 2.00000 10 -25.1728 2.00000 11 -25.0524 2.00000 12 -25.0069 2.00000 13 -24.6034 2.00000 14 -24.5947 2.00000 15 -24.4415 2.00000 16 -24.4189 2.00000 17 -24.3761 2.00000 18 -24.3540 2.00000 19 -24.3012 2.00000 20 -24.2923 2.00000 21 -24.1319 2.00000 22 -24.0258 2.00000 23 -23.3090 2.00000 24 -23.2863 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----------------------------------------------------------------------------------------------- -.148E+01 0.311E+02 0.158E+03 -.853E-12 -.355E-14 0.445E-11 0.150E+01 -.311E+02 -.158E+03 -.215E-01 0.297E-02 -.350E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.94716 9.78946 15.13257 -0.012635 0.013270 -0.004793 3.34193 4.83916 15.13257 -0.012635 0.013270 -0.004793 6.97448 9.13079 21.23142 0.015791 0.016569 -0.002586 3.36924 4.18050 21.23142 0.015791 0.016569 -0.002586 3.26792 8.20841 19.01422 -0.009442 0.017372 -0.015714 3.79065 1.49488 12.62320 0.010507 -0.052013 -0.024062 6.87316 3.25811 19.01422 -0.009442 0.017372 -0.015714 0.18542 6.44517 12.62320 0.010507 -0.052013 -0.024062 0.90766 2.47330 18.78332 -0.046103 -0.018935 -0.001258 6.28554 7.35977 12.28158 0.008919 0.010837 0.012059 4.51290 7.42359 18.78332 -0.046103 -0.018935 -0.001258 2.68030 2.40947 12.28158 0.008919 0.010837 0.012059 3.36698 8.76586 20.48081 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1.28195 9.51858 13.92380 0.011725 -0.021809 -0.001328 0.50572 7.70120 15.88330 0.011063 0.034919 0.028304 6.71758 1.88598 14.60277 0.021250 0.006931 0.029657 4.11096 2.75090 15.88330 0.011063 0.034919 0.028304 3.11234 6.83628 14.60277 0.021250 0.006931 0.029657 1.29353 0.58037 20.65427 0.029517 -0.014953 0.006500 1.28682 7.88395 22.01235 0.002928 0.020201 -0.017163 4.89876 5.53067 20.65427 0.029517 -0.014953 0.006500 4.89205 2.93366 22.01235 0.002928 0.020201 -0.017163 1.80871 5.51208 20.78152 0.002521 -0.000790 0.035950 1.86358 2.91557 21.98467 -0.029791 -0.007913 -0.029313 5.41394 0.56179 20.78152 0.002521 -0.000790 0.035950 5.46881 7.86586 21.98467 -0.029791 -0.007913 -0.029313 3.47813 5.09638 23.16862 -0.010300 0.005035 -0.000691 3.32121 3.37291 19.40460 0.005423 0.002309 0.000197 7.08337 0.14608 23.16862 -0.010300 0.005035 -0.000691 6.92645 8.32320 19.40460 0.005423 0.002309 0.000197 0.91123 1.34692 17.18375 0.011462 -0.001952 0.009035 5.74860 8.23844 13.34994 -0.002303 0.006284 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-0.009835 -0.021541 -0.028219 0.33846 2.36655 14.39071 -0.003712 -0.008621 0.007132 3.75085 2.07604 15.17505 -0.009835 -0.021541 -0.028219 3.94369 7.31684 14.39071 -0.003712 -0.008621 0.007132 1.13843 1.17193 19.85808 -0.006987 0.009242 -0.014832 1.26574 6.94838 21.67329 0.006187 -0.003743 -0.009277 4.74367 6.12223 19.85808 -0.006987 0.009242 -0.014832 4.87097 1.99809 21.67329 0.006187 -0.003743 -0.009277 2.12064 0.05604 20.45967 -0.031246 0.034313 0.012225 2.12796 8.21434 21.58970 -0.017692 -0.025047 -0.003246 5.72587 5.00633 20.45967 -0.031246 0.034313 0.012225 5.73320 3.26404 21.58970 -0.017692 -0.025047 -0.003246 0.99474 4.97594 20.55828 -0.012509 -0.013259 -0.005096 1.02543 3.21596 21.53966 0.000505 0.001508 0.030549 4.59997 0.02565 20.55828 -0.012509 -0.013259 -0.005096 4.63066 8.16626 21.53966 0.000505 0.001508 0.030549 1.97480 6.11582 19.97263 0.003660 -0.004004 -0.001969 1.87206 1.96347 21.71039 -0.002556 0.001329 -0.003590 5.58004 1.16552 19.97263 0.003660 -0.004004 -0.001969 5.47729 6.91376 21.71039 -0.002556 0.001329 -0.003590 2.78482 5.72712 23.42803 -0.005538 0.012841 -0.002901 2.49652 3.16134 18.90538 -0.000272 0.005402 0.004254 6.39005 0.77683 23.42803 -0.005538 0.012841 -0.002901 6.10175 8.11163 18.90538 -0.000272 0.005402 0.004254 -0.06583 9.38588 23.87994 -0.009339 0.007901 -0.006211 0.50212 7.98660 18.91229 0.003503 -0.005545 0.000783 3.53941 4.43558 23.87994 -0.009339 0.007901 -0.006211 4.10736 3.03631 18.91229 0.003503 -0.005545 0.000783 ----------------------------------------------------------------------------------- total drift: -0.002012 0.000878 -0.008173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7623307946 eV energy without entropy= -504.7623307945 energy(sigma->0) = -504.76233079 d Force = 0.6430573E-03[ 0.724E-04, 0.121E-02] d Energy = 0.7323975E-03-0.893E-04 d Force =-0.4038942E+01[-0.403E+01,-0.404E+01] d Ewald =-0.4038940E+01-0.165E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.7324392E-03 (-0.1185548E-01) number of electron 319.9999982 magnetization augmentation part 24.2940326 magnetization free energy = -0.499455683132E+03 energy without entropy= -0.499455683132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2210012E-03 (-0.2373353E-03) number of electron 319.9999982 magnetization augmentation part 24.2936513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 1.0710 free energy = -0.499455904133E+03 energy without entropy= -0.499455904133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1423593E-04 (-0.4551579E-05) number of electron 319.9999982 magnetization augmentation part 24.2940921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 1.0058 2.0206 free energy = -0.499455889898E+03 energy without entropy= -0.499455889897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1259374E-05 (-0.3157090E-05) number of electron 319.9999982 magnetization augmentation part 24.2940921 magnetization free energy = -0.499455891157E+03 energy without entropy= -0.499455891157E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5953 4 -44.5953 5-100.0647 6 -96.0403 7-100.0647 8 -96.0403 9 -79.8335 10 -75.6999 11 -79.8335 12 -75.6999 13 -80.1660 14 -75.3173 15 -80.1660 16 -75.3173 17 -79.3942 18 -76.1732 19 -79.3942 20 -76.1732 21 -79.7497 22 -75.9416 23 -79.7497 24 -75.9416 25 -78.5541 26 -77.0933 27 -78.5541 28 -77.0933 29 -78.3474 30 -76.7039 31 -78.3474 32 -76.7039 33 -77.5483 34 -77.2686 35 -77.5483 36 -77.2686 37 -80.7449 38 -80.7382 39 -80.7449 40 -80.7382 41 -80.6627 42 -80.5600 43 -80.6627 44 -80.5600 45 -81.6382 46 -79.8744 47 -81.6382 48 -79.8744 49 -42.4823 50 -39.3669 51 -42.4823 52 -39.3669 53 -42.3381 54 -40.5522 55 -42.3381 56 -40.5522 57 -42.2626 58 -39.8527 59 -42.2626 60 -39.8527 61 -41.7185 62 -39.7910 63 -41.7185 64 -39.7910 65 -41.3737 66 -39.7600 67 -41.3737 68 -39.7600 69 -40.0312 70 -40.9824 71 -40.0312 72 -40.9824 73 -43.7925 74 -44.1530 75 -43.7925 76 -44.1530 77 -44.0727 78 -44.1583 79 -44.0727 80 -44.1583 81 -43.9848 82 -44.0671 83 -43.9848 84 -44.0671 85 -43.3968 86 -44.0489 87 -43.3968 88 -44.0489 89 -45.4967 90 -43.2529 91 -45.4967 92 -43.2529 93 -45.4577 94 -43.2347 95 -45.4577 96 -43.2347 E-fermi : -1.7184 XC(G=0): -4.2446 alpha+bet : -3.1374 Fermi energy: -1.7183736195 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5118 2.00000 2 -28.4939 2.00000 3 -26.3426 2.00000 4 -26.3332 2.00000 5 -25.7062 2.00000 6 -25.6104 2.00000 7 -25.5084 2.00000 8 -25.4290 2.00000 9 -25.4019 2.00000 10 -25.1700 2.00000 11 -25.0497 2.00000 12 -25.0045 2.00000 13 -24.6040 2.00000 14 -24.5958 2.00000 15 -24.4463 2.00000 16 -24.4238 2.00000 17 -24.3759 2.00000 18 -24.3538 2.00000 19 -24.3038 2.00000 20 -24.2942 2.00000 21 -24.1288 2.00000 22 -24.0226 2.00000 23 -23.3058 2.00000 24 -23.2829 2.00000 25 -23.0832 2.00000 26 -23.0827 2.00000 27 -22.1714 2.00000 28 -22.1713 2.00000 29 -21.8316 2.00000 30 -21.8217 2.00000 31 -21.6249 2.00000 32 -21.5428 2.00000 33 -21.3495 2.00000 34 -21.2333 2.00000 35 -20.3839 2.00000 36 -20.3206 2.00000 37 -20.2917 2.00000 38 -20.2621 2.00000 39 -20.1137 2.00000 40 -20.0373 2.00000 41 -14.8272 2.00000 42 -14.4288 2.00000 43 -14.1994 2.00000 44 -14.1763 2.00000 45 -13.8362 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289170 Edisp (eV): -5.30728 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 78571.49725 78990.04141-85502.03168 -387.10868 361.47858 323.02245 Hartree 83355.98751 83696.81416-77734.74193 -206.72082 183.81352 187.88079 E(xc) -1470.78301 -1470.05343 -1473.88746 -0.83006 0.92631 0.89740 Local ************************158870.27703 562.96508 -512.56379 -484.64943 n-local -842.95607 -835.55043 -857.06622 -3.19892 0.48644 1.04352 augment 207.35687 208.57680 220.04647 1.96812 -2.11697 -1.60933 Kinetic 6071.44313 6075.96849 6267.18558 33.17213 -31.59578 -27.87214 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66409 -6.39047 -5.82037 0.05793 -0.16684 0.02603 ------------------------------------------------------------------------------------- Total 3.32036 1.53037 -3.29993 0.30478 0.26147 -1.26070 in kB 2.86614 1.32102 -2.84851 0.26309 0.22570 -1.08824 external pressure = 0.45 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 ----------------------------------------------------------------------------------------------- 0.387E+01 0.213E+01 0.145E+03 -.335E+01 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-.725E+01 0.541E+02 -.245E+03 0.798E+01 -.599E+02 0.251E+03 -.742E+00 0.584E+01 -.606E+01 -.531E-04 -.152E-03 0.751E-03 -.334E+02 0.220E+02 -.536E+01 0.398E+02 -.246E+02 0.141E+01 -.636E+01 0.266E+01 0.392E+01 -.664E-04 0.784E-04 -.622E-03 -.725E+01 0.541E+02 -.245E+03 0.798E+01 -.599E+02 0.251E+03 -.742E+00 0.584E+01 -.606E+01 -.531E-04 -.152E-03 0.751E-03 -.334E+02 0.220E+02 -.536E+01 0.398E+02 -.246E+02 0.141E+01 -.636E+01 0.266E+01 0.392E+01 -.664E-04 0.783E-04 -.621E-03 ----------------------------------------------------------------------------------------------- -.157E+01 0.307E+02 0.158E+03 0.632E-12 0.586E-12 -.496E-11 0.156E+01 -.307E+02 -.158E+03 0.223E-02 0.651E-02 -.923E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.94800 9.78949 15.13249 -0.012479 0.010036 -0.003190 3.34276 4.83920 15.13249 -0.012479 0.010036 -0.003190 6.97400 9.13171 21.23127 0.015571 0.012241 -0.000792 3.36876 4.18142 21.23127 0.015571 0.012241 -0.000792 3.26787 8.20818 19.01414 0.005731 0.013686 0.001156 3.79074 1.49459 12.62330 0.005350 0.001172 -0.007411 6.87310 3.25789 19.01414 0.005731 0.013686 0.001156 0.18551 6.44489 12.62330 0.005350 0.001172 -0.007411 0.90757 2.47271 18.78367 -0.043297 -0.014754 -0.001453 6.28588 7.36028 12.28182 0.012791 0.003750 0.014138 4.51280 7.42301 18.78367 -0.043297 -0.014754 -0.001453 2.68065 2.40999 12.28182 0.012791 0.003750 0.014138 3.36661 8.76538 20.48129 -0.016113 -0.016231 0.013821 3.89615 0.32397 11.78621 0.005374 0.011223 0.009734 6.97184 3.81508 20.48129 -0.016113 -0.016231 0.013821 0.29091 5.27426 11.78621 0.005374 0.011223 0.009734 3.11729 9.34856 18.13893 -0.003588 -0.002162 -0.008944 3.54181 0.99341 14.09814 0.007410 -0.000827 -0.004505 6.72252 4.39827 18.13893 -0.003588 -0.002162 -0.008944 -0.06342 5.94371 14.09814 0.007410 -0.000827 -0.004505 2.10536 7.28929 18.97956 0.023422 -0.000955 -0.029229 5.08126 2.28020 12.69373 -0.008504 -0.008982 0.001645 5.71060 2.33899 18.97956 0.023422 -0.000955 -0.029229 1.47603 7.23050 12.69373 -0.008504 -0.008982 0.001645 1.07647 0.58980 16.59483 0.019487 -0.010811 0.004737 5.41931 8.77759 14.18452 0.006413 0.004205 -0.014179 4.68171 5.54009 16.59483 0.019487 -0.010811 0.004737 1.81408 3.82729 14.18452 0.006413 0.004205 -0.014179 1.81945 5.21805 16.61100 0.006140 -0.010330 -0.019708 4.88810 4.56813 13.92396 0.005043 -0.023969 -0.001546 5.42469 0.26775 16.61100 0.006140 -0.010330 -0.019708 1.28287 9.51842 13.92396 0.005043 -0.023969 -0.001546 0.50551 7.70156 15.88340 0.013529 0.028809 0.021650 6.71774 1.88577 14.60348 0.010665 0.008379 0.014986 4.11075 2.75127 15.88340 0.013529 0.028809 0.021650 3.11251 6.83607 14.60348 0.010665 0.008379 0.014986 1.29351 0.58027 20.65404 0.012598 -0.003186 0.006523 1.28652 7.88446 22.01213 -0.006121 0.012627 -0.014273 4.89874 5.53056 20.65404 0.012598 -0.003186 0.006523 4.89175 2.93416 22.01213 -0.006121 0.012627 -0.014273 1.80793 5.51209 20.78131 -0.024819 -0.011472 0.016493 1.86365 2.91545 21.98477 -0.014906 -0.014228 -0.021332 5.41317 0.56180 20.78131 -0.024819 -0.011472 0.016493 5.46888 7.86575 21.98477 -0.014906 -0.014228 -0.021332 3.47698 5.09700 23.16853 -0.009500 0.007984 -0.005391 3.32150 3.37295 19.40464 0.007587 0.006124 0.006105 7.08222 0.14671 23.16853 -0.009500 0.007984 -0.005391 6.92673 8.32324 19.40464 0.007587 0.006124 0.006105 0.91203 1.34693 17.18449 0.013528 -0.014168 -0.001037 5.74873 8.23869 13.34990 -0.002591 0.008641 0.012640 4.51726 6.29723 17.18449 0.013528 -0.014168 -0.001037 2.14349 3.28840 13.34990 -0.002591 0.008641 0.012640 1.81163 0.08265 16.99007 -0.005224 0.023472 -0.001371 4.72757 9.41778 13.87818 0.014174 -0.000082 0.008194 5.41687 5.03295 16.99007 -0.005224 0.023472 -0.001371 1.12233 4.46749 13.87818 0.014174 -0.000082 0.008194 1.08105 4.64596 16.33172 0.006187 -0.008439 -0.010771 5.73367 5.10775 13.93672 0.005165 0.017391 0.010679 4.68629 9.59626 16.33172 0.006187 -0.008439 -0.010771 2.12843 0.15745 13.93672 0.005165 0.017391 0.010679 1.44727 6.13039 16.49866 0.000049 -0.007535 0.015424 4.97052 3.81841 13.26184 -0.001858 0.003578 -0.004186 5.05250 1.18010 16.49866 0.000049 -0.007535 0.015424 1.36529 8.76871 13.26184 -0.001858 0.003578 -0.004186 1.36447 7.93673 15.45949 0.010677 -0.018344 0.009934 6.10396 2.00007 13.77683 -0.006245 -0.014864 -0.011056 4.96970 2.98644 15.45949 0.010677 -0.018344 0.009934 2.49873 6.95037 13.77683 -0.006245 -0.014864 -0.011056 0.14558 7.02637 15.17519 -0.008455 -0.017028 -0.025172 0.33840 2.36634 14.39077 -0.001070 -0.007166 0.008258 3.75081 2.07607 15.17519 -0.008455 -0.017028 -0.025172 3.94364 7.31663 14.39077 -0.001070 -0.007166 0.008258 1.13795 1.17164 19.85763 -0.004984 0.008438 -0.012285 1.26478 6.94870 21.67327 0.007180 0.001627 -0.008199 4.74319 6.12194 19.85763 -0.004984 0.008438 -0.012285 4.87001 1.99841 21.67327 0.007180 0.001627 -0.008199 2.12001 0.05568 20.45949 -0.018400 0.027924 0.009375 2.12763 8.21433 21.58935 -0.012375 -0.023259 -0.006085 5.72524 5.00598 20.45949 -0.018400 0.027924 0.009375 5.73286 3.26404 21.58935 -0.012375 -0.023259 -0.006085 0.99349 4.97536 20.55732 0.010390 -0.000365 0.005897 1.02526 3.21666 21.54179 -0.011528 0.005780 0.022468 4.59873 0.02506 20.55732 0.010390 -0.000365 0.005897 4.63049 8.16695 21.54179 -0.011528 0.005780 0.022468 1.97386 6.11543 19.97191 0.005240 -0.005593 0.005985 1.87143 1.96373 21.70878 -0.000968 0.003099 -0.001743 5.57909 1.16513 19.97191 0.005240 -0.005593 0.005985 5.47667 6.91402 21.70878 -0.000968 0.003099 -0.001743 2.78452 5.72842 23.42839 -0.007461 0.014486 -0.002796 2.49724 3.16156 18.90504 -0.006354 0.003616 0.000782 6.38976 0.77812 23.42839 -0.007461 0.014486 -0.002796 6.10248 8.11186 18.90504 -0.006354 0.003616 0.000782 -0.06688 9.38667 23.87984 -0.008992 0.004067 -0.002111 0.50264 7.98707 18.91263 0.006134 -0.007602 -0.001858 3.53835 4.43637 23.87984 -0.008992 0.004067 -0.002111 4.10788 3.03677 18.91263 0.006134 -0.007602 -0.001858 ----------------------------------------------------------------------------------- total drift: -0.004173 -0.006391 -0.011966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7631723514 eV energy without entropy= -504.7631723513 energy(sigma->0) = -504.76317235 d Force = 0.7906536E-03[ 0.625E-03, 0.957E-03] d Energy = 0.8415568E-03-0.509E-04 d Force =-0.4310282E+01[-0.431E+01,-0.431E+01] d Ewald =-0.4310282E+01-0.676E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000842 1 .order -0.000791 -0.000957 -0.000625 (g-gl).g = 0.385E-02 g.g = 0.353E-02 gl.gl = 0.665E-02 g(Force) = 0.353E-02 g(Stress)= 0.000E+00 ortho = 0.257E-03 gamma = 0.57836 trial = 0.26006 opt step = 0.44914 (harmonic = 0.74973) maximal distance =0.00367870 next E = -504.763419 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3618669E-03 (-0.6271434E-02) number of electron 319.9999983 magnetization augmentation part 24.2939255 magnetization free energy = -0.499456251764E+03 energy without entropy= -0.499456251764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1164700E-03 (-0.1252070E-03) number of electron 319.9999983 magnetization augmentation part 24.2936005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 1.0834 free energy = -0.499456368234E+03 energy without entropy= -0.499456368234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7883667E-05 (-0.2332705E-05) number of electron 319.9999983 magnetization augmentation part 24.2936005 magnetization free energy = -0.499456360351E+03 energy without entropy= -0.499456360351E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6547 2 -41.6547 3 -44.5943 4 -44.5943 5-100.0644 6 -96.0422 7-100.0644 8 -96.0422 9 -79.8324 10 -75.6990 11 -79.8324 12 -75.6990 13 -80.1640 14 -75.3218 15 -80.1640 16 -75.3218 17 -79.3956 18 -76.1762 19 -79.3956 20 -76.1762 21 -79.7504 22 -75.9418 23 -79.7504 24 -75.9418 25 -78.5533 26 -77.0927 27 -78.5533 28 -77.0927 29 -78.3485 30 -76.7038 31 -78.3485 32 -76.7038 33 -77.5485 34 -77.2707 35 -77.5485 36 -77.2707 37 -80.7449 38 -80.7359 39 -80.7449 40 -80.7359 41 -80.6597 42 -80.5587 43 -80.6597 44 -80.5587 45 -81.6370 46 -79.8747 47 -81.6370 48 -79.8747 49 -42.4783 50 -39.3639 51 -42.4783 52 -39.3639 53 -42.3347 54 -40.5493 55 -42.3347 56 -40.5493 57 -42.2616 58 -39.8560 59 -42.2616 60 -39.8560 61 -41.7197 62 -39.7911 63 -41.7197 64 -39.7911 65 -41.3731 66 -39.7573 67 -41.3731 68 -39.7573 69 -40.0308 70 -40.9840 71 -40.0308 72 -40.9840 73 -43.7906 74 -44.1498 75 -43.7906 76 -44.1498 77 -44.0754 78 -44.1571 79 -44.0754 80 -44.1571 81 -43.9757 82 -44.0699 83 -43.9757 84 -44.0699 85 -43.3946 86 -44.0461 87 -43.3946 88 -44.0461 89 -45.4975 90 -43.2544 91 -45.4975 92 -43.2544 93 -45.4572 94 -43.2357 95 -45.4572 96 -43.2357 E-fermi : -1.7204 XC(G=0): -4.2434 alpha+bet : -3.1374 Fermi energy: -1.7203896214 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5119 2.00000 2 -28.4940 2.00000 3 -26.3421 2.00000 4 -26.3328 2.00000 5 -25.7044 2.00000 6 -25.6081 2.00000 7 -25.5075 2.00000 8 -25.4278 2.00000 9 -25.4001 2.00000 10 -25.1682 2.00000 11 -25.0479 2.00000 12 -25.0030 2.00000 13 -24.6043 2.00000 14 -24.5965 2.00000 15 -24.4498 2.00000 16 -24.4274 2.00000 17 -24.3756 2.00000 18 -24.3536 2.00000 19 -24.3056 2.00000 20 -24.2956 2.00000 21 -24.1266 2.00000 22 -24.0202 2.00000 23 -23.3031 2.00000 24 -23.2801 2.00000 25 -23.0834 2.00000 26 -23.0828 2.00000 27 -22.1711 2.00000 28 -22.1710 2.00000 29 -21.8319 2.00000 30 -21.8221 2.00000 31 -21.6228 2.00000 32 -21.5405 2.00000 33 -21.3503 2.00000 34 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2.00000 85 -9.1885 2.00000 86 -8.8765 2.00000 87 -8.7299 2.00000 88 -8.6926 2.00000 89 -8.4909 2.00000 90 -8.4834 2.00000 91 -8.4761 2.00000 92 -8.3497 2.00000 93 -8.3368 2.00000 94 -8.3062 2.00000 95 -8.1891 2.00000 96 -8.1469 2.00000 97 -8.0830 2.00000 98 -8.0690 2.00000 99 -7.9503 2.00000 100 -7.9486 2.00000 101 -7.8953 2.00000 102 -7.8798 2.00000 103 -7.8731 2.00000 104 -7.8518 2.00000 105 -7.7971 2.00000 106 -7.7921 2.00000 107 -7.7351 2.00000 108 -7.7186 2.00000 109 -7.7044 2.00000 110 -7.5236 2.00000 111 -7.4831 2.00000 112 -7.4556 2.00000 113 -7.4448 2.00000 114 -7.3071 2.00000 115 -7.1425 2.00000 116 -6.9448 2.00000 117 -6.8285 2.00000 118 -6.7843 2.00000 119 -6.7759 2.00000 120 -6.7247 2.00000 121 -6.7023 2.00000 122 -6.6631 2.00000 123 -6.4829 2.00000 124 -6.4826 2.00000 125 -6.3408 2.00000 126 -6.3325 2.00000 127 -6.2257 2.00000 128 -6.2125 2.00000 129 -6.1624 2.00000 130 -6.0640 2.00000 131 -6.0199 2.00000 132 -5.9670 2.00000 133 -5.3854 2.00000 134 -5.2910 2.00000 135 -5.2834 2.00000 136 -5.1896 2.00000 137 -5.0081 2.00000 138 -4.9448 2.00000 139 -4.8298 2.00000 140 -4.7644 2.00000 141 -4.4911 2.00000 142 -4.4866 2.00000 143 -4.4265 2.00000 144 -4.2818 2.00000 145 -4.2801 2.00000 146 -4.1472 2.00000 147 -3.9372 2.00000 148 -3.9095 2.00000 149 -3.8331 2.00000 150 -3.8108 2.00000 151 -3.7150 2.00000 152 -3.6945 2.00000 153 -3.6149 2.00000 154 -3.4584 2.00000 155 -2.4628 2.00000 156 -2.3989 2.00000 157 -2.2581 2.00000 158 -2.1552 2.00000 159 -1.9652 2.00000 160 -1.9428 2.00000 161 -1.5006 0.00000 162 -0.2763 0.00000 163 0.0067 0.00000 164 0.3593 0.00000 165 1.0479 0.00000 166 1.2562 0.00000 167 1.5138 0.00000 168 1.8336 0.00000 169 1.9730 0.00000 170 1.9840 0.00000 171 2.0041 0.00000 172 2.2231 0.00000 173 2.4588 0.00000 174 2.5105 0.00000 175 2.7058 0.00000 176 2.7778 0.00000 177 2.8676 0.00000 178 2.9580 0.00000 179 2.9803 0.00000 180 3.0174 0.00000 181 3.0274 0.00000 182 3.1811 0.00000 183 3.1887 0.00000 184 3.2828 0.00000 185 3.3809 0.00000 186 3.5067 0.00000 187 3.5609 0.00000 188 3.7108 0.00000 189 3.7645 0.00000 190 3.7987 0.00000 191 3.7988 0.00000 192 3.9614 0.00000 193 4.1321 0.00000 194 4.1385 0.00000 195 4.1610 0.00000 196 4.2190 0.00000 197 4.3061 0.00000 198 4.4728 0.00000 199 4.4915 0.00000 200 4.6162 0.00000 201 4.7214 0.00000 202 4.9133 0.00000 203 4.9673 0.00000 204 5.0242 0.00000 205 5.1824 0.00000 206 5.2418 0.00000 207 5.2703 0.00000 208 5.2894 0.00000 209 5.3269 0.00000 210 5.3444 0.00000 211 5.4597 0.00000 212 5.5183 0.00000 213 5.5316 0.00000 214 5.5719 0.00000 215 5.6422 0.00000 216 5.6432 0.00000 217 5.7513 0.00000 218 5.7787 0.00000 219 5.7974 0.00000 220 5.8919 0.00000 221 5.9017 0.00000 222 5.9504 0.00000 223 5.9789 0.00000 224 6.1045 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5052 2.00000 2 -28.4962 2.00000 3 -26.3394 2.00000 4 -26.3347 2.00000 5 -25.6855 2.00000 6 -25.6393 2.00000 7 -25.4849 2.00000 8 -25.4466 2.00000 9 -25.3531 2.00000 10 -25.2379 2.00000 11 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----------------------------------------------------------------------------------- 6.94860 9.78951 15.13244 -0.012651 0.007662 -0.002046 3.34337 4.83922 15.13244 -0.012651 0.007662 -0.002046 6.97365 9.13238 21.23116 0.015367 0.008997 0.000093 3.36841 4.18209 21.23116 0.015367 0.008997 0.000093 3.26782 8.20802 19.01409 0.016155 0.010498 0.012496 3.79081 1.49438 12.62337 0.001405 0.038697 0.004384 6.87306 3.25772 19.01409 0.016155 0.010498 0.012496 0.18557 6.44468 12.62337 0.001405 0.038697 0.004384 0.90750 2.47229 18.78392 -0.043358 -0.011989 -0.001841 6.28614 7.36065 12.28199 0.015710 -0.000049 0.015891 4.51274 7.42258 18.78392 -0.043358 -0.011989 -0.001841 2.68090 2.41036 12.28199 0.015710 -0.000049 0.015891 3.36634 8.76503 20.48164 -0.016445 -0.015878 0.004989 3.89592 0.32430 11.78652 0.006587 -0.011689 -0.006751 6.97158 3.81473 20.48164 -0.016445 -0.015878 0.004989 0.29069 5.27460 11.78652 0.006587 -0.011689 -0.006751 3.11760 9.34836 18.13898 -0.003049 0.002866 -0.011597 3.54195 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0.002212 -0.001862 -0.06765 9.38725 23.87977 -0.008565 0.000759 0.001106 0.50303 7.98741 18.91288 0.007788 -0.009213 -0.003878 3.53759 4.43695 23.87977 -0.008565 0.000759 0.001106 4.10826 3.03711 18.91288 0.007788 -0.009213 -0.003878 ----------------------------------------------------------------------------------- total drift: 0.003362 -0.000090 -0.001678 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7635666419 eV energy without entropy= -504.7635666419 energy(sigma->0) = -504.76356664 d Force = 0.3784895E-03[ 0.303E-03, 0.454E-03] d Energy = 0.3942905E-03-0.158E-04 d Force =-0.3132204E+01[-0.313E+01,-0.313E+01] d Ewald =-0.3132205E+01 0.728E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1877267E-04 (-0.2477722E-01) number of electron 319.9999984 magnetization augmentation part 24.2936954 magnetization free energy = -0.499456349462E+03 energy without entropy= -0.499456349462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4388306E-03 (-0.4784071E-03) number of electron 319.9999984 magnetization augmentation part 24.2930495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 1.0877 free energy = -0.499456788292E+03 energy without entropy= -0.499456788292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3149943E-04 (-0.8582877E-05) number of electron 319.9999984 magnetization augmentation part 24.2936294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5544 1.0152 2.0937 free energy = -0.499456756793E+03 energy without entropy= -0.499456756793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1155713E-05 (-0.6910295E-05) number of electron 319.9999984 magnetization augmentation part 24.2936294 magnetization free energy = -0.499456755637E+03 energy without entropy= -0.499456755637E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6523 2 -41.6523 3 -44.5913 4 -44.5913 5-100.0625 6 -96.0449 7-100.0625 8 -96.0449 9 -79.8288 10 -75.6987 11 -79.8288 12 -75.6987 13 -80.1583 14 -75.3343 15 -80.1583 16 -75.3343 17 -79.3975 18 -76.1807 19 -79.3975 20 -76.1807 21 -79.7506 22 -75.9412 23 -79.7506 24 -75.9412 25 -78.5515 26 -77.0912 27 -78.5515 28 -77.0912 29 -78.3484 30 -76.7056 31 -78.3484 32 -76.7056 33 -77.5473 34 -77.2719 35 -77.5473 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0.00000 211 5.4669 0.00000 212 5.5202 0.00000 213 5.5336 0.00000 214 5.5735 0.00000 215 5.6452 0.00000 216 5.6455 0.00000 217 5.7562 0.00000 218 5.7770 0.00000 219 5.8023 0.00000 220 5.8946 0.00000 221 5.9047 0.00000 222 5.9506 0.00000 223 5.9832 0.00000 224 6.1155 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5043 2.00000 2 -28.4953 2.00000 3 -26.3378 2.00000 4 -26.3331 2.00000 5 -25.6807 2.00000 6 -25.6341 2.00000 7 -25.4814 2.00000 8 -25.4429 2.00000 9 -25.3484 2.00000 10 -25.2333 2.00000 11 -25.0367 2.00000 12 -25.0160 2.00000 13 -24.6621 2.00000 14 -24.6487 2.00000 15 -24.4507 2.00000 16 -24.4395 2.00000 17 -24.4162 2.00000 18 -24.4022 2.00000 19 -24.1963 2.00000 20 -24.1646 2.00000 21 -24.0983 2.00000 22 -24.0199 2.00000 23 -23.2923 2.00000 24 -23.2805 2.00000 25 -23.0830 2.00000 26 -23.0825 2.00000 27 -22.1667 2.00000 28 -22.1662 2.00000 29 -21.8594 2.00000 30 -21.8577 2.00000 31 -21.5758 2.00000 32 -21.5336 2.00000 33 -21.3133 2.00000 34 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0.059671 0.026866 0.030234 4.63013 8.16847 21.54644 -0.037512 0.014569 0.005049 1.97180 6.11458 19.97036 0.009260 -0.008870 0.023317 1.87007 1.96429 21.70528 0.002184 0.007219 0.002067 5.57704 1.16428 19.97036 0.009260 -0.008870 0.023317 5.47530 6.91459 21.70528 0.002184 0.007219 0.002067 2.78388 5.73123 23.42918 -0.011583 0.017841 -0.002739 2.49882 3.16205 18.90430 -0.019793 -0.000466 -0.007040 6.38912 0.78094 23.42918 -0.011583 0.017841 -0.002739 6.10406 8.11235 18.90430 -0.019793 -0.000466 -0.007040 -0.06918 9.38840 23.87963 -0.007920 -0.004450 0.006320 0.50379 7.98808 18.91338 0.011981 -0.012342 -0.007914 3.53605 4.43810 23.87963 -0.007920 -0.004450 0.006320 4.10902 3.03779 18.91338 0.011981 -0.012342 -0.007914 ----------------------------------------------------------------------------------- total drift: -0.004583 -0.004927 -0.016239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7638079179 eV energy without entropy= -504.7638079179 energy(sigma->0) = -504.76380792 d Force = 0.2039175E-03[-0.198E-03, 0.605E-03] d Energy = 0.2412760E-03-0.374E-04 d Force =-0.6260143E+01[-0.626E+01,-0.626E+01] d Ewald =-0.6260144E+01 0.346E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3524959E-03 (-0.5170068E-02) number of electron 319.9999984 magnetization augmentation part 24.2938315 magnetization free energy = -0.499457109289E+03 energy without entropy= -0.499457109289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9142492E-04 (-0.9745933E-04) number of electron 319.9999984 magnetization augmentation part 24.2936251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0421 1.0421 free energy = -0.499457200714E+03 energy without entropy= -0.499457200714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4621888E-05 (-0.1578573E-05) number of electron 319.9999984 magnetization augmentation part 24.2936251 magnetization free energy = -0.499457196092E+03 energy without entropy= -0.499457196092E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5903 4 -44.5903 5-100.0617 6 -96.0468 7-100.0617 8 -96.0468 9 -79.8288 10 -75.7004 11 -79.8288 12 -75.7004 13 -80.1575 14 -75.3321 15 -80.1575 16 -75.3321 17 -79.3965 18 -76.1838 19 -79.3965 20 -76.1838 21 -79.7491 22 -75.9435 23 -79.7491 24 -75.9435 25 -78.5509 26 -77.0917 27 -78.5509 28 -77.0917 29 -78.3497 30 -76.7051 31 -78.3497 32 -76.7051 33 -77.5471 34 -77.2746 35 -77.5471 36 -77.2746 37 -80.7430 38 -80.7282 39 -80.7430 40 -80.7282 41 -80.6520 42 -80.5530 43 -80.6520 44 -80.5530 45 -81.6336 46 -79.8739 47 -81.6336 48 -79.8739 49 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-.246E+02 0.150E+01 -.637E+01 0.265E+01 0.391E+01 -.187E-03 -.230E-03 -.749E-03 ----------------------------------------------------------------------------------------------- -.175E+01 0.297E+02 0.158E+03 0.142E-12 0.654E-12 0.496E-11 0.176E+01 -.298E+02 -.158E+03 -.810E-02 0.458E-01 -.164E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.95029 9.78959 15.13229 -0.011093 0.000655 0.002148 3.34505 4.83929 15.13229 -0.011093 0.000655 0.002148 6.97270 9.13429 21.23087 0.014042 -0.000051 0.003202 3.36747 4.18400 21.23087 0.014042 -0.000051 0.003202 3.26783 8.20756 19.01405 0.033404 0.005036 0.036774 3.79098 1.49420 12.62368 -0.002852 0.105324 0.023146 6.87307 3.25727 19.01405 0.033404 0.005036 0.036774 0.18574 6.44449 12.62368 -0.002852 0.105324 0.023146 0.90717 2.47107 18.78463 -0.035787 -0.004886 -0.004102 6.28692 7.36167 12.28254 0.015744 -0.007201 0.017229 4.51240 7.42136 18.78463 -0.035787 -0.004886 -0.004102 2.68169 2.41138 12.28254 0.015744 -0.007201 0.017229 3.36553 8.76399 20.48257 -0.016146 -0.013498 -0.019754 3.89532 0.32504 11.78723 0.009164 -0.057391 -0.039831 6.97076 3.81369 20.48257 -0.016146 -0.013498 -0.019754 0.29008 5.27534 11.78723 0.009164 -0.057391 -0.039831 3.11848 9.34784 18.13906 -0.000908 0.013216 -0.013564 3.54237 0.99403 14.09807 0.008193 -0.008790 0.012337 6.72371 4.39755 18.13906 -0.000908 0.013216 -0.013564 -0.06286 5.94432 14.09807 0.008193 -0.008790 0.012337 2.10613 7.28898 18.97830 -0.011371 -0.015640 -0.033042 5.08176 2.27990 12.69351 -0.000274 -0.018297 0.008956 5.71137 2.33868 18.97830 -0.011371 -0.015640 -0.033042 1.47653 7.23019 12.69351 -0.000274 -0.018297 0.008956 1.07737 0.58904 16.59597 0.042527 0.000222 0.041665 5.42011 8.77874 14.18562 -0.011351 0.014261 -0.048049 4.68260 5.53933 16.59597 0.042527 0.000222 0.041665 1.81487 3.82845 14.18562 -0.011351 0.014261 -0.048049 1.82022 5.21518 16.60962 -0.012118 -0.023679 -0.021157 4.89061 4.56758 13.92438 -0.009389 -0.028631 -0.001306 5.42546 0.26488 16.60962 -0.012118 -0.023679 -0.021157 1.28538 9.51787 13.92438 -0.009389 -0.028631 -0.001306 0.50498 7.70265 15.88371 0.016229 0.013638 0.006763 6.71817 1.88523 14.60542 -0.013408 0.012588 -0.019426 4.11022 2.75236 15.88371 0.016229 0.013638 0.006763 3.11293 6.83552 14.60542 -0.013408 0.012588 -0.019426 1.29339 0.58005 20.65342 -0.024030 0.023852 0.006988 1.28561 7.88584 22.01147 -0.026086 -0.004130 -0.009221 4.89862 5.53034 20.65342 -0.024030 0.023852 0.006988 4.89084 2.93555 22.01147 -0.026086 -0.004130 -0.009221 1.80550 5.51199 20.78067 -0.078164 -0.033160 -0.023865 1.86388 2.91502 21.98503 0.014796 -0.026334 -0.006162 5.41074 0.56170 20.78067 -0.078164 -0.033160 -0.023865 5.46912 7.86532 21.98503 0.014796 -0.026334 -0.006162 3.47375 5.09879 23.16825 -0.008122 0.015134 -0.014719 3.32233 3.37312 19.40483 0.010542 0.014028 0.018212 7.07899 0.14849 23.16825 -0.008122 0.015134 -0.014719 6.92757 8.32341 19.40483 0.010542 0.014028 0.018212 0.91430 1.34683 17.18647 0.017448 -0.040584 -0.023593 5.74908 8.23943 13.34988 -0.004301 0.015380 0.028633 4.51954 6.29713 17.18647 0.017448 -0.040584 -0.023593 2.14384 3.28913 13.34988 -0.004301 0.015380 0.028633 1.81478 0.08263 16.98975 -0.031808 0.039134 -0.015161 4.72811 9.41989 13.87916 0.037624 -0.023208 0.020659 5.42002 5.03293 16.98975 -0.031808 0.039134 -0.015161 1.12287 4.46960 13.87916 0.037624 -0.023208 0.020659 1.08256 4.64376 16.32559 0.021579 0.000226 -0.004603 5.73545 5.10754 13.93712 0.015336 0.021325 0.008371 4.68779 9.59406 16.32559 0.021579 0.000226 -0.004603 2.13021 0.15725 13.93712 0.015336 0.021325 0.008371 1.44783 6.12744 16.49967 0.000992 -0.003421 0.016240 4.97217 3.81804 13.26195 0.000499 0.003603 -0.003540 5.05307 1.17715 16.49967 0.000992 -0.003421 0.016240 1.36694 8.76834 13.26195 0.000499 0.003603 -0.003540 1.36592 7.93432 15.46155 0.002879 -0.016405 0.013078 6.10400 1.99854 13.77735 0.004748 -0.014663 0.011424 4.97115 2.98402 15.46155 0.002879 -0.016405 0.013078 2.49877 6.94884 13.77735 0.004748 -0.014663 0.011424 0.14544 7.02643 15.17551 -0.003605 -0.002708 -0.014028 0.33826 2.36573 14.39098 0.005450 -0.003409 0.011148 3.75067 2.07614 15.17551 -0.003605 -0.002708 -0.014028 3.94349 7.31603 14.39098 0.005450 -0.003409 0.011148 1.13662 1.17087 19.85635 0.000438 0.005845 -0.005099 1.26214 6.94965 21.67320 0.008765 0.014079 -0.006115 4.74186 6.12116 19.85635 0.000438 0.005845 -0.005099 4.86737 1.99935 21.67320 0.008765 0.014079 -0.006115 2.11828 0.05475 20.45902 0.013353 0.012005 0.002273 2.12669 8.21425 21.58834 0.000355 -0.018628 -0.013346 5.72351 5.00505 20.45902 0.013353 0.012005 0.002273 5.73192 3.26396 21.58834 0.000355 -0.018628 -0.013346 0.99023 4.97382 20.55475 0.058993 0.026254 0.031752 1.02467 3.21864 21.54776 -0.038635 0.014290 0.002735 4.59546 0.02352 20.55475 0.058993 0.026254 0.031752 4.62990 8.16894 21.54776 -0.038635 0.014290 0.002735 1.97126 6.11431 19.97001 0.009139 -0.009045 0.025763 1.86969 1.96447 21.70431 0.002835 0.003969 0.001611 5.57649 1.16401 19.97001 0.009139 -0.009045 0.025763 5.47493 6.91477 21.70431 0.002835 0.003969 0.001611 2.78366 5.73208 23.42939 -0.011158 0.016948 -0.003519 2.49920 3.16219 18.90407 -0.018428 -0.000204 -0.005956 6.38890 0.78179 23.42939 -0.011158 0.016948 -0.003519 6.10443 8.11249 18.90407 -0.018428 -0.000204 -0.005956 -0.06985 9.38887 23.87959 -0.007895 -0.004393 0.005956 0.50415 7.98833 18.91356 0.011859 -0.012653 -0.007904 3.53538 4.43857 23.87959 -0.007895 -0.004393 0.005956 4.10938 3.03803 18.91356 0.011859 -0.012653 -0.007904 ----------------------------------------------------------------------------------- total drift: -0.002473 -0.003673 -0.001349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7642414756 eV energy without entropy= -504.7642414755 energy(sigma->0) = -504.76424148 d Force = 0.4203228E-03[ 0.411E-03, 0.430E-03] d Energy = 0.4335576E-03-0.132E-04 d Force =-0.2884614E+01[-0.288E+01,-0.289E+01] d Ewald =-0.2884615E+01 0.717E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000434 1 .order -0.000420 -0.000430 -0.000411 (g-gl).g = 0.801E-02 g.g = 0.733E-02 gl.gl = 0.353E-02 g(Force) = 0.733E-02 g(Stress)= 0.000E+00 ortho =-0.523E-03 gamma = 2.27010 trial = 0.06998 opt step = 0.27991 (harmonic = 1.54594) maximal distance =0.00527270 next E = -504.768558 (d E = -0.00475) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2784647E-03 (-0.4598628E-01) number of electron 319.9999985 magnetization augmentation part 24.2945543 magnetization free energy = -0.499457479178E+03 energy without entropy= -0.499457479178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7649635E-03 (-0.8309192E-03) number of electron 319.9999985 magnetization augmentation part 24.2940400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0612 1.0612 free energy = -0.499458244142E+03 energy without entropy= -0.499458244142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4389661E-04 (-0.1368821E-04) number of electron 319.9999985 magnetization augmentation part 24.2945992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5382 1.0222 2.0541 free energy = -0.499458200245E+03 energy without entropy= -0.499458200245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2796532E-05 (-0.1131587E-04) number of electron 319.9999985 magnetization augmentation part 24.2947143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 2.2696 0.9844 0.9844 free energy = -0.499458197449E+03 energy without entropy= -0.499458197449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5499678E-06 (-0.1843149E-05) number of electron 319.9999985 magnetization augmentation part 24.2947143 magnetization free energy = -0.499458197999E+03 energy without entropy= -0.499458197999E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5881 4 -44.5881 5-100.0584 6 -96.0496 7-100.0584 8 -96.0496 9 -79.8278 10 -75.7071 11 -79.8278 12 -75.7071 13 -80.1542 14 -75.3286 15 -80.1542 16 -75.3286 17 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289158 Edisp (eV): -5.30702 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 78589.06411 79012.18908-85520.82516 -387.09003 365.59266 321.62382 Hartree 83375.22756 83718.46242-77754.25411 -206.13692 184.73188 187.50869 E(xc) -1470.80969 -1470.06913 -1473.89205 -0.82770 0.94844 0.89321 Local ************************158908.66002 561.94412 -516.33058 -483.04100 n-local -842.96368 -835.40540 -857.02716 -3.17837 0.52064 1.03838 augment 207.37733 208.59103 220.03856 1.99964 -2.20618 -1.60681 Kinetic 6071.88958 6076.03829 6266.94129 33.58813 -32.91869 -27.84817 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67079 -6.39193 -5.81720 0.06425 -0.16206 0.02049 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0.010795 -0.008284 0.005448 3.26812 8.20718 19.01429 0.015947 0.010043 0.034465 3.79108 1.49488 12.62419 0.008875 0.060174 -0.004909 6.87336 3.25689 19.01429 0.015947 0.010043 0.034465 0.18585 6.44517 12.62419 0.008875 0.060174 -0.004909 0.90657 2.46996 18.78523 -0.011099 -0.005138 -0.006026 6.28777 7.36249 12.28316 -0.001017 0.006575 0.015175 4.51180 7.42025 18.78523 -0.011099 -0.005138 -0.006026 2.68253 2.41219 12.28316 -0.001017 0.006575 0.015175 3.36469 8.76297 20.48328 -0.015449 -0.011225 -0.032558 3.89486 0.32523 11.78754 0.004975 -0.036001 -0.025320 6.96993 3.81267 20.48328 -0.015449 -0.011225 -0.032558 0.28962 5.27552 11.78754 0.004975 -0.036001 -0.025320 3.11923 9.34749 18.13901 0.005379 0.009661 -0.001866 3.54281 0.99435 14.09809 0.005673 -0.006751 0.028497 6.72447 4.39719 18.13901 0.005379 0.009661 -0.001866 -0.06243 5.94465 14.09809 0.005673 -0.006751 0.028497 2.10657 7.28865 18.97721 -0.025700 -0.020355 -0.030035 5.08205 2.27954 12.69342 0.016251 -0.010845 0.014805 5.71180 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5.00455 20.45873 0.026881 0.005148 -0.001005 5.73130 3.26375 21.58758 0.004681 -0.015332 -0.016242 0.98856 4.97302 20.55329 0.057453 0.024547 0.037078 1.02398 3.22006 21.55171 -0.042084 0.013564 -0.003170 4.59379 0.02272 20.55329 0.057453 0.024547 0.037078 4.62922 8.17036 21.55171 -0.042084 0.013564 -0.003170 1.96962 6.11350 19.96894 0.008683 -0.009878 0.034406 1.86857 1.96502 21.70138 0.004650 -0.005987 -0.000104 5.57486 1.16321 19.96894 0.008683 -0.009878 0.034406 5.47381 6.91531 21.70138 0.004650 -0.005987 -0.000104 2.78301 5.73463 23.43003 -0.010668 0.016211 -0.005094 2.50032 3.16260 18.90337 -0.013756 0.000658 -0.002284 6.38824 0.78434 23.43003 -0.010668 0.016211 -0.005094 6.10555 8.11290 18.90337 -0.013756 0.000658 -0.002284 -0.07187 9.39027 23.87948 -0.008310 -0.002392 0.003044 0.50523 7.98906 18.91411 0.012515 -0.013733 -0.008047 3.53337 4.43998 23.87948 -0.008310 -0.002392 0.003044 4.11046 3.03876 18.91411 0.012515 -0.013733 -0.008047 ----------------------------------------------------------------------------------- total drift: 0.003056 -0.000620 0.002900 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7652172575 eV energy without entropy= -504.7652172575 energy(sigma->0) = -504.76521726 d Force = 0.9770919E-03[ 0.722E-03, 0.123E-02] d Energy = 0.9757820E-03 0.131E-05 d Force =-0.8644013E+01[-0.864E+01,-0.865E+01] d Ewald =-0.8644015E+01 0.157E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2366942E-02 (-0.1850172E+00) number of electron 319.9999988 magnetization augmentation part 24.2957858 magnetization free energy = -0.499455830507E+03 energy without entropy= -0.499455830507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3146230E-02 (-0.3396245E-02) number of electron 319.9999988 magnetization augmentation part 24.2949924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0497 1.0497 free energy = -0.499458976737E+03 energy without entropy= -0.499458976737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1896455E-03 (-0.5357148E-04) number of electron 319.9999988 magnetization augmentation part 24.2959938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5386 1.0196 2.0576 free energy = -0.499458787091E+03 energy without entropy= -0.499458787091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1752699E-04 (-0.4669201E-04) number of electron 319.9999988 magnetization augmentation part 24.2962036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 2.2537 0.9850 0.9850 free energy = -0.499458769564E+03 energy without entropy= -0.499458769564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2279063E-05 (-0.7813242E-05) number of electron 319.9999988 magnetization augmentation part 24.2962036 magnetization free energy = -0.499458771843E+03 energy without entropy= -0.499458771843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6497 2 -41.6497 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-.211E+01 0.152E-03 -.747E-04 0.405E-03 0.384E+02 0.109E+02 -.378E+01 -.450E+02 -.126E+02 -.259E+00 0.663E+01 0.162E+01 0.401E+01 0.337E-04 0.163E-03 -.103E-02 -.730E+01 0.540E+02 -.245E+03 0.803E+01 -.599E+02 0.251E+03 -.746E+00 0.584E+01 -.607E+01 -.320E-03 0.514E-04 0.147E-02 -.334E+02 0.217E+02 -.563E+01 0.398E+02 -.244E+02 0.169E+01 -.637E+01 0.264E+01 0.390E+01 -.106E-03 0.190E-03 -.730E-03 -.730E+01 0.540E+02 -.245E+03 0.803E+01 -.599E+02 0.251E+03 -.746E+00 0.584E+01 -.607E+01 -.320E-03 0.496E-04 0.147E-02 -.334E+02 0.217E+02 -.563E+01 0.398E+02 -.244E+02 0.169E+01 -.637E+01 0.264E+01 0.390E+01 -.105E-03 0.189E-03 -.730E-03 ----------------------------------------------------------------------------------------------- -.187E+01 0.289E+02 0.159E+03 -.149E-12 -.120E-11 0.101E-11 0.188E+01 -.288E+02 -.159E+03 -.680E-02 -.161E-01 -.156E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.95452 9.78985 15.13191 -0.000785 -0.019309 0.014796 3.34928 4.83955 15.13191 -0.000785 -0.019309 0.014796 6.97050 9.13944 21.23013 0.004595 -0.024792 0.009641 3.36527 4.18915 21.23013 0.004595 -0.024792 0.009641 3.26870 8.20642 19.01476 -0.019059 0.020294 0.028938 3.79129 1.49625 12.62520 0.031473 -0.028165 -0.060724 6.87394 3.25613 19.01476 -0.019059 0.020294 0.028938 0.18606 6.44654 12.62520 0.031473 -0.028165 -0.060724 0.90536 2.46774 18.78642 0.036878 -0.005268 -0.009257 6.28946 7.36413 12.28439 -0.035212 0.032822 0.010199 4.51059 7.41803 18.78642 0.036878 -0.005268 -0.009257 2.68423 2.41383 12.28439 -0.035212 0.032822 0.010199 3.36302 8.76093 20.48469 -0.013802 -0.006446 -0.057353 3.89394 0.32560 11.78815 -0.001780 0.004948 0.002049 6.96825 3.81064 20.48469 -0.013802 -0.006446 -0.057353 0.28871 5.27590 11.78815 -0.001780 0.004948 0.002049 3.12074 9.34678 18.13891 0.017822 0.002684 0.021325 3.54368 0.99500 14.09813 0.000576 -0.002855 0.060446 6.72597 4.39648 18.13891 0.017822 0.002684 0.021325 -0.06156 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2.00154 21.67291 0.002972 0.022959 -0.005449 2.11509 0.05326 20.45816 0.054000 -0.008353 -0.007482 2.12482 8.21363 21.58606 0.013182 -0.008813 -0.021655 5.72033 5.00355 20.45816 0.054000 -0.008353 -0.007482 5.73006 3.26333 21.58606 0.013182 -0.008813 -0.021655 0.98522 4.97142 20.55039 0.054742 0.021261 0.047736 1.02261 3.22290 21.55962 -0.046873 0.011260 -0.014188 4.59045 0.02112 20.55039 0.054742 0.021261 0.047736 4.62784 8.17320 21.55962 -0.046873 0.011260 -0.014188 1.96635 6.11190 19.96681 0.008103 -0.011004 0.051099 1.86632 1.96611 21.69554 0.008110 -0.024180 -0.002909 5.57159 1.16160 19.96681 0.008103 -0.011004 0.051099 5.47156 6.91641 21.69554 0.008110 -0.024180 -0.002909 2.78170 5.73973 23.43130 -0.008451 0.013192 -0.008619 2.50257 3.16342 18.90198 -0.004656 0.002462 0.004946 6.38693 0.78944 23.43130 -0.008451 0.013192 -0.008619 6.10780 8.11371 18.90198 -0.004656 0.002462 0.004946 -0.07589 9.39309 23.87926 -0.008345 0.000829 -0.001850 0.50739 7.99051 18.91520 0.013516 -0.015843 -0.008253 3.52934 4.44279 23.87926 -0.008345 0.000829 -0.001850 4.11262 3.04022 18.91520 0.013516 -0.015843 -0.008253 ----------------------------------------------------------------------------------- total drift: 0.005854 -0.001363 0.006519 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7657144964 eV energy without entropy= -504.7657144964 energy(sigma->0) = -504.76571450 d Force = 0.4775658E-03[-0.490E-03, 0.144E-02] d Energy = 0.4972389E-03-0.197E-04 d Force =-0.1724375E+02[-0.172E+02,-0.173E+02] d Ewald =-0.1724375E+02 0.628E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4221721E-03 (-0.3952652E-01) number of electron 319.9999990 magnetization augmentation part 24.2966759 magnetization free energy = -0.499459191736E+03 energy without entropy= -0.499459191736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6874779E-03 (-0.7508713E-03) number of electron 319.9999990 magnetization augmentation part 24.2966970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 1.0271 free energy = -0.499459879214E+03 energy without entropy= -0.499459879214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4279189E-04 (-0.1281123E-04) number of electron 319.9999990 magnetization augmentation part 24.2967839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 1.0105 2.0841 free energy = -0.499459836422E+03 energy without entropy= -0.499459836422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4469155E-05 (-0.1037529E-04) number of electron 319.9999990 magnetization augmentation part 24.2967916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 2.2529 0.9928 0.9928 free energy = -0.499459831953E+03 energy without entropy= -0.499459831953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1316585E-05 (-0.1998784E-05) number of electron 319.9999990 magnetization augmentation part 24.2967916 magnetization free energy = -0.499459833270E+03 energy without entropy= -0.499459833270E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6494 2 -41.6494 3 -44.5841 4 -44.5841 5-100.0503 6 -96.0550 7-100.0503 8 -96.0550 9 -79.8205 10 -75.7177 11 -79.8205 12 -75.7177 13 -80.1535 14 -75.3248 15 -80.1535 16 -75.3248 17 -79.3847 18 -76.1983 19 -79.3847 20 -76.1983 21 -79.7274 22 -75.9562 23 -79.7274 24 -75.9562 25 -78.5493 26 -77.0984 27 -78.5493 28 -77.0984 29 -78.3548 30 -76.7049 31 -78.3548 32 -76.7049 33 -77.5379 34 -77.2938 35 -77.5379 36 -77.2938 37 -80.7402 38 -80.7151 39 -80.7402 40 -80.7151 41 -80.6441 42 -80.5386 43 -80.6441 44 -80.5386 45 -81.6319 46 -79.8667 47 -81.6319 48 -79.8667 49 -42.4769 50 -39.3708 51 -42.4769 52 -39.3708 53 -42.3400 54 -40.5620 55 -42.3400 56 -40.5620 57 -42.2618 58 -39.8563 59 -42.2618 60 -39.8563 61 -41.7451 62 -39.8016 63 -41.7451 64 -39.8016 65 -41.3692 66 -39.7635 67 -41.3692 68 -39.7635 69 -40.0112 70 -41.0090 71 -40.0112 72 -41.0090 73 -43.7685 74 -44.1346 75 -43.7685 76 -44.1346 77 -44.0823 78 -44.1343 79 -44.0823 80 -44.1343 81 -43.9563 82 -44.0725 83 -43.9563 84 -44.0725 85 -43.3781 86 -44.0200 87 -43.3781 88 -44.0200 89 -45.4899 90 -43.2517 91 -45.4899 92 -43.2517 93 -45.4502 94 -43.2188 95 -45.4502 96 -43.2188 E-fermi : -1.7219 XC(G=0): -4.2348 alpha+bet : -3.1374 Fermi energy: -1.7219231242 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5017 2.00000 2 -28.4837 2.00000 3 -26.3341 2.00000 4 -26.3251 2.00000 5 -25.6899 2.00000 6 -25.5920 2.00000 7 -25.4969 2.00000 8 -25.4144 2.00000 9 -25.3861 2.00000 10 -25.1551 2.00000 11 -25.0337 2.00000 12 -24.9894 2.00000 13 -24.5928 2.00000 14 -24.5846 2.00000 15 -24.4747 2.00000 16 -24.4524 2.00000 17 -24.3634 2.00000 18 -24.3445 2.00000 19 -24.2925 2.00000 20 -24.2794 2.00000 21 -24.1173 2.00000 22 -24.0101 2.00000 23 -23.3041 2.00000 24 -23.2809 2.00000 25 -23.0919 2.00000 26 -23.0913 2.00000 27 -22.1604 2.00000 28 -22.1592 2.00000 29 -21.8454 2.00000 30 -21.8369 2.00000 31 -21.6321 2.00000 32 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0.243E-04 0.763E-04 -.106E-03 0.577E+02 -.570E+02 -.209E+03 -.636E+02 0.627E+02 0.211E+03 0.587E+01 -.569E+01 -.212E+01 0.277E-04 0.959E-05 0.305E-03 0.384E+02 0.109E+02 -.370E+01 -.450E+02 -.126E+02 -.346E+00 0.663E+01 0.162E+01 0.402E+01 0.244E-04 0.764E-04 -.106E-03 -.730E+01 0.540E+02 -.245E+03 0.804E+01 -.598E+02 0.251E+03 -.746E+00 0.584E+01 -.607E+01 -.120E-03 -.947E-05 0.748E-03 -.334E+02 0.217E+02 -.571E+01 0.398E+02 -.243E+02 0.178E+01 -.636E+01 0.263E+01 0.390E+01 -.348E-04 0.229E-04 -.273E-05 -.730E+01 0.540E+02 -.245E+03 0.804E+01 -.598E+02 0.251E+03 -.746E+00 0.584E+01 -.607E+01 -.121E-03 -.104E-04 0.750E-03 -.334E+02 0.217E+02 -.571E+01 0.398E+02 -.243E+02 0.178E+01 -.636E+01 0.263E+01 0.390E+01 -.346E-04 0.226E-04 -.256E-05 ----------------------------------------------------------------------------------------------- -.174E+01 0.287E+02 0.159E+03 0.426E-12 0.298E-12 -.334E-12 0.177E+01 -.286E+02 -.159E+03 -.230E-01 -.667E-02 -.446E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.95570 9.78974 15.13195 0.001601 -0.023125 0.017311 3.35046 4.83944 15.13195 0.001601 -0.023125 0.017311 6.96993 9.14066 21.23002 0.000008 -0.029317 0.008491 3.36469 4.19036 21.23002 0.000008 -0.029317 0.008491 3.26877 8.20630 19.01523 -0.025375 -0.013570 -0.000411 3.79168 1.49655 12.62505 0.019134 -0.013945 -0.035384 6.87400 3.25600 19.01523 -0.025375 -0.013570 -0.000411 0.18645 6.44685 12.62505 0.019134 -0.013945 -0.035384 0.90520 2.46675 18.78684 0.032117 0.007711 -0.004721 6.28984 7.36512 12.28500 -0.021964 0.019676 0.006228 4.51043 7.41705 18.78684 0.032117 0.007711 -0.004721 2.68461 2.41483 12.28500 -0.021964 0.019676 0.006228 3.36218 8.76002 20.48475 -0.018172 -0.000364 -0.043557 3.89354 0.32580 11.78843 -0.001076 -0.002262 -0.007220 6.96742 3.80972 20.48475 -0.018172 -0.000364 -0.043557 0.28830 5.27610 11.78843 -0.001076 -0.002262 -0.007220 3.12154 9.34650 18.13907 0.019113 0.005643 0.026694 3.54405 0.99525 14.09872 0.002264 -0.001233 0.043775 6.72678 4.39621 18.13907 0.019113 0.005643 0.026694 -0.06118 5.94554 14.09872 0.002264 -0.001233 0.043775 2.10731 7.28746 18.97389 -0.043473 -0.015211 -0.018636 5.08333 2.27855 12.69343 0.042278 0.000393 0.020797 5.71255 2.33717 18.97389 -0.043473 -0.015211 -0.018636 1.47810 7.22885 12.69343 0.042278 0.000393 0.020797 1.08103 0.58737 16.60033 -0.002870 0.006465 -0.014435 5.42174 8.78204 14.18634 0.015736 -0.011077 -0.033414 4.68626 5.53767 16.60033 -0.002870 0.006465 -0.014435 1.81651 3.83175 14.18634 0.015736 -0.011077 -0.033414 1.82169 5.20725 16.60544 -0.002173 -0.001778 -0.004132 4.89647 4.56528 13.92547 -0.007242 0.011959 0.012594 5.42693 0.25696 16.60544 -0.002173 -0.001778 -0.004132 1.29124 9.51557 13.92547 -0.007242 0.011959 0.012594 0.50417 7.70556 15.88454 -0.003895 -0.036593 -0.022096 6.71843 1.88437 14.60913 -0.025354 0.011378 -0.055558 4.10941 2.75527 15.88454 -0.003895 -0.036593 -0.022096 3.11320 6.83466 14.60913 -0.025354 0.011378 -0.055558 1.29182 0.58069 20.65215 -0.034646 0.030792 0.006143 1.28221 7.88897 22.00953 -0.021091 -0.009349 -0.001622 4.89705 5.53098 20.65215 -0.034646 0.030792 0.006143 4.88744 2.93868 22.00953 -0.021091 -0.009349 -0.001622 1.79644 5.51060 20.77783 -0.016890 0.006223 -0.035065 1.86514 2.91312 21.98555 0.005496 0.013696 0.003602 5.40167 0.56030 20.77783 -0.016890 0.006223 -0.035065 5.47038 7.86342 21.98555 0.005496 0.013696 0.003602 3.46543 5.10375 23.16706 -0.007286 0.008873 0.001416 3.32468 3.37409 19.40594 -0.005075 0.007292 -0.005600 7.07066 0.15346 23.16706 -0.007286 0.008873 0.001416 6.92991 8.32439 19.40594 -0.005075 0.007292 -0.005600 0.92073 1.34497 17.19053 0.006991 -0.008299 -0.002649 5.74974 8.24200 13.35106 -0.007927 0.022518 0.025817 4.52596 6.29526 17.19053 0.006991 -0.008299 -0.002649 2.14450 3.29170 13.35106 -0.007927 0.022518 0.025817 1.82169 0.08395 16.98846 0.011925 0.003224 0.008825 4.73089 9.42433 13.88237 0.011338 -0.007163 -0.001537 5.42693 5.03425 16.98846 0.011925 0.003224 0.008825 1.12566 4.47403 13.88237 0.011338 -0.007163 -0.001537 1.08715 4.63817 16.30991 0.005474 -0.012794 -0.007127 5.74047 5.10777 13.93840 0.000201 0.000292 -0.000321 4.69238 9.58846 16.30991 0.005474 -0.012794 -0.007127 2.13524 0.15747 13.93840 0.000201 0.000292 -0.000321 1.44931 6.11985 16.50289 0.001704 -0.003593 0.017950 4.97642 3.81719 13.26201 0.011176 -0.001215 -0.009012 5.05454 1.16956 16.50289 0.001704 -0.003593 0.017950 1.37118 8.76748 13.26201 0.011176 -0.001215 -0.009012 1.36972 7.92764 15.46726 0.005305 -0.003261 0.010843 6.10442 1.99414 13.77931 0.014684 -0.002316 0.029472 4.97496 2.97734 15.46726 0.005305 -0.003261 0.010843 2.49918 6.94443 13.77931 0.014684 -0.002316 0.029472 0.14505 7.02672 15.17600 0.011253 0.029886 0.017347 0.33818 2.36415 14.39194 0.004139 0.002419 0.012941 3.75028 2.07642 15.17600 0.011253 0.029886 0.017347 3.94342 7.31445 14.39194 0.004139 0.002419 0.012941 1.13333 1.16910 19.85301 0.006846 0.010272 -0.000516 1.25579 6.95266 21.67278 -0.002200 0.009653 -0.009928 4.73856 6.11940 19.85301 0.006846 0.010272 -0.000516 4.86102 2.00237 21.67278 -0.002200 0.009653 -0.009928 2.11471 0.05276 20.45785 0.021857 0.012221 0.000993 2.12442 8.21337 21.58522 -0.002995 -0.012077 -0.013923 5.71994 5.00305 20.45785 0.021857 0.012221 0.000993 5.72966 3.26308 21.58522 -0.002995 -0.012077 -0.013923 0.98432 4.97095 20.54962 0.022015 0.003195 0.036722 1.02159 3.22421 21.56282 -0.021248 -0.000228 -0.005729 4.58956 0.02065 20.54962 0.022015 0.003195 0.036722 4.62682 8.17450 21.56282 -0.021248 -0.000228 -0.005729 1.96505 6.11111 19.96639 0.006179 -0.001237 0.036309 1.86545 1.96634 21.69305 0.008512 -0.019245 -0.001611 5.57029 1.16082 19.96639 0.006179 -0.001237 0.036309 5.47069 6.91664 21.69305 0.008512 -0.019245 -0.001611 2.78106 5.74200 23.43176 -0.006421 0.010715 -0.009940 2.50347 3.16379 18.90144 -0.004726 0.002517 0.006612 6.38630 0.79171 23.43176 -0.006421 0.010715 -0.009940 6.10871 8.11408 18.90144 -0.004726 0.002517 0.006612 -0.07767 9.39428 23.87914 -0.009279 0.004669 -0.005832 0.50843 7.99098 18.91558 0.004031 -0.012433 -0.000903 3.52757 4.44399 23.87914 -0.009279 0.004669 -0.005832 4.11366 3.04068 18.91558 0.004031 -0.012433 -0.000903 ----------------------------------------------------------------------------------- total drift: 0.005131 -0.001857 0.003649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7669369607 eV energy without entropy= -504.7669369607 energy(sigma->0) = -504.76693696 d Force = 0.1209198E-02[ 0.837E-03, 0.158E-02] d Energy = 0.1222464E-02-0.133E-04 d Force =-0.7250329E+01[-0.725E+01,-0.726E+01] d Ewald =-0.7250325E+01-0.320E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001222 1 .order -0.001209 -0.001581 -0.000837 (g-gl).g = 0.662E-02 g.g = 0.912E-02 gl.gl = 0.733E-02 g(Force) = 0.912E-02 g(Stress)= 0.000E+00 ortho =-0.117E-02 gamma = 0.90305 trial = 0.19594 opt step = 0.41620 (harmonic = 0.41620) maximal distance =0.00679503 next E = -504.767394 (d E = -0.00168) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4859716E-03 (-0.4995961E-01) number of electron 319.9999992 magnetization augmentation part 24.2974514 magnetization free energy = -0.499459345982E+03 energy without entropy= -0.499459345982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8582420E-03 (-0.9439120E-03) number of electron 319.9999992 magnetization augmentation part 24.2975413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 1.0315 free energy = -0.499460204224E+03 energy without entropy= -0.499460204224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5951383E-04 (-0.1651485E-04) number of electron 319.9999992 magnetization augmentation part 24.2976371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 1.0100 2.0815 free energy = -0.499460144710E+03 energy without entropy= -0.499460144710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8398223E-05 (-0.1327218E-04) number of electron 319.9999992 magnetization augmentation part 24.2976188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 2.2483 0.9977 0.9977 free energy = -0.499460136312E+03 energy without entropy= -0.499460136312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1208802E-05 (-0.2537044E-05) number of electron 319.9999992 magnetization augmentation part 24.2976188 magnetization free energy = -0.499460137520E+03 energy without entropy= -0.499460137520E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6478 2 -41.6478 3 -44.5839 4 -44.5839 5-100.0473 6 -96.0540 7-100.0473 8 -96.0540 9 -79.8135 10 -75.7155 11 -79.8135 12 -75.7155 13 -80.1589 14 -75.3278 15 -80.1589 16 -75.3278 17 -79.3815 18 -76.1929 19 -79.3815 20 -76.1929 21 -79.7194 22 -75.9553 23 -79.7194 24 -75.9553 25 -78.5480 26 -77.0996 27 -78.5480 28 -77.0996 29 -78.3544 30 -76.7006 31 -78.3544 32 -76.7006 33 -77.5341 34 -77.2973 35 -77.5341 36 -77.2973 37 -80.7397 38 -80.7153 39 -80.7397 40 -80.7153 41 -80.6459 42 -80.5358 43 -80.6459 44 -80.5358 45 -81.6337 46 -79.8628 47 -81.6337 48 -79.8628 49 -42.4851 50 -39.3786 51 -42.4851 52 -39.3786 53 -42.3405 54 -40.5680 55 -42.3405 56 -40.5680 57 -42.2627 58 -39.8494 59 -42.2627 60 -39.8494 61 -41.7481 62 -39.7973 63 -41.7481 64 -39.7973 65 -41.3660 66 -39.7738 67 -41.3660 68 -39.7738 69 -40.0094 70 -41.0087 71 -40.0094 72 -41.0087 73 -43.7689 74 -44.1405 75 -43.7689 76 -44.1405 77 -44.0713 78 -44.1287 79 -44.0713 80 -44.1287 81 -43.9727 82 -44.0669 83 -43.9727 84 -44.0669 85 -43.3835 86 -44.0129 87 -43.3835 88 -44.0129 89 -45.4909 90 -43.2483 91 -45.4909 92 -43.2483 93 -45.4503 94 -43.2090 95 -45.4503 96 -43.2090 E-fermi : -1.7148 XC(G=0): -4.2317 alpha+bet : -3.1374 Fermi energy: -1.7148044194 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4977 2.00000 2 -28.4795 2.00000 3 -26.3346 2.00000 4 -26.3256 2.00000 5 -25.6895 2.00000 6 -25.5919 2.00000 7 -25.4962 2.00000 8 -25.4127 2.00000 9 -25.3856 2.00000 10 -25.1548 2.00000 11 -25.0338 2.00000 12 -24.9884 2.00000 13 -24.5883 2.00000 14 -24.5793 2.00000 15 -24.4710 2.00000 16 -24.4487 2.00000 17 -24.3548 2.00000 18 -24.3378 2.00000 19 -24.2857 2.00000 20 -24.2729 2.00000 21 -24.1232 2.00000 22 -24.0147 2.00000 23 -23.3069 2.00000 24 -23.2838 2.00000 25 -23.0929 2.00000 26 -23.0926 2.00000 27 -22.1586 2.00000 28 -22.1574 2.00000 29 -21.8493 2.00000 30 -21.8410 2.00000 31 -21.6373 2.00000 32 -21.5543 2.00000 33 -21.3496 2.00000 34 -21.2313 2.00000 35 -20.4058 2.00000 36 -20.3401 2.00000 37 -20.3112 2.00000 38 -20.2811 2.00000 39 -20.1331 2.00000 40 -20.0561 2.00000 41 -14.8125 2.00000 42 -14.4131 2.00000 43 -14.1941 2.00000 44 -14.1710 2.00000 45 -13.8237 2.00000 46 -13.7097 2.00000 47 -13.4406 2.00000 48 -13.1092 2.00000 49 -12.9332 2.00000 50 -12.8141 2.00000 51 -12.8108 2.00000 52 -12.7722 2.00000 53 -12.5719 2.00000 54 -12.5402 2.00000 55 -12.0394 2.00000 56 -11.8298 2.00000 57 -11.7364 2.00000 58 -11.6119 2.00000 59 -11.5503 2.00000 60 -11.3144 2.00000 61 -11.2844 2.00000 62 -11.1957 2.00000 63 -11.0026 2.00000 64 -10.8118 2.00000 65 -10.7933 2.00000 66 -10.7173 2.00000 67 -10.6816 2.00000 68 -10.6520 2.00000 69 -10.5698 2.00000 70 -10.4407 2.00000 71 -10.3699 2.00000 72 -10.1890 2.00000 73 -10.1504 2.00000 74 -10.0716 2.00000 75 -10.0199 2.00000 76 -9.9939 2.00000 77 -9.9855 2.00000 78 -9.7973 2.00000 79 -9.7696 2.00000 80 -9.7212 2.00000 81 -9.7149 2.00000 82 -9.6442 2.00000 83 -9.5722 2.00000 84 -9.5143 2.00000 85 -9.1955 2.00000 86 -8.8674 2.00000 87 -8.7343 2.00000 88 -8.6831 2.00000 89 -8.4813 2.00000 90 -8.4739 2.00000 91 -8.4676 2.00000 92 -8.3411 2.00000 93 -8.3285 2.00000 94 -8.2897 2.00000 95 -8.1817 2.00000 96 -8.1555 2.00000 97 -8.0835 2.00000 98 -8.0745 2.00000 99 -7.9378 2.00000 100 -7.9329 2.00000 101 -7.8761 2.00000 102 -7.8650 2.00000 103 -7.8630 2.00000 104 -7.8480 2.00000 105 -7.7934 2.00000 106 -7.7806 2.00000 107 -7.7241 2.00000 108 -7.7062 2.00000 109 -7.6942 2.00000 110 -7.5010 2.00000 111 -7.4765 2.00000 112 -7.4520 2.00000 113 -7.4274 2.00000 114 -7.3092 2.00000 115 -7.1500 2.00000 116 -6.9462 2.00000 117 -6.8297 2.00000 118 -6.7979 2.00000 119 -6.7830 2.00000 120 -6.7247 2.00000 121 -6.6897 2.00000 122 -6.6488 2.00000 123 -6.4904 2.00000 124 -6.4873 2.00000 125 -6.3434 2.00000 126 -6.3206 2.00000 127 -6.2104 2.00000 128 -6.2016 2.00000 129 -6.1467 2.00000 130 -6.0653 2.00000 131 -6.0026 2.00000 132 -5.9456 2.00000 133 -5.3753 2.00000 134 -5.2932 2.00000 135 -5.2794 2.00000 136 -5.1854 2.00000 137 -5.0086 2.00000 138 -4.9426 2.00000 139 -4.8442 2.00000 140 -4.7834 2.00000 141 -4.5046 2.00000 142 -4.5007 2.00000 143 -4.4415 2.00000 144 -4.2955 2.00000 145 -4.2893 2.00000 146 -4.1646 2.00000 147 -3.9500 2.00000 148 -3.9220 2.00000 149 -3.8434 2.00000 150 -3.8248 2.00000 151 -3.7282 2.00000 152 -3.7064 2.00000 153 -3.6170 2.00000 154 -3.4609 2.00000 155 -2.4792 2.00000 156 -2.4143 2.00000 157 -2.2690 2.00000 158 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78617.65467 79047.48222-85552.07585 -387.15605 374.97769 321.13918 Hartree 83406.42240 83753.57949-77787.06179 -205.15904 187.05161 187.78007 E(xc) -1470.86442 -1470.11005 -1473.92414 -0.82473 0.98904 0.88467 Local ************************158973.04121 560.53764 -525.56723 -482.91229 n-local -843.05811 -835.50996 -857.17549 -3.21235 0.54623 1.00492 augment 207.40908 208.60317 220.04846 2.03960 -2.36353 -1.59490 Kinetic 6072.35264 6076.20272 6266.95905 34.24556 -35.26891 -27.63080 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68192 -6.39504 -5.81266 0.07494 -0.15401 0.01232 ------------------------------------------------------------------------------------- Total 3.66921 1.77372 -3.26257 0.54559 0.21088 -1.31682 in kB 3.16727 1.53108 -2.81626 0.47096 0.18204 -1.13668 external pressure = 0.63 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 ----------------------------------------------------------------------------------------------- 0.341E+01 0.175E+01 0.145E+03 -.290E+01 -.115E+01 -.147E+03 -.505E+00 -.649E+00 0.147E+01 -.386E-03 0.523E-04 -.867E-03 0.341E+01 0.175E+01 0.145E+03 -.290E+01 -.115E+01 -.147E+03 -.505E+00 -.649E+00 0.147E+01 -.385E-03 0.525E-04 -.867E-03 -.288E-01 0.551E+00 -.279E+03 -.222E+00 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-.731E+01 0.540E+02 -.245E+03 0.804E+01 -.598E+02 0.251E+03 -.746E+00 0.583E+01 -.607E+01 -.131E-03 -.143E-04 0.691E-03 -.333E+02 0.216E+02 -.579E+01 0.397E+02 -.243E+02 0.188E+01 -.635E+01 0.263E+01 0.389E+01 -.382E-04 0.280E-04 0.291E-03 ----------------------------------------------------------------------------------------------- -.162E+01 0.284E+02 0.159E+03 0.632E-12 -.778E-12 0.411E-13 0.165E+01 -.284E+02 -.159E+03 -.246E-01 -.857E-02 -.724E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.95702 9.78961 15.13199 0.004240 -0.027419 0.019382 3.35179 4.83932 15.13199 0.004240 -0.027419 0.019382 6.96928 9.14202 21.22989 -0.005158 -0.034401 0.006883 3.36405 4.19172 21.22989 -0.005158 -0.034401 0.006883 3.26884 8.20615 19.01576 -0.032413 -0.051557 -0.034626 3.79212 1.49690 12.62488 0.005185 0.002564 -0.006799 6.87407 3.25586 19.01576 -0.032413 -0.051557 -0.034626 0.18688 6.44720 12.62488 0.005185 0.002564 -0.006799 0.90502 2.46564 18.78731 0.027302 0.022061 0.000610 6.29027 7.36625 12.28569 -0.006985 0.004750 0.001965 4.51026 7.41594 18.78731 0.027302 0.022061 0.000610 2.68503 2.41595 12.28569 -0.006985 0.004750 0.001965 3.36124 8.75898 20.48481 -0.023048 0.006640 -0.027507 3.89308 0.32603 11.78874 -0.000296 -0.009126 -0.016880 6.96648 3.80869 20.48481 -0.023048 0.006640 -0.027507 0.28785 5.27633 11.78874 -0.000296 -0.009126 -0.016880 3.12244 9.34619 18.13925 0.020611 0.008778 0.033119 3.54447 0.99552 14.09939 0.004165 0.000216 0.026201 6.72768 4.39590 18.13925 0.020611 0.008778 0.033119 -0.06076 5.94582 14.09939 0.004165 0.000216 0.026201 2.10717 7.28685 18.97260 -0.033100 -0.000586 -0.012454 5.08412 2.27825 12.69364 0.036433 -0.002931 0.013190 5.71240 2.33656 18.97260 -0.033100 -0.000586 -0.012454 1.47888 7.22855 12.69364 0.036433 -0.002931 0.013190 1.08192 0.58722 16.60152 -0.004341 -0.021393 -0.045335 5.42221 8.78278 14.18602 0.024785 -0.013198 -0.003502 4.68715 5.53752 16.60152 -0.004341 -0.021393 -0.045335 1.81698 3.83248 14.18602 0.024785 -0.013198 -0.003502 1.82197 5.20525 16.60433 0.006913 0.003913 0.002314 4.89783 4.56479 13.92587 -0.004139 0.015434 0.009045 5.42720 0.25495 16.60433 0.006913 0.003913 0.002314 1.29260 9.51508 13.92587 -0.004139 0.015434 0.009045 0.50390 7.70593 15.88450 0.001062 -0.030883 -0.013140 6.71806 1.88425 14.60945 0.005229 0.010907 -0.035524 4.10914 2.75564 15.88450 0.001062 -0.030883 -0.013140 3.11283 6.83454 14.60945 0.005229 0.010907 -0.035524 1.29082 0.58137 20.65184 0.007884 -0.005735 0.013161 1.28102 7.88953 22.00906 0.001754 0.009126 -0.004232 4.89606 5.53167 20.65184 0.007884 -0.005735 0.013161 4.88626 2.93923 22.00906 0.001754 0.009126 -0.004232 1.79371 5.51020 20.77662 0.030098 0.021747 -0.005264 1.86570 2.91271 21.98579 -0.022472 0.021713 -0.008209 5.39895 0.55990 20.77662 0.030098 0.021747 -0.005264 5.47094 7.86300 21.98579 -0.022472 0.021713 -0.008209 3.46332 5.10506 23.16674 -0.007910 0.006711 0.007191 3.32514 3.37443 19.40625 0.003790 0.002552 -0.015489 7.06856 0.15477 23.16674 -0.007910 0.006711 0.007191 6.93038 8.32472 19.40625 0.003790 0.002552 -0.015489 0.92243 1.34419 17.19132 -0.001280 0.025069 0.022229 5.74980 8.24288 13.35169 -0.003174 0.014411 0.008555 4.52766 6.29449 17.19132 -0.001280 0.025069 0.022229 2.14457 3.29258 13.35169 -0.003174 0.014411 0.008555 1.82345 0.08434 16.98819 0.018070 -0.002014 0.011554 4.73180 9.42526 13.88322 -0.005156 0.005794 -0.011255 5.42868 5.03464 16.98819 0.018070 -0.002014 0.011554 1.12656 4.47497 13.88322 -0.005156 0.005794 -0.011255 1.08839 4.63672 16.30601 -0.003547 -0.017847 -0.009715 5.74173 5.10785 13.93872 -0.003042 -0.003413 -0.000847 4.69362 9.58701 16.30601 -0.003547 -0.017847 -0.009715 2.13650 0.15755 13.93872 -0.003042 -0.003413 -0.000847 1.44969 6.11794 16.50384 0.000276 -0.003137 0.017177 4.97755 3.81694 13.26191 0.011577 0.002661 -0.003852 5.05493 1.16765 16.50384 0.000276 -0.003137 0.017177 1.37232 8.76724 13.26191 0.011577 0.002661 -0.003852 1.37072 7.92595 15.46876 0.002786 -0.001619 0.010183 6.10472 1.99298 13.78017 0.003601 0.004722 0.010849 4.97595 2.97566 15.46876 0.002786 -0.001619 0.010183 2.49948 6.94327 13.78017 0.003601 0.004722 0.010849 0.14506 7.02707 15.17631 0.008761 0.024441 0.011171 0.33830 2.36382 14.39228 -0.009509 -0.002589 0.013721 3.75030 2.07678 15.17631 0.008761 0.024441 0.011171 3.94354 7.31411 14.39228 -0.009509 -0.002589 0.013721 1.13260 1.16866 19.85228 0.003265 0.023456 -0.014628 1.25424 6.95359 21.67263 -0.007995 -0.005307 -0.015014 4.73784 6.11895 19.85228 0.003265 0.023456 -0.014628 4.85948 2.00330 21.67263 -0.007995 -0.005307 -0.015014 2.11427 0.05219 20.45750 -0.013672 0.035023 0.010313 2.12397 8.21308 21.58427 -0.020889 -0.015612 -0.005454 5.71951 5.00249 20.45750 -0.013672 0.035023 0.010313 5.72921 3.26279 21.58427 -0.020889 -0.015612 -0.005454 0.98332 4.97042 20.54875 -0.015054 -0.017478 0.024221 1.02044 3.22567 21.56641 0.007984 -0.013428 0.003602 4.58856 0.02012 20.54875 -0.015054 -0.017478 0.024221 4.62567 8.17597 21.56641 0.007984 -0.013428 0.003602 1.96359 6.11023 19.96592 0.004083 0.009702 0.019707 1.86447 1.96660 21.69025 0.008927 -0.013552 -0.000043 5.56882 1.15994 19.96592 0.004083 0.009702 0.019707 5.46971 6.91690 21.69025 0.008927 -0.013552 -0.000043 2.78035 5.74456 23.43227 -0.004120 0.007819 -0.011546 2.50449 3.16420 18.90084 -0.004707 0.002624 0.008400 6.38559 0.79426 23.43227 -0.004120 0.007819 -0.011546 6.10972 8.11450 18.90084 -0.004707 0.002624 0.008400 -0.07966 9.39562 23.87902 -0.010213 0.009072 -0.010484 0.50959 7.99150 18.91601 -0.006559 -0.008682 0.007055 3.52557 4.44533 23.87902 -0.010213 0.009072 -0.010484 4.11483 3.04121 18.91601 -0.006559 -0.008682 0.007055 ----------------------------------------------------------------------------------- total drift: 0.005588 -0.001731 0.003620 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7674164066 eV energy without entropy= -504.7674164066 energy(sigma->0) = -504.76741641 d Force = 0.4678798E-03[-0.508E-05, 0.941E-03] d Energy = 0.4794459E-03-0.116E-04 d Force =-0.8139055E+01[-0.813E+01,-0.815E+01] d Ewald =-0.8139052E+01-0.252E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4466175E-03 (-0.5574861E-02) number of electron 319.9999993 magnetization augmentation part 24.2970996 magnetization free energy = -0.499460582929E+03 energy without entropy= -0.499460582929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.9420631E-04 (-0.1198647E-03) number of electron 319.9999993 magnetization augmentation part 24.2975528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 1.0577 free energy = -0.499460677135E+03 energy without entropy= -0.499460677135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9219817E-05 (-0.3992727E-05) number of electron 319.9999993 magnetization augmentation part 24.2975528 magnetization free energy = -0.499460667916E+03 energy without entropy= -0.499460667916E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5841 4 -44.5841 5-100.0470 6 -96.0526 7-100.0470 8 -96.0526 9 -79.8143 10 -75.7142 11 -79.8143 12 -75.7142 13 -80.1550 14 -75.3286 15 -80.1550 16 -75.3286 17 -79.3794 18 -76.1891 19 -79.3794 20 -76.1891 21 -79.7235 22 -75.9542 23 -79.7235 24 -75.9542 25 -78.5473 26 -77.1000 27 -78.5473 28 -77.1000 29 -78.3547 30 -76.6987 31 -78.3547 32 -76.6987 33 -77.5347 34 -77.2971 35 -77.5347 36 -77.2971 37 -80.7394 38 -80.7159 39 -80.7394 40 -80.7159 41 -80.6459 42 -80.5363 43 -80.6459 44 -80.5363 45 -81.6339 46 -79.8627 47 -81.6339 48 -79.8627 49 -42.4756 50 -39.3843 51 -42.4756 52 -39.3843 53 -42.3364 54 -40.5643 55 -42.3364 56 -40.5643 57 -42.2600 58 -39.8484 59 -42.2600 60 -39.8484 61 -41.7487 62 -39.7930 63 -41.7487 64 -39.7930 65 -41.3664 66 -39.7799 67 -41.3664 68 -39.7799 69 -40.0154 70 -41.0121 71 -40.0154 72 -41.0121 73 -43.7645 74 -44.1402 75 -43.7645 76 -44.1402 77 -44.0717 78 -44.1301 79 -44.0717 80 -44.1301 81 -43.9704 82 -44.0711 83 -43.9704 84 -44.0711 85 -43.3899 86 -44.0075 87 -43.3899 88 -44.0075 89 -45.4936 90 -43.2486 91 -45.4936 92 -43.2486 93 -45.4519 94 -43.2099 95 -45.4519 96 -43.2099 E-fermi : -1.7169 XC(G=0): -4.2339 alpha+bet : -3.1374 Fermi energy: -1.7169251477 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4974 2.00000 2 -28.4792 2.00000 3 -26.3358 2.00000 4 -26.3268 2.00000 5 -25.6896 2.00000 6 -25.5924 2.00000 7 -25.4959 2.00000 8 -25.4128 2.00000 9 -25.3858 2.00000 10 -25.1551 2.00000 11 -25.0340 2.00000 12 -24.9888 2.00000 13 -24.5882 2.00000 14 -24.5792 2.00000 15 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-10.7940 2.00000 66 -10.7169 2.00000 67 -10.6824 2.00000 68 -10.6516 2.00000 69 -10.5687 2.00000 70 -10.4397 2.00000 71 -10.3697 2.00000 72 -10.1900 2.00000 73 -10.1504 2.00000 74 -10.0742 2.00000 75 -10.0201 2.00000 76 -9.9954 2.00000 77 -9.9878 2.00000 78 -9.7972 2.00000 79 -9.7689 2.00000 80 -9.7205 2.00000 81 -9.7142 2.00000 82 -9.6468 2.00000 83 -9.5717 2.00000 84 -9.5140 2.00000 85 -9.1981 2.00000 86 -8.8683 2.00000 87 -8.7350 2.00000 88 -8.6832 2.00000 89 -8.4813 2.00000 90 -8.4738 2.00000 91 -8.4675 2.00000 92 -8.3412 2.00000 93 -8.3283 2.00000 94 -8.2897 2.00000 95 -8.1812 2.00000 96 -8.1542 2.00000 97 -8.0820 2.00000 98 -8.0742 2.00000 99 -7.9379 2.00000 100 -7.9329 2.00000 101 -7.8763 2.00000 102 -7.8652 2.00000 103 -7.8624 2.00000 104 -7.8471 2.00000 105 -7.7928 2.00000 106 -7.7809 2.00000 107 -7.7238 2.00000 108 -7.7062 2.00000 109 -7.6934 2.00000 110 -7.5011 2.00000 111 -7.4769 2.00000 112 -7.4517 2.00000 113 -7.4277 2.00000 114 -7.3084 2.00000 115 -7.1486 2.00000 116 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1.2724 0.00000 167 1.5326 0.00000 168 1.8519 0.00000 169 1.9862 0.00000 170 1.9965 0.00000 171 2.0075 0.00000 172 2.2432 0.00000 173 2.4800 0.00000 174 2.5304 0.00000 175 2.7295 0.00000 176 2.7775 0.00000 177 2.8748 0.00000 178 2.9797 0.00000 179 2.9928 0.00000 180 3.0299 0.00000 181 3.0442 0.00000 182 3.1996 0.00000 183 3.2086 0.00000 184 3.2985 0.00000 185 3.3984 0.00000 186 3.5191 0.00000 187 3.5798 0.00000 188 3.7464 0.00000 189 3.7797 0.00000 190 3.8117 0.00000 191 3.8153 0.00000 192 3.9731 0.00000 193 4.1387 0.00000 194 4.1496 0.00000 195 4.1729 0.00000 196 4.2421 0.00000 197 4.3198 0.00000 198 4.4885 0.00000 199 4.5390 0.00000 200 4.6320 0.00000 201 4.7350 0.00000 202 4.9591 0.00000 203 4.9792 0.00000 204 5.0483 0.00000 205 5.1768 0.00000 206 5.2573 0.00000 207 5.2871 0.00000 208 5.2989 0.00000 209 5.3387 0.00000 210 5.3559 0.00000 211 5.4896 0.00000 212 5.5256 0.00000 213 5.5518 0.00000 214 5.5842 0.00000 215 5.6508 0.00000 216 5.6510 0.00000 217 5.7637 0.00000 218 5.7877 0.00000 219 5.8265 0.00000 220 5.9104 0.00000 221 5.9108 0.00000 222 5.9621 0.00000 223 5.9858 0.00000 224 6.0734 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4907 2.00000 2 -28.4816 2.00000 3 -26.3332 2.00000 4 -26.3287 2.00000 5 -25.6707 2.00000 6 -25.6242 2.00000 7 -25.4714 2.00000 8 -25.4317 2.00000 9 -25.3399 2.00000 10 -25.2252 2.00000 11 -25.0270 2.00000 12 -25.0057 2.00000 13 -24.6433 2.00000 14 -24.6299 2.00000 15 -24.4593 2.00000 16 -24.4480 2.00000 17 -24.3990 2.00000 18 -24.3847 2.00000 19 -24.1818 2.00000 20 -24.1483 2.00000 21 -24.0943 2.00000 22 -24.0142 2.00000 23 -23.2979 2.00000 24 -23.2861 2.00000 25 -23.0922 2.00000 26 -23.0919 2.00000 27 -22.1577 2.00000 28 -22.1567 2.00000 29 -21.8803 2.00000 30 -21.8794 2.00000 31 -21.5946 2.00000 32 -21.5527 2.00000 33 -21.3087 2.00000 34 -21.2529 2.00000 35 -20.3836 2.00000 36 -20.3460 2.00000 37 -20.3133 2.00000 38 -20.3032 2.00000 39 -20.1024 2.00000 40 -20.0638 2.00000 41 -14.7861 2.00000 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0.001607 0.002947 0.003038 5.74978 8.24328 13.35196 0.000954 0.007917 -0.001003 4.52811 6.29457 17.19179 0.001607 0.002947 0.003038 2.14455 3.29299 13.35196 0.000954 0.007917 -0.001003 1.82413 0.08442 16.98825 0.009183 0.002081 0.005115 4.73198 9.42558 13.88332 0.001481 -0.000240 -0.007716 5.42937 5.03472 16.98825 0.009183 0.002081 0.005115 1.12674 4.47529 13.88332 0.001481 -0.000240 -0.007716 1.08868 4.63612 16.30484 0.003961 -0.010086 -0.006027 5.74204 5.10783 13.93879 -0.000721 -0.001008 0.000312 4.69392 9.58642 16.30484 0.003961 -0.010086 -0.006027 2.13680 0.15754 13.93879 -0.000721 -0.001008 0.000312 1.44980 6.11740 16.50429 -0.001452 -0.001003 0.015743 4.97799 3.81691 13.26184 0.010101 0.008186 0.002527 5.05504 1.16710 16.50429 -0.001452 -0.001003 0.015743 1.37276 8.76720 13.26184 0.010101 0.008186 0.002527 1.37102 7.92548 15.46929 0.002550 -0.002008 0.009063 6.10484 1.99272 13.78053 -0.003009 0.008168 -0.003111 4.97626 2.97518 15.46929 0.002550 -0.002008 0.009063 2.49961 6.94302 13.78053 -0.003009 0.008168 -0.003111 0.14517 7.02745 15.17652 0.003807 0.012753 0.000215 0.33822 2.36370 14.39253 -0.001923 0.002684 0.008952 3.75040 2.07716 15.17652 0.003807 0.012753 0.000215 3.94346 7.31399 14.39253 -0.001923 0.002684 0.008952 1.13244 1.16881 19.85192 0.004516 0.017891 -0.005254 1.25374 6.95378 21.67242 -0.008703 -0.003061 -0.012985 4.73768 6.11910 19.85192 0.004516 0.017891 -0.005254 4.85897 2.00349 21.67242 -0.008703 -0.003061 -0.012985 2.11400 0.05245 20.45753 -0.008576 0.030241 0.009268 2.12361 8.21282 21.58395 -0.014222 -0.010818 -0.008309 5.71923 5.00274 20.45753 -0.008576 0.030241 0.009268 5.72884 3.26253 21.58395 -0.014222 -0.010818 -0.008309 0.98288 4.97007 20.54880 -0.010185 -0.013082 0.022427 1.02022 3.22591 21.56742 -0.001006 -0.010962 -0.002281 4.58811 0.01977 20.54880 -0.010185 -0.013082 0.022427 4.62546 8.17621 21.56742 -0.001006 -0.010962 -0.002281 1.96324 6.11011 19.96602 0.003463 0.013992 0.008261 1.86431 1.96652 21.68949 0.007575 0.001277 0.004293 5.56848 1.15981 19.96602 0.003463 0.013992 0.008261 5.46955 6.91681 21.68949 0.007575 0.001277 0.004293 2.78011 5.74534 23.43227 -0.005733 0.008508 -0.010348 2.50471 3.16434 18.90077 -0.005801 0.002237 0.006830 6.38535 0.79504 23.43227 -0.005733 0.008508 -0.010348 6.10994 8.11464 18.90077 -0.005801 0.002237 0.006830 -0.08032 9.39609 23.87886 -0.010107 0.005113 -0.004586 0.50983 7.99154 18.91621 -0.005932 -0.009609 0.004927 3.52492 4.44579 23.87886 -0.010107 0.005113 -0.004586 4.11507 3.04125 18.91621 -0.005932 -0.009609 0.004927 ----------------------------------------------------------------------------------- total drift: -0.004393 -0.002686 -0.001778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7680777376 eV energy without entropy= -504.7680777375 energy(sigma->0) = -504.76807774 d Force = 0.6594760E-03[ 0.497E-03, 0.822E-03] d Energy = 0.6613310E-03-0.186E-05 d Force =-0.2206506E+01[-0.221E+01,-0.221E+01] d Ewald =-0.2206507E+01 0.875E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000661 1 .order -0.000659 -0.000822 -0.000497 (g-gl).g = 0.225E-02 g.g = 0.343E-02 gl.gl = 0.912E-02 g(Force) = 0.343E-02 g(Stress)= 0.000E+00 ortho =-0.231E-04 gamma = 0.24704 trial = 0.23999 opt step = 0.60817 (harmonic = 0.60817) maximal distance =0.00255862 next E = -504.768457 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6430957E-05 (-0.1300064E-01) number of electron 319.9999994 magnetization augmentation part 24.2965248 magnetization free energy = -0.499460670704E+03 energy without entropy= -0.499460670704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2011499E-03 (-0.2683861E-03) number of electron 319.9999994 magnetization augmentation part 24.2972379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 1.0907 free energy = -0.499460871854E+03 energy without entropy= -0.499460871854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2140478E-04 (-0.9905042E-05) number of electron 319.9999994 magnetization augmentation part 24.2969462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 0.9793 1.8933 free energy = -0.499460850450E+03 energy without entropy= -0.499460850450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2455417E-05 (-0.4412332E-05) number of electron 319.9999994 magnetization augmentation part 24.2969462 magnetization free energy = -0.499460847994E+03 energy without entropy= -0.499460847994E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6457 2 -41.6457 3 -44.5856 4 -44.5856 5-100.0474 6 -96.0521 7-100.0474 8 -96.0521 9 -79.8156 10 -75.7129 11 -79.8156 12 -75.7129 13 -80.1520 14 -75.3298 15 -80.1520 16 -75.3298 17 -79.3777 18 -76.1817 19 -79.3777 20 -76.1817 21 -79.7284 22 -75.9499 23 -79.7284 24 -75.9499 25 -78.5460 26 -77.0989 27 -78.5460 28 -77.0989 29 -78.3543 30 -76.6948 31 -78.3543 32 -76.6948 33 -77.5348 34 -77.2962 35 -77.5348 36 -77.2962 37 -80.7393 38 -80.7177 39 -80.7393 40 -80.7177 41 -80.6487 42 -80.5382 43 -80.6487 44 -80.5382 45 -81.6357 46 -79.8638 47 -81.6357 48 -79.8638 49 -42.4640 50 -39.3906 51 -42.4640 52 -39.3906 53 -42.3298 54 -40.5584 55 -42.3298 56 -40.5584 57 -42.2551 58 -39.8437 59 -42.2551 60 -39.8437 61 -41.7520 62 -39.7854 63 -41.7520 64 -39.7854 65 -41.3667 66 -39.7856 67 -41.3667 68 -39.7856 69 -40.0216 70 -41.0157 71 -40.0216 72 -41.0157 73 -43.7583 74 -44.1417 75 -43.7583 76 -44.1417 77 -44.0732 78 -44.1331 79 -44.0732 80 -44.1331 81 -43.9672 82 -44.0780 83 -43.9672 84 -44.0780 85 -43.4007 86 -44.0014 87 -43.4007 88 -44.0014 89 -45.4953 90 -43.2507 91 -45.4953 92 -43.2507 93 -45.4564 94 -43.2124 95 -45.4564 96 -43.2124 E-fermi : -1.7173 XC(G=0): -4.2337 alpha+bet : -3.1374 Fermi energy: -1.7173142798 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4978 2.00000 2 -28.4797 2.00000 3 -26.3384 2.00000 4 -26.3294 2.00000 5 -25.6911 2.00000 6 -25.5945 2.00000 7 -25.4965 2.00000 8 -25.4139 2.00000 9 -25.3872 2.00000 10 -25.1569 2.00000 11 -25.0355 2.00000 12 -24.9905 2.00000 13 -24.5892 2.00000 14 -24.5802 2.00000 15 -24.4576 2.00000 16 -24.4351 2.00000 17 -24.3587 2.00000 18 -24.3384 2.00000 19 -24.2897 2.00000 20 -24.2771 2.00000 21 -24.1154 2.00000 22 -24.0102 2.00000 23 -23.2966 2.00000 24 -23.2731 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2.7826 0.00000 177 2.8797 0.00000 178 2.9801 0.00000 179 2.9979 0.00000 180 3.0340 0.00000 181 3.0423 0.00000 182 3.2002 0.00000 183 3.2088 0.00000 184 3.3009 0.00000 185 3.3971 0.00000 186 3.5181 0.00000 187 3.5776 0.00000 188 3.7574 0.00000 189 3.7795 0.00000 190 3.8112 0.00000 191 3.8142 0.00000 192 3.9743 0.00000 193 4.1378 0.00000 194 4.1515 0.00000 195 4.1716 0.00000 196 4.2429 0.00000 197 4.3206 0.00000 198 4.4864 0.00000 199 4.5450 0.00000 200 4.6316 0.00000 201 4.7327 0.00000 202 4.9683 0.00000 203 4.9792 0.00000 204 5.0520 0.00000 205 5.1751 0.00000 206 5.2578 0.00000 207 5.2891 0.00000 208 5.2990 0.00000 209 5.3379 0.00000 210 5.3564 0.00000 211 5.4917 0.00000 212 5.5266 0.00000 213 5.5521 0.00000 214 5.5865 0.00000 215 5.6510 0.00000 216 5.6515 0.00000 217 5.7628 0.00000 218 5.7883 0.00000 219 5.8255 0.00000 220 5.9101 0.00000 221 5.9104 0.00000 222 5.9654 0.00000 223 5.9850 0.00000 224 6.0730 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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2.00000 103 -7.9024 2.00000 104 -7.8053 2.00000 105 -7.7919 2.00000 106 -7.7401 2.00000 107 -7.7298 2.00000 108 -7.6687 2.00000 109 -7.6198 2.00000 110 -7.5319 2.00000 111 -7.4751 2.00000 112 -7.4648 2.00000 113 -7.4287 2.00000 114 -7.4151 2.00000 115 -7.0838 2.00000 116 -7.0427 2.00000 117 -6.8506 2.00000 118 -6.8309 2.00000 119 -6.7210 2.00000 120 -6.6926 2.00000 121 -6.6724 2.00000 122 -6.6249 2.00000 123 -6.4181 2.00000 124 -6.4135 2.00000 125 -6.3321 2.00000 126 -6.3256 2.00000 127 -6.2904 2.00000 128 -6.1834 2.00000 129 -6.1695 2.00000 130 -6.1482 2.00000 131 -6.0640 2.00000 132 -6.0470 2.00000 133 -5.3581 2.00000 134 -5.3171 2.00000 135 -5.2859 2.00000 136 -5.1987 2.00000 137 -4.9835 2.00000 138 -4.9465 2.00000 139 -4.8245 2.00000 140 -4.8015 2.00000 141 -4.5126 2.00000 142 -4.5025 2.00000 143 -4.3775 2.00000 144 -4.3227 2.00000 145 -4.2877 2.00000 146 -4.2350 2.00000 147 -3.9608 2.00000 148 -3.9534 2.00000 149 -3.8049 2.00000 150 -3.7950 2.00000 151 -3.7204 2.00000 152 -3.7195 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-0.009421 5.46930 6.91668 21.68834 0.005121 0.024538 0.010694 2.77975 5.74653 23.43228 -0.008938 0.010676 -0.008524 2.50504 3.16456 18.90067 -0.007722 0.001799 0.004119 6.38498 0.79624 23.43228 -0.008938 0.010676 -0.008524 6.11028 8.11486 18.90067 -0.007722 0.001799 0.004119 -0.08132 9.39680 23.87862 -0.010650 -0.000029 0.003343 0.51020 7.99160 18.91651 -0.004701 -0.011076 0.001221 3.52391 4.44651 23.87862 -0.010650 -0.000029 0.003343 4.11543 3.04131 18.91651 -0.004701 -0.011076 0.001221 ----------------------------------------------------------------------------------- total drift: -0.002701 -0.006757 0.002793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7684581898 eV energy without entropy= -504.7684581897 energy(sigma->0) = -504.76845819 d Force = 0.3570045E-03[-0.490E-04, 0.763E-03] d Energy = 0.3804522E-03-0.234E-04 d Force =-0.3384023E+01[-0.338E+01,-0.338E+01] d Ewald =-0.3384022E+01-0.911E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4011482E-03 (-0.8375767E-02) number of electron 319.9999995 magnetization augmentation part 24.2968610 magnetization free energy = -0.499461251598E+03 energy without entropy= -0.499461251598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1393545E-03 (-0.1739548E-03) number of electron 319.9999995 magnetization augmentation part 24.2970044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 1.0474 free energy = -0.499461390952E+03 energy without entropy= -0.499461390952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1178400E-04 (-0.4769164E-05) number of electron 319.9999995 magnetization augmentation part 24.2969546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 0.9706 1.7840 free energy = -0.499461379168E+03 energy without entropy= -0.499461379168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9843352E-06 (-0.2637680E-05) number of electron 319.9999995 magnetization augmentation part 24.2969546 magnetization free energy = -0.499461378184E+03 energy without entropy= -0.499461378184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5858 4 -44.5858 5-100.0483 6 -96.0506 7-100.0483 8 -96.0506 9 -79.8179 10 -75.7144 11 -79.8179 12 -75.7144 13 -80.1493 14 -75.3251 15 -80.1493 16 -75.3251 17 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----------------------------------------------------------------------------------- total drift: -0.005289 0.001176 -0.001660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7690848872 eV energy without entropy= -504.7690848872 energy(sigma->0) = -504.76908489 d Force = 0.5997005E-03[ 0.465E-03, 0.734E-03] d Energy = 0.6266975E-03-0.270E-04 d Force =-0.3755939E+01[-0.376E+01,-0.376E+01] d Ewald =-0.3755940E+01 0.862E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000627 1 .order -0.000600 -0.000734 -0.000465 (g-gl).g = 0.259E-02 g.g = 0.244E-02 gl.gl = 0.343E-02 g(Force) = 0.244E-02 g(Stress)= 0.000E+00 ortho =-0.133E-03 gamma = 0.75507 trial = 0.31363 opt step = 0.85714 (harmonic = 0.85714) maximal distance =0.00254054 next E = -504.769461 (d E = -0.00100) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7167497E-04 (-0.2514594E-01) number of electron 319.9999998 magnetization augmentation part 24.2969683 magnetization free energy = -0.499461307493E+03 energy without entropy= -0.499461307493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4126555E-03 (-0.5171909E-03) number of electron 319.9999998 magnetization augmentation part 24.2971473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 1.0418 free energy = -0.499461720149E+03 energy without entropy= -0.499461720149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3647343E-04 (-0.1432554E-04) number of electron 319.9999998 magnetization augmentation part 24.2970563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 0.9805 1.7540 free energy = -0.499461683675E+03 energy without entropy= -0.499461683675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4576446E-05 (-0.7728681E-05) number of electron 319.9999998 magnetization augmentation part 24.2970563 magnetization free energy = -0.499461679099E+03 energy without entropy= -0.499461679099E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5851 4 -44.5851 5-100.0491 6 -96.0512 7-100.0491 8 -96.0512 9 -79.8208 10 -75.7188 11 -79.8208 12 -75.7188 13 -80.1447 14 -75.3190 15 -80.1447 16 -75.3190 17 -79.3793 18 -76.1847 19 -79.3793 20 -76.1847 21 -79.7345 22 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----------------------------------------------------------------------------------- total drift: -0.010995 0.002061 -0.001715 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7695508012 eV energy without entropy= -504.7695508011 energy(sigma->0) = -504.76955080 d Force = 0.3946706E-03[-0.172E-04, 0.807E-03] d Energy = 0.4659139E-03-0.712E-04 d Force =-0.6505384E+01[-0.650E+01,-0.651E+01] d Ewald =-0.6505384E+01 0.860E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3550221E-03 (-0.8861255E-02) number of electron 320.0000000 magnetization augmentation part 24.2967648 magnetization free energy = -0.499462038698E+03 energy without entropy= -0.499462038698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1753259E-03 (-0.2048612E-03) number of electron 320.0000000 magnetization augmentation part 24.2965201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 1.1467 free energy = -0.499462214023E+03 energy without entropy= -0.499462214023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1534323E-04 (-0.5211982E-05) number of electron 320.0000000 magnetization augmentation part 24.2968037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 0.9822 1.9322 free energy = -0.499462198680E+03 energy without entropy= -0.499462198680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1382698E-05 (-0.2571312E-05) number of electron 320.0000000 magnetization augmentation part 24.2968037 magnetization free energy = -0.499462197297E+03 energy without entropy= -0.499462197297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5848 4 -44.5848 5-100.0486 6 -96.0505 7-100.0486 8 -96.0505 9 -79.8217 10 -75.7127 11 -79.8217 12 -75.7127 13 -80.1442 14 -75.3262 15 -80.1442 16 -75.3262 17 -79.3738 18 -76.1862 19 -79.3738 20 -76.1862 21 -79.7369 22 -75.9512 23 -79.7369 24 -75.9512 25 -78.5510 26 -77.1021 27 -78.5510 28 -77.1021 29 -78.3548 30 -76.6973 31 -78.3548 32 -76.6973 33 -77.5393 34 -77.2856 35 -77.5393 36 -77.2856 37 -80.7345 38 -80.7209 39 -80.7345 40 -80.7209 41 -80.6451 42 -80.5444 43 -80.6451 44 -80.5444 45 -81.6337 46 -79.8636 47 -81.6337 48 -79.8636 49 -42.4837 50 -39.3881 51 -42.4837 52 -39.3881 53 -42.3379 54 -40.5669 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-.272E-03 0.397E-03 ----------------------------------------------------------------------------------------------- -.127E+01 0.295E+02 0.159E+03 -.817E-12 0.234E-12 0.278E-11 0.128E+01 -.295E+02 -.159E+03 -.924E-03 -.174E-01 0.372E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.95971 9.78619 15.13423 0.004651 -0.002221 0.007770 3.35447 4.83590 15.13423 0.004651 -0.002221 0.007770 6.96747 9.14018 21.23036 -0.003037 -0.004112 -0.001183 3.36223 4.18989 21.23036 -0.003037 -0.004112 -0.001183 3.26704 8.20252 19.01363 -0.002521 0.033317 0.016032 3.79361 1.49740 12.62525 0.002095 -0.001791 0.002137 6.87227 3.25222 19.01363 -0.002521 0.033317 0.016032 0.18837 6.44770 12.62525 0.002095 -0.001791 0.002137 0.90654 2.46579 18.78795 -0.024072 -0.011996 -0.006683 6.29173 7.36746 12.28672 0.017872 -0.002224 0.004686 4.51178 7.41609 18.78795 -0.024072 -0.011996 -0.006683 2.68649 2.41717 12.28672 0.017872 -0.002224 0.004686 3.35673 8.75720 20.48215 -0.014206 -0.021573 0.019570 3.89240 0.32669 11.78800 0.004208 0.002030 0.001034 6.96197 3.80691 20.48215 -0.014206 -0.021573 0.019570 0.28717 5.27698 11.78800 0.004208 0.002030 0.001034 3.12573 9.34658 18.14218 -0.010583 0.002224 -0.028350 3.54600 0.99605 14.10095 0.004360 -0.000484 -0.010680 6.73096 4.39629 18.14218 -0.010583 0.002224 -0.028350 -0.05924 5.94634 14.10095 0.004360 -0.000484 -0.010680 2.10328 7.28514 18.96829 0.028296 -0.000875 -0.021682 5.08759 2.27668 12.69465 -0.003424 -0.006640 -0.002235 5.70851 2.33485 18.96829 0.028296 -0.000875 -0.021682 1.48235 7.22697 12.69465 -0.003424 -0.006640 -0.002235 1.08416 0.58664 16.60161 0.009416 -0.009115 -0.013226 5.42423 8.78444 14.18655 0.005661 -0.006240 -0.000834 4.68939 5.53694 16.60161 0.009416 -0.009115 -0.013226 1.81899 3.83415 14.18655 0.005661 -0.006240 -0.000834 1.82255 5.20131 16.60278 0.004859 0.001606 0.011170 4.89953 4.56486 13.92651 0.006059 0.012413 0.001725 5.42779 0.25102 16.60278 0.004859 0.001606 0.011170 1.29429 9.51516 13.92651 0.006059 0.012413 0.001725 0.50453 7.70490 15.88535 0.001992 0.002677 0.014648 6.71868 1.88358 14.60910 0.004859 -0.011431 0.007212 4.10977 2.75460 15.88535 0.001992 0.002677 0.014648 3.11344 6.83388 14.60910 0.004859 -0.011431 0.007212 1.28924 0.58353 20.65180 -0.006085 0.011216 0.003746 1.27856 7.89033 22.00801 -0.000409 -0.008431 -0.004271 4.89447 5.53382 20.65180 -0.006085 0.011216 0.003746 4.88379 2.94003 22.00801 -0.000409 -0.008431 -0.004271 1.79196 5.51009 20.77608 -0.007073 -0.007045 0.002097 1.86516 2.91239 21.98539 -0.008399 0.019419 0.005254 5.39720 0.55979 20.77608 -0.007073 -0.007045 0.002097 5.47039 7.86269 21.98539 -0.008399 0.019419 0.005254 3.45928 5.10827 23.16616 -0.003052 0.003190 -0.000631 3.32608 3.37573 19.40550 -0.004776 0.008342 0.001118 7.06452 0.15797 23.16616 -0.003052 0.003190 -0.000631 6.93132 8.32603 19.40550 -0.004776 0.008342 0.001118 0.92541 1.34320 17.19285 -0.005128 0.014527 0.005279 5.75015 8.24525 13.35241 0.008780 -0.000621 -0.001869 4.53065 6.29350 17.19285 -0.005128 0.014527 0.005279 2.14492 3.29495 13.35241 0.008780 -0.000621 -0.001869 1.82730 0.08542 16.98819 0.011341 -0.003520 0.001675 4.73351 9.42680 13.88362 -0.001334 0.007433 -0.003187 5.43253 5.03571 16.98819 0.011341 -0.003520 0.001675 1.12828 4.47651 13.88362 -0.001334 0.007433 -0.003187 1.09089 4.63301 16.29870 -0.002027 -0.004797 -0.006424 5.74363 5.10785 13.93934 -0.006732 0.000027 0.003930 4.69612 9.58330 16.29870 -0.002027 -0.004797 -0.006424 2.13840 0.15756 13.93934 -0.006732 0.000027 0.003930 1.45012 6.11445 16.50744 -0.001536 -0.014263 0.008877 4.98074 3.81770 13.26220 0.005748 0.000478 -0.001353 5.05536 1.16416 16.50744 -0.001536 -0.014263 0.008877 1.37551 8.76799 13.26220 0.005748 0.000478 -0.001353 1.37288 7.92291 15.47233 0.012413 -0.002691 0.003763 6.10466 1.99226 13.78077 0.004061 0.005814 -0.003392 4.97811 2.97262 15.47233 0.012413 -0.002691 0.003763 2.49942 6.94255 13.78077 0.004061 0.005814 -0.003392 0.14544 7.02890 15.17645 0.003107 -0.006984 -0.005489 0.33845 2.36379 14.39386 0.000211 0.002548 0.001806 3.75067 2.07861 15.17645 0.003107 -0.006984 -0.005489 3.94369 7.31408 14.39386 0.000211 0.002548 0.001806 1.13202 1.17020 19.85066 0.001165 0.012929 0.004537 1.25046 6.95470 21.67069 -0.012046 -0.010373 -0.005724 4.73726 6.12050 19.85066 0.001165 0.012929 0.004537 4.85569 2.00440 21.67069 -0.012046 -0.010373 -0.005724 2.11263 0.05512 20.45810 0.002358 0.012040 0.003121 2.12150 8.21135 21.58144 -0.007535 0.002682 -0.011293 5.71787 5.00542 20.45810 0.002358 0.012040 0.003121 5.72674 3.26106 21.58144 -0.007535 0.002682 -0.011293 0.98078 4.96816 20.55034 0.020718 0.013574 0.014161 1.01820 3.22658 21.57185 -0.004799 -0.015102 -0.010766 4.58602 0.01786 20.55034 0.020718 0.013574 0.014161 4.62344 8.17687 21.57185 -0.004799 -0.015102 -0.010766 1.96155 6.11064 19.96605 -0.008671 -0.006999 0.010134 1.86379 1.96721 21.68620 -0.000834 -0.014537 -0.000577 5.56679 1.16034 19.96605 -0.008671 -0.006999 0.010134 5.46902 6.91750 21.68620 -0.000834 -0.014537 -0.000577 2.77833 5.74997 23.43171 -0.002847 0.002205 -0.011950 2.50537 3.16520 18.90070 -0.004593 0.003070 0.001598 6.38357 0.79967 23.43171 -0.002847 0.002205 -0.011950 6.11061 8.11550 18.90070 -0.004593 0.003070 0.001598 -0.08439 9.39862 23.87818 -0.013089 0.011439 -0.002492 0.51081 7.99098 18.91721 -0.005420 -0.011135 -0.002794 3.52084 4.44832 23.87818 -0.013089 0.011439 -0.002492 4.11604 3.04068 18.91721 -0.005420 -0.011135 -0.002794 ----------------------------------------------------------------------------------- total drift: 0.002658 -0.005709 -0.000328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7701087683 eV energy without entropy= -504.7701087683 energy(sigma->0) = -504.77010877 d Force = 0.5218931E-03[ 0.348E-03, 0.695E-03] d Energy = 0.5579671E-03-0.361E-04 d Force =-0.3822575E+01[-0.382E+01,-0.382E+01] d Ewald =-0.3822575E+01 0.104E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000558 1 .order -0.000522 -0.000695 -0.000348 (g-gl).g = 0.298E-02 g.g = 0.307E-02 gl.gl = 0.244E-02 g(Force) = 0.307E-02 g(Stress)= 0.000E+00 ortho =-0.317E-04 gamma = 1.21980 trial = 0.22963 opt step = 0.46016 (harmonic = 0.46016) maximal distance =0.00179205 next E = -504.770248 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5390728E-05 (-0.8918352E-02) number of electron 320.0000001 magnetization augmentation part 24.2965470 magnetization free energy = -0.499462193289E+03 energy without entropy= -0.499462193289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1742727E-03 (-0.2046942E-03) number of electron 320.0000001 magnetization augmentation part 24.2962746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 free energy = -0.499462367562E+03 energy without entropy= -0.499462367562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1587585E-04 (-0.5099888E-05) number of electron 320.0000001 magnetization augmentation part 24.2965419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 0.9875 1.9546 free energy = -0.499462351686E+03 energy without entropy= -0.499462351686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2546843E-05 (-0.2526587E-05) number of electron 320.0000001 magnetization augmentation part 24.2965419 magnetization free energy = -0.499462349139E+03 energy without entropy= -0.499462349139E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6433 2 -41.6433 3 -44.5848 4 -44.5848 5-100.0478 6 -96.0503 7-100.0478 8 -96.0503 9 -79.8219 10 -75.7072 11 -79.8219 12 -75.7072 13 -80.1447 14 -75.3333 15 -80.1447 16 -75.3333 17 -79.3685 18 -76.1870 19 -79.3685 20 -76.1870 21 -79.7380 22 -75.9500 23 -79.7380 24 -75.9500 25 -78.5495 26 -77.1014 27 -78.5495 28 -77.1014 29 -78.3530 30 -76.6972 31 -78.3530 32 -76.6972 33 -77.5375 34 -77.2805 35 -77.5375 36 -77.2805 37 -80.7342 38 -80.7222 39 -80.7342 40 -80.7222 41 -80.6457 42 -80.5460 43 -80.6457 44 -80.5460 45 -81.6336 46 -79.8631 47 -81.6336 48 -79.8631 49 -42.4793 50 -39.3846 51 -42.4793 52 -39.3846 53 -42.3415 54 -40.5665 55 -42.3415 56 -40.5665 57 -42.2548 58 -39.8449 59 -42.2548 60 -39.8449 61 -41.7528 62 -39.7979 63 -41.7528 64 -39.7979 65 -41.3694 66 -39.7547 67 -41.3694 68 -39.7547 69 -40.0152 70 -41.0013 71 -40.0152 72 -41.0013 73 -43.7578 74 -44.1485 75 -43.7578 76 -44.1485 77 -44.0695 78 -44.1279 79 -44.0695 80 -44.1279 81 -43.9621 82 -44.0850 83 -43.9621 84 -44.0850 85 -43.3865 86 -44.0122 87 -43.3865 88 -44.0122 89 -45.4902 90 -43.2532 91 -45.4902 92 -43.2532 93 -45.4537 94 -43.2086 95 -45.4537 96 -43.2086 E-fermi : -1.7253 XC(G=0): -4.2257 alpha+bet : -3.1374 Fermi energy: -1.7252804649 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4950 2.00000 2 -28.4769 2.00000 3 -26.3339 2.00000 4 -26.3248 2.00000 5 -25.6911 2.00000 6 -25.5949 2.00000 7 -25.4959 2.00000 8 -25.4160 2.00000 9 -25.3871 2.00000 10 -25.1558 2.00000 11 -25.0345 2.00000 12 -24.9912 2.00000 13 -24.5887 2.00000 14 -24.5794 2.00000 15 -24.4618 2.00000 16 -24.4394 2.00000 17 -24.3635 2.00000 18 -24.3408 2.00000 19 -24.2865 2.00000 20 -24.2742 2.00000 21 -24.1086 2.00000 22 -24.0057 2.00000 23 -23.3069 2.00000 24 -23.2839 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----------------------------------------------------------------------------------------------- -.112E+01 0.293E+02 0.158E+03 -.583E-12 0.426E-13 -.866E-12 0.112E+01 -.292E+02 -.158E+03 0.375E-03 -.183E-01 0.610E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96015 9.78551 15.13472 0.005661 0.002265 0.006991 3.35492 4.83521 15.13472 0.005661 0.002265 0.006991 6.96713 9.13966 21.23044 -0.002012 0.002381 -0.002142 3.36190 4.18936 21.23044 -0.002012 0.002381 -0.002142 3.26682 8.20208 19.01355 -0.006113 0.057390 -0.004001 3.79405 1.49687 12.62524 -0.018122 0.067357 0.027796 6.87205 3.25178 19.01355 -0.006113 0.057390 -0.004001 0.18882 6.44716 12.62524 -0.018122 0.067357 0.027796 0.90656 2.46579 18.78796 -0.026433 -0.016052 -0.005794 6.29211 7.36760 12.28684 0.028337 -0.011378 0.008338 4.51180 7.41608 18.78796 -0.026433 -0.016052 -0.005794 2.68687 2.41731 12.28684 0.028337 -0.011378 0.008338 3.35582 8.75672 20.48176 -0.012854 -0.023063 0.031982 3.89231 0.32731 11.78816 0.009604 -0.045911 -0.030277 6.96106 3.80643 20.48176 -0.012854 -0.023063 0.031982 0.28707 5.27760 11.78816 0.009604 -0.045911 -0.030277 3.12615 9.34683 18.14230 -0.011736 -0.014794 -0.019174 3.54630 0.99616 14.10089 0.004970 -0.004758 -0.005702 6.73138 4.39654 18.14230 -0.011736 -0.014794 -0.019174 -0.05893 5.94645 14.10089 0.004970 -0.004758 -0.005702 2.10280 7.28484 18.96733 0.033927 -0.002817 -0.017960 5.08797 2.27632 12.69474 0.000147 -0.007763 -0.002147 5.70803 2.33455 18.96733 0.033927 -0.002817 -0.017960 1.48273 7.22662 12.69474 0.000147 -0.007763 -0.002147 1.08484 0.58640 16.60165 -0.010426 0.013240 -0.013834 5.42454 8.78478 14.18682 0.002749 -0.008246 -0.009292 4.69007 5.53670 16.60165 -0.010426 0.013240 -0.013834 1.81930 3.83448 14.18682 0.002749 -0.008246 -0.009292 1.82269 5.20080 16.60267 -0.000226 -0.013162 0.009860 4.89982 4.56499 13.92656 0.003830 0.009375 0.001335 5.42792 0.25051 16.60267 -0.000226 -0.013162 0.009860 1.29458 9.51529 13.92656 0.003830 0.009375 0.001335 0.50474 7.70489 15.88592 0.001843 -0.003883 -0.001003 6.71890 1.88319 14.60940 0.004183 -0.002951 -0.006802 4.10997 2.75459 15.88592 0.001843 -0.003883 -0.001003 3.11366 6.83349 14.60940 0.004183 -0.002951 -0.006802 1.28884 0.58417 20.65171 0.002615 -0.000038 0.012141 1.27810 7.89027 22.00785 0.004048 -0.006298 -0.006556 4.89407 5.53446 20.65171 0.002615 -0.000038 0.012141 4.88334 2.93998 22.00785 0.004048 -0.006298 -0.006556 1.79162 5.50977 20.77627 0.003115 0.008930 -0.006039 1.86504 2.91244 21.98537 -0.010470 0.014010 0.003955 5.39686 0.55947 20.77627 0.003115 0.008930 -0.006039 5.47028 7.86274 21.98537 -0.010470 0.014010 0.003955 3.45870 5.10878 23.16603 -0.005563 0.007759 -0.002953 3.32610 3.37608 19.40541 0.003520 0.004947 -0.001580 7.06393 0.15848 23.16603 -0.005563 0.007759 -0.002953 6.93133 8.32637 19.40541 0.003520 0.004947 -0.001580 0.92582 1.34311 17.19304 -0.003421 0.005097 -0.002823 5.75030 8.24559 13.35238 0.011108 -0.002642 0.000946 4.53105 6.29340 17.19304 -0.003421 0.005097 -0.002823 2.14507 3.29530 13.35238 0.011108 -0.002642 0.000946 1.82777 0.08571 16.98809 0.029108 -0.016253 0.010730 4.73379 9.42705 13.88359 0.001155 0.006488 0.000888 5.43300 5.03600 16.98809 0.029108 -0.016253 0.010730 1.12855 4.47676 13.88359 0.001155 0.006488 0.000888 1.09124 4.63236 16.29754 0.005981 0.002806 -0.002299 5.74383 5.10784 13.93947 -0.004085 0.003162 0.004790 4.69647 9.58265 16.29754 0.005981 0.002806 -0.002299 2.13860 0.15754 13.93947 -0.004085 0.003162 0.004790 1.45017 6.11376 16.50814 -0.004420 -0.007401 0.006986 4.98132 3.81793 13.26231 0.004082 -0.001446 -0.002464 5.05541 1.16346 16.50814 -0.004420 -0.007401 0.006986 1.37609 8.76822 13.26231 0.004082 -0.001446 -0.002464 1.37337 7.92245 15.47288 0.007691 -0.004431 0.007572 6.10454 1.99232 13.78058 0.011341 0.001801 0.008094 4.97860 2.97215 15.47288 0.007691 -0.004431 0.007572 2.49931 6.94262 13.78058 0.011341 0.001801 0.008094 0.14545 7.02901 15.17623 0.008136 -0.000999 0.004237 0.33861 2.36393 14.39409 -0.007761 -0.003796 0.004686 3.75068 2.07871 15.17623 0.008136 -0.000999 0.004237 3.94385 7.31422 14.39409 -0.007761 -0.003796 0.004686 1.13201 1.17056 19.85059 -0.001594 0.017808 -0.002913 1.24974 6.95478 21.67029 -0.012101 -0.012944 -0.004512 4.73725 6.12085 19.85059 -0.001594 0.017808 -0.002913 4.85497 2.00449 21.67029 -0.012101 -0.012944 -0.004512 2.11247 0.05578 20.45826 -0.003510 0.013447 0.003146 2.12109 8.21111 21.58083 -0.010896 0.002427 -0.009476 5.71770 5.00607 20.45826 -0.003510 0.013447 0.003146 5.72632 3.26081 21.58083 -0.010896 0.002427 -0.009476 0.98067 4.96796 20.55086 0.013151 0.009882 0.008641 1.01774 3.22653 21.57247 -0.003160 -0.015570 -0.010722 4.58591 0.01767 20.55086 0.013151 0.009882 0.008641 4.62297 8.17682 21.57247 -0.003160 -0.015570 -0.010722 1.96122 6.11084 19.96603 -0.012243 -0.016703 0.018258 1.86372 1.96725 21.68565 -0.002291 -0.010138 0.001063 5.56646 1.16054 19.96603 -0.012243 -0.016703 0.018258 5.46896 6.91755 21.68565 -0.002291 -0.010138 0.001063 2.77793 5.75086 23.43149 0.000504 -0.001572 -0.013572 2.50543 3.16538 18.90073 -0.006077 0.002959 -0.000261 6.38317 0.80057 23.43149 0.000504 -0.001572 -0.013572 6.11066 8.11568 18.90073 -0.006077 0.002959 -0.000261 -0.08526 9.39918 23.87802 -0.013205 0.009329 0.001356 0.51097 7.99070 18.91733 -0.012087 -0.007849 0.000506 3.51997 4.44889 23.87802 -0.013205 0.009329 0.001356 4.11621 3.04041 18.91733 -0.012087 -0.007849 0.000506 ----------------------------------------------------------------------------------- total drift: 0.002417 -0.005258 0.000095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7702995153 eV energy without entropy= -504.7702995153 energy(sigma->0) = -504.77029952 d Force = 0.1652387E-03[-0.192E-04, 0.350E-03] d Energy = 0.1907470E-03-0.255E-04 d Force =-0.3837543E+01[-0.384E+01,-0.384E+01] d Ewald =-0.3837543E+01-0.104E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2567711E-03 (-0.1204357E-01) number of electron 320.0000003 magnetization augmentation part 24.2960831 magnetization free energy = -0.499462608457E+03 energy without entropy= -0.499462608457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2252167E-03 (-0.2505119E-03) number of electron 320.0000003 magnetization augmentation part 24.2959252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 1.0708 free energy = -0.499462833674E+03 energy without entropy= -0.499462833674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1497601E-04 (-0.4729491E-05) number of electron 320.0000003 magnetization augmentation part 24.2961348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 0.9941 2.0088 free energy = -0.499462818698E+03 energy without entropy= -0.499462818698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2399076E-05 (-0.3251629E-05) number of electron 320.0000003 magnetization augmentation part 24.2961348 magnetization free energy = -0.499462816299E+03 energy without entropy= -0.499462816299E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6419 2 -41.6419 3 -44.5862 4 -44.5862 5-100.0474 6 -96.0492 7-100.0474 8 -96.0492 9 -79.8196 10 -75.7100 11 -79.8196 12 -75.7100 13 -80.1467 14 -75.3256 15 -80.1467 16 -75.3256 17 -79.3706 18 -76.1887 19 -79.3706 20 -76.1887 21 -79.7351 22 -75.9500 23 -79.7351 24 -75.9500 25 -78.5482 26 -77.1015 27 -78.5482 28 -77.1015 29 -78.3524 30 -76.6978 31 -78.3524 32 -76.6978 33 -77.5370 34 -77.2768 35 -77.5370 36 -77.2768 37 -80.7352 38 -80.7239 39 -80.7352 40 -80.7239 41 -80.6498 42 -80.5483 43 -80.6498 44 -80.5483 45 -81.6342 46 -79.8638 47 -81.6342 48 -79.8638 49 -42.4744 50 -39.3846 51 -42.4744 52 -39.3846 53 -42.3381 54 -40.5642 55 -42.3381 56 -40.5642 57 -42.2526 58 -39.8485 59 -42.2526 60 -39.8485 61 -41.7542 62 -39.7984 63 -41.7542 64 -39.7984 65 -41.3669 66 -39.7475 67 -41.3669 68 -39.7475 69 -40.0113 70 -40.9978 71 -40.0113 72 -40.9978 73 -43.7567 74 -44.1506 75 -43.7567 76 -44.1506 77 -44.0713 78 -44.1280 79 -44.0713 80 -44.1280 81 -43.9726 82 -44.0892 83 -43.9726 84 -44.0892 85 -43.3888 86 -44.0084 87 -43.3888 88 -44.0084 89 -45.4915 90 -43.2532 91 -45.4915 92 -43.2532 93 -45.4554 94 -43.2071 95 -45.4554 96 -43.2071 E-fermi : -1.7249 XC(G=0): -4.2325 alpha+bet : -3.1374 Fermi energy: -1.7248826382 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4945 2.00000 2 -28.4764 2.00000 3 -26.3352 2.00000 4 -26.3261 2.00000 5 -25.6933 2.00000 6 -25.5969 2.00000 7 -25.4977 2.00000 8 -25.4176 2.00000 9 -25.3890 2.00000 10 -25.1579 2.00000 11 -25.0368 2.00000 12 -24.9928 2.00000 13 -24.5888 2.00000 14 -24.5798 2.00000 15 -24.4634 2.00000 16 -24.4409 2.00000 17 -24.3596 2.00000 18 -24.3383 2.00000 19 -24.2866 2.00000 20 -24.2745 2.00000 21 -24.1120 2.00000 22 -24.0083 2.00000 23 -23.3039 2.00000 24 -23.2808 2.00000 25 -23.0893 2.00000 26 -23.0890 2.00000 27 -22.1596 2.00000 28 -22.1592 2.00000 29 -21.8314 2.00000 30 -21.8220 2.00000 31 -21.6382 2.00000 32 -21.5558 2.00000 33 -21.3474 2.00000 34 -21.2301 2.00000 35 -20.3974 2.00000 36 -20.3350 2.00000 37 -20.3056 2.00000 38 -20.2762 2.00000 39 -20.1290 2.00000 40 -20.0499 2.00000 41 -14.8106 2.00000 42 -14.4127 2.00000 43 -14.1996 2.00000 44 -14.1767 2.00000 45 -13.8258 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289144 Edisp (eV): -5.30804 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 78646.90482 79073.40697-85580.02314 -386.71349 380.57232 321.47935 Hartree 83434.01417 83781.23570-77815.07214 -205.05650 188.27307 188.16136 E(xc) -1470.83280 -1470.08538 -1473.88838 -0.82438 1.01136 0.88109 Local ************************159028.82889 559.95106 -531.15419 -483.63954 n-local -842.96624 -835.48344 -857.17765 -3.15260 0.61291 1.01581 augment 207.34941 208.62178 220.06747 2.03631 -2.44537 -1.59247 Kinetic 6071.32365 6076.39061 6267.25188 34.08138 -36.56703 -27.55278 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68201 -6.40330 -5.81396 0.07557 -0.14581 0.00384 ------------------------------------------------------------------------------------- Total 3.28503 1.56695 -3.08838 0.39734 0.15726 -1.24335 in kB 2.83565 1.35260 -2.66590 0.34299 0.13575 -1.07327 external pressure = 0.51 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 ----------------------------------------------------------------------------------------------- 0.330E+01 0.158E+01 0.145E+03 -.280E+01 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-.720E+01 0.540E+02 -.245E+03 0.792E+01 -.599E+02 0.251E+03 -.735E+00 0.584E+01 -.607E+01 -.493E-04 -.195E-03 -.103E-03 -.331E+02 0.217E+02 -.618E+01 0.395E+02 -.244E+02 0.229E+01 -.635E+01 0.264E+01 0.386E+01 0.309E-04 -.101E-03 0.582E-03 -.720E+01 0.540E+02 -.245E+03 0.792E+01 -.599E+02 0.251E+03 -.735E+00 0.584E+01 -.607E+01 -.493E-04 -.195E-03 -.103E-03 -.331E+02 0.217E+02 -.618E+01 0.395E+02 -.244E+02 0.229E+01 -.635E+01 0.264E+01 0.386E+01 0.309E-04 -.101E-03 0.582E-03 ----------------------------------------------------------------------------------------------- -.111E+01 0.293E+02 0.158E+03 -.362E-12 0.817E-13 -.187E-11 0.109E+01 -.293E+02 -.158E+03 0.832E-02 -.348E-02 0.713E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96071 9.78480 15.13533 0.006045 0.006173 0.004987 3.35547 4.83450 15.13533 0.006045 0.006173 0.004987 6.96674 9.13912 21.23050 0.000078 0.008539 -0.002342 3.36150 4.18883 21.23050 0.000078 0.008539 -0.002342 3.26650 8.20236 19.01341 -0.005490 0.025530 -0.006650 3.79429 1.49718 12.62560 -0.004113 0.022848 0.001363 6.87174 3.25207 19.01341 -0.005490 0.025530 -0.006650 0.18906 6.44748 12.62560 -0.004113 0.022848 0.001363 0.90623 2.46557 18.78789 -0.026343 -0.007628 -0.002737 6.29289 7.36760 12.28709 0.006591 0.008066 0.004686 4.51146 7.41587 18.78789 -0.026343 -0.007628 -0.002737 2.68766 2.41730 12.28709 0.006591 0.008066 0.004686 3.35466 8.75590 20.48176 -0.008991 -0.016169 0.033995 3.89233 0.32737 11.78794 0.007399 -0.024056 -0.011349 6.95990 3.80560 20.48176 -0.008991 -0.016169 0.033995 0.28709 5.27767 11.78794 0.007399 -0.024056 -0.011349 3.12644 9.34691 18.14217 -0.012943 -0.003518 -0.021241 3.54670 0.99621 14.10076 0.003545 -0.003683 0.006795 6.73168 4.39661 18.14217 -0.012943 -0.003518 -0.021241 -0.05854 5.94651 14.10076 0.003545 -0.003683 0.006795 2.10273 7.28448 18.96604 0.033061 0.002834 -0.012623 5.08838 2.27583 12.69482 0.009019 0.003690 0.001553 5.70796 2.33419 18.96604 0.033061 0.002834 -0.012623 1.48315 7.22613 12.69482 0.009019 0.003690 0.001553 1.08544 0.58632 16.60150 -0.003934 0.018194 -0.000427 5.42491 8.78503 14.18698 -0.001464 -0.007746 -0.016671 4.69067 5.53661 16.60150 -0.003934 0.018194 -0.000427 1.81968 3.83473 14.18698 -0.001464 -0.007746 -0.016671 1.82283 5.20008 16.60269 -0.003370 -0.021071 0.009202 4.90018 4.56525 13.92662 -0.003290 -0.001726 -0.002048 5.42806 0.24978 16.60269 -0.003370 -0.021071 0.009202 1.29494 9.51555 13.92662 -0.003290 -0.001726 -0.002048 0.50499 7.70482 15.88653 0.003581 -0.009175 -0.016435 6.71920 1.88273 14.60963 -0.001357 0.002954 -0.017025 4.11022 2.75453 15.88653 0.003581 -0.009175 -0.016435 3.11396 6.83302 14.60963 -0.001357 0.002954 -0.017025 1.28843 0.58486 20.65177 0.007794 -0.003589 0.013239 1.27766 7.89013 22.00758 0.002494 -0.007752 -0.007041 4.89367 5.53516 20.65177 0.007794 -0.003589 0.013239 4.88290 2.93984 22.00758 0.002494 -0.007752 -0.007041 1.79129 5.50954 20.77640 0.014248 0.019002 -0.003172 1.86477 2.91268 21.98540 -0.007675 -0.007093 -0.000062 5.39653 0.55924 20.77640 0.014248 0.019002 -0.003172 5.47001 7.86298 21.98540 -0.007675 -0.007093 -0.000062 3.45799 5.10943 23.16586 -0.002023 0.005515 -0.006779 3.32616 3.37652 19.40530 0.004769 0.001343 -0.004135 7.06323 0.15913 23.16586 -0.002023 0.005515 -0.006779 6.93139 8.32681 19.40530 0.004769 0.001343 -0.004135 0.92621 1.34307 17.19322 -0.002134 -0.003957 -0.010326 5.75062 8.24593 13.35236 0.010139 -0.001363 0.004709 4.53145 6.29337 17.19322 -0.002134 -0.003957 -0.010326 2.14538 3.29564 13.35236 0.010139 -0.001363 0.004709 1.82867 0.08580 16.98812 0.021527 -0.011970 0.006527 4.73410 9.42741 13.88358 0.006161 0.002860 0.003037 5.43390 5.03610 16.98812 0.021527 -0.011970 0.006527 1.12887 4.47712 13.88358 0.006161 0.002860 0.003037 1.09170 4.63169 16.29624 0.010269 0.006235 -0.000257 5.74400 5.10786 13.93968 0.002902 0.008123 0.004615 4.69693 9.58199 16.29624 0.010269 0.006235 -0.000257 2.13876 0.15757 13.93968 0.002902 0.008123 0.004615 1.45017 6.11290 16.50899 -0.005234 -0.002882 0.005686 4.98200 3.81815 13.26240 0.003315 0.000715 -0.000610 5.05541 1.16261 16.50899 -0.005234 -0.002882 0.005686 1.37677 8.76845 13.26240 0.003315 0.000715 -0.000610 1.37401 7.92189 15.47359 0.001850 -0.006653 0.011777 6.10457 1.99241 13.78047 0.017500 -0.002614 0.017572 4.97924 2.97159 15.47359 0.001850 -0.006653 0.011777 2.49933 6.94271 13.78047 0.017500 -0.002614 0.017572 0.14557 7.02911 15.17605 0.012445 0.003532 0.013437 0.33868 2.36403 14.39440 -0.009818 -0.006951 0.006001 3.75080 2.07881 15.17605 0.012445 0.003532 0.013437 3.94391 7.31432 14.39440 -0.009818 -0.006951 0.006001 1.13198 1.17118 19.85047 -0.004686 0.019156 -0.004078 1.24880 6.95471 21.66979 -0.010412 -0.011310 -0.002234 4.73721 6.12147 19.85047 -0.004686 0.019156 -0.004078 4.85403 2.00441 21.66979 -0.010412 -0.011310 -0.002234 2.11224 0.05667 20.45847 -0.006562 0.012306 0.003683 2.12049 8.21088 21.58005 -0.010691 0.001701 -0.009615 5.71748 5.00696 20.45847 -0.006562 0.012306 0.003683 5.72573 3.26058 21.58005 -0.010691 0.001701 -0.009615 0.98073 4.96788 20.55155 0.000747 0.002801 0.002558 1.01718 3.22627 21.57300 -0.005666 -0.013395 -0.012320 4.58596 0.01758 20.55155 0.000747 0.002801 0.002558 4.62242 8.17656 21.57300 -0.005666 -0.013395 -0.012320 1.96070 6.11083 19.96625 -0.011790 -0.018089 0.015409 1.86362 1.96716 21.68507 -0.003384 0.006043 0.006789 5.56594 1.16054 19.96625 -0.011790 -0.018089 0.015409 5.46886 6.91746 21.68507 -0.003384 0.006043 0.006789 2.77751 5.75182 23.43106 -0.001779 0.000298 -0.013121 2.50540 3.16562 18.90077 -0.005732 0.002861 -0.000457 6.38274 0.80152 23.43106 -0.001779 0.000298 -0.013121 6.11064 8.11592 18.90077 -0.005732 0.002861 -0.000457 -0.08638 9.39991 23.87786 -0.013003 0.007447 0.004516 0.51099 7.99030 18.91747 -0.013593 -0.006375 0.001617 3.51886 4.44962 23.87786 -0.013003 0.007447 0.004516 4.11622 3.04000 18.91747 -0.013593 -0.006375 0.001617 ----------------------------------------------------------------------------------- total drift: -0.008804 0.007935 0.003964 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7708553212 eV energy without entropy= -504.7708553211 energy(sigma->0) = -504.77085532 d Force = 0.5200393E-03[ 0.375E-03, 0.665E-03] d Energy = 0.5558059E-03-0.358E-04 d Force =-0.3715628E+01[-0.371E+01,-0.372E+01] d Ewald =-0.3715627E+01-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000556 1 .order -0.000520 -0.000665 -0.000375 (g-gl).g = 0.278E-02 g.g = 0.249E-02 gl.gl = 0.307E-02 g(Force) = 0.249E-02 g(Stress)= 0.000E+00 ortho =-0.835E-04 gamma = 0.90790 trial = 0.27574 opt step = 0.63205 (harmonic = 0.63205) maximal distance =0.00218685 next E = -504.771062 (d E = -0.00076) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1529549E-03 (-0.2013990E-01) number of electron 320.0000005 magnetization augmentation part 24.2955800 magnetization free energy = -0.499462665743E+03 energy without entropy= -0.499462665743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3765221E-03 (-0.4204952E-03) number of electron 320.0000005 magnetization augmentation part 24.2953934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 1.0780 free energy = -0.499463042265E+03 energy without entropy= -0.499463042265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2623458E-04 (-0.8045595E-05) number of electron 320.0000005 magnetization augmentation part 24.2956608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 0.9908 2.0188 free energy = -0.499463016031E+03 energy without entropy= -0.499463016031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4417216E-05 (-0.5589128E-05) number of electron 320.0000005 magnetization augmentation part 24.2956608 magnetization free energy = -0.499463011614E+03 energy without entropy= -0.499463011614E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6407 2 -41.6407 3 -44.5884 4 -44.5884 5-100.0477 6 -96.0474 7-100.0477 8 -96.0474 9 -79.8168 10 -75.7130 11 -79.8168 12 -75.7130 13 -80.1503 14 -75.3162 15 -80.1503 16 -75.3162 17 -79.3743 18 -76.1909 19 -79.3743 20 -76.1909 21 -79.7315 22 -75.9499 23 -79.7315 24 -75.9499 25 -78.5470 26 -77.1017 27 -78.5470 28 -77.1017 29 -78.3525 30 -76.6988 31 -78.3525 32 -76.6988 33 -77.5368 34 -77.2725 35 -77.5368 36 -77.2725 37 -80.7369 38 -80.7263 39 -80.7369 40 -80.7263 41 -80.6560 42 -80.5515 43 -80.6560 44 -80.5515 45 -81.6354 46 -79.8652 47 -81.6354 48 -79.8652 49 -42.4688 50 -39.3847 51 -42.4688 52 -39.3847 53 -42.3343 54 -40.5616 55 -42.3343 56 -40.5616 57 -42.2504 58 -39.8534 59 -42.2504 60 -39.8534 61 -41.7567 62 -39.7992 63 -41.7567 64 -39.7992 65 -41.3642 66 -39.7387 67 -41.3642 68 -39.7387 69 -40.0067 70 -40.9939 71 -40.0067 72 -40.9939 73 -43.7557 74 -44.1536 75 -43.7557 76 -44.1536 77 -44.0742 78 -44.1286 79 -44.0742 80 -44.1286 81 -43.9865 82 -44.0951 83 -43.9865 84 -44.0951 85 -43.3924 86 -44.0037 87 -43.3924 88 -44.0037 89 -45.4936 90 -43.2536 91 -45.4936 92 -43.2536 93 -45.4580 94 -43.2056 95 -45.4580 96 -43.2056 E-fermi : -1.7181 XC(G=0): -4.2357 alpha+bet : -3.1374 Fermi energy: -1.7181281935 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4945 2.00000 2 -28.4765 2.00000 3 -26.3372 2.00000 4 -26.3281 2.00000 5 -25.6965 2.00000 6 -25.6000 2.00000 7 -25.5005 2.00000 8 -25.4201 2.00000 9 -25.3920 2.00000 10 -25.1612 2.00000 11 -25.0401 2.00000 12 -24.9953 2.00000 13 -24.5896 2.00000 14 -24.5808 2.00000 15 -24.4652 2.00000 16 -24.4428 2.00000 17 -24.3551 2.00000 18 -24.3359 2.00000 19 -24.2872 2.00000 20 -24.2751 2.00000 21 -24.1172 2.00000 22 -24.0122 2.00000 23 -23.3007 2.00000 24 -23.2774 2.00000 25 -23.0891 2.00000 26 -23.0887 2.00000 27 -22.1564 2.00000 28 -22.1559 2.00000 29 -21.8257 2.00000 30 -21.8161 2.00000 31 -21.6372 2.00000 32 -21.5545 2.00000 33 -21.3492 2.00000 34 -21.2317 2.00000 35 -20.3951 2.00000 36 -20.3280 2.00000 37 -20.3090 2.00000 38 -20.2802 2.00000 39 -20.1292 2.00000 40 -20.0537 2.00000 41 -14.8114 2.00000 42 -14.4139 2.00000 43 -14.2019 2.00000 44 -14.1790 2.00000 45 -13.8284 2.00000 46 -13.7075 2.00000 47 -13.4381 2.00000 48 -13.1133 2.00000 49 -12.9378 2.00000 50 -12.8207 2.00000 51 -12.8179 2.00000 52 -12.7768 2.00000 53 -12.5796 2.00000 54 -12.5457 2.00000 55 -12.0409 2.00000 56 -11.8284 2.00000 57 -11.7381 2.00000 58 -11.5999 2.00000 59 -11.5450 2.00000 60 -11.3161 2.00000 61 -11.2842 2.00000 62 -11.1949 2.00000 63 -11.0037 2.00000 64 -10.8078 2.00000 65 -10.7958 2.00000 66 -10.7163 2.00000 67 -10.6851 2.00000 68 -10.6549 2.00000 69 -10.5705 2.00000 70 -10.4446 2.00000 71 -10.3786 2.00000 72 -10.1998 2.00000 73 -10.1489 2.00000 74 -10.0614 2.00000 75 -10.0219 2.00000 76 -9.9995 2.00000 77 -9.9766 2.00000 78 -9.7907 2.00000 79 -9.7615 2.00000 80 -9.7197 2.00000 81 -9.7178 2.00000 82 -9.6334 2.00000 83 -9.5753 2.00000 84 -9.5104 2.00000 85 -9.1804 2.00000 86 -8.8687 2.00000 87 -8.7299 2.00000 88 -8.6845 2.00000 89 -8.4831 2.00000 90 -8.4755 2.00000 91 -8.4693 2.00000 92 -8.3423 2.00000 93 -8.3325 2.00000 94 -8.2935 2.00000 95 -8.1834 2.00000 96 -8.1516 2.00000 97 -8.0792 2.00000 98 -8.0723 2.00000 99 -7.9402 2.00000 100 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-3.8197 2.00000 151 -3.7231 2.00000 152 -3.7009 2.00000 153 -3.6121 2.00000 154 -3.4546 2.00000 155 -2.4747 2.00000 156 -2.4109 2.00000 157 -2.2627 2.00000 158 -2.1610 2.00000 159 -1.9668 2.00000 160 -1.9434 2.00000 161 -1.4956 0.00000 162 -0.2718 0.00000 163 0.0181 0.00000 164 0.3652 0.00000 165 1.0425 0.00000 166 1.2769 0.00000 167 1.5273 0.00000 168 1.8583 0.00000 169 1.9878 0.00000 170 1.9958 0.00000 171 2.0144 0.00000 172 2.2535 0.00000 173 2.4723 0.00000 174 2.5273 0.00000 175 2.7211 0.00000 176 2.7921 0.00000 177 2.8913 0.00000 178 2.9754 0.00000 179 3.0142 0.00000 180 3.0342 0.00000 181 3.0434 0.00000 182 3.1923 0.00000 183 3.2105 0.00000 184 3.3072 0.00000 185 3.3943 0.00000 186 3.5172 0.00000 187 3.5628 0.00000 188 3.7658 0.00000 189 3.7779 0.00000 190 3.8110 0.00000 191 3.8205 0.00000 192 3.9778 0.00000 193 4.1420 0.00000 194 4.1521 0.00000 195 4.1627 0.00000 196 4.2437 0.00000 197 4.3209 0.00000 198 4.4751 0.00000 199 4.5329 0.00000 200 4.6314 0.00000 201 4.7310 0.00000 202 4.9748 0.00000 203 4.9822 0.00000 204 5.0543 0.00000 205 5.1803 0.00000 206 5.2599 0.00000 207 5.2851 0.00000 208 5.3058 0.00000 209 5.3229 0.00000 210 5.3630 0.00000 211 5.4873 0.00000 212 5.5309 0.00000 213 5.5554 0.00000 214 5.5870 0.00000 215 5.6434 0.00000 216 5.6497 0.00000 217 5.7584 0.00000 218 5.7887 0.00000 219 5.8318 0.00000 220 5.9065 0.00000 221 5.9119 0.00000 222 5.9744 0.00000 223 5.9763 0.00000 224 6.0800 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4879 2.00000 2 -28.4788 2.00000 3 -26.3345 2.00000 4 -26.3299 2.00000 5 -25.6776 2.00000 6 -25.6314 2.00000 7 -25.4774 2.00000 8 -25.4389 2.00000 9 -25.3453 2.00000 10 -25.2306 2.00000 11 -25.0333 2.00000 12 -25.0122 2.00000 13 -24.6448 2.00000 14 -24.6315 2.00000 15 -24.4588 2.00000 16 -24.4476 2.00000 17 -24.3985 2.00000 18 -24.3843 2.00000 19 -24.1809 2.00000 20 -24.1477 2.00000 21 -24.0930 2.00000 22 -24.0141 2.00000 23 -23.2958 2.00000 24 -23.2840 2.00000 25 -23.0893 2.00000 26 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5.71719 5.00811 20.45874 -0.010695 0.011017 0.004568 5.72495 3.26029 21.57903 -0.010633 0.000870 -0.009702 0.98080 4.96777 20.55244 -0.015472 -0.006262 -0.005195 1.01647 3.22593 21.57369 -0.008934 -0.010514 -0.014268 4.58604 0.01748 20.55244 -0.015472 -0.006262 -0.005195 4.62171 8.17623 21.57369 -0.008934 -0.010514 -0.014268 1.96003 6.11083 19.96654 -0.011287 -0.019797 0.012039 1.86350 1.96705 21.68432 -0.004952 0.026944 0.014208 5.56527 1.16054 19.96654 -0.011287 -0.019797 0.012039 5.46873 6.91735 21.68432 -0.004952 0.026944 0.014208 2.77696 5.75305 23.43051 -0.004806 0.002806 -0.012449 2.50538 3.16593 18.90081 -0.005414 0.002880 -0.000665 6.38219 0.80276 23.43051 -0.004806 0.002806 -0.012449 6.11061 8.11623 18.90081 -0.005414 0.002880 -0.000665 -0.08782 9.40086 23.87765 -0.012828 0.005166 0.008642 0.51101 7.98977 18.91765 -0.015643 -0.004312 0.003119 3.51742 4.45057 23.87765 -0.012828 0.005166 0.008642 4.11625 3.03948 18.91765 -0.015643 -0.004312 0.003119 ----------------------------------------------------------------------------------- total drift: -0.012889 0.010848 0.005442 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7711635694 eV energy without entropy= -504.7711635694 energy(sigma->0) = -504.77116357 d Force = 0.2466627E-03[ 0.880E-05, 0.485E-03] d Energy = 0.3082483E-03-0.616E-04 d Force =-0.4799430E+01[-0.480E+01,-0.480E+01] d Ewald =-0.4799430E+01-0.369E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2402227E-03 (-0.1403778E-01) number of electron 320.0000006 magnetization augmentation part 24.2962587 magnetization free energy = -0.499463256253E+03 energy without entropy= -0.499463256253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2535530E-03 (-0.2812835E-03) number of electron 320.0000006 magnetization augmentation part 24.2963429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0123 1.0123 free energy = -0.499463509807E+03 energy without entropy= -0.499463509807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1569007E-04 (-0.4912035E-05) number of electron 320.0000006 magnetization augmentation part 24.2962921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 1.0506 1.7963 free energy = -0.499463494116E+03 energy without entropy= -0.499463494116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2113175E-05 (-0.3382700E-05) number of electron 320.0000006 magnetization augmentation part 24.2962921 magnetization free energy = -0.499463492003E+03 energy without entropy= -0.499463492003E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6407 2 -41.6407 3 -44.5912 4 -44.5912 5-100.0484 6 -96.0463 7-100.0484 8 -96.0463 9 -79.8175 10 -75.7094 11 -79.8175 12 -75.7094 13 -80.1510 14 -75.3170 15 -80.1510 16 -75.3170 17 -79.3759 18 -76.1888 19 -79.3759 20 -76.1888 21 -79.7315 22 -75.9463 23 -79.7315 24 -75.9463 25 -78.5474 26 -77.1004 27 -78.5474 28 -77.1004 29 -78.3535 30 -76.6973 31 -78.3535 32 -76.6973 33 -77.5391 34 -77.2709 35 -77.5391 36 -77.2709 37 -80.7375 38 -80.7273 39 -80.7375 40 -80.7273 41 -80.6629 42 -80.5545 43 -80.6629 44 -80.5545 45 -81.6367 46 -79.8686 47 -81.6367 48 -79.8686 49 -42.4741 50 -39.3849 51 -42.4741 52 -39.3849 53 -42.3296 54 -40.5613 55 -42.3296 56 -40.5613 57 -42.2554 58 -39.8503 59 -42.2554 60 -39.8503 61 -41.7550 62 -39.7996 63 -41.7550 64 -39.7996 65 -41.3681 66 -39.7393 67 -41.3681 68 -39.7393 69 -40.0097 70 -40.9952 71 -40.0097 72 -40.9952 73 -43.7506 74 -44.1562 75 -43.7506 76 -44.1562 77 -44.0795 78 -44.1283 79 -44.0795 80 -44.1283 81 -43.9905 82 -44.0973 83 -43.9905 84 -44.0973 85 -43.4033 86 -44.0092 87 -43.4033 88 -44.0092 89 -45.4952 90 -43.2551 91 -45.4952 92 -43.2551 93 -45.4582 94 -43.2097 95 -45.4582 96 -43.2097 E-fermi : -1.7191 XC(G=0): -4.2355 alpha+bet : -3.1374 Fermi energy: -1.7190557078 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4955 2.00000 2 -28.4774 2.00000 3 -26.3383 2.00000 4 -26.3291 2.00000 5 -25.6996 2.00000 6 -25.6029 2.00000 7 -25.5030 2.00000 8 -25.4228 2.00000 9 -25.3953 2.00000 10 -25.1645 2.00000 11 -25.0437 2.00000 12 -24.9985 2.00000 13 -24.5913 2.00000 14 -24.5830 2.00000 15 -24.4625 2.00000 16 -24.4401 2.00000 17 -24.3562 2.00000 18 -24.3373 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170 1.9944 0.00000 171 2.0123 0.00000 172 2.2516 0.00000 173 2.4724 0.00000 174 2.5264 0.00000 175 2.7217 0.00000 176 2.7887 0.00000 177 2.8871 0.00000 178 2.9758 0.00000 179 3.0107 0.00000 180 3.0337 0.00000 181 3.0399 0.00000 182 3.1919 0.00000 183 3.2101 0.00000 184 3.3047 0.00000 185 3.3946 0.00000 186 3.5181 0.00000 187 3.5643 0.00000 188 3.7648 0.00000 189 3.7759 0.00000 190 3.8092 0.00000 191 3.8216 0.00000 192 3.9757 0.00000 193 4.1427 0.00000 194 4.1523 0.00000 195 4.1601 0.00000 196 4.2447 0.00000 197 4.3199 0.00000 198 4.4744 0.00000 199 4.5337 0.00000 200 4.6303 0.00000 201 4.7309 0.00000 202 4.9740 0.00000 203 4.9811 0.00000 204 5.0525 0.00000 205 5.1800 0.00000 206 5.2587 0.00000 207 5.2850 0.00000 208 5.3049 0.00000 209 5.3231 0.00000 210 5.3629 0.00000 211 5.4856 0.00000 212 5.5296 0.00000 213 5.5552 0.00000 214 5.5877 0.00000 215 5.6436 0.00000 216 5.6499 0.00000 217 5.7580 0.00000 218 5.7890 0.00000 219 5.8314 0.00000 220 5.9055 0.00000 221 5.9100 0.00000 222 5.9728 0.00000 223 5.9769 0.00000 224 6.0790 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4888 2.00000 2 -28.4797 2.00000 3 -26.3356 2.00000 4 -26.3310 2.00000 5 -25.6807 2.00000 6 -25.6343 2.00000 7 -25.4800 2.00000 8 -25.4416 2.00000 9 -25.3484 2.00000 10 -25.2337 2.00000 11 -25.0367 2.00000 12 -25.0154 2.00000 13 -24.6468 2.00000 14 -24.6338 2.00000 15 -24.4561 2.00000 16 -24.4449 2.00000 17 -24.3998 2.00000 18 -24.3857 2.00000 19 -24.1824 2.00000 20 -24.1497 2.00000 21 -24.0938 2.00000 22 -24.0155 2.00000 23 -23.2962 2.00000 24 -23.2843 2.00000 25 -23.0908 2.00000 26 -23.0906 2.00000 27 -22.1565 2.00000 28 -22.1560 2.00000 29 -21.8559 2.00000 30 -21.8547 2.00000 31 -21.5914 2.00000 32 -21.5498 2.00000 33 -21.3085 2.00000 34 -21.2534 2.00000 35 -20.3754 2.00000 36 -20.3370 2.00000 37 -20.3083 2.00000 38 -20.2995 2.00000 39 -20.1029 2.00000 40 -20.0647 2.00000 41 -14.7867 2.00000 42 -14.6103 2.00000 43 -14.1969 2.00000 44 -14.1849 2.00000 45 -13.8385 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19.96692 -0.006598 -0.012589 -0.001027 5.46857 6.91760 21.68392 -0.005145 0.012911 0.011232 2.77646 5.75406 23.42991 -0.005466 0.003997 -0.013221 2.50529 3.16621 18.90084 -0.002196 0.003378 0.000228 6.38170 0.80376 23.42991 -0.005466 0.003997 -0.013221 6.11052 8.11651 18.90084 -0.002196 0.003378 0.000228 -0.08912 9.40168 23.87760 -0.012586 0.007983 0.005880 0.51083 7.98931 18.91783 -0.009212 -0.005891 -0.001583 3.51612 4.45138 23.87760 -0.012586 0.007983 0.005880 4.11606 3.03901 18.91783 -0.009212 -0.005891 -0.001583 ----------------------------------------------------------------------------------- total drift: -0.007904 0.002237 0.005165 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7718448713 eV energy without entropy= -504.7718448712 energy(sigma->0) = -504.77184487 d Force = 0.6345778E-03[ 0.484E-03, 0.785E-03] d Energy = 0.6813019E-03-0.467E-04 d Force =-0.2990770E+01[-0.299E+01,-0.299E+01] d Ewald =-0.2990770E+01 0.163E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000681 1 .order -0.000635 -0.000785 -0.000484 (g-gl).g = 0.262E-02 g.g = 0.292E-02 gl.gl = 0.249E-02 g(Force) = 0.292E-02 g(Stress)= 0.000E+00 ortho = 0.247E-04 gamma = 1.05177 trial = 0.26668 opt step = 0.43630 (harmonic = 0.69410) maximal distance =0.00174388 next E = -504.772011 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5147843E-04 (-0.5684437E-02) number of electron 320.0000007 magnetization augmentation part 24.2966173 magnetization free energy = -0.499463545595E+03 energy without entropy= -0.499463545595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1024832E-03 (-0.1134534E-03) number of electron 320.0000007 magnetization augmentation part 24.2966922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0376 1.0376 free energy = -0.499463648078E+03 energy without entropy= -0.499463648078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6692633E-05 (-0.2014791E-05) number of electron 320.0000007 magnetization augmentation part 24.2966922 magnetization free energy = -0.499463641385E+03 energy without entropy= -0.499463641385E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6408 2 -41.6408 3 -44.5927 4 -44.5927 5-100.0489 6 -96.0449 7-100.0489 8 -96.0449 9 -79.8174 10 -75.7059 11 -79.8174 12 -75.7059 13 -80.1513 14 -75.3177 15 -80.1513 16 -75.3177 17 -79.3777 18 -76.1875 19 -79.3777 20 -76.1875 21 -79.7314 22 -75.9452 23 -79.7314 24 -75.9452 25 -78.5474 26 -77.0995 27 -78.5474 28 -77.0995 29 -78.3550 30 -76.6961 31 -78.3550 32 -76.6961 33 -77.5404 34 -77.2703 35 -77.5404 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-0.005021 0.001485 -0.003238 4.62060 8.17557 21.57428 -0.005430 -0.010136 -0.012834 1.95893 6.11041 19.96716 -0.003673 -0.008197 -0.008972 1.86323 1.96747 21.68366 -0.005263 0.004125 0.009472 5.56417 1.16011 19.96716 -0.003673 -0.008197 -0.008972 5.46846 6.91777 21.68366 -0.005263 0.004125 0.009472 2.77614 5.75470 23.42953 -0.005651 0.004368 -0.013724 2.50523 3.16639 18.90086 -0.000199 0.003559 0.000830 6.38138 0.80440 23.42953 -0.005651 0.004368 -0.013724 6.11046 8.11669 18.90086 -0.000199 0.003559 0.000830 -0.08994 9.40219 23.87757 -0.012249 0.009402 0.004411 0.51071 7.98901 18.91795 -0.005330 -0.006891 -0.004438 3.51529 4.45190 23.87757 -0.012249 0.009402 0.004411 4.11595 3.03871 18.91795 -0.005330 -0.006891 -0.004438 ----------------------------------------------------------------------------------- total drift: -0.002854 0.002803 0.000978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7721215556 eV energy without entropy= -504.7721215555 energy(sigma->0) = -504.77212156 d Force = 0.2605244E-03[ 0.213E-03, 0.308E-03] d Energy = 0.2766843E-03-0.162E-04 d Force =-0.1901488E+01[-0.190E+01,-0.190E+01] d Ewald =-0.1901487E+01-0.380E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4407505E-03 (-0.2249710E-01) number of electron 320.0000008 magnetization augmentation part 24.2973236 magnetization free energy = -0.499463207328E+03 energy without entropy= -0.499463207328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3901373E-03 (-0.4358032E-03) number of electron 320.0000008 magnetization augmentation part 24.2974917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 1.0345 free energy = -0.499463597465E+03 energy without entropy= -0.499463597465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2474693E-04 (-0.7724110E-05) number of electron 320.0000008 magnetization augmentation part 24.2974013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 1.0541 1.8416 free energy = -0.499463572718E+03 energy without entropy= -0.499463572718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4368412E-05 (-0.5095805E-05) number of electron 320.0000008 magnetization augmentation part 24.2974013 magnetization free energy = -0.499463568350E+03 energy without entropy= -0.499463568349E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the 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----------------------------------------------------------------------------------- 6.96331 9.78219 15.13803 0.002514 0.018341 -0.011021 3.35807 4.83190 15.13803 0.002514 0.018341 -0.011021 6.96517 9.13746 21.23067 0.010680 0.027267 -0.000782 3.35994 4.18716 21.23067 0.010680 0.027267 -0.000782 3.26496 8.20295 19.01245 -0.002688 -0.004543 -0.011647 3.79586 1.49721 12.62585 0.014875 0.023975 -0.003757 6.87019 3.25266 19.01245 -0.002688 -0.004543 -0.011647 0.19062 6.44751 12.62585 0.014875 0.023975 -0.003757 0.90381 2.46475 18.78765 0.020174 0.008984 0.005165 6.29557 7.36879 12.28818 0.001048 0.008121 -0.002531 4.50905 7.41505 18.78765 0.020174 0.008984 0.005165 2.69033 2.41850 12.28818 0.001048 0.008121 -0.002531 3.34960 8.75210 20.48317 0.015860 0.010336 0.002799 3.89260 0.32770 11.78742 0.005107 -0.020718 -0.004079 6.95483 3.80180 20.48317 0.015860 0.010336 0.002799 0.28737 5.27799 11.78742 0.005107 -0.020718 -0.004079 3.12716 9.34762 18.14074 -0.007441 -0.001645 0.014616 3.54843 0.99637 14.10104 -0.001058 -0.008551 0.009865 6.73239 4.39732 18.14074 -0.007441 -0.001645 0.014616 -0.05680 5.94666 14.10104 -0.001058 -0.008551 0.009865 2.10368 7.28334 18.96037 -0.024083 -0.005629 0.003928 5.09093 2.27442 12.69536 -0.002373 0.005030 -0.004208 5.70891 2.33304 18.96037 -0.024083 -0.005629 0.003928 1.48569 7.22471 12.69536 -0.002373 0.005030 -0.004208 1.08812 0.58690 16.60149 0.050009 -0.050397 -0.001983 5.42624 8.78582 14.18672 -0.001839 -0.000912 0.003879 4.69335 5.53720 16.60149 0.050009 -0.050397 -0.001983 1.82101 3.83553 14.18672 -0.001839 -0.000912 0.003879 1.82313 5.19579 16.60310 0.019954 0.035663 0.023261 4.90126 4.56580 13.92668 0.007134 0.007359 0.006387 5.42837 0.24549 16.60310 0.019954 0.035663 0.023261 1.29602 9.51609 13.92668 0.007134 0.007359 0.006387 0.50626 7.70395 15.88776 -0.008203 -0.000532 -0.003643 6.72015 1.88115 14.60950 -0.009066 -0.006292 0.016285 4.11150 2.75366 15.88776 -0.008203 -0.000532 -0.003643 3.11492 6.83144 14.60950 -0.009066 -0.006292 0.016285 1.28727 0.58751 20.65259 -0.018104 0.033884 -0.020229 1.27582 7.88917 22.00618 -0.018813 -0.009069 -0.001111 4.89250 5.53781 20.65259 -0.018104 0.033884 -0.020229 4.88106 2.93888 22.00618 -0.018813 -0.009069 -0.001111 1.79097 5.50980 20.77693 -0.016880 -0.013660 0.019187 1.86347 2.91245 21.98533 -0.010860 0.012302 0.001589 5.39621 0.55951 20.77693 -0.016880 -0.013660 0.019187 5.46871 7.86275 21.98533 -0.010860 0.012302 0.001589 3.45506 5.11232 23.16468 0.003639 -0.011964 0.000218 3.32666 3.37827 19.40453 -0.025313 -0.002912 -0.000640 7.06030 0.16203 23.16468 0.003639 -0.011964 0.000218 6.93189 8.32856 19.40453 -0.025313 -0.002912 -0.000640 0.92786 1.34235 17.19321 -0.008521 0.027478 0.015296 5.75228 8.24739 13.35263 0.012070 -0.009302 -0.005614 4.53309 6.29264 17.19321 -0.008521 0.027478 0.015296 2.14705 3.29709 13.35263 0.012070 -0.009302 -0.005614 1.83293 0.08599 16.98830 -0.031748 0.025141 -0.017710 4.73592 9.42887 13.88373 0.006087 0.003812 0.001487 5.43816 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0.031021 1.24449 6.95404 21.66771 -0.000452 -0.003507 0.005840 4.73675 6.12491 19.84975 -0.008725 -0.004232 0.031021 4.84972 2.00375 21.66771 -0.000452 -0.003507 0.005840 2.11089 0.06086 20.45954 0.012993 -0.012159 -0.001095 2.11756 8.20993 21.57634 -0.000825 -0.000701 -0.014595 5.71612 5.01115 20.45954 0.012993 -0.012159 -0.001095 5.72279 3.25964 21.57634 -0.000825 -0.000701 -0.014595 0.98039 4.96730 20.55428 0.003183 0.007487 -0.001888 1.01450 3.22477 21.57473 -0.002647 -0.010010 -0.011638 4.58562 0.01700 20.55428 0.003183 0.007487 -0.001888 4.61974 8.17506 21.57473 -0.002647 -0.010010 -0.011638 1.95808 6.11008 19.96765 0.002474 0.001031 -0.025930 1.86302 1.96780 21.68314 -0.005351 -0.013984 0.005588 5.56331 1.15979 19.96765 0.002474 0.001031 -0.025930 5.46825 6.91810 21.68314 -0.005351 -0.013984 0.005588 2.77551 5.75598 23.42878 -0.006597 0.006128 -0.014764 2.50511 3.16675 18.90089 0.004188 0.004134 0.001931 6.38075 0.80568 23.42878 -0.006597 0.006128 -0.014764 6.11035 8.11704 18.90089 0.004188 0.004134 0.001931 -0.09160 9.40323 23.87750 -0.011951 0.013312 0.000289 0.51048 7.98842 18.91818 0.002971 -0.009060 -0.010513 3.51364 4.45293 23.87750 -0.011951 0.013312 0.000289 4.11571 3.03812 18.91818 0.002971 -0.009060 -0.010513 ----------------------------------------------------------------------------------- total drift: -0.009594 0.002816 0.007272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7723019827 eV energy without entropy= -504.7723019826 energy(sigma->0) = -504.77230198 d Force = 0.1449365E-03[-0.137E-03, 0.427E-03] d Energy = 0.1804271E-03-0.355E-04 d Force =-0.3801112E+01[-0.380E+01,-0.380E+01] d Ewald =-0.3801112E+01 0.550E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2006040E-03 (-0.1813796E-01) number of electron 320.0000009 magnetization augmentation part 24.2967870 magnetization free energy = -0.499463372114E+03 energy without entropy= -0.499463372114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3357689E-03 (-0.3703324E-03) number of electron 320.0000009 magnetization augmentation part 24.2973525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0061 1.0061 free energy = -0.499463707883E+03 energy without entropy= -0.499463707883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1986708E-04 (-0.6450092E-05) number of electron 320.0000009 magnetization augmentation part 24.2970380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 1.0475 1.8941 free energy = -0.499463688016E+03 energy without entropy= -0.499463688016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1928089E-05 (-0.4923810E-05) number of electron 320.0000009 magnetization augmentation part 24.2970380 magnetization free energy = -0.499463686088E+03 energy without entropy= -0.499463686088E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6409 2 -41.6409 3 -44.5988 4 -44.5988 5-100.0513 6 -96.0415 7-100.0513 8 -96.0415 9 -79.8198 10 -75.7023 11 -79.8198 12 -75.7023 13 -80.1529 14 -75.3169 15 -80.1529 16 -75.3169 17 -79.3826 18 -76.1801 19 -79.3826 20 -76.1801 21 -79.7322 22 -75.9380 23 -79.7322 24 -75.9380 25 -78.5496 26 -77.0957 27 -78.5496 28 -77.0957 29 -78.3573 30 -76.6919 31 -78.3573 32 -76.6919 33 -77.5438 34 -77.2684 35 -77.5438 36 -77.2684 37 -80.7397 38 -80.7283 39 -80.7397 40 -80.7283 41 -80.6818 42 -80.5600 43 -80.6818 44 -80.5600 45 -81.6400 46 -79.8777 47 -81.6400 48 -79.8777 49 -42.4798 50 -39.3835 51 -42.4798 52 -39.3835 53 -42.3321 54 -40.5589 55 -42.3321 56 -40.5589 57 -42.2594 58 -39.8392 59 -42.2594 60 -39.8392 61 -41.7585 62 -39.7979 63 -41.7585 64 -39.7979 65 -41.3766 66 -39.7440 67 -41.3766 68 -39.7440 69 -40.0190 70 -40.9968 71 -40.0190 72 -40.9968 73 -43.7430 74 -44.1629 75 -43.7430 76 -44.1629 77 -44.0898 78 -44.1231 79 -44.0898 80 -44.1231 81 -44.0036 82 -44.1016 83 -44.0036 84 -44.1016 85 -43.4308 86 -44.0203 87 -43.4308 88 -44.0203 89 -45.4961 90 -43.2634 91 -45.4961 92 -43.2634 93 -45.4611 94 -43.2184 95 -45.4611 96 -43.2184 E-fermi : -1.7189 XC(G=0): -4.2397 alpha+bet : -3.1374 Fermi energy: -1.7188723293 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4978 2.00000 2 -28.4798 2.00000 3 -26.3412 2.00000 4 -26.3320 2.00000 5 -25.7071 2.00000 6 -25.6099 2.00000 7 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78660.44348 79089.52796-85593.21554 -388.88345 381.54335 321.98520 Hartree 83448.44429 83796.93402-77829.56860 -206.19053 187.55239 188.25242 E(xc) -1470.84475 -1470.09602 -1473.87975 -0.83083 1.02174 0.87978 Local ************************159057.00273 562.96687 -530.66585 -484.10675 n-local -843.04772 -835.52750 -857.23982 -3.13030 0.59225 1.05467 augment 207.38383 208.62760 220.03287 2.05563 -2.48872 -1.60346 Kinetic 6071.86089 6076.43874 6266.74793 34.33992 -37.10862 -27.72069 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68629 -6.41386 -5.81009 0.07228 -0.14013 -0.00124 ------------------------------------------------------------------------------------- Total 3.50061 1.50824 -3.19162 0.39960 0.30641 -1.26008 in kB 3.02173 1.30191 -2.75501 0.34493 0.26449 -1.08770 external pressure = 0.52 kB Pullay stress = 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-.694E+01 0.540E+02 -.245E+03 0.763E+01 -.598E+02 0.252E+03 -.707E+00 0.583E+01 -.608E+01 0.507E-04 -.153E-03 -.246E-03 -.331E+02 0.221E+02 -.649E+01 0.394E+02 -.248E+02 0.260E+01 -.634E+01 0.268E+01 0.385E+01 0.811E-04 -.194E-03 0.275E-03 ----------------------------------------------------------------------------------------------- -.644E+00 0.280E+02 0.157E+03 -.711E-13 -.846E-12 -.123E-11 0.621E+00 -.280E+02 -.157E+03 0.154E-01 -.965E-02 0.466E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96406 9.78178 15.13863 0.001751 0.017554 -0.014561 3.35883 4.83148 15.13863 0.001751 0.017554 -0.014561 6.96490 9.13742 21.23069 0.010896 0.028062 -0.000258 3.35966 4.18713 21.23069 0.010896 0.028062 -0.000258 3.26449 8.20298 19.01201 0.002153 -0.005301 -0.001548 3.79652 1.49736 12.62572 0.005099 0.014515 0.002352 6.86972 3.25269 19.01201 0.002153 -0.005301 -0.001548 0.19128 6.44766 12.62572 0.005099 0.014515 0.002352 0.90330 2.46466 18.78765 0.025822 0.012612 0.003734 6.29622 7.36935 12.28845 0.008416 0.000726 -0.003776 4.50854 7.41495 18.78765 0.025822 0.012612 0.003734 2.69098 2.41905 12.28845 0.008416 0.000726 -0.003776 3.34842 8.75118 20.48375 0.015858 0.013281 -0.013657 3.89276 0.32753 11.78728 0.004392 -0.006926 0.002708 6.95366 3.80089 20.48375 0.015858 0.013281 -0.013657 0.28752 5.27783 11.78728 0.004392 -0.006926 0.002708 3.12719 9.34784 18.14044 -0.005428 -0.002542 0.022885 3.54889 0.99629 14.10134 0.000694 -0.005899 -0.002039 6.73242 4.39754 18.14044 -0.005428 -0.002542 0.022885 -0.05634 5.94659 14.10134 0.000694 -0.005899 -0.002039 2.10378 7.28301 18.95888 -0.036688 -0.008915 0.007575 5.09167 2.27418 12.69548 -0.002064 0.005921 -0.007684 5.70901 2.33272 18.95888 -0.036688 -0.008915 0.007575 1.48643 7.22448 12.69548 -0.002064 0.005921 -0.007684 1.08947 0.58655 16.60153 0.008871 -0.006370 -0.004672 5.42655 8.78599 14.18658 0.002591 -0.001585 0.012946 4.69470 5.53684 16.60153 0.008871 -0.006370 -0.004672 1.82131 3.83570 14.18658 0.002591 -0.001585 0.012946 1.82343 5.19495 16.60354 0.004118 0.005809 0.015124 4.90158 4.56597 13.92674 0.010857 0.004886 0.002951 5.42866 0.24465 16.60354 0.004118 0.005809 0.015124 1.29634 9.51626 13.92674 0.010857 0.004886 0.002951 0.50653 7.70364 15.88788 -0.004247 0.009969 0.006979 6.72026 1.88069 14.60953 0.001273 -0.004704 0.027804 4.11177 2.75335 15.88788 -0.004247 0.009969 0.006979 3.11503 6.83099 14.60953 0.001273 -0.004704 0.027804 1.28680 0.58860 20.65263 -0.008272 0.018746 -0.012221 1.27510 7.88876 22.00576 -0.015050 -0.000550 -0.002913 4.89203 5.53890 20.65263 -0.008272 0.018746 -0.012221 4.88033 2.93846 22.00576 -0.015050 -0.000550 -0.002913 1.79081 5.50985 20.77731 -0.021458 -0.013450 0.012568 1.86297 2.91240 21.98531 -0.008801 0.015386 0.002419 5.39604 0.55956 20.77731 -0.021458 -0.013450 0.012568 5.46820 7.86269 21.98531 -0.008801 0.015386 0.002419 3.45433 5.11296 23.16432 -0.003044 -0.003032 -0.000075 3.32650 3.37868 19.40429 -0.010891 -0.004229 0.001956 7.05957 0.16266 23.16432 -0.003044 -0.003032 -0.000075 6.93174 8.32898 19.40429 -0.010891 -0.004229 0.001956 0.92819 1.34242 17.19331 -0.002073 0.006011 0.000852 5.75292 8.24766 13.35268 0.011607 -0.010682 -0.008146 4.53343 6.29272 17.19331 -0.002073 0.006011 0.000852 2.14768 3.29737 13.35268 0.011607 -0.010682 -0.008146 1.83373 0.08632 16.98814 -0.002257 0.006378 -0.001195 4.73653 9.42930 13.88381 0.002171 0.006578 -0.001076 5.43896 5.03661 16.98814 -0.002257 0.006378 -0.001195 1.13129 4.47900 13.88381 0.002171 0.006578 -0.001076 1.09468 4.62839 16.28921 -0.005432 -0.008081 -0.006722 5.74548 5.10885 13.94107 -0.002330 0.006107 0.003928 4.69992 9.57869 16.28921 -0.005432 -0.008081 -0.006722 2.14025 0.15856 13.94107 -0.002330 0.006107 0.003928 1.44994 6.10809 16.51386 0.005892 -0.015472 0.003309 4.98577 3.81944 13.26286 -0.002690 -0.007696 -0.005936 5.05517 1.15779 16.51386 0.005892 -0.015472 0.003309 1.38053 8.76973 13.26286 -0.002690 -0.007696 -0.005936 1.37732 7.91830 15.47831 0.015324 -0.006915 0.002873 6.10610 1.99237 13.78147 0.002248 -0.010886 -0.004304 4.98255 2.96800 15.47831 0.015324 -0.006915 0.002873 2.50086 6.94267 13.78147 0.002248 -0.010886 -0.004304 0.14730 7.03003 15.17646 0.008456 -0.017200 0.000685 0.33851 2.36402 14.39645 0.009549 -0.001057 -0.001172 3.75253 2.07974 15.17646 0.008456 -0.017200 0.000685 3.94375 7.31431 14.39645 0.009549 -0.001057 -0.001172 1.13124 1.17557 19.84992 -0.011037 0.000354 0.023151 1.24330 6.95378 21.66722 0.001295 -0.005606 0.006177 4.73648 6.12586 19.84992 -0.011037 0.000354 0.023151 4.84853 2.00349 21.66722 0.001295 -0.005606 0.006177 2.11064 0.06188 20.45983 0.006093 -0.009776 -0.000297 2.11672 8.20967 21.57512 -0.005410 -0.004665 -0.011619 5.71587 5.01217 20.45983 0.006093 -0.009776 -0.000297 5.72195 3.25938 21.57512 -0.005410 -0.004665 -0.011619 0.98027 4.96720 20.55497 0.002483 0.006473 -0.001576 1.01372 3.22420 21.57498 -0.003461 -0.007593 -0.012099 4.58550 0.01691 20.55497 0.002483 0.006473 -0.001576 4.61895 8.17449 21.57498 -0.003461 -0.007593 -0.012099 1.95736 6.10980 19.96775 0.005026 0.000804 -0.026311 1.86277 1.96792 21.68275 -0.005187 -0.017529 0.005854 5.56259 1.15951 19.96775 0.005026 0.000804 -0.026311 5.46800 6.91821 21.68275 -0.005187 -0.017529 0.005854 2.77488 5.75718 23.42793 -0.000772 0.001424 -0.018250 2.50506 3.16711 18.90094 -0.003441 0.002042 -0.003660 6.38011 0.80688 23.42793 -0.000772 0.001424 -0.018250 6.11030 8.11741 18.90094 -0.003441 0.002042 -0.003660 -0.09320 9.40430 23.87745 -0.010905 0.008647 0.004826 0.51031 7.98778 18.91825 -0.001997 -0.005624 -0.007890 3.51204 4.45401 23.87745 -0.010905 0.008647 0.004826 4.11554 3.03749 18.91825 -0.001997 -0.005624 -0.007890 ----------------------------------------------------------------------------------- total drift: -0.008335 0.005094 -0.000012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7727516053 eV energy without entropy= -504.7727516052 energy(sigma->0) = -504.77275161 d Force = 0.3888459E-03[ 0.216E-03, 0.562E-03] d Energy = 0.4496226E-03-0.608E-04 d Force =-0.2974392E+01[-0.297E+01,-0.298E+01] d Ewald =-0.2974391E+01-0.308E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000450 1 .order -0.000389 -0.000562 -0.000216 (g-gl).g = 0.339E-02 g.g = 0.266E-02 gl.gl = 0.292E-02 g(Force) = 0.266E-02 g(Stress)= 0.000E+00 ortho =-0.404E-03 gamma = 1.16191 trial = 0.25642 opt step = 0.32485 (harmonic = 0.41614) maximal distance =0.00171065 next E = -504.772782 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5151449E-04 (-0.1303129E-02) number of electron 320.0000010 magnetization augmentation part 24.2968042 magnetization free energy = -0.499463636501E+03 energy without entropy= -0.499463636501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2495608E-04 (-0.2747622E-04) number of electron 320.0000010 magnetization augmentation part 24.2969784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0277 1.0277 free energy = -0.499463661457E+03 energy without entropy= -0.499463661457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1287666E-05 (-0.4936613E-06) number of electron 320.0000010 magnetization augmentation part 24.2969784 magnetization free energy = -0.499463660170E+03 energy without entropy= -0.499463660170E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6410 2 -41.6410 3 -44.5995 4 -44.5995 5-100.0517 6 -96.0405 7-100.0517 8 -96.0405 9 -79.8197 10 -75.7001 11 -79.8197 12 -75.7001 13 -80.1528 14 -75.3168 15 -80.1528 16 -75.3168 17 -79.3841 18 -76.1789 19 -79.3841 20 -76.1789 21 -79.7333 22 -75.9393 23 -79.7333 24 -75.9393 25 -78.5496 26 -77.0951 27 -78.5496 28 -77.0951 29 -78.3588 30 -76.6908 31 -78.3588 32 -76.6908 33 -77.5440 34 -77.2690 35 -77.5440 36 -77.2690 37 -80.7405 38 -80.7279 39 -80.7405 40 -80.7279 41 -80.6840 42 -80.5599 43 -80.6840 44 -80.5599 45 -81.6403 46 -79.8785 47 -81.6403 48 -79.8785 49 -42.4780 50 -39.3832 51 -42.4780 52 -39.3832 53 -42.3361 54 -40.5587 55 -42.3361 56 -40.5587 57 -42.2581 58 -39.8382 59 -42.2581 60 -39.8382 61 -41.7601 62 -39.7971 63 -41.7601 64 -39.7971 65 -41.3770 66 -39.7451 67 -41.3770 68 -39.7451 69 -40.0199 70 -40.9966 71 -40.0199 72 -40.9966 73 -43.7444 74 -44.1639 75 -43.7444 76 -44.1639 77 -44.0895 78 -44.1218 79 -44.0895 80 -44.1218 81 -44.0052 82 -44.1022 83 -44.0052 84 -44.1022 85 -43.4324 86 -44.0207 87 -43.4324 88 -44.0207 89 -45.4961 90 -43.2651 91 -45.4961 92 -43.2651 93 -45.4614 94 -43.2186 95 -45.4614 96 -43.2186 E-fermi : -1.7161 XC(G=0): -4.2400 alpha+bet : -3.1374 Fermi energy: -1.7161354614 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4980 2.00000 2 -28.4800 2.00000 3 -26.3415 2.00000 4 -26.3322 2.00000 5 -25.7077 2.00000 6 -25.6104 2.00000 7 -25.5106 2.00000 8 -25.4302 2.00000 9 -25.4030 2.00000 10 -25.1728 2.00000 11 -25.0530 2.00000 12 -25.0064 2.00000 13 -24.5972 2.00000 14 -24.5905 2.00000 15 -24.4509 2.00000 16 -24.4284 2.00000 17 -24.3603 2.00000 18 -24.3426 2.00000 19 -24.2983 2.00000 20 -24.2842 2.00000 21 -24.1174 2.00000 22 -24.0147 2.00000 23 -23.3046 2.00000 24 -23.2812 2.00000 25 -23.0953 2.00000 26 -23.0950 2.00000 27 -22.1684 2.00000 28 -22.1681 2.00000 29 -21.8293 2.00000 30 -21.8194 2.00000 31 -21.6345 2.00000 32 -21.5518 2.00000 33 -21.3402 2.00000 34 -21.2244 2.00000 35 -20.3862 2.00000 36 -20.3238 2.00000 37 -20.2957 2.00000 38 -20.2668 2.00000 39 -20.1165 2.00000 40 -20.0382 2.00000 41 -14.8136 2.00000 42 -14.4184 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-8.3374 2.00000 94 -8.2990 2.00000 95 -8.1907 2.00000 96 -8.1478 2.00000 97 -8.0769 2.00000 98 -8.0731 2.00000 99 -7.9474 2.00000 100 -7.9454 2.00000 101 -7.8915 2.00000 102 -7.8883 2.00000 103 -7.8664 2.00000 104 -7.8459 2.00000 105 -7.7977 2.00000 106 -7.7941 2.00000 107 -7.7306 2.00000 108 -7.7142 2.00000 109 -7.7016 2.00000 110 -7.5183 2.00000 111 -7.4855 2.00000 112 -7.4547 2.00000 113 -7.4456 2.00000 114 -7.3047 2.00000 115 -7.1438 2.00000 116 -6.9411 2.00000 117 -6.8243 2.00000 118 -6.7854 2.00000 119 -6.7754 2.00000 120 -6.7189 2.00000 121 -6.7038 2.00000 122 -6.6649 2.00000 123 -6.4862 2.00000 124 -6.4806 2.00000 125 -6.3301 2.00000 126 -6.3236 2.00000 127 -6.2125 2.00000 128 -6.2028 2.00000 129 -6.1542 2.00000 130 -6.0623 2.00000 131 -6.0109 2.00000 132 -5.9525 2.00000 133 -5.3763 2.00000 134 -5.2887 2.00000 135 -5.2837 2.00000 136 -5.1846 2.00000 137 -5.0124 2.00000 138 -4.9502 2.00000 139 -4.8329 2.00000 140 -4.7633 2.00000 141 -4.4860 2.00000 142 -4.4841 2.00000 143 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68660 -6.41443 -5.80988 0.07214 -0.13986 -0.00143 ------------------------------------------------------------------------------------- Total 3.49891 1.49382 -3.20611 0.38036 0.29583 -1.24160 in kB 3.02027 1.28947 -2.76752 0.32833 0.25536 -1.07175 external pressure = 0.51 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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-0.015653 3.35903 4.83137 15.13879 0.001373 0.017370 -0.015653 6.96482 9.13741 21.23070 0.010843 0.028366 -0.000031 3.35959 4.18712 21.23070 0.010843 0.028366 -0.000031 3.26436 8.20299 19.01189 0.003775 -0.005510 0.001361 3.79670 1.49740 12.62568 0.001998 0.012261 0.004104 6.86960 3.25270 19.01189 0.003775 -0.005510 0.001361 0.19146 6.44770 12.62568 0.001998 0.012261 0.004104 0.90316 2.46463 18.78765 0.026282 0.013504 0.003430 6.29639 7.36950 12.28852 0.011994 0.002186 -0.003264 4.50840 7.41493 18.78765 0.026282 0.013504 0.003430 2.69115 2.41920 12.28852 0.011994 0.002186 -0.003264 3.34811 8.75094 20.48390 0.014208 0.012817 -0.016605 3.89280 0.32749 11.78725 0.005217 -0.004946 0.003740 6.95335 3.80064 20.48390 0.014208 0.012817 -0.016605 0.28757 5.27778 11.78725 0.005217 -0.004946 0.003740 3.12720 9.34789 18.14036 -0.005269 -0.002651 0.024443 3.54901 0.99627 14.10142 0.002138 -0.005633 -0.003571 6.73243 4.39760 18.14036 -0.005269 -0.002651 0.024443 -0.05622 5.94657 14.10142 0.002138 -0.005633 -0.003571 2.10381 7.28292 18.95848 -0.039637 -0.010044 0.005771 5.09186 2.27412 12.69551 0.000391 0.004812 -0.007551 5.70904 2.33263 18.95848 -0.039637 -0.010044 0.005771 1.48663 7.22441 12.69551 0.000391 0.004812 -0.007551 1.08983 0.58645 16.60155 0.002035 0.002904 -0.005594 5.42663 8.78604 14.18655 0.004341 -0.001025 0.014975 4.69507 5.53675 16.60155 0.002035 0.002904 -0.005594 1.82139 3.83574 14.18655 0.004341 -0.001025 0.014975 1.82351 5.19472 16.60365 0.000325 -0.003785 0.014016 4.90166 4.56601 13.92676 0.012163 0.004925 0.002646 5.42874 0.24443 16.60365 0.000325 -0.003785 0.014016 1.29643 9.51631 13.92676 0.012163 0.004925 0.002646 0.50660 7.70356 15.88791 -0.002837 0.012114 0.009779 6.72029 1.88057 14.60954 0.003601 -0.005548 0.030195 4.11184 2.75327 15.88791 -0.002837 0.012114 0.009779 3.11506 6.83087 14.60954 0.003601 -0.005548 0.030195 1.28667 0.58889 20.65264 -0.007138 0.017602 -0.010591 1.27490 7.88865 22.00564 -0.016001 0.000560 -0.004032 4.89191 5.53919 20.65264 -0.007138 0.017602 -0.010591 4.88014 2.93836 22.00564 -0.016001 0.000560 -0.004032 1.79076 5.50986 20.77741 -0.023124 -0.013373 0.011501 1.86284 2.91238 21.98530 -0.009505 0.016159 0.002718 5.39600 0.55957 20.77741 -0.023124 -0.013373 0.011501 5.46807 7.86268 21.98530 -0.009505 0.016159 0.002718 3.45414 5.11313 23.16422 -0.006050 0.000521 -0.000873 3.32646 3.37880 19.40422 -0.007864 -0.003625 0.001881 7.05938 0.16284 23.16422 -0.006050 0.000521 -0.000873 6.93170 8.32909 19.40422 -0.007864 -0.003625 0.001881 0.92828 1.34244 17.19334 -0.000332 0.000751 -0.002647 5.75308 8.24774 13.35269 0.011652 -0.011186 -0.009106 4.53351 6.29274 17.19334 -0.000332 0.000751 -0.002647 2.14785 3.29744 13.35269 0.011652 -0.011186 -0.009106 1.83394 0.08641 16.98809 0.005234 0.001762 0.003049 4.73669 9.42941 13.88384 0.001030 0.007460 -0.001814 5.43917 5.03670 16.98809 0.005234 0.001762 0.003049 1.13146 4.47912 13.88384 0.001030 0.007460 -0.001814 1.09480 4.62816 16.28878 0.000228 -0.004095 -0.004357 5.74557 5.10894 13.94117 -0.002612 0.005928 0.003769 4.70003 9.57845 16.28878 0.000228 -0.004095 -0.004357 2.14034 0.15865 13.94117 -0.002612 0.005928 0.003769 1.44994 6.10775 16.51415 0.004927 -0.011860 0.002889 4.98598 3.81949 13.26287 -0.003059 -0.006755 -0.005208 5.05518 1.15745 16.51415 0.004927 -0.011860 0.002889 1.38074 8.76978 13.26287 -0.003059 -0.006755 -0.005208 1.37754 7.91807 15.47861 0.015001 -0.006993 0.002573 6.10623 1.99233 13.78157 0.000655 -0.011067 -0.006318 4.98278 2.96777 15.47861 0.015001 -0.006993 0.002573 2.50099 6.94263 13.78157 0.000655 -0.011067 -0.006318 0.14744 7.03007 15.17653 0.007322 -0.019464 -0.001595 0.33852 2.36401 14.39657 0.009170 -0.001432 -0.001262 3.75268 2.07978 15.17653 0.007322 -0.019464 -0.001595 3.94376 7.31430 14.39657 0.009170 -0.001432 -0.001262 1.13117 1.17583 19.84996 -0.011755 0.001516 0.021377 1.24298 6.95371 21.66709 0.001619 -0.005957 0.006326 4.73640 6.12612 19.84996 -0.011755 0.001516 0.021377 4.84821 2.00342 21.66709 0.001619 -0.005957 0.006326 2.11057 0.06215 20.45991 0.004364 -0.009221 -0.000075 2.11649 8.20960 21.57480 -0.006457 -0.005554 -0.010970 5.71581 5.01244 20.45991 0.004364 -0.009221 -0.000075 5.72173 3.25931 21.57480 -0.006457 -0.005554 -0.010970 0.98023 4.96718 20.55515 0.002273 0.006287 -0.001394 1.01351 3.22405 21.57505 -0.003850 -0.006903 -0.012264 4.58547 0.01689 20.55515 0.002273 0.006287 -0.001394 4.61874 8.17434 21.57505 -0.003850 -0.006903 -0.012264 1.95717 6.10973 19.96778 0.005575 0.000742 -0.026251 1.86270 1.96795 21.68265 -0.005304 -0.018468 0.005924 5.56240 1.15944 19.96778 0.005575 0.000742 -0.026251 5.46794 6.91824 21.68265 -0.005304 -0.018468 0.005924 2.77471 5.75750 23.42771 0.000746 0.000160 -0.019189 2.50505 3.16721 18.90096 -0.005508 0.001597 -0.005142 6.37994 0.80720 23.42771 0.000746 0.000160 -0.019189 6.11028 8.11750 18.90096 -0.005508 0.001597 -0.005142 -0.09363 9.40459 23.87743 -0.010731 0.007377 0.006159 0.51026 7.98761 18.91827 -0.003444 -0.004587 -0.007271 3.51161 4.45429 23.87743 -0.010731 0.007377 0.006159 4.11550 3.03732 18.91827 -0.003444 -0.004587 -0.007271 ----------------------------------------------------------------------------------- total drift: 0.001266 -0.001094 -0.001203 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7728140151 eV energy without entropy= -504.7728140150 energy(sigma->0) = -504.77281402 d Force = 0.5443662E-04[ 0.513E-04, 0.576E-04] d Energy = 0.6240982E-04-0.797E-05 d Force =-0.7934730E+00[-0.793E+00,-0.794E+00] d Ewald =-0.7934731E+00 0.268E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2125219E-03 (-0.5111665E-02) number of electron 320.0000011 magnetization augmentation part 24.2965313 magnetization free energy = -0.499463448935E+03 energy without entropy= -0.499463448935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.9087279E-04 (-0.1015956E-03) number of electron 320.0000011 magnetization augmentation part 24.2968453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 1.0151 free energy = -0.499463539808E+03 energy without entropy= -0.499463539808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4821377E-05 (-0.1751668E-05) number of electron 320.0000011 magnetization augmentation part 24.2968453 magnetization free energy = -0.499463534987E+03 energy without entropy= -0.499463534987E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6412 2 -41.6412 3 -44.6004 4 -44.6004 5-100.0522 6 -96.0401 7-100.0522 8 -96.0401 9 -79.8199 10 -75.6993 11 -79.8199 12 -75.6993 13 -80.1525 14 -75.3166 15 -80.1525 16 -75.3166 17 -79.3857 18 -76.1770 19 -79.3857 20 -76.1770 21 -79.7339 22 -75.9398 23 -79.7339 24 -75.9398 25 -78.5502 26 -77.0944 27 -78.5502 28 -77.0944 29 -78.3599 30 -76.6898 31 -78.3599 32 -76.6898 33 -77.5445 34 -77.2695 35 -77.5445 36 -77.2695 37 -80.7411 38 -80.7273 39 -80.7411 40 -80.7273 41 -80.6868 42 -80.5598 43 -80.6868 44 -80.5598 45 -81.6405 46 -79.8797 47 -81.6405 48 -79.8797 49 -42.4749 50 -39.3829 51 -42.4749 52 -39.3829 53 -42.3428 54 -40.5585 55 -42.3428 56 -40.5585 57 -42.2550 58 -39.8364 59 -42.2550 60 -39.8364 61 -41.7632 62 -39.7962 63 -41.7632 64 -39.7962 65 -41.3776 66 -39.7474 67 -41.3776 68 -39.7474 69 -40.0220 70 -40.9966 71 -40.0220 72 -40.9966 73 -43.7459 74 -44.1651 75 -43.7459 76 -44.1651 77 -44.0890 78 -44.1191 79 -44.0890 80 -44.1191 81 -44.0076 82 -44.1024 83 -44.0076 84 -44.1024 85 -43.4349 86 -44.0210 87 -43.4349 88 -44.0210 89 -45.4953 90 -43.2676 91 -45.4953 92 -43.2676 93 -45.4622 94 -43.2183 95 -45.4622 96 -43.2183 E-fermi : -1.7173 XC(G=0): -4.2402 alpha+bet : -3.1374 Fermi energy: -1.7173310592 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4980 2.00000 2 -28.4800 2.00000 3 -26.3417 2.00000 4 -26.3324 2.00000 5 -25.7084 2.00000 6 -25.6110 2.00000 7 -25.5115 2.00000 8 -25.4310 2.00000 9 -25.4033 2.00000 10 -25.1734 2.00000 11 -25.0537 2.00000 12 -25.0069 2.00000 13 -24.5979 2.00000 14 -24.5914 2.00000 15 -24.4488 2.00000 16 -24.4263 2.00000 17 -24.3608 2.00000 18 -24.3432 2.00000 19 -24.2997 2.00000 20 -24.2854 2.00000 21 -24.1166 2.00000 22 -24.0141 2.00000 23 -23.3058 2.00000 24 -23.2824 2.00000 25 -23.0958 2.00000 26 -23.0955 2.00000 27 -22.1695 2.00000 28 -22.1692 2.00000 29 -21.8302 2.00000 30 -21.8204 2.00000 31 -21.6342 2.00000 32 -21.5516 2.00000 33 -21.3390 2.00000 34 -21.2232 2.00000 35 -20.3848 2.00000 36 -20.3225 2.00000 37 -20.2957 2.00000 38 -20.2664 2.00000 39 -20.1137 2.00000 40 -20.0357 2.00000 41 -14.8136 2.00000 42 -14.4188 2.00000 43 -14.2023 2.00000 44 -14.1792 2.00000 45 -13.8374 2.00000 46 -13.7122 2.00000 47 -13.4456 2.00000 48 -13.1226 2.00000 49 -12.9453 2.00000 50 -12.8297 2.00000 51 -12.8248 2.00000 52 -12.7890 2.00000 53 -12.5893 2.00000 54 -12.5569 2.00000 55 -12.0454 2.00000 56 -11.8330 2.00000 57 -11.7448 2.00000 58 -11.6136 2.00000 59 -11.5572 2.00000 60 -11.3220 2.00000 61 -11.2920 2.00000 62 -11.2027 2.00000 63 -11.0063 2.00000 64 -10.8101 2.00000 65 -10.7982 2.00000 66 -10.7221 2.00000 67 -10.6882 2.00000 68 -10.6589 2.00000 69 -10.5782 2.00000 70 -10.4561 2.00000 71 -10.3891 2.00000 72 -10.2148 2.00000 73 -10.1538 2.00000 74 -10.0658 2.00000 75 -10.0273 2.00000 76 -10.0106 2.00000 77 -9.9834 2.00000 78 -9.7873 2.00000 79 -9.7568 2.00000 80 -9.7308 2.00000 81 -9.7290 2.00000 82 -9.6377 2.00000 83 -9.5905 2.00000 84 -9.5094 2.00000 85 -9.1818 2.00000 86 -8.8743 2.00000 87 -8.7295 2.00000 88 -8.6857 2.00000 89 -8.4867 2.00000 90 -8.4786 2.00000 91 -8.4718 2.00000 92 -8.3465 2.00000 93 -8.3375 2.00000 94 -8.2991 2.00000 95 -8.1914 2.00000 96 -8.1474 2.00000 97 -8.0772 2.00000 98 -8.0727 2.00000 99 -7.9482 2.00000 100 -7.9461 2.00000 101 -7.8921 2.00000 102 -7.8894 2.00000 103 -7.8668 2.00000 104 -7.8456 2.00000 105 -7.7987 2.00000 106 -7.7945 2.00000 107 -7.7311 2.00000 108 -7.7146 2.00000 109 -7.7025 2.00000 110 -7.5183 2.00000 111 -7.4862 2.00000 112 -7.4554 2.00000 113 -7.4460 2.00000 114 -7.3042 2.00000 115 -7.1435 2.00000 116 -6.9410 2.00000 117 -6.8242 2.00000 118 -6.7856 2.00000 119 -6.7751 2.00000 120 -6.7185 2.00000 121 -6.7046 2.00000 122 -6.6659 2.00000 123 -6.4856 2.00000 124 -6.4809 2.00000 125 -6.3302 2.00000 126 -6.3241 2.00000 127 -6.2130 2.00000 128 -6.2042 2.00000 129 -6.1555 2.00000 130 -6.0617 2.00000 131 -6.0116 2.00000 132 -5.9529 2.00000 133 -5.3767 2.00000 134 -5.2891 2.00000 135 -5.2846 2.00000 136 -5.1852 2.00000 137 -5.0130 2.00000 138 -4.9507 2.00000 139 -4.8329 2.00000 140 -4.7630 2.00000 141 -4.4853 2.00000 142 -4.4838 2.00000 143 -4.4275 2.00000 144 -4.2816 2.00000 145 -4.2746 2.00000 146 -4.1477 2.00000 147 -3.9350 2.00000 148 -3.9104 2.00000 149 -3.8277 2.00000 150 -3.8087 2.00000 151 -3.7120 2.00000 152 -3.6902 2.00000 153 -3.6035 2.00000 154 -3.4465 2.00000 155 -2.4643 2.00000 156 -2.3996 2.00000 157 -2.2586 2.00000 158 -2.1556 2.00000 159 -1.9600 2.00000 160 -1.9369 2.00000 161 -1.5011 0.00000 162 -0.2779 0.00000 163 0.0080 0.00000 164 0.3609 0.00000 165 1.0325 0.00000 166 1.2718 0.00000 167 1.5188 0.00000 168 1.8509 0.00000 169 1.9760 0.00000 170 1.9901 0.00000 171 2.0043 0.00000 172 2.2426 0.00000 173 2.4715 0.00000 174 2.5199 0.00000 175 2.7191 0.00000 176 2.7776 0.00000 177 2.8728 0.00000 178 2.9696 0.00000 179 2.9974 0.00000 180 3.0250 0.00000 181 3.0322 0.00000 182 3.1866 0.00000 183 3.2077 0.00000 184 3.2971 0.00000 185 3.3961 0.00000 186 3.5155 0.00000 187 3.5634 0.00000 188 3.7564 0.00000 189 3.7616 0.00000 190 3.8028 0.00000 191 3.8217 0.00000 192 3.9664 0.00000 193 4.1408 0.00000 194 4.1494 0.00000 195 4.1519 0.00000 196 4.2465 0.00000 197 4.3151 0.00000 198 4.4664 0.00000 199 4.5251 0.00000 200 4.6273 0.00000 201 4.7264 0.00000 202 4.9631 0.00000 203 4.9776 0.00000 204 5.0417 0.00000 205 5.1760 0.00000 206 5.2539 0.00000 207 5.2788 0.00000 208 5.3013 0.00000 209 5.3181 0.00000 210 5.3618 0.00000 211 5.4755 0.00000 212 5.5226 0.00000 213 5.5514 0.00000 214 5.5873 0.00000 215 5.6378 0.00000 216 5.6456 0.00000 217 5.7534 0.00000 218 5.7886 0.00000 219 5.8281 0.00000 220 5.8985 0.00000 221 5.9033 0.00000 222 5.9653 0.00000 223 5.9728 0.00000 224 6.0730 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4913 2.00000 2 -28.4823 2.00000 3 -26.3389 2.00000 4 -26.3343 2.00000 5 -25.6894 2.00000 6 -25.6427 2.00000 7 -25.4886 2.00000 8 -25.4500 2.00000 9 -25.3561 2.00000 10 -25.2420 2.00000 11 -25.0461 2.00000 12 -25.0240 2.00000 13 -24.6541 2.00000 14 -24.6421 2.00000 15 -24.4424 2.00000 16 -24.4311 2.00000 17 -24.4071 2.00000 18 -24.3934 2.00000 19 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68722 -6.41556 -5.80946 0.07186 -0.13931 -0.00180 ------------------------------------------------------------------------------------- Total 3.49912 1.46765 -3.23729 0.36040 0.27030 -1.20271 in kB 3.02044 1.26688 -2.79443 0.31110 0.23333 -1.03819 external pressure = 0.50 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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3.51076 4.45487 23.87740 -0.009927 0.004750 0.008569 4.11541 3.03698 18.91831 -0.006030 -0.002806 -0.005875 ----------------------------------------------------------------------------------- total drift: -0.003619 0.000356 -0.000337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7728651887 eV energy without entropy= -504.7728651887 energy(sigma->0) = -504.77286519 d Force = 0.5251061E-04[ 0.240E-05, 0.103E-03] d Energy = 0.5117363E-04 0.134E-05 d Force =-0.1586576E+01[-0.159E+01,-0.159E+01] d Ewald =-0.1586576E+01-0.114E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1656396E-03 (-0.8138081E-02) number of electron 320.0000012 magnetization augmentation part 24.2951759 magnetization free energy = -0.499463705448E+03 energy without entropy= -0.499463705448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1469184E-03 (-0.1680702E-03) number of electron 320.0000012 magnetization augmentation part 24.2955635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0507 1.0507 free energy = -0.499463852366E+03 energy without entropy= -0.499463852366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9332874E-05 (-0.3230776E-05) number of electron 320.0000012 magnetization augmentation part 24.2955635 magnetization free energy = -0.499463843033E+03 energy without entropy= -0.499463843033E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6407 2 -41.6407 3 -44.6006 4 -44.6006 5-100.0528 6 -96.0412 7-100.0528 8 -96.0412 9 -79.8204 10 -75.7020 11 -79.8204 12 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3.50967 4.45556 23.87749 -0.009733 0.006004 0.006780 4.11522 3.03657 18.91827 -0.008111 -0.000648 -0.003878 ----------------------------------------------------------------------------------- total drift: -0.007745 -0.003215 -0.000755 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7733480553 eV energy without entropy= -504.7733480553 energy(sigma->0) = -504.77334806 d Force = 0.4816124E-03[ 0.388E-03, 0.576E-03] d Energy = 0.4828666E-03-0.125E-05 d Force =-0.2580971E+01[-0.258E+01,-0.258E+01] d Ewald =-0.2580971E+01-0.516E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000483 1 .order -0.000482 -0.000576 -0.000388 (g-gl).g = 0.135E-02 g.g = 0.193E-02 gl.gl = 0.266E-02 g(Force) = 0.193E-02 g(Stress)= 0.000E+00 ortho = 0.175E-04 gamma = 0.50647 trial = 0.29748 opt step = 0.91079 (harmonic = 0.91079) maximal distance =0.00242940 next E = -504.773746 (d E = -0.00088) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5650171E-03 (-0.3460534E-01) number of electron 320.0000014 magnetization augmentation part 24.2923605 magnetization free energy = -0.499463287349E+03 energy without entropy= -0.499463287349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6270935E-03 (-0.7148638E-03) number of electron 320.0000014 magnetization augmentation part 24.2931649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 1.0602 free energy = -0.499463914443E+03 energy without entropy= -0.499463914443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4250123E-04 (-0.1389720E-04) number of electron 320.0000014 magnetization augmentation part 24.2928814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 1.0045 2.0405 free energy = -0.499463871941E+03 energy without entropy= -0.499463871941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4705573E-05 (-0.1054432E-04) number of electron 320.0000014 magnetization augmentation part 24.2927123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 2.2876 0.9465 0.9465 free energy = -0.499463867236E+03 energy without entropy= -0.499463867236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1106528E-06 (-0.1782131E-05) number of electron 320.0000014 magnetization augmentation part 24.2927123 magnetization free energy = -0.499463867346E+03 energy without entropy= -0.499463867346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6390 2 -41.6390 3 -44.5991 4 -44.5991 5-100.0537 6 -96.0461 7-100.0537 8 -96.0461 9 -79.8204 10 -75.7115 11 -79.8204 12 -75.7115 13 -80.1522 14 -75.3167 15 -80.1522 16 -75.3167 17 -79.3899 18 -76.1807 19 -79.3899 20 -76.1807 21 -79.7309 22 -75.9470 23 -79.7309 24 -75.9470 25 -78.5483 26 -77.0915 27 -78.5483 28 -77.0915 29 -78.3602 30 -76.6894 31 -78.3602 32 -76.6894 33 -77.5401 34 -77.2717 35 -77.5401 36 -77.2717 37 -80.7452 38 -80.7232 39 -80.7452 40 -80.7232 41 -80.6878 42 -80.5503 43 -80.6878 44 -80.5503 45 -81.6396 46 -79.8738 47 -81.6396 48 -79.8738 49 -42.4798 50 -39.3737 51 -42.4798 52 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0.277E+01 -.632E+01 0.270E+01 0.384E+01 0.104E-03 -.170E-03 -.213E-03 ----------------------------------------------------------------------------------------------- 0.171E-01 0.285E+02 0.157E+03 0.291E-12 -.352E-12 0.254E-11 0.838E-02 -.285E+02 -.157E+03 -.175E-01 0.249E-02 -.101E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96607 9.78143 15.13941 0.002501 0.007376 -0.012931 3.36084 4.83113 15.13941 0.002501 0.007376 -0.012931 6.96466 9.13860 21.23077 0.000457 0.018893 -0.002011 3.35943 4.18830 21.23077 0.000457 0.018893 -0.002011 3.26355 8.20282 19.01116 -0.021803 -0.050788 0.021526 3.79809 1.49806 12.62571 0.009891 -0.047670 -0.001522 6.86878 3.25252 19.01116 -0.021803 -0.050788 0.021526 0.19285 6.44836 12.62571 0.009891 -0.047670 -0.001522 0.90327 2.46510 18.78778 0.001991 0.019709 0.001455 6.29858 7.37072 12.28896 0.000117 0.010528 -0.006500 4.50850 7.41539 18.78778 0.001991 0.019709 0.001455 2.69335 2.42043 12.28896 0.000117 0.010528 -0.006500 3.34603 8.74945 20.48412 0.001380 0.009599 -0.028685 3.89338 0.32718 11.78724 0.001721 0.033237 0.023295 6.95126 3.79915 20.48412 0.001380 0.009599 -0.028685 0.28815 5.27748 11.78724 0.001721 0.033237 0.023295 3.12709 9.34825 18.14092 -0.009194 0.009604 0.013034 3.55021 0.99591 14.10167 0.008063 0.009255 -0.011866 6.73232 4.39796 18.14092 -0.009194 0.009604 0.013034 -0.05503 5.94620 14.10167 0.008063 0.009255 -0.011866 2.10200 7.28165 18.95536 0.012269 0.016747 0.018872 5.09359 2.27380 12.69537 0.009562 0.009717 -0.003786 5.70723 2.33135 18.95536 0.012269 0.016747 0.018872 1.48836 7.22410 12.69537 0.009562 0.009717 -0.003786 1.09216 0.58670 16.60133 0.011219 -0.009874 -0.006114 5.42762 8.78636 14.18710 -0.000525 -0.000673 -0.012049 4.69739 5.53699 16.60133 0.011219 -0.009874 -0.006114 1.82239 3.83607 14.18710 -0.000525 -0.000673 -0.012049 1.82384 5.19192 16.60510 -0.004781 -0.019819 0.007460 4.90304 4.56658 13.92696 -0.001274 -0.019529 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0.001356 0.005742 0.003393 5.75506 8.24786 13.35233 0.001564 0.002252 0.012532 4.53443 6.29246 17.19313 0.001356 0.005742 0.003393 2.14983 3.29756 13.35233 0.001564 0.002252 0.012532 1.83671 0.08682 16.98822 -0.010252 0.012324 -0.002171 4.73808 9.43081 13.88389 0.014707 -0.008345 0.003986 5.44195 5.03712 16.98822 -0.010252 0.012324 -0.002171 1.13284 4.48051 13.88389 0.014707 -0.008345 0.003986 1.09629 4.62627 16.28500 0.009697 -0.001269 -0.000373 5.74623 5.10995 13.94214 0.009681 0.007881 -0.000606 4.70153 9.57656 16.28500 0.009697 -0.001269 -0.000373 2.14100 0.15965 13.94214 0.009681 0.007881 -0.000606 1.45013 6.10454 16.51677 0.002778 0.003164 0.003734 4.98765 3.81968 13.26274 -0.001737 0.011685 0.010344 5.05537 1.15424 16.51677 0.002778 0.003164 0.003734 1.38242 8.76997 13.26274 -0.001737 0.011685 0.010344 1.38013 7.91576 15.48125 -0.008518 -0.010225 0.013284 6.10726 1.99151 13.78192 0.007538 -0.015992 0.013519 4.98537 2.96547 15.48125 -0.008518 -0.010225 0.013284 2.50203 6.94181 13.78192 0.007538 -0.015992 0.013519 0.14895 7.02935 15.17688 0.009003 -0.009530 0.007760 0.33896 2.36382 14.39756 -0.004613 -0.012000 0.007614 3.75419 2.07906 15.17688 0.009003 -0.009530 0.007760 3.94419 7.31412 14.39756 -0.004613 -0.012000 0.007614 1.12997 1.17823 19.85112 -0.014649 0.028835 -0.026090 1.24031 6.95280 21.66625 0.000633 -0.003538 0.007748 4.73520 6.12852 19.85112 -0.014649 0.028835 -0.026090 4.84554 2.00250 21.66625 0.000633 -0.003538 0.007748 2.11003 0.06417 20.46061 -0.025198 0.008978 -0.000271 2.11414 8.20867 21.57156 -0.022945 -0.013935 0.001404 5.71526 5.01447 20.46061 -0.025198 0.008978 -0.000271 5.71938 3.25837 21.57156 -0.022945 -0.013935 0.001404 0.98004 4.96722 20.55669 -0.034605 -0.020088 -0.011043 1.01148 3.22247 21.57510 -0.009404 0.004075 -0.014890 4.58527 0.01692 20.55669 -0.034605 -0.020088 -0.011043 4.61672 8.17277 21.57510 -0.009404 0.004075 -0.014890 1.95579 6.10912 19.96687 -0.001344 -0.020307 0.009216 1.86189 1.96732 21.68202 -0.004013 0.034723 0.024128 5.56103 1.15882 19.96687 -0.001344 -0.020307 0.009216 5.46713 6.91762 21.68202 -0.004013 0.034723 0.024128 2.77340 5.76019 23.42481 -0.016639 0.017755 -0.014254 2.50452 3.16808 18.90073 -0.005228 0.003357 -0.004475 6.37864 0.80989 23.42481 -0.016639 0.017755 -0.014254 6.10975 8.11837 18.90073 -0.005228 0.003357 -0.004475 -0.09779 9.40730 23.87768 -0.010422 0.009380 0.002264 0.50960 7.98601 18.91818 -0.012672 0.003579 0.000058 3.50744 4.45701 23.87768 -0.010422 0.009380 0.002264 4.11484 3.03571 18.91818 -0.012672 0.003579 0.000058 ----------------------------------------------------------------------------------- total drift: 0.007961 -0.000818 0.000072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7737302232 eV energy without entropy= -504.7737302231 energy(sigma->0) = -504.77373022 d Force = 0.3793149E-03[-0.405E-04, 0.799E-03] d Energy = 0.3821678E-03-0.285E-05 d Force =-0.5320472E+01[-0.532E+01,-0.532E+01] d Ewald =-0.5320471E+01-0.119E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1624999E-03 (-0.3387814E-02) number of electron 320.0000015 magnetization augmentation part 24.2925471 magnetization free energy = -0.499464029736E+03 energy without entropy= -0.499464029736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6303896E-04 (-0.7056810E-04) number of electron 320.0000015 magnetization augmentation part 24.2925701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 0.9761 free energy = -0.499464092775E+03 energy without entropy= -0.499464092775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3500660E-05 (-0.1302988E-05) number of electron 320.0000015 magnetization augmentation part 24.2925701 magnetization free energy = -0.499464089274E+03 energy without entropy= -0.499464089274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6389 2 -41.6389 3 -44.5989 4 -44.5989 5-100.0531 6 -96.0467 7-100.0531 8 -96.0467 9 -79.8212 10 -75.7108 11 -79.8212 12 -75.7108 13 -80.1516 14 -75.3193 15 -80.1516 16 -75.3193 17 -79.3870 18 -76.1822 19 -79.3870 20 -76.1822 21 -79.7323 22 -75.9469 23 -79.7323 24 -75.9469 25 -78.5478 26 -77.0910 27 -78.5478 28 -77.0910 29 -78.3608 30 -76.6893 31 -78.3608 32 -76.6893 33 -77.5395 34 -77.2732 35 -77.5395 36 -77.2732 37 -80.7452 38 -80.7223 39 -80.7452 40 -80.7223 41 -80.6887 42 -80.5488 43 -80.6887 44 -80.5488 45 -81.6394 46 -79.8729 47 -81.6394 48 -79.8729 49 -42.4795 50 -39.3721 51 -42.4795 52 -39.3721 53 -42.3288 54 -40.5490 55 -42.3288 56 -40.5490 57 -42.2567 58 -39.8409 59 -42.2567 60 -39.8409 61 -41.7678 62 -39.7940 63 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----------------------------------------------------------------------------------------------- 0.111E+00 0.286E+02 0.157E+03 0.568E-12 -.732E-12 0.302E-11 -.717E-01 -.286E+02 -.157E+03 -.408E-01 -.357E-01 -.839E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96639 9.78146 15.13942 0.002854 0.005137 -0.011714 3.36116 4.83117 15.13942 0.002854 0.005137 -0.011714 6.96466 9.13896 21.23077 -0.001354 0.015904 -0.002626 3.35943 4.18866 21.23077 -0.001354 0.015904 -0.002626 3.26332 8.20252 19.01116 -0.021974 -0.035032 0.014157 3.79836 1.49795 12.62572 0.008884 -0.029180 0.003747 6.86855 3.25222 19.01116 -0.021974 -0.035032 0.014157 0.19313 6.44825 12.62572 0.008884 -0.029180 0.003747 0.90336 2.46531 18.78782 -0.000636 0.014637 0.001792 6.29899 7.37098 12.28899 0.001058 0.006864 -0.005779 4.50860 7.41561 18.78782 -0.000636 0.014637 0.001792 2.69375 2.42068 12.28899 0.001058 0.006864 -0.005779 3.34571 8.74927 20.48396 0.000895 0.007115 -0.023982 3.89350 0.32730 11.78737 0.002432 0.022779 0.015110 6.95095 3.79898 20.48396 0.000895 0.007115 -0.023982 0.28826 5.27760 11.78737 0.002432 0.022779 0.015110 3.12701 9.34836 18.14114 -0.009441 0.002472 0.015359 3.55046 0.99588 14.10163 0.008106 0.009502 -0.009676 6.73225 4.39806 18.14114 -0.009441 0.002472 0.015359 -0.05478 5.94618 14.10163 0.008106 0.009502 -0.009676 2.10165 7.28149 18.95494 0.016082 0.014597 0.019440 5.09394 2.27381 12.69531 0.006879 0.005832 -0.001707 5.70688 2.33119 18.95494 0.016082 0.014597 0.019440 1.48870 7.22410 12.69531 0.006879 0.005832 -0.001707 1.09257 0.58675 16.60125 0.012803 -0.011048 -0.005568 5.42780 8.78641 14.18718 0.000435 -0.000790 -0.013898 4.69780 5.53704 16.60125 0.012803 -0.011048 -0.005568 1.82257 3.83612 14.18718 0.000435 -0.000790 -0.013898 1.82386 5.19130 16.60540 -0.002769 -0.016190 0.006874 4.90330 4.56658 13.92694 -0.000859 -0.015387 -0.009835 5.42909 0.24100 16.60540 -0.002769 -0.016190 0.006874 1.29806 9.51688 13.92694 -0.000859 -0.015387 -0.009835 0.50737 7.70370 15.88900 0.014045 0.000008 -0.015078 6.72109 1.87917 14.61158 0.002956 0.019014 -0.006167 4.11260 2.75341 15.88900 0.014045 0.000008 -0.015078 3.11586 6.82947 14.61158 0.002956 0.019014 -0.006167 1.28541 0.59220 20.65254 0.025630 -0.039605 0.033846 1.27221 7.88785 22.00415 0.004219 0.009382 -0.015301 4.89064 5.54250 20.65254 0.025630 -0.039605 0.033846 4.87744 2.93755 22.00415 0.004219 0.009382 -0.015301 1.78906 5.50950 20.77873 0.018892 0.043447 -0.031595 1.86101 2.91298 21.98536 -0.000677 -0.035747 -0.010599 5.39429 0.55921 20.77873 0.018892 0.043447 -0.031595 5.46625 7.86327 21.98536 -0.000677 -0.035747 -0.010599 3.45169 5.11508 23.16316 0.009063 -0.013503 -0.001218 3.32604 3.37966 19.40372 0.001238 -0.007081 -0.002082 7.05693 0.16478 23.16316 0.009063 -0.013503 -0.001218 6.93127 8.32995 19.40372 0.001238 -0.007081 -0.002082 0.92936 1.34212 17.19308 0.001678 0.005957 0.003618 5.75543 8.24786 13.35231 0.000749 0.003220 0.014310 4.53459 6.29242 17.19308 0.001678 0.005957 0.003618 2.15020 3.29757 13.35231 0.000749 0.003220 0.014310 1.83718 0.08694 16.98826 -0.011939 0.013098 -0.002486 4.73839 9.43102 13.88391 0.015502 -0.009963 0.004342 5.44241 5.03723 16.98826 -0.011939 0.013098 -0.002486 1.13315 4.48072 13.88391 0.015502 -0.009963 0.004342 1.09662 4.62595 16.28436 0.006676 -0.004234 -0.001254 5.74639 5.11017 13.94231 0.009046 0.005945 -0.001750 4.70186 9.57625 16.28436 0.006676 -0.004234 -0.001254 2.14115 0.15987 13.94231 0.009046 0.005945 -0.001750 1.45018 6.10400 16.51724 0.004243 0.001191 0.004505 4.98792 3.81976 13.26276 -0.000596 0.009892 0.008492 5.05542 1.15370 16.51724 0.004243 0.001191 0.004505 1.38269 8.77005 13.26276 -0.000596 0.009892 0.008492 1.38056 7.91530 15.48177 -0.007066 -0.009037 0.012378 6.10747 1.99127 13.78203 0.008448 -0.015652 0.016266 4.98579 2.96501 15.48177 -0.007066 -0.009037 0.012378 2.50224 6.94156 13.78203 0.008448 -0.015652 0.016266 0.14926 7.02913 15.17696 0.010084 -0.005689 0.010318 0.33903 2.36373 14.39776 -0.003483 -0.011477 0.008091 3.75450 2.07884 15.17696 0.010084 -0.005689 0.010318 3.94426 7.31402 14.39776 -0.003483 -0.011477 0.008091 1.12966 1.17879 19.85122 -0.011593 0.024128 -0.021326 1.23987 6.95261 21.66616 0.000501 -0.000943 0.008274 4.73490 6.12908 19.85122 -0.011593 0.024128 -0.021326 4.84510 2.00231 21.66616 0.000501 -0.000943 0.008274 2.10981 0.06454 20.46073 -0.020301 0.006138 -0.002967 2.11361 8.20842 21.57099 -0.019477 -0.012306 0.000990 5.71505 5.01484 20.46073 -0.020301 0.006138 -0.002967 5.71885 3.25812 21.57099 -0.019477 -0.012306 0.000990 0.97984 4.96714 20.55689 -0.031909 -0.018528 -0.010941 1.01109 3.22221 21.57500 -0.006272 0.004068 -0.013620 4.58507 0.01684 20.55689 -0.031909 -0.018528 -0.010941 4.61632 8.17251 21.57500 -0.006272 0.004068 -0.013620 1.95557 6.10891 19.96670 -0.001969 -0.020024 0.009671 1.86172 1.96735 21.68205 -0.003210 0.031012 0.023206 5.56080 1.15862 19.96670 -0.001969 -0.020024 0.009671 5.46696 6.91764 21.68205 -0.003210 0.031012 0.023206 2.77310 5.76073 23.42420 -0.013360 0.014957 -0.015271 2.50438 3.16824 18.90065 -0.002746 0.004314 -0.002870 6.37834 0.81043 23.42420 -0.013360 0.014957 -0.015271 6.10961 8.11854 18.90065 -0.002746 0.004314 -0.002870 -0.09858 9.40782 23.87776 -0.009774 0.006605 0.004809 0.50941 7.98575 18.91816 -0.011994 0.004201 -0.000285 3.50666 4.45752 23.87776 -0.009774 0.006605 0.004809 4.11465 3.03545 18.91816 -0.011994 0.004201 -0.000285 ----------------------------------------------------------------------------------- total drift: -0.001775 -0.006211 -0.000158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7740543458 eV energy without entropy= -504.7740543457 energy(sigma->0) = -504.77405435 d Force = 0.3242318E-03[ 0.297E-03, 0.352E-03] d Energy = 0.3241226E-03 0.109E-06 d Force =-0.2335710E+01[-0.234E+01,-0.234E+01] d Ewald =-0.2335710E+01-0.111E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000324 1 .order -0.000324 -0.000352 -0.000297 (g-gl).g = 0.369E-02 g.g = 0.349E-02 gl.gl = 0.193E-02 g(Force) = 0.349E-02 g(Stress)= 0.000E+00 ortho =-0.660E-04 gamma = 1.91530 trial = 0.10456 opt step = 0.41825 (harmonic = 0.67243) maximal distance =0.00224377 next E = -504.774861 (d E = -0.00113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1855744E-03 (-0.3028178E-01) number of electron 320.0000016 magnetization augmentation part 24.2918267 magnetization free energy = -0.499463907200E+03 energy without entropy= -0.499463907200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5264383E-03 (-0.6080367E-03) number of electron 320.0000016 magnetization augmentation part 24.2919015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9783 0.9783 free energy = -0.499464433639E+03 energy without entropy= -0.499464433639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2935057E-04 (-0.1318828E-04) number of electron 320.0000016 magnetization augmentation part 24.2919584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 1.0155 1.8114 free energy = -0.499464404288E+03 energy without entropy= -0.499464404288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5073278E-05 (-0.9692378E-05) number of electron 320.0000016 magnetization augmentation part 24.2919584 magnetization free energy = -0.499464399215E+03 energy without entropy= -0.499464399215E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6376 2 -41.6376 3 -44.5990 4 -44.5990 5-100.0526 6 -96.0484 7-100.0526 8 -96.0484 9 -79.8233 10 -75.7120 11 -79.8233 12 -75.7120 13 -80.1516 14 -75.3276 15 -80.1516 16 -75.3276 17 -79.3796 18 -76.1861 19 -79.3796 20 -76.1861 21 -79.7335 22 -75.9427 23 -79.7335 24 -75.9427 25 -78.5460 26 -77.0892 27 -78.5460 28 -77.0892 29 -78.3592 30 -76.6888 31 -78.3592 32 -76.6888 33 -77.5374 34 -77.2738 35 -77.5374 36 -77.2738 37 -80.7447 38 -80.7210 39 -80.7447 40 -80.7210 41 -80.6912 42 -80.5455 43 -80.6912 44 -80.5455 45 -81.6401 46 -79.8702 47 -81.6401 48 -79.8702 49 -42.4787 50 -39.3664 51 -42.4787 52 -39.3664 53 -42.3231 54 -40.5478 55 -42.3231 56 -40.5478 57 -42.2581 58 -39.8401 59 -42.2581 60 -39.8401 61 -41.7685 62 -39.7954 63 -41.7685 64 -39.7954 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----------------------------------------------------------------------------------------------- 0.298E+00 0.288E+02 0.157E+03 0.412E-12 -.693E-12 0.318E-11 -.331E+00 -.288E+02 -.157E+03 0.167E-01 -.369E-01 -.630E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96736 9.78157 15.13942 0.004422 -0.001739 -0.008249 3.36212 4.83127 15.13942 0.004422 -0.001739 -0.008249 6.96466 9.14004 21.23077 -0.007209 0.006723 -0.004978 3.35942 4.18974 21.23077 -0.007209 0.006723 -0.004978 3.26261 8.20163 19.01116 -0.023722 0.013759 -0.010787 3.79919 1.49761 12.62576 0.007827 0.030503 0.020677 6.86785 3.25133 19.01116 -0.023722 0.013759 -0.010787 0.19396 6.44791 12.62576 0.007827 0.030503 0.020677 0.90364 2.46595 18.78793 -0.011675 -0.001841 0.003255 6.30021 7.37174 12.28909 0.003959 -0.007543 -0.001700 4.50888 7.41625 18.78793 -0.011675 -0.001841 0.003255 2.69498 2.42145 12.28909 0.003959 -0.007543 -0.001700 3.34477 8.74876 20.48347 0.000951 0.000965 -0.007045 3.89385 0.32766 11.78777 0.003708 -0.012709 -0.012506 6.95001 3.79847 20.48347 0.000951 0.000965 -0.007045 0.28862 5.27796 11.78777 0.003708 -0.012709 -0.012506 3.12679 9.34867 18.14182 -0.010032 -0.021391 0.022463 3.55120 0.99580 14.10152 0.007290 0.009683 -0.002160 6.73203 4.39837 18.14182 -0.010032 -0.021391 0.022463 -0.05403 5.94610 14.10152 0.007290 0.009683 -0.002160 2.10060 7.28101 18.95369 0.035184 0.010518 0.026415 5.09496 2.27383 12.69512 -0.000632 -0.006548 0.003186 5.70584 2.33072 18.95369 0.035184 0.010518 0.026415 1.48972 7.22413 12.69512 -0.000632 -0.006548 0.003186 1.09380 0.58689 16.60100 0.013220 -0.012479 -0.002495 5.42835 8.78656 14.18741 0.000214 -0.001485 -0.022419 4.69903 5.53718 16.60100 0.013220 -0.012479 -0.002495 1.82311 3.83626 14.18741 0.000214 -0.001485 -0.022419 1.82390 5.18945 16.60631 0.007510 0.008045 0.005305 4.90407 4.56660 13.92686 -0.002782 -0.003063 -0.002563 5.42914 0.23915 16.60631 0.007510 0.008045 0.005305 1.29884 9.51690 13.92686 -0.002782 -0.003063 -0.002563 0.50791 7.70392 15.88939 0.003385 -0.016843 -0.024018 6.72157 1.87877 14.61264 -0.009994 0.022226 -0.022616 4.11315 2.75363 15.88939 0.003385 -0.016843 -0.024018 3.11633 6.82907 14.61264 -0.009994 0.022226 -0.022616 1.28527 0.59310 20.65296 0.003602 -0.021999 0.021906 1.27104 7.88769 22.00327 0.001154 0.001084 -0.011210 4.89051 5.54339 20.65296 0.003602 -0.021999 0.021906 4.87628 2.93740 22.00327 0.001154 0.001084 -0.011210 1.78845 5.50987 20.77896 0.011899 0.034732 -0.036966 1.86020 2.91280 21.98527 -0.005143 -0.016345 -0.011013 5.39369 0.55957 20.77896 0.011899 0.034732 -0.036966 5.46543 7.86309 21.98527 -0.005143 -0.016345 -0.011013 3.45074 5.11570 23.16270 0.001331 0.001182 -0.002314 3.32590 3.37991 19.40349 -0.007505 -0.006348 -0.001467 7.05598 0.16540 23.16270 0.001331 0.001182 -0.002314 6.93114 8.33020 19.40349 -0.007505 -0.006348 -0.001467 0.92986 1.34200 17.19296 0.002817 0.005679 0.003183 5.75654 8.24788 13.35225 -0.002138 0.006717 0.020235 4.53510 6.29229 17.19296 0.002817 0.005679 0.003183 2.15130 3.29758 13.35225 -0.002138 0.006717 0.020235 1.83857 0.08728 16.98838 -0.016794 0.015269 -0.003608 4.73931 9.43166 13.88397 0.018390 -0.015427 0.005663 5.44381 5.03757 16.98838 -0.016794 0.015269 -0.003608 1.13407 4.48137 13.88397 0.018390 -0.015427 0.005663 1.09760 4.62500 16.28243 -0.005103 -0.015102 -0.005211 5.74685 5.11083 13.94282 0.006481 -0.000129 -0.004861 4.70284 9.57529 16.28243 -0.005103 -0.015102 -0.005211 2.14161 0.16054 13.94282 0.006481 -0.000129 -0.004861 1.45034 6.10239 16.51865 0.008090 -0.005332 0.006691 4.98872 3.82000 13.26283 0.002444 0.004302 0.003125 5.05558 1.15209 16.51865 0.008090 -0.005332 0.006691 1.38349 8.77029 13.26283 0.002444 0.004302 0.003125 1.38185 7.91393 15.48332 -0.002420 -0.005748 0.009729 6.10810 1.99053 13.78234 0.010730 -0.014559 0.023776 4.98708 2.96363 15.48332 -0.002420 -0.005748 0.009729 2.50286 6.94083 13.78234 0.010730 -0.014559 0.023776 0.15020 7.02846 15.17722 0.013685 0.006432 0.018633 0.33924 2.36344 14.39837 0.001148 -0.009009 0.008896 3.75544 2.07817 15.17722 0.013685 0.006432 0.018633 3.94447 7.31374 14.39837 0.001148 -0.009009 0.008896 1.12875 1.18047 19.85152 -0.002579 0.010730 -0.007879 1.23854 6.95204 21.66590 -0.000328 0.006183 0.009683 4.73398 6.13077 19.85152 -0.002579 0.010730 -0.007879 4.84377 2.00175 21.66590 -0.000328 0.006183 0.009683 2.10916 0.06565 20.46108 -0.005925 -0.002168 -0.011285 2.11201 8.20768 21.56930 -0.010123 -0.007894 -0.000345 5.71440 5.01595 20.46108 -0.005925 -0.002168 -0.011285 5.71725 3.25739 21.56930 -0.010123 -0.007894 -0.000345 0.97922 4.96689 20.55750 -0.024214 -0.013841 -0.010797 1.00989 3.22144 21.57471 0.003103 0.003919 -0.009464 4.58446 0.01659 20.55750 -0.024214 -0.013841 -0.010797 4.61512 8.17173 21.57471 0.003103 0.003919 -0.009464 1.95489 6.10829 19.96620 -0.004303 -0.019355 0.010996 1.86122 1.96742 21.68213 -0.000911 0.020078 0.020517 5.56013 1.15800 19.96620 -0.004303 -0.019355 0.010996 5.46645 6.91771 21.68213 -0.000911 0.020078 0.020517 2.77221 5.76235 23.42236 -0.004447 0.007465 -0.018516 2.50397 3.16874 18.90041 0.004471 0.007345 0.001815 6.37745 0.81205 23.42236 -0.004447 0.007465 -0.018516 6.10920 8.11903 18.90041 0.004471 0.007345 0.001815 -0.10092 9.40937 23.87798 -0.008877 -0.000616 0.011639 0.50885 7.98497 18.91807 -0.010160 0.005974 -0.001313 3.50431 4.45908 23.87798 -0.008877 -0.000616 0.011639 4.11408 3.03467 18.91807 -0.010160 0.005974 -0.001313 ----------------------------------------------------------------------------------- total drift: -0.016328 -0.014237 -0.005505 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7746681966 eV energy without entropy= -504.7746681965 energy(sigma->0) = -504.77466820 d Force = 0.5601500E-03[ 0.230E-03, 0.891E-03] d Energy = 0.6138508E-03-0.537E-04 d Force =-0.7003415E+01[-0.700E+01,-0.701E+01] d Ewald =-0.7003414E+01-0.132E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8703557E-04 (-0.3699329E-02) number of electron 320.0000017 magnetization augmentation part 24.2916586 magnetization free energy = -0.499464317252E+03 energy without entropy= -0.499464317252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6849189E-04 (-0.7919696E-04) number of electron 320.0000017 magnetization augmentation part 24.2916645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 0.9744 free energy = -0.499464385744E+03 energy without entropy= -0.499464385744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4205009E-05 (-0.1779735E-05) number of electron 320.0000017 magnetization augmentation part 24.2916645 magnetization free energy = -0.499464381539E+03 energy without entropy= -0.499464381539E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6372 2 -41.6372 3 -44.5990 4 -44.5990 5-100.0520 6 -96.0493 7-100.0520 8 -96.0493 9 -79.8243 10 -75.7096 11 -79.8243 12 -75.7096 13 -80.1502 14 -75.3294 15 -80.1502 16 -75.3294 17 -79.3756 18 -76.1875 19 -79.3756 20 -76.1875 21 -79.7367 22 -75.9445 23 -79.7367 24 -75.9445 25 -78.5448 26 -77.0884 27 -78.5448 28 -77.0884 29 -78.3604 30 -76.6878 31 -78.3604 32 -76.6878 33 -77.5361 34 -77.2758 35 -77.5361 36 -77.2758 37 -80.7454 38 -80.7201 39 -80.7454 40 -80.7201 41 -80.6924 42 -80.5433 43 -80.6924 44 -80.5433 45 -81.6403 46 -79.8689 47 -81.6403 48 -79.8689 49 -42.4779 50 -39.3644 51 -42.4779 52 -39.3644 53 -42.3216 54 -40.5472 55 -42.3216 56 -40.5472 57 -42.2595 58 -39.8399 59 -42.2595 60 -39.8399 61 -41.7673 62 -39.7962 63 -41.7673 64 -39.7962 65 -41.3685 66 -39.7361 67 -41.3685 68 -39.7361 69 -40.0026 70 -40.9976 71 -40.0026 72 -40.9976 73 -43.7488 74 -44.1550 75 -43.7488 76 -44.1550 77 -44.0944 78 -44.1089 79 -44.0944 80 -44.1089 81 -44.0233 82 -44.0882 83 -44.0233 84 -44.0882 85 -43.4235 86 -43.9973 87 -43.4235 88 -43.9973 89 -45.4954 90 -43.2543 91 -45.4954 92 -43.2543 93 -45.4643 94 -43.2065 95 -45.4643 96 -43.2065 E-fermi : -1.7200 XC(G=0): -4.2282 alpha+bet : -3.1374 Fermi energy: -1.7200250605 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4883 2.00000 2 -28.4702 2.00000 3 -26.3432 2.00000 4 -26.3340 2.00000 5 -25.7040 2.00000 6 -25.6081 2.00000 7 -25.5113 2.00000 8 -25.4285 2.00000 9 -25.3929 2.00000 10 -25.1667 2.00000 11 -25.0456 2.00000 12 -24.9981 2.00000 13 -24.5886 2.00000 14 -24.5811 2.00000 15 -24.4583 2.00000 16 -24.4360 2.00000 17 -24.3596 2.00000 18 -24.3400 2.00000 19 -24.2864 2.00000 20 -24.2743 2.00000 21 -24.1118 2.00000 22 -24.0109 2.00000 23 -23.2983 2.00000 24 -23.2746 2.00000 25 -23.0980 2.00000 26 -23.0973 2.00000 27 -22.1561 2.00000 28 -22.1554 2.00000 29 -21.8272 2.00000 30 -21.8178 2.00000 31 -21.6229 2.00000 32 -21.5384 2.00000 33 -21.3374 2.00000 34 -21.2218 2.00000 35 -20.3995 2.00000 36 -20.3376 2.00000 37 -20.2984 2.00000 38 -20.2695 2.00000 39 -20.1243 2.00000 40 -20.0439 2.00000 41 -14.8127 2.00000 42 -14.4194 2.00000 43 -14.2023 2.00000 44 -14.1793 2.00000 45 -13.8364 2.00000 46 -13.7089 2.00000 47 -13.4452 2.00000 48 -13.1130 2.00000 49 -12.9401 2.00000 50 -12.8192 2.00000 51 -12.8124 2.00000 52 -12.7931 2.00000 53 -12.5762 2.00000 54 -12.5444 2.00000 55 -12.0420 2.00000 56 -11.8269 2.00000 57 -11.7447 2.00000 58 -11.6086 2.00000 59 -11.5568 2.00000 60 -11.3202 2.00000 61 -11.2923 2.00000 62 -11.1989 2.00000 63 -11.0084 2.00000 64 -10.8096 2.00000 65 -10.7976 2.00000 66 -10.7184 2.00000 67 -10.6879 2.00000 68 -10.6571 2.00000 69 -10.5728 2.00000 70 -10.4521 2.00000 71 -10.3860 2.00000 72 -10.2142 2.00000 73 -10.1505 2.00000 74 -10.0567 2.00000 75 -10.0261 2.00000 76 -10.0087 2.00000 77 -9.9713 2.00000 78 -9.7822 2.00000 79 -9.7562 2.00000 80 -9.7255 2.00000 81 -9.7232 2.00000 82 -9.6276 2.00000 83 -9.5880 2.00000 84 -9.5085 2.00000 85 -9.1760 2.00000 86 -8.8699 2.00000 87 -8.7283 2.00000 88 -8.6803 2.00000 89 -8.4843 2.00000 90 -8.4735 2.00000 91 -8.4666 2.00000 92 -8.3445 2.00000 93 -8.3335 2.00000 94 -8.2958 2.00000 95 -8.1895 2.00000 96 -8.1508 2.00000 97 -8.0794 2.00000 98 -8.0723 2.00000 99 -7.9446 2.00000 100 -7.9439 2.00000 101 -7.8861 2.00000 102 -7.8847 2.00000 103 -7.8665 2.00000 104 -7.8476 2.00000 105 -7.7982 2.00000 106 -7.7931 2.00000 107 -7.7295 2.00000 108 -7.7134 2.00000 109 -7.6969 2.00000 110 -7.5069 2.00000 111 -7.4829 2.00000 112 -7.4553 2.00000 113 -7.4367 2.00000 114 -7.3054 2.00000 115 -7.1447 2.00000 116 -6.9408 2.00000 117 -6.8216 2.00000 118 -6.7908 2.00000 119 -6.7770 2.00000 120 -6.7153 2.00000 121 -6.6954 2.00000 122 -6.6577 2.00000 123 -6.4887 2.00000 124 -6.4837 2.00000 125 -6.3318 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-1473.77352 -0.83732 1.03280 0.88130 Local ************************159108.07160 562.48761 -530.45699 -486.27127 n-local -842.90453 -835.31025 -857.09381 -3.15326 0.64547 1.07536 augment 207.36300 208.59326 219.99210 2.07751 -2.51684 -1.62274 Kinetic 6071.59748 6075.88836 6266.13309 34.70193 -37.63883 -27.98755 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68960 -6.42338 -5.80776 0.07195 -0.13684 -0.00221 ------------------------------------------------------------------------------------- Total 3.03046 1.13659 -3.41266 0.28617 0.29332 -1.22555 in kB 2.61590 0.98110 -2.94581 0.24702 0.25319 -1.05790 external pressure = 0.22 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 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----------------------------------------------------------------------------------------------- 0.421E+00 0.289E+02 0.158E+03 0.583E-12 0.227E-12 -.329E-11 -.383E+00 -.288E+02 -.157E+03 -.392E-01 -.408E-01 -.616E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96769 9.78161 15.13943 0.004570 -0.004226 -0.007025 3.36246 4.83131 15.13943 0.004570 -0.004226 -0.007025 6.96466 9.14041 21.23078 -0.009281 0.003458 -0.005791 3.35942 4.19012 21.23078 -0.009281 0.003458 -0.005791 3.26237 8.20132 19.01117 -0.023432 0.031813 -0.018960 3.79948 1.49750 12.62577 0.006045 0.050083 0.026172 6.86761 3.25102 19.01117 -0.023432 0.031813 -0.018960 0.19425 6.44779 12.62577 0.006045 0.050083 0.026172 0.90374 2.46617 18.78796 -0.014210 -0.006097 0.003788 6.30063 7.37201 12.28913 0.009392 -0.008832 -0.000685 4.50897 7.41647 18.78796 -0.014210 -0.006097 0.003788 2.69540 2.42172 12.28913 0.009392 -0.008832 -0.000685 3.34445 8.74858 20.48330 -0.001684 -0.002908 -0.003773 3.89398 0.32779 11.78791 0.005361 -0.021584 -0.018988 6.94968 3.79829 20.48330 -0.001684 -0.002908 -0.003773 0.28874 5.27808 11.78791 0.005361 -0.021584 -0.018988 3.12671 9.34877 18.14205 -0.011087 -0.028243 0.025640 3.55146 0.99578 14.10148 0.009288 0.009682 -0.000642 6.73195 4.39848 18.14205 -0.011087 -0.028243 0.025640 -0.05377 5.94607 14.10148 0.009288 0.009682 -0.000642 2.10024 7.28085 18.95326 0.036417 0.007142 0.024714 5.09532 2.27384 12.69506 0.001166 -0.009885 0.004256 5.70547 2.33055 18.95326 0.036417 0.007142 0.024714 1.49008 7.22413 12.69506 0.001166 -0.009885 0.004256 1.09422 0.58693 16.60092 0.017005 -0.013204 -0.002981 5.42853 8.78661 14.18749 0.002241 -0.001109 -0.024007 4.69946 5.53723 16.60092 0.017005 -0.013204 -0.002981 1.82330 3.83632 14.18749 0.002241 -0.001109 -0.024007 1.82392 5.18880 16.60663 0.009380 0.008145 0.006998 4.90434 4.56661 13.92683 -0.001067 0.000473 -0.000169 5.42915 0.23851 16.60663 0.009380 0.008145 0.006998 1.29910 9.51690 13.92683 -0.001067 0.000473 -0.000169 0.50810 7.70400 15.88953 0.001692 -0.021120 -0.025400 6.72173 1.87864 14.61301 -0.011677 0.021799 -0.023938 4.11333 2.75370 15.88953 0.001692 -0.021120 -0.025400 3.11649 6.82893 14.61301 -0.011677 0.021799 -0.023938 1.28523 0.59341 20.65310 -0.004225 -0.013418 0.019097 1.27064 7.88764 22.00297 -0.003204 -0.002508 -0.012462 4.89046 5.54370 20.65310 -0.004225 -0.013418 0.019097 4.87587 2.93734 22.00297 -0.003204 -0.002508 -0.012462 1.78824 5.50999 20.77904 0.007694 0.032944 -0.038299 1.85991 2.91274 21.98524 -0.009424 -0.010939 -0.011218 5.39348 0.55970 20.77904 0.007694 0.032944 -0.038299 5.46515 7.86303 21.98524 -0.009424 -0.010939 -0.011218 3.45041 5.11591 23.16253 -0.004122 0.007951 -0.003983 3.32586 3.38000 19.40341 -0.010832 -0.005544 -0.002037 7.05565 0.16562 23.16253 -0.004122 0.007951 -0.003983 6.93109 8.33029 19.40341 -0.010832 -0.005544 -0.002037 0.93004 1.34195 17.19292 0.003121 0.005842 0.003306 5.75692 8.24788 13.35223 -0.002996 0.007592 0.022031 4.53528 6.29225 17.19292 0.003121 0.005842 0.003306 2.15169 3.29759 13.35223 -0.002996 0.007592 0.022031 1.83906 0.08740 16.98841 -0.018592 0.015954 -0.003996 4.73963 9.43188 13.88400 0.019116 -0.017283 0.006068 5.44429 5.03769 16.98841 -0.018592 0.015954 -0.003996 1.13439 4.48159 13.88400 0.019116 -0.017283 0.006068 1.09794 4.62466 16.28176 -0.008204 -0.018423 -0.005932 5.74701 5.11106 13.94300 0.005483 -0.002456 -0.006101 4.70318 9.57496 16.28176 -0.008204 -0.018423 -0.005932 2.14177 0.16077 13.94300 0.005483 -0.002456 -0.006101 1.45040 6.10182 16.51913 0.009251 -0.007498 0.007524 4.98900 3.82008 13.26286 0.003517 0.002460 0.001231 5.05563 1.15153 16.51913 0.009251 -0.007498 0.007524 1.38377 8.77037 13.26286 0.003517 0.002460 0.001231 1.38229 7.91345 15.48386 -0.001136 -0.004555 0.008840 6.10831 1.99028 13.78245 0.011379 -0.014304 0.026508 4.98753 2.96315 15.48386 -0.001136 -0.004555 0.008840 2.50308 6.94057 13.78245 0.011379 -0.014304 0.026508 0.15053 7.02823 15.17730 0.014594 0.010346 0.021281 0.33931 2.36334 14.39858 0.002123 -0.008703 0.009556 3.75576 2.07794 15.17730 0.014594 0.010346 0.021281 3.94455 7.31364 14.39858 0.002123 -0.008703 0.009556 1.12843 1.18105 19.85163 0.000374 0.005921 -0.003068 1.23807 6.95185 21.66580 -0.000912 0.008813 0.010114 4.73366 6.13135 19.85163 0.000374 0.005921 -0.003068 4.84331 2.00155 21.66580 -0.000912 0.008813 0.010114 2.10893 0.06604 20.46120 -0.001135 -0.005152 -0.014192 2.11146 8.20742 21.56872 -0.006856 -0.006350 -0.001012 5.71417 5.01633 20.46120 -0.001135 -0.005152 -0.014192 5.71669 3.25713 21.56872 -0.006856 -0.006350 -0.001012 0.97901 4.96680 20.55771 -0.021828 -0.012391 -0.010843 1.00947 3.22117 21.57461 0.005796 0.003724 -0.008278 4.58425 0.01651 20.55771 -0.021828 -0.012391 -0.010843 4.61471 8.17146 21.57461 0.005796 0.003724 -0.008278 1.95466 6.10808 19.96602 -0.005421 -0.019332 0.011526 1.86104 1.96744 21.68216 -0.000461 0.016045 0.019426 5.55989 1.15778 19.96602 -0.005421 -0.019332 0.011526 5.46628 6.91774 21.68216 -0.000461 0.016045 0.019426 2.77190 5.76291 23.42173 -0.001399 0.004552 -0.019760 2.50382 3.16891 18.90033 0.006692 0.008216 0.003268 6.37714 0.81262 23.42173 -0.001399 0.004552 -0.019760 6.10906 8.11920 18.90033 0.006692 0.008216 0.003268 -0.10173 9.40991 23.87805 -0.008732 -0.003411 0.014088 0.50865 7.98470 18.91804 -0.009779 0.006523 -0.001893 3.50350 4.45962 23.87805 -0.008732 -0.003411 0.014088 4.11389 3.03440 18.91804 -0.009779 0.006523 -0.001893 ----------------------------------------------------------------------------------- total drift: -0.001816 -0.006999 0.000027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7747551417 eV energy without entropy= -504.7747551416 energy(sigma->0) = -504.77475514 d Force = 0.6973885E-04[ 0.597E-04, 0.797E-04] d Energy = 0.8694509E-04-0.172E-04 d Force =-0.2431131E+01[-0.243E+01,-0.243E+01] d Ewald =-0.2431131E+01 0.479E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4658602E-03 (-0.1457433E-01) number of electron 320.0000018 magnetization augmentation part 24.2911500 magnetization free energy = -0.499463919884E+03 energy without entropy= -0.499463919884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2499310E-03 (-0.2907285E-03) number of electron 320.0000018 magnetization augmentation part 24.2911950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 0.9859 free energy = -0.499464169815E+03 energy without entropy= -0.499464169815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1333166E-04 (-0.6511382E-05) number of electron 320.0000018 magnetization augmentation part 24.2912422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 1.0139 1.8301 free energy = -0.499464156483E+03 energy without entropy= -0.499464156483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1915614E-05 (-0.4788478E-05) number of electron 320.0000018 magnetization augmentation part 24.2912422 magnetization free energy = -0.499464154568E+03 energy without entropy= -0.499464154568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6360 2 -41.6360 3 -44.5991 4 -44.5991 5-100.0515 6 -96.0504 7-100.0515 8 -96.0504 9 -79.8255 10 -75.7104 11 -79.8255 12 -75.7104 13 -80.1502 14 -75.3352 15 -80.1502 16 -75.3352 17 -79.3703 18 -76.1901 19 -79.3703 20 -76.1901 21 -79.7373 22 -75.9416 23 -79.7373 24 -75.9416 25 -78.5432 26 -77.0872 27 -78.5432 28 -77.0872 29 -78.3590 30 -76.6873 31 -78.3590 32 -76.6873 33 -77.5344 34 -77.2758 35 -77.5344 36 -77.2758 37 -80.7449 38 -80.7193 39 -80.7449 40 -80.7193 41 -80.6942 42 -80.5409 43 -80.6942 44 -80.5409 45 -81.6409 46 -79.8669 47 -81.6409 48 -79.8669 49 -42.4769 50 -39.3603 51 -42.4769 52 -39.3603 53 -42.3171 54 -40.5463 55 -42.3171 56 -40.5463 57 -42.2599 58 -39.8392 59 -42.2599 60 -39.8392 61 -41.7678 62 -39.7970 63 -41.7678 64 -39.7970 65 -41.3677 66 -39.7340 67 -41.3677 68 -39.7340 69 -39.9990 70 -40.9991 71 -39.9990 72 -40.9991 73 -43.7438 74 -44.1527 75 -43.7438 76 -44.1527 77 -44.0988 78 -44.1095 79 -44.0988 80 -44.1095 81 -44.0231 82 -44.0840 83 -44.0231 84 -44.0840 85 -43.4256 86 -43.9967 87 -43.4256 88 -43.9967 89 -45.4931 90 -43.2509 91 -45.4931 92 -43.2509 93 -45.4669 94 -43.2052 95 -45.4669 96 -43.2052 E-fermi : -1.7261 XC(G=0): -4.2274 alpha+bet : -3.1374 Fermi energy: -1.7260989894 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4867 2.00000 2 -28.4686 2.00000 3 -26.3436 2.00000 4 -26.3344 2.00000 5 -25.7035 2.00000 6 -25.6082 2.00000 7 -25.5111 2.00000 8 -25.4283 2.00000 9 -25.3917 2.00000 10 -25.1659 2.00000 11 -25.0443 2.00000 12 -24.9970 2.00000 13 -24.5863 2.00000 14 -24.5782 2.00000 15 -24.4604 2.00000 16 -24.4382 2.00000 17 -24.3608 2.00000 18 -24.3399 2.00000 19 -24.2830 2.00000 20 -24.2712 2.00000 21 -24.1104 2.00000 22 -24.0110 2.00000 23 -23.2961 2.00000 24 -23.2724 2.00000 25 -23.0975 2.00000 26 -23.0967 2.00000 27 -22.1539 2.00000 28 -22.1531 2.00000 29 -21.8268 2.00000 30 -21.8175 2.00000 31 -21.6209 2.00000 32 -21.5361 2.00000 33 -21.3367 2.00000 34 -21.2214 2.00000 35 -20.4035 2.00000 36 -20.3436 2.00000 37 -20.2956 2.00000 38 -20.2670 2.00000 39 -20.1287 2.00000 40 -20.0461 2.00000 41 -14.8122 2.00000 42 -14.4191 2.00000 43 -14.2023 2.00000 44 -14.1793 2.00000 45 -13.8366 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2.00000 147 -3.9435 2.00000 148 -3.9154 2.00000 149 -3.8335 2.00000 150 -3.8194 2.00000 151 -3.7205 2.00000 152 -3.7013 2.00000 153 -3.6047 2.00000 154 -3.4468 2.00000 155 -2.4743 2.00000 156 -2.4079 2.00000 157 -2.2733 2.00000 158 -2.1687 2.00000 159 -1.9716 2.00000 160 -1.9488 2.00000 161 -1.4956 0.00000 162 -0.2741 0.00000 163 0.0101 0.00000 164 0.3690 0.00000 165 1.0373 0.00000 166 1.2742 0.00000 167 1.5270 0.00000 168 1.8561 0.00000 169 1.9781 0.00000 170 1.9931 0.00000 171 2.0112 0.00000 172 2.2524 0.00000 173 2.4679 0.00000 174 2.5207 0.00000 175 2.7155 0.00000 176 2.7953 0.00000 177 2.8853 0.00000 178 2.9643 0.00000 179 3.0073 0.00000 180 3.0263 0.00000 181 3.0324 0.00000 182 3.1880 0.00000 183 3.2143 0.00000 184 3.3028 0.00000 185 3.3986 0.00000 186 3.5150 0.00000 187 3.5658 0.00000 188 3.7710 0.00000 189 3.7727 0.00000 190 3.8104 0.00000 191 3.8216 0.00000 192 3.9671 0.00000 193 4.1451 0.00000 194 4.1527 0.00000 195 4.1530 0.00000 196 4.2366 0.00000 197 4.3184 0.00000 198 4.4789 0.00000 199 4.5423 0.00000 200 4.6342 0.00000 201 4.7315 0.00000 202 4.9858 0.00000 203 4.9863 0.00000 204 5.0497 0.00000 205 5.1793 0.00000 206 5.2566 0.00000 207 5.2882 0.00000 208 5.3114 0.00000 209 5.3368 0.00000 210 5.3733 0.00000 211 5.4869 0.00000 212 5.5251 0.00000 213 5.5646 0.00000 214 5.5881 0.00000 215 5.6554 0.00000 216 5.6559 0.00000 217 5.7604 0.00000 218 5.7939 0.00000 219 5.8289 0.00000 220 5.8964 0.00000 221 5.9017 0.00000 222 5.9717 0.00000 223 5.9892 0.00000 224 6.0763 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4800 2.00000 2 -28.4709 2.00000 3 -26.3409 2.00000 4 -26.3363 2.00000 5 -25.6849 2.00000 6 -25.6394 2.00000 7 -25.4870 2.00000 8 -25.4473 2.00000 9 -25.3460 2.00000 10 -25.2337 2.00000 11 -25.0368 2.00000 12 -25.0141 2.00000 13 -24.6467 2.00000 14 -24.6337 2.00000 15 -24.4540 2.00000 16 -24.4429 2.00000 17 -24.3929 2.00000 18 -24.3797 2.00000 19 -24.1789 2.00000 20 -24.1488 2.00000 21 -24.0889 2.00000 22 -24.0143 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-.649E+01 0.538E+02 -.246E+03 0.714E+01 -.596E+02 0.252E+03 -.658E+00 0.582E+01 -.612E+01 0.180E-03 -.761E-04 -.342E-04 -.329E+02 0.224E+02 -.669E+01 0.392E+02 -.251E+02 0.282E+01 -.632E+01 0.272E+01 0.384E+01 0.682E-03 -.475E-03 0.200E-03 -.649E+01 0.538E+02 -.246E+03 0.714E+01 -.596E+02 0.252E+03 -.658E+00 0.582E+01 -.612E+01 0.180E-03 -.761E-04 -.342E-04 -.329E+02 0.224E+02 -.669E+01 0.392E+02 -.251E+02 0.282E+01 -.632E+01 0.272E+01 0.384E+01 0.682E-03 -.475E-03 0.200E-03 ----------------------------------------------------------------------------------------------- 0.540E+00 0.290E+02 0.158E+03 0.782E-13 0.853E-13 0.105E-12 -.563E+00 -.290E+02 -.157E+03 0.127E-01 -.261E-01 -.455E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96836 9.78168 15.13943 0.005747 -0.009033 -0.004504 3.36313 4.83138 15.13943 0.005747 -0.009033 -0.004504 6.96466 9.14116 21.23078 -0.013339 -0.002976 -0.007532 3.35942 4.19087 21.23078 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----------------------------------------------------------------------------------- total drift: -0.010783 -0.010355 -0.003499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7747359768 eV energy without entropy= -504.7747359768 energy(sigma->0) = -504.77473598 d Force =-0.4242188E-04[-0.204E-03, 0.119E-03] d Energy =-0.1916482E-04-0.233E-04 d Force =-0.4860245E+01[-0.486E+01,-0.486E+01] d Ewald =-0.4860245E+01 0.277E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7805161E-04 (-0.5827062E-02) number of electron 320.0000017 magnetization augmentation part 24.2915701 magnetization free energy = -0.499464234535E+03 energy without entropy= -0.499464234535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1023027E-03 (-0.1160958E-03) number of electron 320.0000017 magnetization augmentation part 24.2915578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.499464336838E+03 energy without entropy= -0.499464336838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6298156E-05 (-0.2257251E-05) number of electron 320.0000017 magnetization augmentation part 24.2915578 magnetization free energy = -0.499464330540E+03 energy without entropy= -0.499464330540E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6362 2 -41.6362 3 -44.5988 4 -44.5988 5-100.0511 6 -96.0504 7-100.0511 8 -96.0504 9 -79.8239 10 -75.7105 11 -79.8239 12 -75.7105 13 -80.1497 14 -75.3323 15 -80.1497 16 -75.3323 17 -79.3728 18 -76.1887 19 -79.3728 20 -76.1887 21 -79.7364 22 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----------------------------------------------------------------------------------- total drift: 0.009677 0.005729 0.002156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7747810371 eV energy without entropy= -504.7747810371 energy(sigma->0) = -504.77478104 d Force = 0.6144705E-04[-0.603E-05, 0.129E-03] d Energy = 0.4506023E-04 0.164E-04 d Force = 0.3066635E+01[ 0.307E+01, 0.307E+01] d Ewald = 0.3066636E+01-0.766E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8433801E-04 (-0.1049085E-01) number of electron 320.0000018 magnetization augmentation part 24.2927152 magnetization free energy = -0.499464421176E+03 energy without entropy= -0.499464421176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2107435E-03 (-0.2371970E-03) number of electron 320.0000018 magnetization augmentation part 24.2924876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1768 1.1768 free energy = -0.499464631919E+03 energy without entropy= -0.499464631919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1724981E-04 (-0.5527532E-05) number of electron 320.0000018 magnetization augmentation part 24.2926233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 1.0230 1.8336 free energy = -0.499464614669E+03 energy without entropy= -0.499464614669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2140318E-05 (-0.2459167E-05) number of electron 320.0000018 magnetization augmentation part 24.2926233 magnetization free energy = -0.499464612529E+03 energy without entropy= -0.499464612529E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6387 2 -41.6387 3 -44.5998 4 -44.5998 5-100.0506 6 -96.0490 7-100.0506 8 -96.0490 9 -79.8220 10 -75.7119 11 -79.8220 12 -75.7119 13 -80.1484 14 -75.3246 15 -80.1484 16 -75.3246 17 -79.3764 18 -76.1899 19 -79.3764 20 -76.1899 21 -79.7372 22 -75.9442 23 -79.7372 24 -75.9442 25 -78.5456 26 -77.0903 27 -78.5456 28 -77.0903 29 -78.3619 30 -76.6888 31 -78.3619 32 -76.6888 33 -77.5372 34 -77.2800 35 -77.5372 36 -77.2800 37 -80.7441 38 -80.7194 39 -80.7441 40 -80.7194 41 -80.6955 42 -80.5412 43 -80.6955 44 -80.5412 45 -81.6410 46 -79.8679 47 -81.6410 48 -79.8679 49 -42.4759 50 -39.3663 51 -42.4759 52 -39.3663 53 -42.3245 54 -40.5514 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-.147E-03 -.498E-03 ----------------------------------------------------------------------------------------------- 0.433E+00 0.293E+02 0.158E+03 0.114E-12 -.160E-12 -.390E-11 -.442E+00 -.293E+02 -.158E+03 0.337E-02 0.446E-02 0.318E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96853 9.78163 15.13938 0.005100 -0.008957 -0.004178 3.36330 4.83134 15.13938 0.005100 -0.008957 -0.004178 6.96455 9.14130 21.23072 -0.013344 -0.003663 -0.007405 3.35931 4.19101 21.23072 -0.013344 -0.003663 -0.007405 3.26156 8.20105 19.01090 -0.001539 0.021126 -0.003669 3.80024 1.49789 12.62612 0.010024 0.021470 0.000571 6.86680 3.25075 19.01090 -0.001539 0.021126 -0.003669 0.19500 6.44818 12.62612 0.010024 0.021470 0.000571 0.90380 2.46659 18.78810 -0.026385 -0.010761 0.003307 6.30176 7.37252 12.28921 0.002487 -0.005371 0.001700 4.50903 7.41689 18.78810 -0.026385 -0.010761 0.003307 2.69652 2.42222 12.28921 0.002487 -0.005371 0.001700 3.34365 8.74811 20.48291 -0.001628 -0.002107 0.008151 3.89433 0.32777 11.78797 0.004002 -0.002583 -0.005813 6.94888 3.79782 20.48291 -0.001628 -0.002107 0.008151 0.28909 5.27807 11.78797 0.004002 -0.002583 -0.005813 3.12641 9.34868 18.14289 -0.015874 -0.006820 0.000497 3.55218 0.99581 14.10138 0.007407 0.010521 0.007726 6.73165 4.39839 18.14289 -0.015874 -0.006820 0.000497 -0.05306 5.94610 14.10138 0.007407 0.010521 0.007726 2.09980 7.28052 18.95249 0.036259 0.003101 0.023172 5.09616 2.27372 12.69495 0.005666 -0.007306 0.008217 5.70503 2.33022 18.95249 0.036259 0.003101 0.023172 1.49093 7.22401 12.69495 0.005666 -0.007306 0.008217 1.09539 0.58693 16.60069 0.000623 0.002585 -0.003256 5.42900 8.78672 14.18741 0.009923 -0.005199 -0.014449 4.70063 5.53722 16.60069 0.000623 0.002585 -0.003256 1.82376 3.83642 14.18741 0.009923 -0.005199 -0.014449 1.82409 5.18745 16.60746 0.005258 0.003568 -0.000070 4.90496 4.56666 13.92678 -0.001420 0.008648 0.004289 5.42932 0.23716 16.60746 0.005258 0.003568 -0.000070 1.29973 9.51696 13.92678 -0.001420 0.008648 0.004289 0.50852 7.70391 15.88958 -0.004345 -0.021653 -0.016602 6.72196 1.87853 14.61361 -0.013524 0.016515 -0.018255 4.11376 2.75362 15.88958 -0.004345 -0.021653 -0.016602 3.11673 6.82882 14.61361 -0.013524 0.016515 -0.018255 1.28502 0.59405 20.65360 -0.016981 0.001565 0.001179 1.26965 7.88747 22.00213 -0.008012 -0.002612 -0.005137 4.89025 5.54434 20.65360 -0.016981 0.001565 0.001179 4.87489 2.93717 22.00213 -0.008012 -0.002612 -0.005137 1.78780 5.51060 20.77884 -0.012613 0.002491 -0.026396 1.85914 2.91253 21.98506 -0.007624 0.014357 -0.005467 5.39304 0.56030 20.77884 -0.012613 0.002491 -0.026396 5.46438 7.86283 21.98506 -0.007624 0.014357 -0.005467 3.44958 5.11651 23.16212 -0.005760 0.007042 0.001118 3.32562 3.38015 19.40321 -0.008300 -0.002805 0.003034 7.05481 0.16622 23.16212 -0.005760 0.007042 0.001118 6.93085 8.33045 19.40321 -0.008300 -0.002805 0.003034 0.93049 1.34191 17.19284 0.005061 -0.000645 -0.001520 5.75779 8.24798 13.35241 -0.004541 0.007536 0.018431 4.53573 6.29220 17.19284 0.005061 -0.000645 -0.001520 2.15256 3.29768 13.35241 -0.004541 0.007536 0.018431 1.84001 0.08784 16.98847 -0.008459 0.008259 0.001231 4.74058 9.43222 13.88412 0.011347 -0.012824 -0.000160 5.44524 5.03814 16.98847 -0.008459 0.008259 0.001231 1.13534 4.48193 13.88412 0.011347 -0.012824 -0.000160 1.09863 4.62366 16.28011 -0.001233 -0.013905 -0.002213 5.74743 5.11157 13.94335 0.003761 -0.007015 -0.008965 4.70387 9.57396 16.28011 -0.001233 -0.013905 -0.002213 2.14219 0.16127 13.94335 0.003761 -0.007015 -0.008965 1.45062 6.10040 16.52037 0.008425 -0.004488 0.008124 4.98970 3.82029 13.26291 0.006246 -0.000592 -0.002304 5.05586 1.15011 16.52037 0.008425 -0.004488 0.008124 1.38447 8.77058 13.26291 0.006246 -0.000592 -0.002304 1.38335 7.91228 15.48522 0.004844 -0.002124 0.004619 6.10894 1.98953 13.78300 0.007618 -0.010096 0.020726 4.98859 2.96198 15.48522 0.004844 -0.002124 0.004619 2.50371 6.93983 13.78300 0.007618 -0.010096 0.020726 0.15145 7.02782 15.17775 0.012431 0.010445 0.017740 0.33952 2.36302 14.39918 0.006837 -0.004868 0.007502 3.75669 2.07752 15.17775 0.012431 0.010445 0.017740 3.94475 7.31332 14.39918 0.006837 -0.004868 0.007502 1.12770 1.18246 19.85188 0.006236 -0.006227 0.012342 1.23697 6.95148 21.66568 -0.002174 0.007762 0.008169 4.73294 6.13276 19.85188 0.006236 -0.006227 0.012342 4.84220 2.00119 21.66568 -0.002174 0.007762 0.008169 2.10842 0.06688 20.46133 0.006046 -0.010063 -0.017564 2.11009 8.20676 21.56731 0.002625 -0.001962 -0.003710 5.71366 5.01717 20.46133 0.006046 -0.010063 -0.017564 5.71533 3.25647 21.56731 0.002625 -0.001962 -0.003710 0.97831 4.96649 20.55810 -0.006014 -0.001771 -0.008516 1.00857 3.22056 21.57431 0.008031 0.004046 -0.007615 4.58355 0.01619 20.55810 -0.006014 -0.001771 -0.008516 4.61380 8.17086 21.57431 0.008031 0.004046 -0.007615 1.95404 6.10738 19.96572 -0.004180 -0.008453 -0.002290 1.86063 1.96763 21.68241 0.000816 -0.002618 0.013699 5.55928 1.15709 19.96572 -0.004180 -0.008453 -0.002290 5.46586 6.91793 21.68241 0.000816 -0.002618 0.013699 2.77118 5.76427 23.42002 0.001385 0.002382 -0.020225 2.50357 3.16940 18.90018 0.002953 0.007833 0.001706 6.37641 0.81398 23.42002 0.001385 0.002382 -0.020225 6.10880 8.11970 18.90018 0.002953 0.007833 0.001706 -0.10375 9.41114 23.87838 -0.009312 -0.001146 0.011051 0.50809 7.98413 18.91795 -0.008147 0.007382 -0.002520 3.50148 4.46084 23.87838 -0.009312 -0.001146 0.011051 4.11333 3.03383 18.91795 -0.008147 0.007382 -0.002520 ----------------------------------------------------------------------------------- total drift: -0.005016 -0.000213 0.003426 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7753047186 eV energy without entropy= -504.7753047186 energy(sigma->0) = -504.77530472 d Force = 0.5142059E-03[ 0.332E-03, 0.696E-03] d Energy = 0.5236816E-03-0.948E-05 d Force =-0.5200464E+01[-0.520E+01,-0.520E+01] d Ewald =-0.5200466E+01 0.163E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000524 1 .order -0.000514 -0.000696 -0.000332 (g-gl).g = 0.301E-02 g.g = 0.336E-02 gl.gl = 0.349E-02 g(Force) = 0.336E-02 g(Stress)= 0.000E+00 ortho = 0.438E-04 gamma = 0.86343 trial = 0.20517 opt step = 0.39238 (harmonic = 0.39238) maximal distance =0.00186724 next E = -504.775447 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1852933E-03 (-0.8663359E-02) number of electron 320.0000018 magnetization augmentation part 24.2937358 magnetization free energy = -0.499464429376E+03 energy without entropy= -0.499464429376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1686071E-03 (-0.1924143E-03) number of electron 320.0000018 magnetization augmentation part 24.2935273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 1.1941 free energy = -0.499464597983E+03 energy without entropy= -0.499464597983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1295131E-04 (-0.4881536E-05) number of electron 320.0000018 magnetization augmentation part 24.2936558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 1.0140 1.8507 free energy = -0.499464585032E+03 energy without entropy= -0.499464585032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1492728E-05 (-0.2032993E-05) number of electron 320.0000018 magnetization augmentation part 24.2936558 magnetization free energy = -0.499464583539E+03 energy without entropy= -0.499464583539E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6416 2 -41.6416 3 -44.6009 4 -44.6009 5-100.0507 6 -96.0481 7-100.0507 8 -96.0481 9 -79.8202 10 -75.7128 11 -79.8202 12 -75.7128 13 -80.1473 14 -75.3179 15 -80.1473 16 -75.3179 17 -79.3799 18 -76.1912 19 -79.3799 20 -76.1912 21 -79.7383 22 -75.9450 23 -79.7383 24 -75.9450 25 -78.5480 26 -77.0927 27 -78.5480 28 -77.0927 29 -78.3652 30 -76.6901 31 -78.3652 32 -76.6901 33 -77.5396 34 -77.2848 35 -77.5396 36 -77.2848 37 -80.7436 38 -80.7194 39 -80.7436 40 -80.7194 41 -80.6979 42 -80.5405 43 -80.6979 44 -80.5405 45 -81.6419 46 -79.8684 47 -81.6419 48 -79.8684 49 -42.4757 50 -39.3695 51 -42.4757 52 -39.3695 53 -42.3305 54 -40.5558 55 -42.3305 56 -40.5558 57 -42.2568 58 -39.8406 59 -42.2568 60 -39.8406 61 -41.7780 62 -39.8006 63 -41.7780 64 -39.8006 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----------------------------------------------------------------------------------------------- 0.421E+00 0.297E+02 0.158E+03 0.860E-12 -.675E-13 -.809E-11 -.428E+00 -.297E+02 -.158E+03 0.291E-02 0.342E-02 0.377E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96908 9.78163 15.13933 0.005068 -0.011656 -0.003022 3.36384 4.83133 15.13933 0.005068 -0.011656 -0.003022 6.96445 9.14186 21.23066 -0.015590 -0.007808 -0.008129 3.35921 4.19157 21.23066 -0.015590 -0.007808 -0.008129 3.26099 8.20102 19.01066 0.018786 -0.001417 0.017727 3.80073 1.49832 12.62643 0.013330 -0.020123 -0.028760 6.86622 3.25072 19.01066 0.018786 -0.001417 0.017727 0.19550 6.44862 12.62643 0.013330 -0.020123 -0.028760 0.90378 2.46683 18.78819 -0.034533 -0.010928 0.002228 6.30250 7.37280 12.28927 -0.004185 0.001975 0.003151 4.50902 7.41712 18.78819 -0.034533 -0.010928 0.002228 2.69726 2.42251 12.28927 -0.004185 0.001975 0.003151 3.34314 8.74780 20.48267 -0.001935 -0.000230 0.014325 3.89456 0.32767 11.78794 0.002489 0.022634 0.012668 6.94837 3.79751 20.48267 -0.001935 -0.000230 0.014325 0.28933 5.27797 11.78794 0.002489 0.022634 0.012668 3.12619 9.34853 18.14349 -0.020360 0.018040 -0.023396 3.55265 0.99585 14.10133 0.006312 0.011541 0.014927 6.73143 4.39823 18.14349 -0.020360 0.018040 -0.023396 -0.05258 5.94615 14.10133 0.006312 0.011541 0.014927 2.09964 7.28032 18.95209 0.031622 0.000739 0.019788 5.09669 2.27361 12.69489 0.011495 -0.002403 0.011640 5.70488 2.33003 18.95209 0.031622 0.000739 0.019788 1.49146 7.22390 12.69489 0.011495 -0.002403 0.011640 1.09618 0.58689 16.60053 -0.012225 0.016680 -0.004114 5.42929 8.78678 14.18729 0.017515 -0.008423 -0.003440 4.70141 5.53718 16.60053 -0.012225 0.016680 -0.004114 1.82406 3.83649 14.18729 0.017515 -0.008423 -0.003440 1.82423 5.18665 16.60799 -0.001605 -0.008423 -0.005656 4.90535 4.56670 13.92676 -0.000852 0.013348 0.007271 5.42947 0.23636 16.60799 -0.001605 -0.008423 -0.005656 1.30011 9.51700 13.92676 -0.000852 0.013348 0.007271 0.50878 7.70378 15.88953 -0.005985 -0.017862 -0.006524 6.72206 1.87852 14.61390 -0.011587 0.011449 -0.008991 4.11402 2.75349 15.88953 -0.005985 -0.017862 -0.006524 3.11683 6.82882 14.61390 -0.011587 0.011449 -0.008991 1.28486 0.59442 20.65396 -0.023812 0.011809 -0.011484 1.26902 7.88735 22.00157 -0.012911 -0.001143 -0.000471 4.89009 5.54472 20.65396 -0.023812 0.011809 -0.011484 4.87426 2.93706 22.00157 -0.012911 -0.001143 -0.000471 1.78754 5.51107 20.77860 -0.029420 -0.021832 -0.014716 1.85863 2.91239 21.98491 -0.006079 0.032366 -0.000403 5.39278 0.56077 20.77860 -0.029420 -0.021832 -0.014716 5.46386 7.86268 21.98491 -0.006079 0.032366 -0.000403 3.44904 5.11692 23.16184 -0.006484 0.004241 0.005351 3.32543 3.38024 19.40309 -0.004377 -0.000427 0.007012 7.05428 0.16662 23.16184 -0.006484 0.004241 0.005351 6.93066 8.33053 19.40309 -0.004377 -0.000427 0.007012 0.93078 1.34189 17.19280 0.006561 -0.006259 -0.005487 5.75833 8.24807 13.35260 -0.005071 0.006413 0.013232 4.53602 6.29219 17.19280 0.006561 -0.006259 -0.005487 2.15309 3.29777 13.35260 -0.005071 0.006413 0.013232 1.84055 0.08817 16.98848 0.001767 0.000934 0.006249 4.74123 9.43238 13.88421 0.003428 -0.007254 -0.006404 5.44579 5.03846 16.98848 0.001767 0.000934 0.006249 1.13600 4.48209 13.88421 0.003428 -0.007254 -0.006404 1.09903 4.62297 16.27906 0.008218 -0.006894 0.002257 5.74771 5.11187 13.94355 0.003078 -0.009532 -0.011031 4.70427 9.57326 16.27906 0.008218 -0.006894 0.002257 2.14247 0.16157 13.94355 0.003078 -0.009532 -0.011031 1.45080 6.09948 16.52117 0.006805 -0.000029 0.008190 4.99015 3.82042 13.26295 0.008079 -0.002199 -0.004590 5.05603 1.14919 16.52117 0.006805 -0.000029 0.008190 1.38492 8.77071 13.26295 0.008079 -0.002199 -0.004590 1.38402 7.91153 15.48610 0.009044 -0.000566 0.001247 6.10937 1.98903 13.78342 0.003309 -0.006378 0.013307 4.98925 2.96124 15.48610 0.009044 -0.000566 0.001247 2.50414 6.93932 13.78342 0.003309 -0.006378 0.013307 0.15208 7.02760 15.17810 0.009397 0.007200 0.011899 0.33965 2.36280 14.39958 0.009848 -0.001933 0.005376 3.75731 2.07731 15.17810 0.009397 0.007200 0.011899 3.94489 7.31310 14.39958 0.009848 -0.001933 0.005376 1.12725 1.18335 19.85204 0.009398 -0.014126 0.023398 1.23626 6.95129 21.66564 -0.003054 0.005289 0.006119 4.73249 6.13365 19.85204 0.009398 -0.014126 0.023398 4.84150 2.00099 21.66564 -0.003054 0.005289 0.006119 2.10811 0.06738 20.46136 0.009240 -0.012543 -0.018493 2.10923 8.20633 21.56642 0.009095 0.001097 -0.005721 5.71334 5.01768 20.46136 0.009240 -0.012543 -0.018493 5.71446 3.25604 21.56642 0.009095 0.001097 -0.005721 0.97782 4.96626 20.55831 0.006427 0.006860 -0.006445 1.00802 3.22019 21.57409 0.007918 0.004443 -0.007969 4.58305 0.01597 20.55831 0.006427 0.006860 -0.006445 4.61325 8.17049 21.57409 0.007918 0.004443 -0.007969 1.95363 6.10689 19.96557 -0.002476 0.001304 -0.014960 1.86037 1.96779 21.68262 0.001389 -0.017036 0.009124 5.55887 1.15659 19.96557 -0.002476 0.001304 -0.014960 5.46560 6.91808 21.68262 0.001389 -0.017036 0.009124 2.77072 5.76513 23.41888 0.001998 0.002029 -0.019827 2.50343 3.16974 18.90009 -0.002193 0.006795 -0.000654 6.37596 0.81484 23.41888 0.001998 0.002029 -0.019827 6.10866 8.12004 18.90009 -0.002193 0.006795 -0.000654 -0.10505 9.41190 23.87864 -0.009832 0.002445 0.006934 0.50771 7.98379 18.91789 -0.007054 0.007791 -0.002733 3.50019 4.46160 23.87864 -0.009832 0.002445 0.006934 4.11295 3.03349 18.91789 -0.007054 0.007791 -0.002733 ----------------------------------------------------------------------------------- total drift: -0.004141 -0.000725 0.002419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7754951866 eV energy without entropy= -504.7754951865 energy(sigma->0) = -504.77549519 d Force = 0.1674428E-03[ 0.318E-04, 0.303E-03] d Energy = 0.1904679E-03-0.230E-04 d Force =-0.4744552E+01[-0.474E+01,-0.474E+01] d Ewald =-0.4744551E+01-0.780E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1218087E-03 (-0.5184681E-02) number of electron 320.0000019 magnetization augmentation part 24.2948318 magnetization free energy = -0.499464706841E+03 energy without entropy= -0.499464706841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1031090E-03 (-0.1159608E-03) number of electron 320.0000019 magnetization augmentation part 24.2945600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0136 1.0136 free energy = -0.499464809950E+03 energy without entropy= -0.499464809950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7752453E-05 (-0.2631310E-05) number of electron 320.0000019 magnetization augmentation part 24.2945600 magnetization free energy = -0.499464802197E+03 energy without entropy= -0.499464802197E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6429 2 -41.6429 3 -44.6014 4 -44.6014 5-100.0510 6 -96.0471 7-100.0510 8 -96.0471 9 -79.8204 10 -75.7098 11 -79.8204 12 -75.7098 13 -80.1477 14 -75.3195 15 -80.1477 16 -75.3195 17 -79.3791 18 -76.1877 19 -79.3791 20 -76.1877 21 -79.7386 22 -75.9451 23 -79.7386 24 -75.9451 25 -78.5487 26 -77.0945 27 -78.5487 28 -77.0945 29 -78.3669 30 -76.6901 31 -78.3669 32 -76.6901 33 -77.5405 34 -77.2879 35 -77.5405 36 -77.2879 37 -80.7448 38 -80.7193 39 -80.7448 40 -80.7193 41 -80.6989 42 -80.5400 43 -80.6989 44 -80.5400 45 -81.6422 46 -79.8698 47 -81.6422 48 -79.8698 49 -42.4784 50 -39.3742 51 -42.4784 52 -39.3742 53 -42.3303 54 -40.5569 55 -42.3303 56 -40.5569 57 -42.2574 58 -39.8416 59 -42.2574 60 -39.8416 61 -41.7795 62 -39.7986 63 -41.7795 64 -39.7986 65 -41.3760 66 -39.7554 67 -41.3760 68 -39.7554 69 -40.0167 70 -41.0100 71 -40.0167 72 -41.0100 73 -43.7373 74 -44.1590 75 -43.7373 76 -44.1590 77 -44.0944 78 -44.1090 79 -44.0944 80 -44.1090 81 -44.0203 82 -44.0876 83 -44.0203 84 -44.0876 85 -43.4449 86 -44.0004 87 -43.4449 88 -44.0004 89 -45.4980 90 -43.2568 91 -45.4980 92 -43.2568 93 -45.4627 94 -43.2091 95 -45.4627 96 -43.2091 E-fermi : -1.7206 XC(G=0): -4.2407 alpha+bet : -3.1374 Fermi energy: -1.7205674167 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4956 2.00000 2 -28.4776 2.00000 3 -26.3441 2.00000 4 -26.3349 2.00000 5 -25.7065 2.00000 6 -25.6112 2.00000 7 -25.5118 2.00000 8 -25.4297 2.00000 9 -25.3944 2.00000 10 -25.1688 2.00000 11 -25.0465 2.00000 12 -24.9991 2.00000 13 -24.5921 2.00000 14 -24.5851 2.00000 15 -24.4574 2.00000 16 -24.4349 2.00000 17 -24.3599 2.00000 18 -24.3409 2.00000 19 -24.2947 2.00000 20 -24.2823 2.00000 21 -24.1130 2.00000 22 -24.0119 2.00000 23 -23.3033 2.00000 24 -23.2797 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----------------------------------------------------------------------------------------------- 0.380E+00 0.296E+02 0.158E+03 -.696E-12 -.462E-13 -.283E-11 -.443E+00 -.295E+02 -.158E+03 0.587E-01 -.549E-01 0.553E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.96949 9.78149 15.13927 0.004036 -0.011606 -0.001487 3.36425 4.83120 15.13927 0.004036 -0.011606 -0.001487 6.96420 9.14214 21.23053 -0.016085 -0.009025 -0.007066 3.35896 4.19184 21.23053 -0.016085 -0.009025 -0.007066 3.26084 8.20098 19.01071 0.016989 0.008125 0.014235 3.80121 1.49837 12.62629 0.004423 -0.007157 -0.012948 6.86607 3.25068 19.01071 0.016989 0.008125 0.014235 0.19597 6.44866 12.62629 0.004423 -0.007157 -0.012948 0.90337 2.46685 18.78828 -0.023442 -0.012029 0.000015 6.30292 7.37301 12.28934 0.001138 -0.000143 0.001723 4.50860 7.41715 18.78828 -0.023442 -0.012029 0.000015 2.69769 2.42271 12.28934 0.001138 -0.000143 0.001723 3.34279 8.74760 20.48268 -0.002946 0.002445 0.016884 3.89475 0.32788 11.78806 0.004646 0.010162 0.002977 6.94802 3.79730 20.48268 -0.002946 0.002445 0.016884 0.28951 5.27817 11.78806 0.004646 0.010162 0.002977 3.12581 9.34864 18.14360 -0.018590 0.014327 -0.019440 3.55304 0.99601 14.10146 0.007573 0.008949 0.008774 6.73105 4.39834 18.14360 -0.018590 0.014327 -0.019440 -0.05220 5.94631 14.10146 0.007573 0.008949 0.008774 2.09991 7.28021 18.95206 0.019500 -0.003921 0.017753 5.09717 2.27351 12.69499 0.011927 -0.002190 0.009556 5.70514 2.32991 18.95206 0.019500 -0.003921 0.017753 1.49193 7.22380 12.69499 0.011927 -0.002190 0.009556 1.09654 0.58706 16.60039 -0.006760 0.010322 -0.006399 5.42968 8.78673 14.18717 0.015502 -0.003034 0.006591 4.70177 5.53735 16.60039 -0.006760 0.010322 -0.006399 1.82445 3.83643 14.18717 0.015502 -0.003034 0.006591 1.82431 5.18604 16.60828 -0.001344 -0.013781 -0.006409 4.90559 4.56689 13.92682 -0.000593 0.007231 0.001863 5.42954 0.23575 16.60828 -0.001344 -0.013781 -0.006409 1.30035 9.51718 13.92682 -0.000593 0.007231 0.001863 0.50888 7.70349 15.88942 0.003656 -0.005696 0.005149 6.72199 1.87865 14.61398 -0.000543 0.007494 0.005100 4.11412 2.75319 15.88942 0.003656 -0.005696 0.005149 3.11675 6.82895 14.61398 -0.000543 0.007494 0.005100 1.28447 0.59481 20.65406 -0.009437 -0.000728 -0.007497 1.26846 7.88726 22.00121 -0.008746 0.004881 -0.001154 4.88971 5.54510 20.65406 -0.009437 -0.000728 -0.007497 4.87370 2.93697 22.00121 -0.008746 0.004881 -0.001154 1.78703 5.51111 20.77827 -0.022769 -0.021463 -0.007690 1.85823 2.91268 21.98481 0.000522 0.020110 0.000326 5.39226 0.56082 20.77827 -0.022769 -0.021463 -0.007690 5.46346 7.86297 21.98481 0.000522 0.020110 0.000326 3.44862 5.11723 23.16173 -0.002102 -0.001884 0.004692 3.32526 3.38028 19.40308 -0.002861 -0.000155 0.007130 7.05385 0.16693 23.16173 -0.002102 -0.001884 0.004692 6.93049 8.33058 19.40308 -0.002861 -0.000155 0.007130 0.93105 1.34181 17.19272 0.004418 -0.000500 -0.001518 5.75861 8.24820 13.35287 -0.001990 0.001178 0.004777 4.53629 6.29210 17.19272 0.004418 -0.000500 -0.001518 2.15338 3.29790 13.35287 -0.001990 0.001178 0.004777 1.84092 0.08839 16.98857 -0.000490 0.001530 0.004506 4.74170 9.43240 13.88419 0.001607 -0.006126 -0.007192 5.44616 5.03868 16.98857 -0.000490 0.001530 0.004506 1.13646 4.48211 13.88419 0.001607 -0.006126 -0.007192 1.09938 4.62244 16.27840 0.009673 -0.004483 0.003437 5.74792 5.11195 13.94355 0.006187 -0.007097 -0.010459 4.70462 9.57274 16.27840 0.009673 -0.004483 0.003437 2.14269 0.16166 13.94355 0.006187 -0.007097 -0.010459 1.45099 6.09889 16.52178 0.005597 0.000563 0.007772 4.99054 3.82048 13.26292 0.007054 0.001236 -0.000531 5.05622 1.14859 16.52178 0.005597 0.000563 0.007772 1.38530 8.77077 13.26292 0.007054 0.001236 -0.000531 1.38455 7.91105 15.48668 0.005306 -0.001660 0.001622 6.10969 1.98862 13.78384 -0.002739 -0.002389 0.002204 4.98979 2.96075 15.48668 0.005306 -0.001660 0.001622 2.50446 6.93892 13.78384 -0.002739 -0.002389 0.002204 0.15259 7.02754 15.17846 0.004123 -0.001322 0.000823 0.33986 2.36263 14.39990 0.007079 -0.002199 0.004031 3.75783 2.07725 15.17846 0.004123 -0.001322 0.000823 3.94509 7.31293 14.39990 0.007079 -0.002199 0.004031 1.12707 1.18376 19.85242 0.007403 -0.009825 0.016696 1.23578 6.95122 21.66568 -0.004430 0.000445 0.003554 4.73231 6.13406 19.85242 0.007403 -0.009825 0.016696 4.84101 2.00093 21.66568 -0.004430 0.000445 0.003554 2.10802 0.06756 20.46116 -0.002806 -0.005750 -0.014625 2.10877 8.20607 21.56578 0.005572 0.000551 -0.003224 5.71325 5.01786 20.46116 -0.002806 -0.005750 -0.014625 5.71401 3.25577 21.56578 0.005572 0.000551 -0.003224 0.97757 4.96619 20.55838 -0.000310 0.003375 -0.009366 1.00776 3.22001 21.57386 0.000965 0.007382 -0.010944 4.58281 0.01590 20.55838 -0.000310 0.003375 -0.009366 4.61300 8.17030 21.57386 0.000965 0.007382 -0.010944 1.95334 6.10659 19.96530 -0.002873 0.004505 -0.018685 1.86021 1.96769 21.68287 0.001004 -0.006772 0.011879 5.55858 1.15629 19.96530 -0.002873 0.004505 -0.018685 5.46545 6.91798 21.68287 0.001004 -0.006772 0.011879 2.77045 5.76571 23.41792 -0.002876 0.006213 -0.016533 2.50332 3.17004 18.90003 -0.004673 0.006101 -0.001843 6.37569 0.81542 23.41792 -0.002876 0.006213 -0.016533 6.10855 8.12033 18.90003 -0.004673 0.006101 -0.001843 -0.10600 9.41241 23.87888 -0.010631 0.005888 0.003595 0.50738 7.98366 18.91782 -0.005864 0.007924 -0.002654 3.49924 4.46212 23.87888 -0.010631 0.005888 0.003595 4.11262 3.03337 18.91782 -0.005864 0.007924 -0.002654 ----------------------------------------------------------------------------------- total drift: -0.004554 0.001464 -0.000734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7758983229 eV energy without entropy= -504.7758983229 energy(sigma->0) = -504.77589832 d Force = 0.3978979E-03[ 0.333E-03, 0.463E-03] d Energy = 0.4031363E-03-0.524E-05 d Force =-0.3449994E+01[-0.345E+01,-0.345E+01] d Ewald =-0.3449993E+01-0.876E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000403 1 .order -0.000398 -0.000463 -0.000333 (g-gl).g = 0.167E-02 g.g = 0.183E-02 gl.gl = 0.336E-02 g(Force) = 0.183E-02 g(Stress)= 0.000E+00 ortho = 0.170E-03 gamma = 0.49734 trial = 0.24261 opt step = 0.85962 (harmonic = 0.85962) maximal distance =0.00216556 next E = -504.776316 (d E = -0.00082) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7162984E-03 (-0.3329404E-01) number of electron 320.0000021 magnetization augmentation part 24.2977072 magnetization free energy = -0.499464093651E+03 energy without entropy= -0.499464093651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6351726E-03 (-0.7238044E-03) number of electron 320.0000021 magnetization augmentation part 24.2970383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0498 1.0498 free energy = -0.499464728824E+03 energy without entropy= -0.499464728824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4996159E-04 (-0.1621400E-04) number of electron 320.0000021 magnetization augmentation part 24.2973682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 1.0312 1.8006 free energy = -0.499464678862E+03 energy without entropy= -0.499464678862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5808302E-05 (-0.8419575E-05) number of electron 320.0000021 magnetization augmentation part 24.2973682 magnetization free energy = -0.499464673054E+03 energy without entropy= -0.499464673054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6032 4 -44.6032 5-100.0488 6 -96.0424 7-100.0488 8 -96.0424 9 -79.8214 10 -75.7041 11 -79.8214 12 -75.7041 13 -80.1480 14 -75.3222 15 -80.1480 16 -75.3222 17 -79.3759 18 -76.1780 19 -79.3759 20 -76.1780 21 -79.7375 22 -75.9402 23 -79.7375 24 -75.9402 25 -78.5499 26 -77.0977 27 -78.5499 28 -77.0977 29 -78.3681 30 -76.6898 31 -78.3681 32 -76.6898 33 -77.5424 34 -77.2922 35 -77.5424 36 -77.2922 37 -80.7469 38 -80.7199 39 -80.7469 40 -80.7199 41 -80.7024 42 -80.5400 43 -80.7024 44 -80.5400 45 -81.6438 46 -79.8734 47 -81.6438 48 -79.8734 49 -42.4842 50 -39.3835 51 -42.4842 52 -39.3835 53 -42.3279 54 -40.5596 55 -42.3279 56 -40.5596 57 -42.2564 58 -39.8408 59 -42.2564 60 -39.8408 61 -41.7850 62 -39.7935 63 -41.7850 64 -39.7935 65 -41.3756 66 -39.7699 67 -41.3756 68 -39.7699 69 -40.0273 70 -41.0136 71 -40.0273 72 -41.0136 73 -43.7451 74 -44.1642 75 -43.7451 76 -44.1642 77 -44.0866 78 -44.1051 79 -44.0866 80 -44.1051 81 -44.0290 82 -44.0923 83 -44.0290 84 -44.0923 85 -43.4518 86 -43.9941 87 -43.4518 88 -43.9941 89 -45.5030 90 -43.2616 91 -45.5030 92 -43.2616 93 -45.4618 94 -43.2134 95 -45.4618 96 -43.2134 E-fermi : -1.7192 XC(G=0): -4.2383 alpha+bet : -3.1374 Fermi energy: -1.7192030750 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4998 2.00000 2 -28.4819 2.00000 3 -26.3457 2.00000 4 -26.3365 2.00000 5 -25.7085 2.00000 6 -25.6138 2.00000 7 -25.5136 2.00000 8 -25.4314 2.00000 9 -25.3963 2.00000 10 -25.1714 2.00000 11 -25.0479 2.00000 12 -25.0007 2.00000 13 -24.5949 2.00000 14 -24.5876 2.00000 15 -24.4542 2.00000 16 -24.4318 2.00000 17 -24.3635 2.00000 18 -24.3439 2.00000 19 -24.2970 2.00000 20 -24.2838 2.00000 21 -24.1146 2.00000 22 -24.0149 2.00000 23 -23.3054 2.00000 24 -23.2820 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----------------------------------------------------------------------------------------------- 0.441E+00 0.292E+02 0.158E+03 -.384E-12 -.391E-13 -.187E-11 -.446E+00 -.292E+02 -.158E+03 0.145E-01 -.295E-02 0.652E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97053 9.78114 15.13910 0.001698 -0.011206 0.002249 3.36530 4.83085 15.13910 0.001698 -0.011206 0.002249 6.96357 9.14282 21.23019 -0.018069 -0.011783 -0.004555 3.35833 4.19253 21.23019 -0.018069 -0.011783 -0.004555 3.26046 8.20088 19.01084 0.010181 0.034218 0.003300 3.80241 1.49849 12.62594 -0.016385 0.030545 0.031563 6.86569 3.25058 19.01084 0.010181 0.034218 0.003300 0.19718 6.44878 12.62594 -0.016385 0.030545 0.031563 0.90232 2.46691 18.78851 0.009125 -0.016462 -0.006116 6.30401 7.37353 12.28953 0.010688 -0.011148 -0.001644 4.50755 7.41720 18.78851 0.009125 -0.016462 -0.006116 2.69877 2.42324 12.28953 0.010688 -0.011148 -0.001644 3.34189 8.74708 20.48271 -0.003838 0.011179 0.025046 3.89521 0.32839 11.78839 0.008834 -0.023713 -0.024268 6.94713 3.79679 20.48271 -0.003838 0.011179 0.025046 0.28998 5.27868 11.78839 0.008834 -0.023713 -0.024268 3.12484 9.34892 18.14389 -0.012207 0.004605 -0.010987 3.55401 0.99643 14.10181 0.007344 0.000719 -0.009355 6.73008 4.39862 18.14389 -0.012207 0.004605 -0.010987 -0.05123 5.94672 14.10181 0.007344 0.000719 -0.009355 2.10059 7.27992 18.95198 -0.015863 -0.018146 0.013673 5.09838 2.27325 12.69525 0.009544 0.002354 0.000105 5.70583 2.32962 18.95198 -0.015863 -0.018146 0.013673 1.49315 7.22355 12.69525 0.009544 0.002354 0.000105 1.09745 0.58749 16.60001 -0.000617 -0.006883 -0.010923 5.43069 8.78658 14.18686 0.005455 0.012435 0.035523 4.70269 5.53779 16.60001 -0.000617 -0.006883 -0.010923 1.82545 3.83629 14.18686 0.005455 0.012435 0.035523 1.82449 5.18448 16.60899 0.000756 -0.017354 -0.011106 4.90619 4.56736 13.92700 -0.003211 -0.011554 -0.014798 5.42973 0.23419 16.60899 0.000756 -0.017354 -0.011106 1.30096 9.51765 13.92700 -0.003211 -0.011554 -0.014798 0.50913 7.70274 15.88914 0.027626 0.029965 0.038559 6.72181 1.87898 14.61420 0.029001 -0.003982 0.043058 4.11437 2.75245 15.88914 0.027626 0.029965 0.038559 3.11657 6.82928 14.61420 0.029001 -0.003982 0.043058 1.28350 0.59577 20.65430 0.033401 -0.038833 0.001910 1.26705 7.88703 22.00028 0.008950 0.023833 0.001108 4.88874 5.54607 20.65430 0.033401 -0.038833 0.001910 4.87228 2.93674 22.00028 0.008950 0.023833 0.001108 1.78572 5.51123 20.77744 -0.000291 -0.023348 0.014225 1.85721 2.91340 21.98456 0.023689 -0.016079 0.002659 5.39096 0.56093 20.77744 -0.000291 -0.023348 0.014225 5.46244 7.86370 21.98456 0.023689 -0.016079 0.002659 3.44754 5.11802 23.16144 0.015153 -0.025018 0.005960 3.32482 3.38041 19.40308 0.002931 0.000195 0.007688 7.05278 0.16772 23.16144 0.015153 -0.025018 0.005960 6.93005 8.33070 19.40308 0.002931 0.000195 0.007688 0.93173 1.34160 17.19249 -0.001376 0.014310 0.008016 5.75934 8.24853 13.35357 0.005917 -0.012312 -0.017357 4.53696 6.29189 17.19249 -0.001376 0.014310 0.008016 2.15410 3.29823 13.35357 0.005917 -0.012312 -0.017357 1.84186 0.08895 16.98879 -0.005922 0.003111 -0.000082 4.74287 9.43245 13.88415 -0.003300 -0.002650 -0.008903 5.44710 5.03924 16.98879 -0.005922 0.003111 -0.000082 1.13764 4.48215 13.88415 -0.003300 -0.002650 -0.008903 1.10028 4.62110 16.27674 0.011829 0.001237 0.005465 5.74847 5.11216 13.94356 0.014146 -0.000442 -0.008849 4.70552 9.57140 16.27674 0.011829 0.001237 0.005465 2.14323 0.16187 13.94356 0.014146 -0.000442 -0.008849 1.45147 6.09738 16.52334 0.002426 0.001647 0.006393 4.99152 3.82063 13.26284 0.003866 0.010476 0.010698 5.05670 1.14708 16.52334 0.002426 0.001647 0.006393 1.38629 8.77093 13.26284 0.003866 0.010476 0.010698 1.38591 7.90981 15.48816 -0.004027 -0.004327 0.002575 6.11049 1.98760 13.78493 -0.019655 0.008133 -0.027796 4.99114 2.95951 15.48816 -0.004027 -0.004327 0.002575 2.50526 6.93790 13.78493 -0.019655 0.008133 -0.027796 0.15390 7.02740 15.17939 -0.010110 -0.023948 -0.028357 0.34038 2.36221 14.40073 0.000664 -0.002445 0.000528 3.75913 2.07711 15.17939 -0.010110 -0.023948 -0.028357 3.94561 7.31251 14.40073 0.000664 -0.002445 0.000528 1.12662 1.18480 19.85338 0.002023 0.002041 -0.001558 1.23454 6.95106 21.66579 -0.008186 -0.012583 -0.003296 4.73185 6.13510 19.85338 0.002023 0.002041 -0.001558 4.83977 2.00076 21.66579 -0.008186 -0.012583 -0.003296 2.10778 0.06802 20.46067 -0.034486 0.012192 -0.005143 2.10762 8.20540 21.56416 -0.004226 -0.001013 0.002976 5.71301 5.01831 20.46067 -0.034486 0.012192 -0.005143 5.71286 3.25510 21.56416 -0.004226 -0.001013 0.002976 0.97695 4.96602 20.55854 -0.018097 -0.005743 -0.016718 1.00710 3.21953 21.57328 -0.017706 0.015609 -0.018958 4.58219 0.01573 20.55854 -0.018097 -0.005743 -0.016718 4.61234 8.16983 21.57328 -0.017706 0.015609 -0.018958 1.95260 6.10582 19.96460 -0.003717 0.013689 -0.029339 1.85983 1.96743 21.68348 0.000063 0.021031 0.019283 5.55784 1.15552 19.96460 -0.003717 0.013689 -0.029339 5.46506 6.91773 21.68348 0.000063 0.021031 0.019283 2.76977 5.76719 23.41548 -0.016269 0.018182 -0.008461 2.50303 3.17079 18.89987 -0.011391 0.004677 -0.005323 6.37500 0.81689 23.41548 -0.016269 0.018182 -0.008461 6.10826 8.12109 18.89987 -0.011391 0.004677 -0.005323 -0.10841 9.41373 23.87950 -0.013419 0.016172 -0.006270 0.50655 7.98334 18.91763 -0.002939 0.008414 -0.002400 3.49682 4.46343 23.87950 -0.013419 0.016172 -0.006270 4.11179 3.03304 18.91763 -0.002939 0.008414 -0.002400 ----------------------------------------------------------------------------------- total drift: 0.009756 -0.013566 0.000760 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7762370689 eV energy without entropy= -504.7762370688 energy(sigma->0) = -504.77623707 d Force = 0.2939232E-03[-0.258E-03, 0.846E-03] d Energy = 0.3387460E-03-0.448E-04 d Force =-0.8773483E+01[-0.877E+01,-0.877E+01] d Ewald =-0.8773481E+01-0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8293619E-04 (-0.1819705E-02) number of electron 320.0000020 magnetization augmentation part 24.2967527 magnetization free energy = -0.499464761798E+03 energy without entropy= -0.499464761798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3382527E-04 (-0.3977953E-04) number of electron 320.0000020 magnetization augmentation part 24.2968978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 0.9754 free energy = -0.499464795624E+03 energy without entropy= -0.499464795624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3216519E-05 (-0.6635710E-06) number of electron 320.0000020 magnetization augmentation part 24.2968978 magnetization free energy = -0.499464792407E+03 energy without entropy= -0.499464792407E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6034 4 -44.6034 5-100.0498 6 -96.0430 7-100.0498 8 -96.0430 9 -79.8211 10 -75.7040 11 -79.8211 12 -75.7040 13 -80.1485 14 -75.3206 15 -80.1485 16 -75.3206 17 -79.3772 18 -76.1797 19 -79.3772 20 -76.1797 21 -79.7381 22 -75.9418 23 -79.7381 24 -75.9418 25 -78.5497 26 -77.0971 27 -78.5497 28 -77.0971 29 -78.3687 30 -76.6891 31 -78.3687 32 -76.6891 33 -77.5419 34 -77.2917 35 -77.5419 36 -77.2917 37 -80.7471 38 -80.7200 39 -80.7471 40 -80.7200 41 -80.7020 42 -80.5401 43 -80.7020 44 -80.5401 45 -81.6436 46 -79.8731 47 -81.6436 48 -79.8731 49 -42.4830 50 -39.3809 51 -42.4830 52 -39.3809 53 -42.3285 54 -40.5591 55 -42.3285 56 -40.5591 57 -42.2572 58 -39.8401 59 -42.2572 60 -39.8401 61 -41.7850 62 -39.7944 63 -41.7850 64 -39.7944 65 -41.3757 66 -39.7663 67 -41.3757 68 -39.7663 69 -40.0238 70 -41.0135 71 -40.0238 72 -41.0135 73 -43.7436 74 -44.1632 75 -43.7436 76 -44.1632 77 -44.0897 78 -44.1065 79 -44.0897 80 -44.1065 81 -44.0272 82 -44.0910 83 -44.0272 84 -44.0910 85 -43.4505 86 -43.9964 87 -43.4505 88 -43.9964 89 -45.5018 90 -43.2610 91 -45.5018 92 -43.2610 93 -45.4628 94 -43.2133 95 -45.4628 96 -43.2133 E-fermi : -1.7197 XC(G=0): -4.2385 alpha+bet : -3.1374 Fermi energy: -1.7196773270 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4991 2.00000 2 -28.4812 2.00000 3 -26.3456 2.00000 4 -26.3364 2.00000 5 -25.7084 2.00000 6 -25.6136 2.00000 7 -25.5138 2.00000 8 -25.4315 2.00000 9 -25.3962 2.00000 10 -25.1711 2.00000 11 -25.0480 2.00000 12 -25.0007 2.00000 13 -24.5947 2.00000 14 -24.5876 2.00000 15 -24.4542 2.00000 16 -24.4318 2.00000 17 -24.3628 2.00000 18 -24.3435 2.00000 19 -24.2969 2.00000 20 -24.2839 2.00000 21 -24.1147 2.00000 22 -24.0147 2.00000 23 -23.3051 2.00000 24 -23.2816 2.00000 25 -23.1045 2.00000 26 -23.1040 2.00000 27 -22.1690 2.00000 28 -22.1687 2.00000 29 -21.8476 2.00000 30 -21.8385 2.00000 31 -21.6370 2.00000 32 -21.5534 2.00000 33 -21.3377 2.00000 34 -21.2229 2.00000 35 -20.3929 2.00000 36 -20.3302 2.00000 37 -20.2991 2.00000 38 -20.2693 2.00000 39 -20.1157 2.00000 40 -20.0384 2.00000 41 -14.8117 2.00000 42 -14.4154 2.00000 43 -14.2066 2.00000 44 -14.1838 2.00000 45 -13.8426 2.00000 46 -13.7120 2.00000 47 -13.4497 2.00000 48 -13.1132 2.00000 49 -12.9422 2.00000 50 -12.8220 2.00000 51 -12.8136 2.00000 52 -12.7947 2.00000 53 -12.5785 2.00000 54 -12.5496 2.00000 55 -12.0436 2.00000 56 -11.8285 2.00000 57 -11.7466 2.00000 58 -11.6126 2.00000 59 -11.5609 2.00000 60 -11.3225 2.00000 61 -11.2945 2.00000 62 -11.2010 2.00000 63 -11.0117 2.00000 64 -10.8107 2.00000 65 -10.8041 2.00000 66 -10.7201 2.00000 67 -10.6898 2.00000 68 -10.6628 2.00000 69 -10.5750 2.00000 70 -10.4527 2.00000 71 -10.3877 2.00000 72 -10.2197 2.00000 73 -10.1536 2.00000 74 -10.0717 2.00000 75 -10.0285 2.00000 76 -10.0122 2.00000 77 -9.9879 2.00000 78 -9.7923 2.00000 79 -9.7630 2.00000 80 -9.7314 2.00000 81 -9.7263 2.00000 82 -9.6437 2.00000 83 -9.5908 2.00000 84 -9.5143 2.00000 85 -9.1903 2.00000 86 -8.8743 2.00000 87 -8.7347 2.00000 88 -8.6825 2.00000 89 -8.4870 2.00000 90 -8.4772 2.00000 91 -8.4704 2.00000 92 -8.3470 2.00000 93 -8.3355 2.00000 94 -8.2996 2.00000 95 -8.1942 2.00000 96 -8.1499 2.00000 97 -8.0797 2.00000 98 -8.0743 2.00000 99 -7.9487 2.00000 100 -7.9457 2.00000 101 -7.8884 2.00000 102 -7.8859 2.00000 103 -7.8697 2.00000 104 -7.8471 2.00000 105 -7.8028 2.00000 106 -7.7954 2.00000 107 -7.7321 2.00000 108 -7.7166 2.00000 109 -7.6993 2.00000 110 -7.5048 2.00000 111 -7.4865 2.00000 112 -7.4601 2.00000 113 -7.4355 2.00000 114 -7.3056 2.00000 115 -7.1437 2.00000 116 -6.9412 2.00000 117 -6.8233 2.00000 118 -6.7929 2.00000 119 -6.7775 2.00000 120 -6.7199 2.00000 121 -6.6975 2.00000 122 -6.6605 2.00000 123 -6.4914 2.00000 124 -6.4859 2.00000 125 -6.3361 2.00000 126 -6.3241 2.00000 127 -6.2121 2.00000 128 -6.1970 2.00000 129 -6.1518 2.00000 130 -6.0634 2.00000 131 -6.0143 2.00000 132 -5.9537 2.00000 133 -5.3756 2.00000 134 -5.2935 2.00000 135 -5.2892 2.00000 136 -5.1880 2.00000 137 -5.0170 2.00000 138 -4.9522 2.00000 139 -4.8436 2.00000 140 -4.7747 2.00000 141 -4.4973 2.00000 142 -4.4911 2.00000 143 -4.4329 2.00000 144 -4.2861 2.00000 145 -4.2770 2.00000 146 -4.1551 2.00000 147 -3.9392 2.00000 148 -3.9155 2.00000 149 -3.8304 2.00000 150 -3.8140 2.00000 151 -3.7158 2.00000 152 -3.6943 2.00000 153 -3.6039 2.00000 154 -3.4494 2.00000 155 -2.4696 2.00000 156 -2.4034 2.00000 157 -2.2616 2.00000 158 -2.1584 2.00000 159 -1.9637 2.00000 160 -1.9410 2.00000 161 -1.4970 0.00000 162 -0.2763 0.00000 163 0.0094 0.00000 164 0.3673 0.00000 165 1.0375 0.00000 166 1.2693 0.00000 167 1.5275 0.00000 168 1.8520 0.00000 169 1.9767 0.00000 170 1.9933 0.00000 171 2.0063 0.00000 172 2.2474 0.00000 173 2.4715 0.00000 174 2.5191 0.00000 175 2.7164 0.00000 176 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----------------------------------------------------------------------------------------------- 0.472E+00 0.293E+02 0.158E+03 0.104E-11 0.178E-12 -.347E-11 -.432E+00 -.293E+02 -.158E+03 -.336E-01 0.366E-01 -.174E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97029 9.78122 15.13914 0.002526 -0.011483 0.000997 3.36505 4.83093 15.13914 0.002526 -0.011483 0.000997 6.96372 9.14266 21.23027 -0.017623 -0.011287 -0.005062 3.35848 4.19237 21.23027 -0.017623 -0.011287 -0.005062 3.26054 8.20090 19.01081 0.011347 0.028048 0.005457 3.80213 1.49846 12.62602 -0.011688 0.022421 0.021871 6.86578 3.25061 19.01081 0.011347 0.028048 0.005457 0.19690 6.44875 12.62602 -0.011688 0.022421 0.021871 0.90256 2.46690 18.78845 0.000308 -0.015705 -0.004400 6.30376 7.37341 12.28948 0.009176 -0.007101 -0.000919 4.50780 7.41719 18.78845 0.000308 -0.015705 -0.004400 2.69852 2.42311 12.28948 0.009176 -0.007101 -0.000919 3.34210 8.74720 20.48270 -0.005216 0.008315 0.023450 3.89510 0.32827 11.78831 0.009090 -0.016064 -0.018155 6.94734 3.79691 20.48270 -0.005216 0.008315 0.023450 0.28987 5.27856 11.78831 0.009090 -0.016064 -0.018155 3.12507 9.34885 18.14383 -0.015124 0.007461 -0.012719 3.55378 0.99633 14.10173 0.009193 0.002882 -0.003832 6.73031 4.39856 18.14383 -0.015124 0.007461 -0.012719 -0.05146 5.94663 14.10173 0.009193 0.002882 -0.003832 2.10043 7.27999 18.95200 -0.006850 -0.015704 0.014528 5.09810 2.27331 12.69519 0.012726 0.000681 0.003049 5.70567 2.32969 18.95200 -0.006850 -0.015704 0.014528 1.49286 7.22361 12.69519 0.012726 0.000681 0.003049 1.09724 0.58739 16.60010 -0.001072 -0.001821 -0.010359 5.43045 8.78662 14.18693 0.008354 0.009393 0.028608 4.70247 5.53769 16.60010 -0.001072 -0.001821 -0.010359 1.82522 3.83632 14.18693 0.008354 0.009393 0.028608 1.82445 5.18484 16.60882 0.000395 -0.017257 -0.008809 4.90605 4.56725 13.92696 -0.002322 -0.006827 -0.010431 5.42968 0.23455 16.60882 0.000395 -0.017257 -0.008809 1.30082 9.51754 13.92696 -0.002322 -0.006827 -0.010431 0.50907 7.70292 15.88920 0.022869 0.020585 0.030989 6.72185 1.87891 14.61415 0.022362 -0.000683 0.034742 4.11431 2.75262 15.88920 0.022869 0.020585 0.030989 3.11662 6.82920 14.61415 0.022362 -0.000683 0.034742 1.28373 0.59555 20.65425 0.022673 -0.029216 0.000222 1.26738 7.88709 22.00049 0.003795 0.019715 -0.000794 4.88896 5.54584 20.65425 0.022673 -0.029216 0.000222 4.87261 2.93679 22.00049 0.003795 0.019715 -0.000794 1.78603 5.51120 20.77764 -0.006124 -0.022714 0.008597 1.85744 2.91323 21.98462 0.017713 -0.007629 0.001947 5.39126 0.56091 20.77764 -0.006124 -0.022714 0.008597 5.46268 7.86353 21.98462 0.017713 -0.007629 0.001947 3.44779 5.11783 23.16151 0.010734 -0.020384 0.005676 3.32492 3.38038 19.40308 0.001218 0.000130 0.007309 7.05303 0.16754 23.16151 0.010734 -0.020384 0.005676 6.93016 8.33067 19.40308 0.001218 0.000130 0.007309 0.93157 1.34165 17.19254 0.000238 0.010908 0.005760 5.75917 8.24845 13.35341 0.004669 -0.009586 -0.012606 4.53680 6.29194 17.19254 0.000238 0.010908 0.005760 2.15393 3.29816 13.35341 0.004669 -0.009586 -0.012606 1.84164 0.08881 16.98874 -0.004341 0.002823 0.000856 4.74260 9.43244 13.88416 -0.002101 -0.003245 -0.008578 5.44688 5.03911 16.98874 -0.004341 0.002823 0.000856 1.13736 4.48214 13.88416 -0.002101 -0.003245 -0.008578 1.10007 4.62142 16.27713 0.011555 -0.000368 0.005029 5.74834 5.11211 13.94356 0.012522 -0.001921 -0.009198 4.70531 9.57171 16.27713 0.011555 -0.000368 0.005029 2.14310 0.16182 13.94356 0.012522 -0.001921 -0.009198 1.45136 6.09773 16.52297 0.003029 0.001057 0.006750 4.99129 3.82060 13.26286 0.004756 0.008296 0.008087 5.05659 1.14744 16.52297 0.003029 0.001057 0.006750 1.38606 8.77089 13.26286 0.004756 0.008296 0.008087 1.38559 7.91010 15.48782 -0.001811 -0.003860 0.002362 6.11031 1.98784 13.78467 -0.016234 0.005787 -0.021282 4.99083 2.95980 15.48782 -0.001811 -0.003860 0.002362 2.50507 6.93814 13.78467 -0.016234 0.005787 -0.021282 0.15359 7.02743 15.17917 -0.006880 -0.019307 -0.022044 0.34026 2.36231 14.40053 0.001972 -0.002653 0.001459 3.75883 2.07714 15.17917 -0.006880 -0.019307 -0.022044 3.94549 7.31261 14.40053 0.001972 -0.002653 0.001459 1.12672 1.18456 19.85316 0.003110 -0.000558 0.002753 1.23483 6.95110 21.66577 -0.007698 -0.009642 -0.001867 4.73196 6.13485 19.85316 0.003110 -0.000558 0.002753 4.84006 2.00080 21.66577 -0.007698 -0.009642 -0.001867 2.10783 0.06791 20.46078 -0.027276 0.008007 -0.007377 2.10789 8.20555 21.56454 -0.002176 -0.000772 0.001174 5.71307 5.01821 20.46078 -0.027276 0.008007 -0.007377 5.71313 3.25526 21.56454 -0.002176 -0.000772 0.001174 0.97710 4.96606 20.55850 -0.014146 -0.003666 -0.014987 1.00725 3.21964 21.57342 -0.013610 0.013629 -0.017053 4.58233 0.01577 20.55850 -0.014146 -0.003666 -0.014987 4.61249 8.16994 21.57342 -0.013610 0.013629 -0.017053 1.95278 6.10600 19.96476 -0.003710 0.011623 -0.027111 1.85992 1.96749 21.68334 0.000176 0.014574 0.017584 5.55801 1.15570 19.96476 -0.003710 0.011623 -0.027111 5.46515 6.91779 21.68334 0.000176 0.014574 0.017584 2.76993 5.76684 23.41605 -0.013488 0.015795 -0.010642 2.50309 3.17062 18.89991 -0.009899 0.005035 -0.004544 6.37516 0.81655 23.41605 -0.013488 0.015795 -0.010642 6.10833 8.12091 18.89991 -0.009899 0.005035 -0.004544 -0.10785 9.41342 23.87936 -0.013414 0.014094 -0.003990 0.50675 7.98341 18.91767 -0.003703 0.008193 -0.002497 3.49739 4.46313 23.87936 -0.013414 0.014094 -0.003990 4.11198 3.03312 18.91767 -0.003703 0.008193 -0.002497 ----------------------------------------------------------------------------------- total drift: 0.006240 -0.002869 0.000909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7762472684 eV energy without entropy= -504.7762472684 energy(sigma->0) = -504.77624727 d Force = 0.2271060E-04[-0.148E-04, 0.602E-04] d Energy = 0.1019952E-04 0.125E-04 d Force = 0.2049765E+01[ 0.205E+01, 0.205E+01] d Ewald = 0.2049765E+01 0.371E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1061425E-03 (-0.5309460E-02) number of electron 320.0000021 magnetization augmentation part 24.2965753 magnetization free energy = -0.499464901766E+03 energy without entropy= -0.499464901766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1020834E-03 (-0.1126131E-03) number of electron 320.0000021 magnetization augmentation part 24.2966697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 0.9403 free energy = -0.499465003850E+03 energy without entropy= -0.499465003850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6926384E-05 (-0.2049815E-05) number of electron 320.0000021 magnetization augmentation part 24.2966697 magnetization free energy = -0.499464996923E+03 energy without entropy= -0.499464996923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6030 4 -44.6030 5-100.0507 6 -96.0435 7-100.0507 8 -96.0435 9 -79.8219 10 -75.7055 11 -79.8219 12 -75.7055 13 -80.1499 14 -75.3193 15 -80.1499 16 -75.3193 17 -79.3791 18 -76.1799 19 -79.3791 20 -76.1799 21 -79.7362 22 -75.9427 23 -79.7362 24 -75.9427 25 -78.5498 26 -77.0983 27 -78.5498 28 -77.0983 29 -78.3693 30 -76.6897 31 -78.3693 32 -76.6897 33 -77.5416 34 -77.2923 35 -77.5416 36 -77.2923 37 -80.7477 38 -80.7190 39 -80.7477 40 -80.7190 41 -80.7014 42 -80.5397 43 -80.7014 44 -80.5397 45 -81.6432 46 -79.8740 47 -81.6432 48 -79.8740 49 -42.4826 50 -39.3826 51 -42.4826 52 -39.3826 53 -42.3281 54 -40.5583 55 -42.3281 56 -40.5583 57 -42.2600 58 -39.8403 59 -42.2600 60 -39.8403 61 -41.7832 62 -39.7951 63 -41.7832 64 -39.7951 65 -41.3771 66 -39.7659 67 -41.3771 68 -39.7659 69 -40.0237 70 -41.0147 71 -40.0237 72 -41.0147 73 -43.7451 74 -44.1620 75 -43.7451 76 -44.1620 77 -44.0912 78 -44.1049 79 -44.0912 80 -44.1049 81 -44.0308 82 -44.0895 83 -44.0308 84 -44.0895 85 -43.4475 86 -43.9957 87 -43.4475 88 -43.9957 89 -45.4999 90 -43.2611 91 -45.4999 92 -43.2611 93 -45.4645 94 -43.2138 95 -45.4645 96 -43.2138 E-fermi : -1.7207 XC(G=0): -4.2380 alpha+bet : -3.1374 Fermi energy: -1.7207187942 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4996 2.00000 2 -28.4816 2.00000 3 -26.3452 2.00000 4 -26.3360 2.00000 5 -25.7081 2.00000 6 -25.6131 2.00000 7 -25.5143 2.00000 8 -25.4314 2.00000 9 -25.3958 2.00000 10 -25.1707 2.00000 11 -25.0477 2.00000 12 -25.0003 2.00000 13 -24.5954 2.00000 14 -24.5883 2.00000 15 -24.4543 2.00000 16 -24.4319 2.00000 17 -24.3628 2.00000 18 -24.3441 2.00000 19 -24.2971 2.00000 20 -24.2835 2.00000 21 -24.1160 2.00000 22 -24.0156 2.00000 23 -23.3051 2.00000 24 -23.2816 2.00000 25 -23.1049 2.00000 26 -23.1043 2.00000 27 -22.1692 2.00000 28 -22.1689 2.00000 29 -21.8479 2.00000 30 -21.8388 2.00000 31 -21.6380 2.00000 32 -21.5543 2.00000 33 -21.3382 2.00000 34 -21.2235 2.00000 35 -20.3927 2.00000 36 -20.3290 2.00000 37 -20.3003 2.00000 38 -20.2709 2.00000 39 -20.1152 2.00000 40 -20.0386 2.00000 41 -14.8126 2.00000 42 -14.4160 2.00000 43 -14.2069 2.00000 44 -14.1841 2.00000 45 -13.8432 2.00000 46 -13.7125 2.00000 47 -13.4502 2.00000 48 -13.1129 2.00000 49 -12.9410 2.00000 50 -12.8212 2.00000 51 -12.8127 2.00000 52 -12.7947 2.00000 53 -12.5780 2.00000 54 -12.5488 2.00000 55 -12.0435 2.00000 56 -11.8289 2.00000 57 -11.7472 2.00000 58 -11.6130 2.00000 59 -11.5608 2.00000 60 -11.3222 2.00000 61 -11.2941 2.00000 62 -11.2014 2.00000 63 -11.0124 2.00000 64 -10.8108 2.00000 65 -10.8052 2.00000 66 -10.7198 2.00000 67 -10.6903 2.00000 68 -10.6636 2.00000 69 -10.5750 2.00000 70 -10.4529 2.00000 71 -10.3875 2.00000 72 -10.2193 2.00000 73 -10.1539 2.00000 74 -10.0721 2.00000 75 -10.0282 2.00000 76 -10.0119 2.00000 77 -9.9885 2.00000 78 -9.7925 2.00000 79 -9.7628 2.00000 80 -9.7323 2.00000 81 -9.7269 2.00000 82 -9.6441 2.00000 83 -9.5911 2.00000 84 -9.5143 2.00000 85 -9.1905 2.00000 86 -8.8747 2.00000 87 -8.7352 2.00000 88 -8.6830 2.00000 89 -8.4871 2.00000 90 -8.4777 2.00000 91 -8.4707 2.00000 92 -8.3468 2.00000 93 -8.3358 2.00000 94 -8.2994 2.00000 95 -8.1948 2.00000 96 -8.1504 2.00000 97 -8.0802 2.00000 98 -8.0745 2.00000 99 -7.9487 2.00000 100 -7.9456 2.00000 101 -7.8881 2.00000 102 -7.8854 2.00000 103 -7.8698 2.00000 104 -7.8476 2.00000 105 -7.8027 2.00000 106 -7.7958 2.00000 107 -7.7322 2.00000 108 -7.7169 2.00000 109 -7.6996 2.00000 110 -7.5045 2.00000 111 -7.4865 2.00000 112 -7.4604 2.00000 113 -7.4352 2.00000 114 -7.3064 2.00000 115 -7.1439 2.00000 116 -6.9411 2.00000 117 -6.8232 2.00000 118 -6.7927 2.00000 119 -6.7779 2.00000 120 -6.7212 2.00000 121 -6.6979 2.00000 122 -6.6610 2.00000 123 -6.4925 2.00000 124 -6.4860 2.00000 125 -6.3361 2.00000 126 -6.3243 2.00000 127 -6.2125 2.00000 128 -6.1983 2.00000 129 -6.1526 2.00000 130 -6.0644 2.00000 131 -6.0144 2.00000 132 -5.9538 2.00000 133 -5.3758 2.00000 134 -5.2938 2.00000 135 -5.2896 2.00000 136 -5.1883 2.00000 137 -5.0172 2.00000 138 -4.9525 2.00000 139 -4.8441 2.00000 140 -4.7755 2.00000 141 -4.4981 2.00000 142 -4.4917 2.00000 143 -4.4335 2.00000 144 -4.2867 2.00000 145 -4.2773 2.00000 146 -4.1557 2.00000 147 -3.9393 2.00000 148 -3.9159 2.00000 149 -3.8306 2.00000 150 -3.8144 2.00000 151 -3.7161 2.00000 152 -3.6945 2.00000 153 -3.6041 2.00000 154 -3.4499 2.00000 155 -2.4703 2.00000 156 -2.4044 2.00000 157 -2.2612 2.00000 158 -2.1583 2.00000 159 -1.9637 2.00000 160 -1.9410 2.00000 161 -1.4968 0.00000 162 -0.2763 0.00000 163 0.0095 0.00000 164 0.3680 0.00000 165 1.0381 0.00000 166 1.2684 0.00000 167 1.5278 0.00000 168 1.8498 0.00000 169 1.9765 0.00000 170 1.9932 0.00000 171 2.0060 0.00000 172 2.2459 0.00000 173 2.4718 0.00000 174 2.5176 0.00000 175 2.7162 0.00000 176 2.7968 0.00000 177 2.8844 0.00000 178 2.9690 0.00000 179 3.0028 0.00000 180 3.0308 0.00000 181 3.0332 0.00000 182 3.1869 0.00000 183 3.2151 0.00000 184 3.2990 0.00000 185 3.4027 0.00000 186 3.5103 0.00000 187 3.5595 0.00000 188 3.7506 0.00000 189 3.7574 0.00000 190 3.8087 0.00000 191 3.8156 0.00000 192 3.9615 0.00000 193 4.1441 0.00000 194 4.1456 0.00000 195 4.1512 0.00000 196 4.2345 0.00000 197 4.3088 0.00000 198 4.4694 0.00000 199 4.5162 0.00000 200 4.6318 0.00000 201 4.7295 0.00000 202 4.9630 0.00000 203 4.9842 0.00000 204 5.0375 0.00000 205 5.1763 0.00000 206 5.2543 0.00000 207 5.2743 0.00000 208 5.3086 0.00000 209 5.3188 0.00000 210 5.3680 0.00000 211 5.4776 0.00000 212 5.5180 0.00000 213 5.5580 0.00000 214 5.5857 0.00000 215 5.6386 0.00000 216 5.6462 0.00000 217 5.7532 0.00000 218 5.7898 0.00000 219 5.8259 0.00000 220 5.8880 0.00000 221 5.8982 0.00000 222 5.9625 0.00000 223 5.9742 0.00000 224 6.0691 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4929 2.00000 2 -28.4839 2.00000 3 -26.3425 2.00000 4 -26.3379 2.00000 5 -25.6895 2.00000 6 -25.6441 2.00000 7 -25.4904 2.00000 8 -25.4506 2.00000 9 -25.3501 2.00000 10 -25.2382 2.00000 11 -25.0403 2.00000 12 -25.0174 2.00000 13 -24.6520 2.00000 14 -24.6400 2.00000 15 -24.4479 2.00000 16 -24.4366 2.00000 17 -24.4069 2.00000 18 -24.3931 2.00000 19 -24.1855 2.00000 20 -24.1551 2.00000 21 -24.0943 2.00000 22 -24.0192 2.00000 23 -23.3002 2.00000 24 -23.2883 2.00000 25 -23.1050 2.00000 26 -23.1047 2.00000 27 -22.1661 2.00000 28 -22.1656 2.00000 29 -21.8755 2.00000 30 -21.8741 2.00000 31 -21.5939 2.00000 32 -21.5517 2.00000 33 -21.3007 2.00000 34 -21.2465 2.00000 35 -20.3734 2.00000 36 -20.3363 2.00000 37 -20.3050 2.00000 38 -20.2953 2.00000 39 -20.0901 2.00000 40 -20.0521 2.00000 41 -14.7870 2.00000 42 -14.6108 2.00000 43 -14.2015 2.00000 44 -14.1896 2.00000 45 -13.8467 2.00000 46 -13.7658 2.00000 47 -13.3067 2.00000 48 -13.2464 2.00000 49 -13.0648 2.00000 50 -13.0090 2.00000 51 -12.7618 2.00000 52 -12.7296 2.00000 53 -12.5473 2.00000 54 -12.4849 2.00000 55 -11.9550 2.00000 56 -11.9021 2.00000 57 -11.5771 2.00000 58 -11.5070 2.00000 59 -11.4655 2.00000 60 -11.2687 2.00000 61 -11.2419 2.00000 62 -11.2064 2.00000 63 -10.9641 2.00000 64 -10.8406 2.00000 65 -10.8154 2.00000 66 -10.7654 2.00000 67 -10.6975 2.00000 68 -10.6282 2.00000 69 -10.5573 2.00000 70 -10.4647 2.00000 71 -10.2763 2.00000 72 -10.2021 2.00000 73 -10.0989 2.00000 74 -10.0600 2.00000 75 -10.0279 2.00000 76 -10.0087 2.00000 77 -9.9781 2.00000 78 -9.9547 2.00000 79 -9.7888 2.00000 80 -9.7770 2.00000 81 -9.6733 2.00000 82 -9.5877 2.00000 83 -9.5685 2.00000 84 -9.4895 2.00000 85 -9.1376 2.00000 86 -8.8951 2.00000 87 -8.8035 2.00000 88 -8.6997 2.00000 89 -8.5625 2.00000 90 -8.5472 2.00000 91 -8.3809 2.00000 92 -8.3525 2.00000 93 -8.2954 2.00000 94 -8.2648 2.00000 95 -8.1867 2.00000 96 -8.1175 2.00000 97 -8.0837 2.00000 98 -8.0789 2.00000 99 -8.0355 2.00000 100 -8.0117 2.00000 101 -7.9929 2.00000 102 -7.9571 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----------------------------------------------------------------------------------------------- 0.403E+00 0.292E+02 0.158E+03 -.860E-12 -.146E-12 -.198E-11 -.372E+00 -.293E+02 -.158E+03 -.358E-01 0.282E-01 -.876E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97071 9.78099 15.13909 0.002047 -0.010262 0.003238 3.36547 4.83069 15.13909 0.002047 -0.010262 0.003238 6.96332 9.14282 21.23010 -0.016222 -0.011734 -0.003192 3.35808 4.19253 21.23010 -0.016222 -0.011734 -0.003192 3.26050 8.20112 19.01090 0.000639 0.020217 0.004070 3.80248 1.49871 12.62609 -0.005813 0.006140 0.016606 6.86574 3.25083 19.01090 0.000639 0.020217 0.004070 0.19725 6.44900 12.62609 -0.005813 0.006140 0.016606 0.90217 2.46677 18.78850 0.007558 -0.011191 -0.004969 6.30425 7.37354 12.28955 0.005240 -0.002439 -0.002029 4.50740 7.41707 18.78850 0.007558 -0.011191 -0.004969 2.69902 2.42325 12.28955 0.005240 -0.002439 -0.002029 3.34172 8.74708 20.48293 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5.46501 6.91782 21.68373 0.000759 0.015742 0.017801 2.76954 5.76755 23.41502 -0.006442 0.008624 -0.011387 2.50289 3.17095 18.89981 -0.007670 0.005304 -0.002868 6.37478 0.81725 23.41502 -0.006442 0.008624 -0.011387 6.10813 8.12124 18.89981 -0.007670 0.005304 -0.002868 -0.10889 9.41405 23.87956 -0.012914 0.007697 0.003033 0.50640 7.98336 18.91758 -0.001104 0.007841 -0.002650 3.49635 4.46375 23.87956 -0.012914 0.007697 0.003033 4.11163 3.03307 18.91758 -0.001104 0.007841 -0.002650 ----------------------------------------------------------------------------------- total drift: -0.004349 -0.003892 -0.000844 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7766317435 eV energy without entropy= -504.7766317435 energy(sigma->0) = -504.77663174 d Force = 0.3849139E-03[ 0.348E-03, 0.422E-03] d Energy = 0.3844752E-03 0.439E-06 d Force =-0.2762201E+01[-0.276E+01,-0.276E+01] d Ewald =-0.2762201E+01-0.381E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000384 1 .order -0.000385 -0.000422 -0.000348 (g-gl).g = 0.227E-02 g.g = 0.210E-02 gl.gl = 0.183E-02 g(Force) = 0.210E-02 g(Stress)= 0.000E+00 ortho = 0.103E-03 gamma = 1.24162 trial = 0.18891 opt step = 0.75562 (harmonic = 1.08294) maximal distance =0.00281612 next E = -504.777456 (d E = -0.00121) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6545498E-03 (-0.4708736E-01) number of electron 320.0000022 magnetization augmentation part 24.2960580 magnetization free energy = -0.499464349300E+03 energy without entropy= -0.499464349300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8612647E-03 (-0.9647130E-03) number of electron 320.0000022 magnetization augmentation part 24.2963163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 0.9750 free energy = -0.499465210565E+03 energy without entropy= -0.499465210565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5643713E-04 (-0.1868124E-04) number of electron 320.0000022 magnetization augmentation part 24.2962318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 0.9624 1.9124 free energy = -0.499465154127E+03 energy without entropy= -0.499465154127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6733157E-05 (-0.1365305E-04) number of electron 320.0000022 magnetization augmentation part 24.2961015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 2.2202 1.0152 1.0152 free energy = -0.499465147394E+03 energy without entropy= -0.499465147394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6196606E-06 (-0.2281613E-05) number of electron 320.0000022 magnetization augmentation part 24.2961015 magnetization free energy = -0.499465148014E+03 energy without entropy= -0.499465148014E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6471 2 -41.6471 3 -44.6001 4 -44.6001 5-100.0521 6 -96.0466 7-100.0521 8 -96.0466 9 -79.8243 10 -75.7138 11 -79.8243 12 -75.7138 13 -80.1526 14 -75.3172 15 -80.1526 16 -75.3172 17 -79.3845 18 -76.1827 19 -79.3845 20 -76.1827 21 -79.7300 22 -75.9457 23 -79.7300 24 -75.9457 25 -78.5497 26 -77.1039 27 -78.5497 28 -77.1039 29 -78.3712 30 -76.6929 31 -78.3712 32 -76.6929 33 -77.5416 34 -77.2936 35 -77.5416 36 -77.2936 37 -80.7488 38 -80.7146 39 -80.7488 40 -80.7146 41 -80.6991 42 -80.5371 43 -80.6991 44 -80.5371 45 -81.6403 46 -79.8762 47 -81.6403 48 -79.8762 49 -42.4818 50 -39.3903 51 -42.4818 52 -39.3903 53 -42.3253 54 -40.5614 55 -42.3253 56 -40.5614 57 -42.2661 58 -39.8415 59 -42.2661 60 -39.8415 61 -41.7850 62 -39.7995 63 -41.7850 64 -39.7995 65 -41.3795 66 -39.7655 67 -41.3795 68 -39.7655 69 -40.0221 70 -41.0199 71 -40.0221 72 -41.0199 73 -43.7482 74 -44.1556 75 -43.7482 76 -44.1556 77 -44.0979 78 -44.0999 79 -44.0979 80 -44.0999 81 -44.0362 82 -44.0812 83 -44.0362 84 -44.0812 85 -43.4365 86 -43.9944 87 -43.4365 88 -43.9944 89 -45.4898 90 -43.2613 91 -45.4898 92 -43.2613 93 -45.4692 94 -43.2169 95 -45.4692 96 -43.2169 E-fermi : -1.7197 XC(G=0): -4.2340 alpha+bet : -3.1374 Fermi energy: 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-.604E+01 0.536E+02 -.246E+03 0.664E+01 -.594E+02 0.252E+03 -.613E+00 0.580E+01 -.615E+01 0.176E-04 -.143E-03 -.178E-03 -.329E+02 0.226E+02 -.656E+01 0.393E+02 -.253E+02 0.267E+01 -.632E+01 0.273E+01 0.385E+01 -.523E-04 -.772E-05 -.397E-03 -.604E+01 0.536E+02 -.246E+03 0.664E+01 -.594E+02 0.252E+03 -.613E+00 0.580E+01 -.615E+01 0.176E-04 -.143E-03 -.178E-03 -.329E+02 0.226E+02 -.656E+01 0.393E+02 -.253E+02 0.267E+01 -.632E+01 0.273E+01 0.385E+01 -.523E-04 -.772E-05 -.397E-03 ----------------------------------------------------------------------------------------------- 0.216E+00 0.292E+02 0.158E+03 -.142E-12 0.284E-12 0.337E-12 -.204E+00 -.291E+02 -.158E+03 -.146E-02 -.882E-02 -.922E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97196 9.78027 15.13892 0.001452 -0.006196 0.010802 3.36673 4.82998 15.13892 0.001452 -0.006196 0.010802 6.96212 9.14330 21.22958 -0.013114 -0.013016 0.002978 3.35688 4.19300 21.22958 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18.95241 -0.016818 0.002425 0.009421 1.49517 7.22324 12.69568 0.007193 0.004295 0.000572 1.09860 0.58798 16.59915 0.010247 0.001178 0.005458 5.43229 8.78674 14.18750 -0.004926 0.015459 0.018280 4.70383 5.53828 16.59915 0.010247 0.001178 0.005458 1.82705 3.83644 14.18750 -0.004926 0.015459 0.018280 1.82475 5.18184 16.60959 0.021826 0.014487 0.000402 4.90689 4.56771 13.92684 0.014980 0.002555 -0.015719 5.42998 0.23155 16.60959 0.021826 0.014487 0.000402 1.30166 9.51801 13.92684 0.014980 0.002555 -0.015719 0.51028 7.70254 15.88991 0.011811 0.016194 0.035057 6.72239 1.87938 14.61574 0.008983 -0.016074 0.035024 4.11552 2.75224 15.88991 0.011811 0.016194 0.035057 3.11716 6.82968 14.61574 0.008983 -0.016074 0.035024 1.28308 0.59595 20.65463 0.006432 -0.021045 0.007398 1.26536 7.88746 21.99905 0.010181 -0.003760 -0.005711 4.88831 5.54625 20.65463 0.006432 -0.021045 0.007398 4.87059 2.93717 21.99905 0.010181 -0.003760 -0.005711 1.78382 5.51055 20.77668 0.027549 0.008113 -0.003009 1.85654 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----------------------------------------------------------------------------------- total drift: 0.009939 0.002669 0.001758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7773201997 eV energy without entropy= -504.7773201997 energy(sigma->0) = -504.77732020 d Force = 0.6960995E-03[ 0.348E-03, 0.104E-02] d Energy = 0.6884561E-03 0.764E-05 d Force =-0.8280400E+01[-0.828E+01,-0.829E+01] d Ewald =-0.8280400E+01 0.917E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3898524E-03 (-0.1180501E-01) number of electron 320.0000023 magnetization augmentation part 24.2958417 magnetization free energy = -0.499464757542E+03 energy without entropy= -0.499464757542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2247032E-03 (-0.2463495E-03) number of electron 320.0000023 magnetization augmentation part 24.2959708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 0.9813 free energy = -0.499464982245E+03 energy without entropy= -0.499464982245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1321487E-04 (-0.4683691E-05) number of electron 320.0000023 magnetization augmentation part 24.2959288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 0.9636 1.9701 free energy = -0.499464969030E+03 energy without entropy= -0.499464969030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7486124E-06 (-0.3893579E-05) number of electron 320.0000023 magnetization augmentation part 24.2959288 magnetization free energy = -0.499464968282E+03 energy without entropy= -0.499464968282E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6483 2 -41.6483 3 -44.5985 4 -44.5985 5-100.0528 6 -96.0483 7-100.0528 8 -96.0483 9 -79.8260 10 -75.7194 11 -79.8260 12 -75.7194 13 -80.1532 14 -75.3169 15 -80.1532 16 -75.3169 17 -79.3862 18 -76.1845 19 -79.3862 20 -76.1845 21 -79.7277 22 -75.9456 23 -79.7277 24 -75.9456 25 -78.5500 26 -77.1065 27 -78.5500 28 -77.1065 29 -78.3719 30 -76.6952 31 -78.3719 32 -76.6952 33 -77.5420 34 -77.2946 35 -77.5420 36 -77.2946 37 -80.7488 38 -80.7124 39 -80.7488 40 -80.7124 41 -80.6984 42 -80.5359 43 -80.6984 44 -80.5359 45 -81.6388 46 -79.8771 47 -81.6388 48 -79.8771 49 -42.4815 50 -39.3945 51 -42.4815 52 -39.3945 53 -42.3243 54 -40.5629 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0.177E-03 -.322E-03 ----------------------------------------------------------------------------------------------- 0.103E+00 0.291E+02 0.158E+03 -.568E-13 -.576E-12 0.661E-11 -.138E+00 -.291E+02 -.158E+03 0.229E-01 0.581E-02 -.779E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97259 9.77992 15.13884 0.001427 -0.004154 0.014779 3.36736 4.82962 15.13884 0.001427 -0.004154 0.014779 6.96152 9.14354 21.22932 -0.011217 -0.013609 0.006338 3.35628 4.19324 21.22932 -0.011217 -0.013609 0.006338 3.26031 8.20210 19.01135 -0.053858 -0.016329 0.000249 3.80407 1.49982 12.62639 0.030923 -0.068084 -0.004081 6.86555 3.25181 19.01135 -0.053858 -0.016329 0.000249 0.19883 6.45012 12.62639 0.030923 -0.068084 -0.004081 0.90039 2.46623 18.78870 0.046873 0.008938 -0.009432 6.30649 7.37415 12.28983 -0.016210 0.020118 -0.007291 4.50562 7.41652 18.78870 0.046873 0.008938 -0.009432 2.70125 2.42385 12.28983 -0.016210 0.020118 -0.007291 3.33998 8.74655 20.48395 0.010417 0.016012 0.002116 3.89653 0.32854 11.78807 0.003477 0.033847 0.021469 6.94521 3.79625 20.48395 0.010417 0.016012 0.002116 0.29129 5.27883 11.78807 0.003477 0.033847 0.021469 3.12229 9.34982 18.14380 0.006859 -0.011833 0.016583 3.55627 0.99734 14.10227 -0.000737 -0.001558 -0.008674 6.72752 4.39952 18.14380 0.006859 -0.011833 0.016583 -0.04897 5.94764 14.10227 -0.000737 -0.001558 -0.008674 2.10152 7.27859 18.95257 -0.021617 0.009075 0.007189 5.10127 2.27281 12.69587 -0.000243 0.006154 -0.001306 5.70675 2.32829 18.95257 -0.021617 0.009075 0.007189 1.49603 7.22311 12.69587 -0.000243 0.006154 -0.001306 1.09910 0.58821 16.59880 0.013564 0.001445 0.012162 5.43297 8.78678 14.18772 -0.011216 0.017295 0.014519 4.70434 5.53850 16.59880 0.013564 0.001445 0.012162 1.82774 3.83649 14.18772 -0.011216 0.017295 0.014519 1.82486 5.18072 16.60988 0.029707 0.028304 0.003085 4.90721 4.56789 13.92679 0.020721 0.005900 -0.017771 5.43010 0.23043 16.60988 0.029707 0.028304 0.003085 1.30197 9.51818 13.92679 0.020721 0.005900 -0.017771 0.51074 7.70239 15.89018 0.007309 0.015105 0.036197 6.72259 1.87956 14.61633 0.004275 -0.022353 0.033442 4.11597 2.75210 15.89018 0.007309 0.015105 0.036197 3.11736 6.82986 14.61633 0.004275 -0.022353 0.033442 1.28284 0.59611 20.65478 0.001482 -0.018355 0.009614 1.26460 7.88760 21.99851 0.013616 -0.012702 -0.007279 4.88807 5.54640 20.65478 0.001482 -0.018355 0.009614 4.86984 2.93731 21.99851 0.013616 -0.012702 -0.007279 1.78300 5.51031 20.77633 0.041941 0.019906 -0.006731 1.85620 2.91438 21.98420 -0.016133 -0.008476 -0.012812 5.38823 0.56001 20.77633 0.041941 0.019906 -0.006731 5.46143 7.86467 21.98420 -0.016133 -0.008476 -0.012812 3.44608 5.11846 23.16119 -0.027667 0.054369 -0.028370 3.32407 3.38064 19.40344 -0.020229 -0.005872 -0.012395 7.05132 0.16817 23.16119 -0.027667 0.054369 -0.028370 6.92930 8.33094 19.40344 -0.020229 -0.005872 -0.012395 0.93299 1.34175 17.19236 -0.006553 0.007246 -0.003914 5.76092 8.24867 13.35423 0.008141 -0.011318 -0.011588 4.53823 6.29205 17.19236 -0.006553 0.007246 -0.003914 2.15569 3.29837 13.35423 0.008141 -0.011318 -0.011588 1.84340 0.09013 16.98924 -0.017330 0.003406 -0.011213 4.74495 9.43237 13.88365 0.006567 -0.009769 -0.001263 5.44863 5.04042 16.98924 -0.017330 0.003406 -0.011213 1.13972 4.48207 13.88365 0.006567 -0.009769 -0.001263 1.10253 4.61860 16.27390 -0.021278 -0.018589 -0.008590 5.75011 5.11246 13.94310 -0.000429 -0.006710 -0.004201 4.70777 9.56889 16.27390 -0.021278 -0.018589 -0.008590 2.14487 0.16217 13.94310 -0.000429 -0.006710 -0.004201 1.45252 6.09463 16.52656 0.008206 -0.023570 0.006391 4.99358 3.82133 13.26310 0.003091 0.001481 0.005020 5.05775 1.14433 16.52656 0.008206 -0.023570 0.006391 1.38835 8.77162 13.26310 0.003091 0.001481 0.005020 1.38834 7.90732 15.49102 0.013185 -0.000050 -0.003776 6.11117 1.98600 13.78587 -0.008341 0.016369 -0.015952 4.99358 2.95702 15.49102 0.013185 -0.000050 -0.003776 2.50594 6.93629 13.78587 -0.008341 0.016369 -0.015952 0.15598 7.02617 15.18001 -0.006110 -0.013840 -0.020969 0.34144 2.36129 14.40233 0.009933 0.005810 -0.004744 3.76121 2.07587 15.18001 -0.006110 -0.013840 -0.020969 3.94668 7.31159 14.40233 0.009933 0.005810 -0.004744 1.12593 1.18670 19.85530 -0.002773 0.003997 -0.008233 1.23185 6.95027 21.66590 -0.010752 0.014755 0.001137 4.73116 6.13700 19.85530 -0.002773 0.003997 -0.008233 4.83708 1.99997 21.66590 -0.010752 0.014755 0.001137 2.10597 0.06927 20.45937 -0.006744 -0.007579 -0.004642 2.10537 8.20411 21.56120 -0.006671 0.004080 0.006182 5.71120 5.01956 20.45937 -0.006744 -0.007579 -0.004642 5.71061 3.25382 21.56120 -0.006671 0.004080 0.006182 0.97509 4.96552 20.55808 -0.046472 -0.021585 -0.021420 1.00519 3.21934 21.57134 0.015883 0.005121 -0.000913 4.58033 0.01523 20.55808 -0.046472 -0.021585 -0.021420 4.61043 8.16963 21.57134 0.015883 0.005121 -0.000913 1.95105 6.10498 19.96195 -0.008776 0.001905 0.002831 1.85912 1.96769 21.68551 0.002773 0.023212 0.019757 5.55628 1.15468 19.96195 -0.008776 0.001905 0.002831 5.46435 6.91799 21.68551 0.002773 0.023212 0.019757 2.76781 5.77071 23.41040 0.023793 -0.022073 -0.016461 2.50199 3.17244 18.89935 0.002078 0.007055 0.004432 6.37305 0.82042 23.41040 0.023793 -0.022073 -0.016461 6.10723 8.12274 18.89935 0.002078 0.007055 0.004432 -0.11357 9.41687 23.88045 -0.014306 -0.018506 0.033461 0.50482 7.98314 18.91716 0.009420 0.006008 -0.002934 3.49167 4.46658 23.88045 -0.014306 -0.018506 0.033461 4.11006 3.03285 18.91716 0.009420 0.006008 -0.002934 ----------------------------------------------------------------------------------- total drift: -0.012680 0.001230 -0.008173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7774073663 eV energy without entropy= -504.7774073663 energy(sigma->0) = -504.77740737 d Force = 0.6504555E-04[-0.436E-04, 0.174E-03] d Energy = 0.8716661E-04-0.221E-04 d Force =-0.4130690E+01[-0.413E+01,-0.413E+01] d Ewald =-0.4130691E+01 0.856E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.9339854E-04 (-0.4277698E-02) number of electron 320.0000023 magnetization augmentation part 24.2955470 magnetization free energy = -0.499465062429E+03 energy without entropy= -0.499465062429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8697205E-04 (-0.9559304E-04) number of electron 320.0000023 magnetization augmentation part 24.2955997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 0.9870 free energy = -0.499465149401E+03 energy without entropy= -0.499465149401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5361195E-05 (-0.2096988E-05) number of electron 320.0000023 magnetization augmentation part 24.2955997 magnetization free energy = -0.499465144040E+03 energy without entropy= -0.499465144040E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6487 2 -41.6487 3 -44.5976 4 -44.5976 5-100.0531 6 -96.0494 7-100.0531 8 -96.0494 9 -79.8243 10 -75.7178 11 -79.8243 12 -75.7178 13 -80.1544 14 -75.3194 15 -80.1544 16 -75.3194 17 -79.3881 18 -76.1859 19 -79.3881 20 -76.1859 21 -79.7276 22 -75.9482 23 -79.7276 24 -75.9482 25 -78.5499 26 -77.1079 27 -78.5499 28 -77.1079 29 -78.3732 30 -76.6959 31 -78.3732 32 -76.6959 33 -77.5413 34 -77.2954 35 -77.5413 36 -77.2954 37 -80.7484 38 -80.7111 39 -80.7484 40 -80.7111 41 -80.6963 42 -80.5354 43 -80.6963 44 -80.5354 45 -81.6376 46 -79.8775 47 -81.6376 48 -79.8775 49 -42.4809 50 -39.3942 51 -42.4809 52 -39.3942 53 -42.3255 54 -40.5645 55 -42.3255 56 -40.5645 57 -42.2688 58 -39.8444 59 -42.2688 60 -39.8444 61 -41.7862 62 -39.8041 63 -41.7862 64 -39.8041 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----------------------------------------------------------------------------------------------- 0.101E+00 0.290E+02 0.158E+03 0.213E-13 -.217E-12 0.197E-11 -.462E-01 -.290E+02 -.158E+03 -.519E-01 -.428E-01 -.171E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97297 9.77969 15.13885 0.001630 -0.003283 0.016408 3.36774 4.82940 15.13885 0.001630 -0.003283 0.016408 6.96112 9.14362 21.22919 -0.009903 -0.013508 0.007333 3.35588 4.19333 21.22919 -0.009903 -0.013508 0.007333 3.26006 8.20223 19.01144 -0.046508 -0.023956 -0.000501 3.80450 1.49977 12.62643 0.024084 -0.052402 -0.000527 6.86530 3.25194 19.01144 -0.046508 -0.023956 -0.000501 0.19927 6.45007 12.62643 0.024084 -0.052402 -0.000527 0.90022 2.46616 18.78871 0.041443 0.014971 -0.008073 6.30686 7.37435 12.28985 -0.007767 0.016825 -0.005370 4.50545 7.41645 18.78871 0.041443 0.014971 -0.008073 2.70163 2.42405 12.28985 -0.007767 0.016825 -0.005370 3.33967 8.74650 20.48416 0.010404 0.015958 -0.000828 3.89677 0.32872 11.78812 0.005458 0.025716 0.015975 6.94491 3.79621 20.48416 0.010404 0.015958 -0.000828 0.29154 5.27901 11.78812 0.005458 0.025716 0.015975 3.12187 9.34993 18.14386 0.006533 -0.012296 0.018666 3.55667 0.99750 14.10232 0.000695 -0.001972 -0.007570 6.72710 4.39963 18.14386 0.006533 -0.012296 0.018666 -0.04857 5.94780 14.10232 0.000695 -0.001972 -0.007570 2.10160 7.27840 18.95269 -0.026055 0.009629 0.005771 5.10178 2.27276 12.69598 0.002025 0.003744 -0.000143 5.70684 2.32810 18.95269 -0.026055 0.009629 0.005771 1.49655 7.22305 12.69598 0.002025 0.003744 -0.000143 1.09946 0.58834 16.59864 0.012718 0.004910 0.011309 5.43333 8.78688 14.18790 -0.008984 0.014919 0.011168 4.70469 5.53864 16.59864 0.012718 0.004910 0.011309 1.82810 3.83659 14.18790 -0.008984 0.014919 0.011168 1.82505 5.18017 16.61006 0.025987 0.017772 0.001721 4.90748 4.56801 13.92670 0.021808 0.007968 -0.016985 5.43028 0.22987 16.61006 0.025987 0.017772 0.001721 1.30224 9.51831 13.92670 0.021808 0.007968 -0.016985 0.51104 7.70237 15.89048 0.006967 0.010711 0.031228 6.72273 1.87958 14.61682 0.003438 -0.020785 0.029353 4.11627 2.75207 15.89048 0.006967 0.010711 0.031228 3.11750 6.82988 14.61682 0.003438 -0.020785 0.029353 1.28270 0.59613 20.65490 -0.003963 -0.013838 0.008087 1.26421 7.88763 21.99816 0.010591 -0.013547 -0.006571 4.88793 5.54642 20.65490 -0.003963 -0.013838 0.008087 4.86945 2.93734 21.99816 0.010591 -0.013547 -0.006571 1.78267 5.51024 20.77609 0.034701 0.016550 -0.010780 1.85593 2.91453 21.98408 -0.018013 -0.002954 -0.011377 5.38791 0.55995 20.77609 0.034701 0.016550 -0.010780 5.46117 7.86482 21.98408 -0.018013 -0.002954 -0.011377 3.44570 5.11878 23.16103 -0.022805 0.043814 -0.024533 3.32385 3.38066 19.40345 -0.017585 -0.006065 -0.012950 7.05093 0.16848 23.16103 -0.022805 0.043814 -0.024533 6.92908 8.33096 19.40345 -0.017585 -0.006065 -0.012950 0.93320 1.34180 17.19231 -0.007363 0.006940 -0.004765 5.76124 8.24866 13.35432 0.008882 -0.011584 -0.010100 4.53843 6.29210 17.19231 -0.007363 0.006940 -0.004765 2.15600 3.29836 13.35432 0.008882 -0.011584 -0.010100 1.84361 0.09035 16.98927 -0.015235 0.001013 -0.010547 4.74536 9.43232 13.88357 0.005645 -0.008670 -0.000539 5.44884 5.04065 16.98927 -0.015235 0.001013 -0.010547 1.14012 4.48202 13.88357 0.005645 -0.008670 -0.000539 1.10284 4.61807 16.27335 -0.016313 -0.014047 -0.006130 5.75039 5.11249 13.94301 -0.000474 -0.006121 -0.003682 4.70808 9.56836 16.27335 -0.016313 -0.014047 -0.006130 2.14515 0.16220 13.94301 -0.000474 -0.006121 -0.003682 1.45274 6.09403 16.52717 0.006824 -0.021052 0.005697 4.99396 3.82145 13.26316 0.002922 -0.000577 0.003125 5.05797 1.14374 16.52717 0.006824 -0.021052 0.005697 1.38873 8.77175 13.26316 0.002922 -0.000577 0.003125 1.38884 7.90687 15.49153 0.012776 0.000113 -0.003208 6.11128 1.98577 13.78600 -0.005430 0.016877 -0.011277 4.99407 2.95657 15.49153 0.012776 0.000113 -0.003208 2.50604 6.93606 13.78600 -0.005430 0.016877 -0.011277 0.15634 7.02591 15.18006 -0.004400 -0.009562 -0.017009 0.34168 2.36115 14.40260 0.007372 0.004609 -0.004054 3.76157 2.07561 15.18006 -0.004400 -0.009562 -0.017009 3.94691 7.31145 14.40260 0.007372 0.004609 -0.004054 1.12579 1.18707 19.85562 -0.003483 0.003233 -0.007524 1.23133 6.95019 21.66593 -0.010837 0.014737 0.000071 4.73102 6.13736 19.85562 -0.003483 0.003233 -0.007524 4.83656 1.99990 21.66593 -0.010837 0.014737 0.000071 2.10564 0.06945 20.45913 -0.002826 -0.010439 -0.004267 2.10494 8.20390 21.56069 -0.005322 0.005264 0.005924 5.71087 5.01975 20.45913 -0.002826 -0.010439 -0.004267 5.71018 3.25360 21.56069 -0.005322 0.005264 0.005924 0.97458 4.96535 20.55793 -0.041021 -0.017730 -0.019545 1.00493 3.21931 21.57100 0.016654 0.004524 -0.000250 4.57982 0.01506 20.55793 -0.041021 -0.017730 -0.019545 4.61016 8.16960 21.57100 0.016654 0.004524 -0.000250 1.95073 6.10482 19.96151 -0.009066 0.000965 0.006151 1.85900 1.96782 21.68594 0.002683 0.018793 0.018029 5.55597 1.15452 19.96151 -0.009066 0.000965 0.006151 5.46423 6.91811 21.68594 0.002683 0.018793 0.018029 2.76757 5.77125 23.40942 0.018257 -0.017200 -0.013521 2.50182 3.17277 18.89928 -0.000447 0.006094 0.003045 6.37280 0.82095 23.40942 0.018257 -0.017200 -0.013521 6.10706 8.12306 18.89928 -0.000447 0.006094 0.003045 -0.11455 9.41736 23.88077 -0.015068 -0.011604 0.025711 0.50455 7.98313 18.91706 0.008370 0.006543 -0.002145 3.49069 4.46706 23.88077 -0.015068 -0.011604 0.025711 4.10978 3.03283 18.91706 0.008370 0.006543 -0.002145 ----------------------------------------------------------------------------------- total drift: 0.003336 0.000928 0.000456 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7777253448 eV energy without entropy= -504.7777253448 energy(sigma->0) = -504.77772534 d Force = 0.3063480E-03[ 0.293E-03, 0.320E-03] d Energy = 0.3179785E-03-0.116E-04 d Force =-0.2967158E+01[-0.297E+01,-0.297E+01] d Ewald =-0.2967158E+01-0.180E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000318 1 .order -0.000306 -0.000320 -0.000293 (g-gl).g = 0.428E-02 g.g = 0.419E-02 gl.gl = 0.210E-02 g(Force) = 0.419E-02 g(Stress)= 0.000E+00 ortho =-0.154E-03 gamma = 2.03539 trial = 0.08252 opt step = 0.33006 (harmonic = 0.96885) maximal distance =0.00242187 next E = -504.779286 (d E = -0.00188) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5034562E-03 (-0.3807231E-01) number of electron 320.0000024 magnetization augmentation part 24.2945502 magnetization free energy = -0.499464645945E+03 energy without entropy= -0.499464645945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7357747E-03 (-0.8160231E-03) number of electron 320.0000024 magnetization augmentation part 24.2947506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 1.0119 free energy = -0.499465381719E+03 energy without entropy= -0.499465381719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4309764E-04 (-0.1613356E-04) number of electron 320.0000024 magnetization augmentation part 24.2946881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 1.0046 1.8095 free energy = -0.499465338622E+03 energy without entropy= -0.499465338622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3070178E-05 (-0.1128370E-04) number of electron 320.0000024 magnetization augmentation part 24.2945979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 2.1774 1.0626 1.0626 free energy = -0.499465335551E+03 energy without entropy= -0.499465335551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2834349E-06 (-0.2457862E-05) number of electron 320.0000024 magnetization augmentation part 24.2945979 magnetization free energy = -0.499465335835E+03 energy without entropy= -0.499465335835E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6490 2 -41.6490 3 -44.5929 4 -44.5929 5-100.0532 6 -96.0548 7-100.0532 8 -96.0548 9 -79.8191 10 -75.7180 11 -79.8191 12 -75.7180 13 -80.1552 14 -75.3295 15 -80.1552 16 -75.3295 17 -79.3915 18 -76.1917 19 -79.3915 20 -76.1917 21 -79.7274 22 -75.9530 23 -79.7274 24 -75.9530 25 -78.5482 26 -77.1118 27 -78.5482 28 -77.1118 29 -78.3739 30 -76.6995 31 -78.3739 32 -76.6995 33 -77.5388 34 -77.2944 35 -77.5388 36 -77.2944 37 -80.7447 38 -80.7067 39 -80.7447 40 -80.7067 41 -80.6899 42 -80.5333 43 -80.6899 44 -80.5333 45 -81.6338 46 -79.8765 47 -81.6338 48 -79.8765 49 -42.4779 50 -39.3938 51 -42.4779 52 -39.3938 53 -42.3263 54 -40.5713 55 -42.3263 56 -40.5713 57 -42.2638 58 -39.8498 59 -42.2638 60 -39.8498 61 -41.7917 62 -39.8104 63 -41.7917 64 -39.8104 65 -41.3794 66 -39.7567 67 -41.3794 68 -39.7567 69 -40.0106 70 -41.0225 71 -40.0106 72 -41.0225 73 -43.7427 74 -44.1485 75 -43.7427 76 -44.1485 77 -44.1059 78 -44.0927 79 -44.1059 80 -44.0927 81 -44.0261 82 -44.0720 83 -44.0261 84 -44.0720 85 -43.4208 86 -43.9977 87 -43.4208 88 -43.9977 89 -45.4874 90 -43.2621 91 -45.4874 92 -43.2621 93 -45.4568 94 -43.2176 95 -45.4568 96 -43.2176 E-fermi : -1.7171 XC(G=0): -4.2266 alpha+bet : -3.1374 Fermi energy: -1.7171149830 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4977 2.00000 2 -28.4797 2.00000 3 -26.3341 2.00000 4 -26.3249 2.00000 5 -25.6999 2.00000 6 -25.6028 2.00000 7 -25.5110 2.00000 8 -25.4255 2.00000 9 -25.3881 2.00000 10 -25.1610 2.00000 11 -25.0406 2.00000 12 -24.9917 2.00000 13 -24.5977 2.00000 14 -24.5909 2.00000 15 -24.4632 2.00000 16 -24.4408 2.00000 17 -24.3550 2.00000 18 -24.3418 2.00000 19 -24.2984 2.00000 20 -24.2808 2.00000 21 -24.1212 2.00000 22 -24.0176 2.00000 23 -23.3044 2.00000 24 -23.2809 2.00000 25 -23.1080 2.00000 26 -23.1074 2.00000 27 -22.1652 2.00000 28 -22.1645 2.00000 29 -21.8468 2.00000 30 -21.8375 2.00000 31 -21.6507 2.00000 32 -21.5672 2.00000 33 -21.3489 2.00000 34 -21.2346 2.00000 35 -20.4012 2.00000 36 -20.3375 2.00000 37 -20.3104 2.00000 38 -20.2822 2.00000 39 -20.1262 2.00000 40 -20.0494 2.00000 41 -14.8156 2.00000 42 -14.4188 2.00000 43 -14.2002 2.00000 44 -14.1776 2.00000 45 -13.8396 2.00000 46 -13.7088 2.00000 47 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289124 Edisp (eV): -5.31301 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 78726.09553 79164.36563-85662.70289 -390.10865 381.57788 326.28406 Hartree 83517.37673 83869.37647-77900.78940 -204.86672 185.92336 189.58273 E(xc) -1470.83609 -1470.07480 -1473.80550 -0.84324 1.03089 0.88418 Local ************************159198.66278 561.79010 -528.39664 -489.14502 n-local -843.02272 -835.34950 -857.23275 -3.14375 0.59711 1.14402 augment 207.42111 208.60873 219.96781 2.12594 -2.53138 -1.63833 Kinetic 6072.66293 6076.09258 6265.79313 35.33216 -37.70465 -28.28991 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70250 -6.43922 -5.80802 0.07506 -0.13427 0.00041 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-.574E+01 0.534E+02 -.246E+03 0.631E+01 -.592E+02 0.252E+03 -.582E+00 0.577E+01 -.615E+01 -.228E-04 -.117E-03 0.134E-03 -.330E+02 0.226E+02 -.647E+01 0.393E+02 -.254E+02 0.259E+01 -.631E+01 0.274E+01 0.386E+01 -.401E-04 -.283E-04 -.507E-03 -.574E+01 0.534E+02 -.246E+03 0.631E+01 -.592E+02 0.252E+03 -.582E+00 0.577E+01 -.615E+01 -.228E-04 -.117E-03 0.134E-03 -.330E+02 0.226E+02 -.647E+01 0.393E+02 -.254E+02 0.259E+01 -.631E+01 0.274E+01 0.386E+01 -.401E-04 -.283E-04 -.507E-03 ----------------------------------------------------------------------------------------------- -.969E-01 0.287E+02 0.158E+03 0.590E-12 0.647E-12 0.298E-11 0.114E+00 -.287E+02 -.158E+03 -.699E-02 -.955E-03 -.142E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97411 9.77901 15.13889 0.003665 -0.000372 0.022384 3.36887 4.82871 15.13889 0.003665 -0.000372 0.022384 6.95992 9.14388 21.22880 -0.005834 -0.012889 0.010198 3.35468 4.19359 21.22880 -0.005834 -0.012889 0.010198 3.25931 8.20262 19.01170 -0.022740 -0.046116 -0.001668 3.80581 1.49962 12.62656 0.006581 -0.000369 0.012685 6.86454 3.25232 19.01170 -0.022740 -0.046116 -0.001668 0.20058 6.44992 12.62656 0.006581 -0.000369 0.012685 0.89972 2.46594 18.78871 0.027871 0.036200 -0.004144 6.30800 7.37495 12.28993 0.012252 0.001922 0.001857 4.50496 7.41624 18.78871 0.027871 0.036200 -0.004144 2.70276 2.42465 12.28993 0.012252 0.001922 0.001857 3.33876 8.74637 20.48478 0.013898 0.016323 -0.013042 3.89750 0.32925 11.78826 0.008944 -0.000068 0.000575 6.94400 3.79608 20.48478 0.013898 0.016323 -0.013042 0.29227 5.27955 11.78826 0.008944 -0.000068 0.000575 3.12060 9.35025 18.14404 0.010658 -0.016762 0.026621 3.55787 0.99797 14.10248 -0.000027 -0.006389 -0.006286 6.72583 4.39996 18.14404 0.010658 -0.016762 0.026621 -0.04737 5.94827 14.10248 -0.000027 -0.006389 -0.006286 2.10187 7.27783 18.95305 -0.042020 0.013168 0.000325 5.10332 2.27259 12.69629 0.001344 -0.001046 -0.001790 5.70711 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5.70989 5.02032 20.45839 0.010001 -0.019461 -0.003231 5.70887 3.25295 21.55914 -0.001341 0.008707 0.004978 0.97305 4.96483 20.55747 -0.023822 -0.005902 -0.013415 1.00412 3.21922 21.56998 0.019108 0.002869 0.001841 4.57829 0.01454 20.55747 -0.023822 -0.005902 -0.013415 4.60935 8.16951 21.56998 0.019108 0.002869 0.001841 1.94979 6.10434 19.96017 -0.009528 -0.002600 0.017350 1.85864 1.96819 21.68723 0.002738 0.005656 0.013088 5.55502 1.15405 19.96017 -0.009528 -0.002600 0.017350 5.46388 6.91849 21.68723 0.002738 0.005656 0.013088 2.76683 5.77286 23.40648 0.001182 -0.001374 -0.005145 2.50131 3.17374 18.89907 -0.008263 0.003239 -0.001589 6.37206 0.82257 23.40648 0.001182 -0.001374 -0.005145 6.10655 8.12403 18.89907 -0.008263 0.003239 -0.001589 -0.11749 9.41881 23.88170 -0.018124 0.011022 0.001147 0.50373 7.98307 18.91678 0.004890 0.008282 0.000671 3.48774 4.46852 23.88170 -0.018124 0.011022 0.001147 4.10896 3.03277 18.91678 0.004890 0.008282 0.000671 ----------------------------------------------------------------------------------- total drift: 0.009908 0.001773 0.001454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7783412193 eV energy without entropy= -504.7783412193 energy(sigma->0) = -504.77834122 d Force = 0.6243340E-03[ 0.371E-03, 0.878E-03] d Energy = 0.6158744E-03 0.846E-05 d Force =-0.8897926E+01[-0.890E+01,-0.890E+01] d Ewald =-0.8897925E+01-0.306E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3948125E-02 (-0.1529889E+00) number of electron 320.0000024 magnetization augmentation part 24.2925393 magnetization free energy = -0.499461387426E+03 energy without entropy= -0.499461387426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3023477E-02 (-0.3318807E-02) number of electron 320.0000024 magnetization augmentation part 24.2930629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9991 0.9991 free energy = -0.499464410903E+03 energy without entropy= -0.499464410903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1801396E-03 (-0.6332006E-04) number of electron 320.0000024 magnetization augmentation part 24.2928286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 1.0061 1.7932 free energy = -0.499464230764E+03 energy without entropy= -0.499464230764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1979822E-04 (-0.4479588E-04) number of electron 320.0000024 magnetization augmentation part 24.2926039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 2.1424 1.0653 1.0653 free energy = -0.499464210965E+03 energy without entropy= -0.499464210965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1608860E-06 (-0.1014509E-04) number of electron 320.0000024 magnetization augmentation part 24.2926038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.4152 1.0688 1.0688 0.8381 free energy = -0.499464211126E+03 energy without entropy= -0.499464211126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1198496E-05 (-0.1144291E-05) number of electron 320.0000024 magnetization augmentation part 24.2926038 magnetization free energy = -0.499464212325E+03 energy without entropy= -0.499464212325E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5839 4 -44.5839 5-100.0530 6 -96.0642 7-100.0530 8 -96.0642 9 -79.8093 10 -75.7188 11 -79.8093 12 -75.7188 13 -80.1562 14 -75.3486 15 -80.1562 16 -75.3486 17 -79.3973 18 -76.2023 19 -79.3973 20 -76.2023 21 -79.7266 22 -75.9598 23 -79.7266 24 -75.9598 25 -78.5447 26 -77.1183 27 -78.5447 28 -77.1183 29 -78.3752 30 -76.7061 31 -78.3752 32 -76.7061 33 -77.5336 34 -77.2935 35 -77.5336 36 -77.2935 37 -80.7373 38 -80.6979 39 -80.7373 40 -80.6979 41 -80.6776 42 -80.5291 43 -80.6776 44 -80.5291 45 -81.6266 46 -79.8747 47 -81.6266 48 -79.8747 49 -42.4716 50 -39.3922 51 -42.4716 52 -39.3922 53 -42.3281 54 -40.5831 55 -42.3281 56 -40.5831 57 -42.2533 58 -39.8603 59 -42.2533 60 -39.8603 61 -41.8005 62 -39.8225 63 -41.8005 64 -39.8225 65 -41.3755 66 -39.7428 67 -41.3755 68 -39.7428 69 -39.9935 70 -41.0211 71 -39.9935 72 -41.0211 73 -43.7312 74 -44.1424 75 -43.7312 76 -44.1424 77 -44.1124 78 -44.0857 79 -44.1124 80 -44.0857 81 -44.0052 82 -44.0638 83 -44.0052 84 -44.0638 85 -43.4047 86 -44.0037 87 -43.4047 88 -44.0037 89 -45.4914 90 -43.2624 91 -45.4914 92 -43.2624 93 -45.4354 94 -43.2157 95 -45.4354 96 -43.2157 E-fermi : -1.7134 XC(G=0): -4.2266 alpha+bet : -3.1374 Fermi energy: -1.7134108222 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4929 2.00000 2 -28.4748 2.00000 3 -26.3250 2.00000 4 -26.3158 2.00000 5 -25.6926 2.00000 6 -25.5942 2.00000 7 -25.5040 2.00000 8 -25.4189 2.00000 9 -25.3827 2.00000 10 -25.1525 2.00000 11 -25.0337 2.00000 12 -24.9846 2.00000 13 -24.5960 2.00000 14 -24.5897 2.00000 15 -24.4717 2.00000 16 -24.4494 2.00000 17 -24.3435 2.00000 18 -24.3347 2.00000 19 -24.3007 2.00000 20 -24.2789 2.00000 21 -24.1209 2.00000 22 -24.0154 2.00000 23 -23.3029 2.00000 24 -23.2794 2.00000 25 -23.1063 2.00000 26 -23.1058 2.00000 27 -22.1563 2.00000 28 -22.1551 2.00000 29 -21.8405 2.00000 30 -21.8312 2.00000 31 -21.6560 2.00000 32 -21.5730 2.00000 33 -21.3576 2.00000 34 -21.2434 2.00000 35 -20.4105 2.00000 36 -20.3546 2.00000 37 -20.3124 2.00000 38 -20.2828 2.00000 39 -20.1418 2.00000 40 -20.0598 2.00000 41 -14.8150 2.00000 42 -14.4194 2.00000 43 -14.1932 2.00000 44 -14.1705 2.00000 45 -13.8322 2.00000 46 -13.7024 2.00000 47 -13.4398 2.00000 48 -13.1047 2.00000 49 -12.9248 2.00000 50 -12.8105 2.00000 51 -12.8016 2.00000 52 -12.7820 2.00000 53 -12.5679 2.00000 54 -12.5362 2.00000 55 -12.0347 2.00000 56 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cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78742.28253 79183.43686-85680.18124 -389.81847 381.40967 326.48112 Hartree 83535.71542 83888.15688-77919.86655 -204.68013 185.53183 189.76987 E(xc) -1470.81799 -1470.05193 -1473.76673 -0.84488 1.02728 0.88408 Local ************************159235.45006 560.98940 -527.80228 -489.64074 n-local -843.05366 -835.25138 -857.08072 -3.05082 0.63212 1.17697 augment 207.42071 208.59680 219.93770 2.15162 -2.52634 -1.63732 Kinetic 6072.97436 6075.95609 6265.22087 35.50657 -37.64300 -28.30123 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70540 -6.44410 -5.80798 0.07653 -0.13374 0.00124 ------------------------------------------------------------------------------------- Total 3.30641 1.21783 -3.35594 0.32982 0.49553 -1.26601 in kB 2.85410 1.05123 -2.89686 0.28470 0.42775 -1.09282 external pressure = 0.34 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 ----------------------------------------------------------------------------------------------- 0.340E+01 0.135E+01 0.145E+03 -.284E+01 -.792E+00 -.146E+03 -.550E+00 -.580E+00 0.151E+01 -.108E-03 -.155E-03 -.238E-02 0.340E+01 0.135E+01 0.145E+03 -.284E+01 -.792E+00 -.146E+03 -.550E+00 -.580E+00 0.151E+01 -.108E-03 -.155E-03 -.238E-02 -.232E+00 0.270E+00 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-.111E-03 -.856E-03 -.543E+01 0.532E+02 -.246E+03 0.596E+01 -.589E+02 0.252E+03 -.549E+00 0.573E+01 -.614E+01 -.185E-03 -.892E-04 0.308E-03 -.330E+02 0.227E+02 -.640E+01 0.393E+02 -.254E+02 0.251E+01 -.631E+01 0.274E+01 0.386E+01 0.707E-05 -.111E-03 -.856E-03 ----------------------------------------------------------------------------------------------- -.448E+00 0.282E+02 0.158E+03 0.256E-12 -.110E-12 0.955E-12 0.449E+00 -.282E+02 -.158E+03 0.295E-02 0.719E-02 -.213E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97638 9.77764 15.13895 0.007582 0.005439 0.034193 3.37114 4.82735 15.13895 0.007582 0.005439 0.034193 6.95752 9.14441 21.22803 0.002594 -0.011658 0.015741 3.35228 4.19411 21.22803 0.002594 -0.011658 0.015741 3.25780 8.20340 19.01223 0.024341 -0.089808 -0.004750 3.80843 1.49932 12.62682 -0.027336 0.102408 0.039517 6.86303 3.25310 19.01223 0.024341 -0.089808 -0.004750 0.20319 6.44962 12.62682 -0.027336 0.102408 0.039517 0.89873 2.46551 18.78873 0.003752 0.076657 0.003323 6.31026 7.37614 12.29009 0.046530 -0.025896 0.014035 4.50396 7.41580 18.78873 0.003752 0.076657 0.003323 2.70502 2.42585 12.29009 0.046530 -0.025896 0.014035 3.33695 8.74612 20.48604 0.020794 0.017024 -0.036964 3.89897 0.33032 11.78855 0.014957 -0.052308 -0.030926 6.94218 3.79582 20.48604 0.020794 0.017024 -0.036964 0.29373 5.28062 11.78855 0.014957 -0.052308 -0.030926 3.11806 9.35090 18.14441 0.019007 -0.025571 0.042437 3.56026 0.99892 14.10279 -0.001959 -0.014847 -0.003303 6.72330 4.40061 18.14441 0.019007 -0.025571 0.042437 -0.04497 5.94921 14.10279 -0.001959 -0.014847 -0.003303 2.10241 7.27669 18.95378 -0.072968 0.020365 -0.010211 5.10639 2.27225 12.69693 -0.006686 -0.012113 -0.003804 5.70764 2.32639 18.95378 -0.072968 0.020365 -0.010211 1.50115 7.22254 12.69693 -0.006686 -0.012113 -0.003804 1.10266 0.58958 16.59718 -0.010101 0.032303 0.010708 5.43660 8.78775 14.18957 -0.007216 -0.009026 -0.023875 4.70789 5.53987 16.59718 -0.010101 0.032303 0.010708 1.83136 3.83745 14.18957 -0.007216 -0.009026 -0.023875 1.82671 5.17518 16.61170 -0.005462 -0.040299 -0.012785 4.90990 4.56915 13.92582 0.020643 0.021423 -0.010831 5.43195 0.22488 16.61170 -0.005462 -0.040299 -0.012785 1.30466 9.51945 13.92582 0.020643 0.021423 -0.010831 0.51372 7.70214 15.89319 -0.012653 -0.030710 -0.022758 6.72396 1.87974 14.62120 -0.014692 -0.014348 -0.029047 4.11896 2.75185 15.89319 -0.012653 -0.030710 -0.022758 3.11873 6.83003 14.62120 -0.014692 -0.014348 -0.029047 1.28145 0.59628 20.65602 -0.050849 0.025635 -0.002322 1.26066 7.88792 21.99502 -0.002533 -0.024416 0.008366 4.88668 5.54658 20.65602 -0.050849 0.025635 -0.002322 4.86590 2.93763 21.99502 -0.002533 -0.024416 0.008366 1.77976 5.50965 20.77395 -0.013425 -0.007117 -0.044483 1.85354 2.91588 21.98300 -0.027635 0.038748 0.003832 5.38499 0.55936 20.77395 -0.013425 -0.007117 -0.044483 5.45878 7.86618 21.98300 -0.027635 0.038748 0.003832 3.44222 5.12164 23.15955 0.032537 -0.068704 0.022555 3.32188 3.38084 19.40353 0.019075 -0.009214 -0.019883 7.04745 0.17135 23.15955 0.032537 -0.068704 0.022555 6.92712 8.33113 19.40353 0.019075 -0.009214 -0.019883 0.93504 1.34222 17.19190 -0.012686 0.004045 -0.012658 5.76408 8.24857 13.35510 0.015889 -0.012666 0.004754 4.54027 6.29251 17.19190 -0.012686 0.004045 -0.012658 2.15885 3.29827 13.35510 0.015889 -0.012666 0.004754 1.84554 0.09238 16.98960 0.006694 -0.021040 -0.003105 4.74902 9.43187 13.88278 -0.000874 0.001051 0.006944 5.45077 5.04268 16.98960 0.006694 -0.021040 -0.003105 1.14378 4.48158 13.88278 -0.000874 0.001051 0.006944 1.10566 4.61330 16.26835 0.026266 0.024693 0.015205 5.75295 5.11276 13.94220 -0.000283 -0.000832 0.002432 4.71090 9.56360 16.26835 0.026266 0.024693 0.015205 2.14771 0.16246 13.94220 -0.000283 -0.000832 0.002432 1.45472 6.08867 16.53261 -0.004382 0.000110 0.000233 4.99740 3.82257 13.26369 0.002094 -0.019347 -0.012330 5.05996 1.13838 16.53261 -0.004382 0.000110 0.000233 1.39217 8.77287 13.26369 0.002094 -0.019347 -0.012330 1.39331 7.90282 15.49606 0.012372 0.000739 0.003212 6.11224 1.98367 13.78718 0.023409 0.021349 0.032412 4.99855 2.95253 15.49606 0.012372 0.000739 0.003212 2.50700 6.93396 13.78718 0.023409 0.021349 0.032412 0.15959 7.02357 15.18051 0.013919 0.031783 0.022719 0.34376 2.35988 14.40503 -0.012178 -0.005329 0.002564 3.76482 2.07327 15.18051 0.013919 0.031783 0.022719 3.94899 7.31018 14.40503 -0.012178 -0.005329 0.002564 1.12453 1.19033 19.85844 -0.008368 -0.002898 -0.001150 1.22661 6.94952 21.66616 -0.011052 0.015069 -0.008750 4.72976 6.14063 19.85844 -0.008368 -0.002898 -0.001150 4.83184 1.99922 21.66616 -0.011052 0.015069 -0.008750 2.10268 0.07115 20.45691 0.035634 -0.037288 -0.001272 2.10104 8.20194 21.55605 0.007094 0.015679 0.003296 5.70792 5.02145 20.45691 0.035634 -0.037288 -0.001272 5.70627 3.25165 21.55605 0.007094 0.015679 0.003296 0.97000 4.96379 20.55656 0.010123 0.017345 -0.001486 1.00250 3.21904 21.56795 0.024528 -0.000573 0.006133 4.57523 0.01350 20.55656 0.010123 0.017345 -0.001486 4.60773 8.16934 21.56795 0.024528 -0.000573 0.006133 1.94790 6.10340 19.95751 -0.010108 -0.009287 0.039333 1.85793 1.96894 21.68981 0.003081 -0.020470 0.003295 5.55313 1.15310 19.95751 -0.010108 -0.009287 0.039333 5.46317 6.91923 21.68981 0.003081 -0.020470 0.003295 2.76535 5.77609 23.40061 -0.031561 0.029048 0.011420 2.50029 3.17568 18.89863 -0.023235 -0.002408 -0.010460 6.37058 0.82580 23.40061 -0.031561 0.029048 0.011420 6.10553 8.12598 18.89863 -0.023235 -0.002408 -0.010460 -0.12339 9.42172 23.88356 -0.023109 0.055470 -0.047723 0.50208 7.98295 18.91621 -0.001565 0.011793 0.006217 3.48185 4.47143 23.88356 -0.023109 0.055470 -0.047723 4.10732 3.03266 18.91621 -0.001565 0.011793 0.006217 ----------------------------------------------------------------------------------- total drift: 0.003428 -0.001927 0.002350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7780543586 eV energy without entropy= -504.7780543586 energy(sigma->0) = -504.77805436 d Force =-0.2808184E-03[-0.130E-02, 0.741E-03] d Energy =-0.2868606E-03 0.604E-05 d Force =-0.1777987E+02[-0.178E+02,-0.178E+02] d Ewald =-0.1777987E+02 0.360E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1870780E-03 (-0.6210691E-01) number of electron 320.0000024 magnetization augmentation part 24.2940066 magnetization free energy = -0.499464024048E+03 energy without entropy= -0.499464024048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1220118E-02 (-0.1340859E-02) number of electron 320.0000024 magnetization augmentation part 24.2938862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9902 0.9902 free energy = -0.499465244167E+03 energy without entropy= -0.499465244167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7586613E-04 (-0.2618403E-04) number of electron 320.0000024 magnetization augmentation part 24.2938069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 1.0071 1.7808 free energy = -0.499465168301E+03 energy without entropy= -0.499465168301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8122530E-05 (-0.1840630E-04) number of electron 320.0000024 magnetization augmentation part 24.2939021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 2.1415 1.0588 1.0588 free energy = -0.499465160178E+03 energy without entropy= -0.499465160178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2510060E-06 (-0.4025824E-05) number of electron 320.0000024 magnetization augmentation part 24.2939021 magnetization free energy = -0.499465160429E+03 energy without entropy= -0.499465160429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6505 2 -41.6505 3 -44.5869 4 -44.5869 5-100.0511 6 -96.0607 7-100.0511 8 -96.0607 9 -79.8145 10 -75.7224 11 -79.8145 12 -75.7224 13 -80.1529 14 -75.3395 15 -80.1529 16 -75.3395 17 -79.3915 18 -76.1979 19 -79.3915 20 -76.1979 21 -79.7253 22 -75.9566 23 -79.7253 24 -75.9566 25 -78.5468 26 -77.1161 27 -78.5468 28 -77.1161 29 -78.3747 30 -76.7044 31 -78.3747 32 -76.7044 33 -77.5382 34 -77.2964 35 -77.5382 36 -77.2964 37 -80.7396 38 -80.7007 39 -80.7396 40 -80.7007 41 -80.6837 42 -80.5293 43 -80.6837 44 -80.5293 45 -81.6282 46 -79.8740 47 -81.6282 48 -79.8740 49 -42.4748 50 -39.3962 51 -42.4748 52 -39.3962 53 -42.3264 54 -40.5780 55 -42.3264 56 -40.5780 57 -42.2609 58 -39.8565 59 -42.2609 60 -39.8565 61 -41.7948 62 -39.8174 63 -41.7948 64 -39.8174 65 -41.3793 66 -39.7533 67 -41.3793 68 -39.7533 69 -40.0055 70 -41.0240 71 -40.0055 72 -41.0240 73 -43.7361 74 -44.1436 75 -43.7361 76 -44.1436 77 -44.1057 78 -44.0871 79 -44.1057 80 -44.0871 81 -44.0165 82 -44.0669 83 -44.0165 84 -44.0669 85 -43.4128 86 -43.9971 87 -43.4128 88 -43.9971 89 -45.4862 90 -43.2606 91 -45.4862 92 -43.2606 93 -45.4453 94 -43.2147 95 -45.4453 96 -43.2147 E-fermi : -1.7154 XC(G=0): -4.2325 alpha+bet : -3.1374 Fermi energy: -1.7154062337 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4941 2.00000 2 -28.4761 2.00000 3 -26.3278 2.00000 4 -26.3186 2.00000 5 -25.6948 2.00000 6 -25.5972 2.00000 7 -25.5061 2.00000 8 -25.4206 2.00000 9 -25.3837 2.00000 10 -25.1555 2.00000 11 -25.0358 2.00000 12 -24.9868 2.00000 13 -24.5952 2.00000 14 -24.5886 2.00000 15 -24.4691 2.00000 16 -24.4467 2.00000 17 -24.3491 2.00000 18 -24.3373 2.00000 19 -24.2975 2.00000 20 -24.2785 2.00000 21 -24.1189 2.00000 22 -24.0146 2.00000 23 -23.3036 2.00000 24 -23.2800 2.00000 25 -23.1078 2.00000 26 -23.1071 2.00000 27 -22.1632 2.00000 28 -22.1623 2.00000 29 -21.8464 2.00000 30 -21.8372 2.00000 31 -21.6550 2.00000 32 -21.5716 2.00000 33 -21.3545 2.00000 34 -21.2403 2.00000 35 -20.4077 2.00000 36 -20.3468 2.00000 37 -20.3136 2.00000 38 -20.2853 2.00000 39 -20.1346 2.00000 40 -20.0556 2.00000 41 -14.8134 2.00000 42 -14.4170 2.00000 43 -14.1947 2.00000 44 -14.1719 2.00000 45 -13.8348 2.00000 46 -13.7042 2.00000 47 -13.4419 2.00000 48 -13.1043 2.00000 49 -12.9259 2.00000 50 -12.8115 2.00000 51 -12.8023 2.00000 52 -12.7844 2.00000 53 -12.5681 2.00000 54 -12.5367 2.00000 55 -12.0354 2.00000 56 -11.8277 2.00000 57 -11.7442 2.00000 58 -11.6116 2.00000 59 -11.5552 2.00000 60 -11.3099 2.00000 61 -11.2797 2.00000 62 -11.1982 2.00000 63 -11.0208 2.00000 64 -10.8167 2.00000 65 -10.8127 2.00000 66 -10.7182 2.00000 67 -10.6911 2.00000 68 -10.6670 2.00000 69 -10.5676 2.00000 70 -10.4448 2.00000 71 -10.3764 2.00000 72 -10.2064 2.00000 73 -10.1464 2.00000 74 -10.0728 2.00000 75 -10.0148 2.00000 76 -9.9997 2.00000 77 -9.9865 2.00000 78 -9.7997 2.00000 79 -9.7705 2.00000 80 -9.7315 2.00000 81 -9.7239 2.00000 82 -9.6446 2.00000 83 -9.5840 2.00000 84 -9.5191 2.00000 85 -9.1916 2.00000 86 -8.8727 2.00000 87 -8.7432 2.00000 88 -8.6810 2.00000 89 -8.4781 2.00000 90 -8.4765 2.00000 91 -8.4672 2.00000 92 -8.3349 2.00000 93 -8.3285 2.00000 94 -8.2887 2.00000 95 -8.1933 2.00000 96 -8.1605 2.00000 97 -8.0917 2.00000 98 -8.0678 2.00000 99 -7.9402 2.00000 100 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-3.8302 2.00000 151 -3.7317 2.00000 152 -3.7108 2.00000 153 -3.6170 2.00000 154 -3.4629 2.00000 155 -2.4860 2.00000 156 -2.4207 2.00000 157 -2.2801 2.00000 158 -2.1770 2.00000 159 -1.9808 2.00000 160 -1.9580 2.00000 161 -1.4846 0.00000 162 -0.2646 0.00000 163 0.0198 0.00000 164 0.3808 0.00000 165 1.0509 0.00000 166 1.2760 0.00000 167 1.5420 0.00000 168 1.8633 0.00000 169 1.9842 0.00000 170 2.0057 0.00000 171 2.0091 0.00000 172 2.2610 0.00000 173 2.4844 0.00000 174 2.5266 0.00000 175 2.7180 0.00000 176 2.7763 0.00000 177 2.8804 0.00000 178 2.9754 0.00000 179 2.9984 0.00000 180 3.0306 0.00000 181 3.0440 0.00000 182 3.1953 0.00000 183 3.2255 0.00000 184 3.3057 0.00000 185 3.4192 0.00000 186 3.5070 0.00000 187 3.5724 0.00000 188 3.7652 0.00000 189 3.7655 0.00000 190 3.8202 0.00000 191 3.8229 0.00000 192 3.9641 0.00000 193 4.1386 0.00000 194 4.1565 0.00000 195 4.1646 0.00000 196 4.2487 0.00000 197 4.3130 0.00000 198 4.4788 0.00000 199 4.5415 0.00000 200 4.6406 0.00000 201 4.7386 0.00000 202 4.9884 0.00000 203 4.9982 0.00000 204 5.0580 0.00000 205 5.1728 0.00000 206 5.2638 0.00000 207 5.2884 0.00000 208 5.3180 0.00000 209 5.3289 0.00000 210 5.3715 0.00000 211 5.4930 0.00000 212 5.5229 0.00000 213 5.5656 0.00000 214 5.5838 0.00000 215 5.6422 0.00000 216 5.6489 0.00000 217 5.7652 0.00000 218 5.7927 0.00000 219 5.8253 0.00000 220 5.8944 0.00000 221 5.9011 0.00000 222 5.9693 0.00000 223 5.9804 0.00000 224 6.0744 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4875 2.00000 2 -28.4784 2.00000 3 -26.3251 2.00000 4 -26.3204 2.00000 5 -25.6760 2.00000 6 -25.6295 2.00000 7 -25.4809 2.00000 8 -25.4401 2.00000 9 -25.3379 2.00000 10 -25.2246 2.00000 11 -25.0276 2.00000 12 -25.0041 2.00000 13 -24.6448 2.00000 14 -24.6342 2.00000 15 -24.4627 2.00000 16 -24.4515 2.00000 17 -24.4092 2.00000 18 -24.3946 2.00000 19 -24.1808 2.00000 20 -24.1485 2.00000 21 -24.0943 2.00000 22 -24.0161 2.00000 23 -23.2987 2.00000 24 -23.2867 2.00000 25 -23.1079 2.00000 26 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-.563E+01 0.534E+02 -.246E+03 0.618E+01 -.591E+02 0.252E+03 -.570E+00 0.575E+01 -.615E+01 0.501E-05 0.137E-03 -.266E-03 -.330E+02 0.227E+02 -.645E+01 0.393E+02 -.254E+02 0.256E+01 -.631E+01 0.274E+01 0.386E+01 0.410E-04 0.285E-04 0.260E-03 -.563E+01 0.534E+02 -.246E+03 0.618E+01 -.591E+02 0.252E+03 -.570E+00 0.575E+01 -.615E+01 0.501E-05 0.137E-03 -.266E-03 -.330E+02 0.227E+02 -.645E+01 0.393E+02 -.254E+02 0.256E+01 -.631E+01 0.274E+01 0.386E+01 0.410E-04 0.285E-04 0.260E-03 ----------------------------------------------------------------------------------------------- -.244E+00 0.285E+02 0.158E+03 -.348E-12 0.924E-13 0.123E-12 0.225E+00 -.285E+02 -.158E+03 0.107E-01 0.191E-02 0.813E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97493 9.77851 15.13891 0.005492 0.001993 0.028254 3.36969 4.82822 15.13891 0.005492 0.001993 0.028254 6.95905 9.14407 21.22852 -0.002538 -0.012378 0.012816 3.35381 4.19378 21.22852 -0.002538 -0.012378 0.012816 3.25876 8.20290 19.01190 -0.005288 -0.062289 -0.001412 3.80676 1.49952 12.62665 -0.004633 0.037429 0.024400 6.86400 3.25261 19.01190 -0.005288 -0.062289 -0.001412 0.20152 6.44981 12.62665 -0.004633 0.037429 0.024400 0.89936 2.46578 18.78872 0.020563 0.050346 -0.002184 6.30882 7.37538 12.28999 0.021751 -0.007619 0.005134 4.50460 7.41608 18.78872 0.020563 0.050346 -0.002184 2.70358 2.42509 12.28999 0.021751 -0.007619 0.005134 3.33811 8.74628 20.48524 0.016582 0.016251 -0.022988 3.89803 0.32964 11.78837 0.010658 -0.020124 -0.011749 6.94334 3.79599 20.48524 0.016582 0.016251 -0.022988 0.29280 5.27993 11.78837 0.010658 -0.020124 -0.011749 3.11968 9.35049 18.14417 0.013730 -0.019580 0.031788 3.55873 0.99832 14.10259 -0.001043 -0.009733 -0.006659 6.72492 4.40019 18.14417 0.013730 -0.019580 0.031788 -0.04650 5.94861 14.10259 -0.001043 -0.009733 -0.006659 2.10207 7.27741 18.95331 -0.052985 0.015781 -0.003892 5.10443 2.27246 12.69652 -0.006460 -0.006556 -0.003033 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0.007495 0.002977 -0.029994 1.85456 2.91531 21.98346 -0.023612 0.021119 -0.002688 5.38623 0.55961 20.77486 0.007495 0.002977 -0.029994 5.45979 7.86560 21.98346 -0.023612 0.021119 -0.002688 3.44370 5.12042 23.16018 0.009290 -0.020885 0.001908 3.32272 3.38077 19.40350 0.003528 -0.007861 -0.017472 7.04893 0.17013 23.16018 0.009290 -0.020885 0.001908 6.92795 8.33106 19.40350 0.003528 -0.007861 -0.017472 0.93426 1.34204 17.19208 -0.010263 0.005489 -0.008864 5.76287 8.24860 13.35477 0.012822 -0.011802 -0.000997 4.53949 6.29233 17.19208 -0.010263 0.005489 -0.008864 2.15764 3.29831 13.35477 0.012822 -0.011802 -0.000997 1.84472 0.09152 16.98946 -0.002321 -0.011685 -0.005838 4.74746 9.43206 13.88311 0.002062 -0.002966 0.003956 5.44995 5.04181 16.98946 -0.002321 -0.011685 -0.005838 1.14223 4.48177 13.88311 0.002062 -0.002966 0.003956 1.10446 4.61533 16.27047 0.008330 0.008068 0.006549 5.75186 5.11264 13.94255 -0.000416 -0.003165 0.000075 4.70970 9.56562 16.27047 0.008330 0.008068 0.006549 2.14662 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0.004493 5.70917 5.02073 20.45785 0.019237 -0.025752 -0.002316 5.70793 3.25248 21.55802 0.001715 0.011244 0.004493 0.97195 4.96446 20.55714 -0.011309 0.002694 -0.008953 1.00353 3.21915 21.56924 0.021515 0.001492 0.003659 4.57718 0.01416 20.55714 -0.011309 0.002694 -0.008953 4.60876 8.16945 21.56924 0.021515 0.001492 0.003659 1.94910 6.10400 19.95921 -0.009712 -0.005144 0.025624 1.85839 1.96846 21.68817 0.002998 -0.003864 0.009695 5.55434 1.15371 19.95921 -0.009712 -0.005144 0.025624 5.46362 6.91876 21.68817 0.002998 -0.003864 0.009695 2.76629 5.77403 23.40435 -0.010512 0.009724 0.000662 2.50094 3.17444 18.89891 -0.013374 0.001245 -0.004441 6.37153 0.82374 23.40435 -0.010512 0.009724 0.000662 6.10618 8.12474 18.89891 -0.013374 0.001245 -0.004441 -0.11963 9.41987 23.88237 -0.020152 0.027182 -0.016264 0.50313 7.98303 18.91657 0.002705 0.009590 0.002915 3.48560 4.46957 23.88237 -0.020152 0.027182 -0.016264 4.10837 3.03273 18.91657 0.002705 0.009590 0.002915 ----------------------------------------------------------------------------------- total drift: -0.007510 -0.004118 -0.003011 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7784709429 eV energy without entropy= -504.7784709429 energy(sigma->0) = -504.77847094 d Force = 0.4268808E-03[ 0.234E-04, 0.830E-03] d Energy = 0.4165843E-03 0.103E-04 d Force = 0.1133061E+02[ 0.113E+02, 0.113E+02] d Ewald = 0.1133062E+02-0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1739654E-03 (-0.8664661E-02) number of electron 320.0000024 magnetization augmentation part 24.2940065 magnetization free energy = -0.499465334143E+03 energy without entropy= -0.499465334143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1621024E-03 (-0.1846916E-03) number of electron 320.0000024 magnetization augmentation part 24.2939539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.499465496246E+03 energy without entropy= -0.499465496246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1133505E-04 (-0.3894561E-05) number of electron 320.0000024 magnetization augmentation part 24.2939987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 1.0326 1.6522 free energy = -0.499465484911E+03 energy without entropy= -0.499465484911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1740518E-05 (-0.2661968E-05) number of electron 320.0000024 magnetization augmentation part 24.2939987 magnetization free energy = -0.499465483170E+03 energy without entropy= -0.499465483170E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6509 2 -41.6509 3 -44.5871 4 -44.5871 5-100.0521 6 -96.0606 7-100.0521 8 -96.0606 9 -79.8158 10 -75.7234 11 -79.8158 12 -75.7234 13 -80.1535 14 -75.3366 15 -80.1535 16 -75.3366 17 -79.3908 18 -76.1988 19 -79.3908 20 -76.1988 21 -79.7279 22 -75.9571 23 -79.7279 24 -75.9571 25 -78.5476 26 -77.1162 27 -78.5476 28 -77.1162 29 -78.3751 30 -76.7051 31 -78.3751 32 -76.7051 33 -77.5382 34 -77.2958 35 -77.5382 36 -77.2958 37 -80.7391 38 -80.7016 39 -80.7391 40 -80.7016 41 -80.6828 42 -80.5308 43 -80.6828 44 -80.5308 45 -81.6290 46 -79.8745 47 -81.6290 48 -79.8745 49 -42.4776 50 -39.3942 51 -42.4776 52 -39.3942 53 -42.3271 54 -40.5799 55 -42.3271 56 -40.5799 57 -42.2604 58 -39.8596 59 -42.2604 60 -39.8596 61 -41.7971 62 -39.8179 63 -41.7971 64 -39.8179 65 -41.3777 66 -39.7521 67 -41.3777 68 -39.7521 69 -40.0042 70 -41.0227 71 -40.0042 72 -41.0227 73 -43.7361 74 -44.1475 75 -43.7361 76 -44.1475 77 -44.1028 78 -44.0874 79 -44.1028 80 -44.0874 81 -44.0118 82 -44.0710 83 -44.0118 84 -44.0710 85 -43.4152 86 -43.9991 87 -43.4152 88 -43.9991 89 -45.4858 90 -43.2614 91 -45.4858 92 -43.2614 93 -45.4476 94 -43.2171 95 -45.4476 96 -43.2171 E-fermi : -1.7161 XC(G=0): -4.2356 alpha+bet : -3.1374 Fermi energy: -1.7160551243 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4951 2.00000 2 -28.4771 2.00000 3 -26.3287 2.00000 4 -26.3195 2.00000 5 -25.6953 2.00000 6 -25.5976 2.00000 7 -25.5056 2.00000 8 -25.4209 2.00000 9 -25.3853 2.00000 10 -25.1562 2.00000 11 -25.0365 2.00000 12 -24.9879 2.00000 13 -24.5960 2.00000 14 -24.5892 2.00000 15 -24.4690 2.00000 16 -24.4467 2.00000 17 -24.3509 2.00000 18 -24.3379 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2.00000 69 -10.5682 2.00000 70 -10.4458 2.00000 71 -10.3766 2.00000 72 -10.2072 2.00000 73 -10.1469 2.00000 74 -10.0718 2.00000 75 -10.0153 2.00000 76 -9.9995 2.00000 77 -9.9855 2.00000 78 -9.7997 2.00000 79 -9.7707 2.00000 80 -9.7316 2.00000 81 -9.7238 2.00000 82 -9.6438 2.00000 83 -9.5840 2.00000 84 -9.5194 2.00000 85 -9.1904 2.00000 86 -8.8732 2.00000 87 -8.7432 2.00000 88 -8.6813 2.00000 89 -8.4789 2.00000 90 -8.4771 2.00000 91 -8.4676 2.00000 92 -8.3355 2.00000 93 -8.3292 2.00000 94 -8.2893 2.00000 95 -8.1935 2.00000 96 -8.1608 2.00000 97 -8.0920 2.00000 98 -8.0682 2.00000 99 -7.9406 2.00000 100 -7.9402 2.00000 101 -7.8783 2.00000 102 -7.8745 2.00000 103 -7.8690 2.00000 104 -7.8574 2.00000 105 -7.7972 2.00000 106 -7.7919 2.00000 107 -7.7241 2.00000 108 -7.7124 2.00000 109 -7.6967 2.00000 110 -7.4936 2.00000 111 -7.4851 2.00000 112 -7.4640 2.00000 113 -7.4243 2.00000 114 -7.3175 2.00000 115 -7.1556 2.00000 116 -6.9451 2.00000 117 -6.8277 2.00000 118 -6.7994 2.00000 119 -6.7911 2.00000 120 -6.7393 2.00000 121 -6.6955 2.00000 122 -6.6588 2.00000 123 -6.5115 2.00000 124 -6.4921 2.00000 125 -6.3397 2.00000 126 -6.3242 2.00000 127 -6.2114 2.00000 128 -6.2057 2.00000 129 -6.1559 2.00000 130 -6.0816 2.00000 131 -6.0130 2.00000 132 -5.9519 2.00000 133 -5.3767 2.00000 134 -5.3008 2.00000 135 -5.2922 2.00000 136 -5.1925 2.00000 137 -5.0203 2.00000 138 -4.9562 2.00000 139 -4.8554 2.00000 140 -4.7867 2.00000 141 -4.5105 2.00000 142 -4.5038 2.00000 143 -4.4484 2.00000 144 -4.3022 2.00000 145 -4.2899 2.00000 146 -4.1712 2.00000 147 -3.9528 2.00000 148 -3.9295 2.00000 149 -3.8455 2.00000 150 -3.8300 2.00000 151 -3.7314 2.00000 152 -3.7104 2.00000 153 -3.6169 2.00000 154 -3.4633 2.00000 155 -2.4863 2.00000 156 -2.4212 2.00000 157 -2.2785 2.00000 158 -2.1757 2.00000 159 -1.9796 2.00000 160 -1.9568 2.00000 161 -1.4850 0.00000 162 -0.2654 0.00000 163 0.0192 0.00000 164 0.3807 0.00000 165 1.0506 0.00000 166 1.2741 0.00000 167 1.5425 0.00000 168 1.8606 0.00000 169 1.9832 0.00000 170 2.0043 0.00000 171 2.0084 0.00000 172 2.2601 0.00000 173 2.4839 0.00000 174 2.5246 0.00000 175 2.7161 0.00000 176 2.7781 0.00000 177 2.8812 0.00000 178 2.9729 0.00000 179 2.9975 0.00000 180 3.0290 0.00000 181 3.0424 0.00000 182 3.1918 0.00000 183 3.2256 0.00000 184 3.3033 0.00000 185 3.4192 0.00000 186 3.5060 0.00000 187 3.5680 0.00000 188 3.7601 0.00000 189 3.7625 0.00000 190 3.8190 0.00000 191 3.8214 0.00000 192 3.9634 0.00000 193 4.1388 0.00000 194 4.1543 0.00000 195 4.1636 0.00000 196 4.2450 0.00000 197 4.3103 0.00000 198 4.4738 0.00000 199 4.5328 0.00000 200 4.6385 0.00000 201 4.7383 0.00000 202 4.9825 0.00000 203 4.9983 0.00000 204 5.0537 0.00000 205 5.1734 0.00000 206 5.2625 0.00000 207 5.2830 0.00000 208 5.3179 0.00000 209 5.3207 0.00000 210 5.3713 0.00000 211 5.4892 0.00000 212 5.5222 0.00000 213 5.5633 0.00000 214 5.5830 0.00000 215 5.6367 0.00000 216 5.6462 0.00000 217 5.7637 0.00000 218 5.7914 0.00000 219 5.8245 0.00000 220 5.8921 0.00000 221 5.9004 0.00000 222 5.9677 0.00000 223 5.9746 0.00000 224 6.0738 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4885 2.00000 2 -28.4794 2.00000 3 -26.3260 2.00000 4 -26.3214 2.00000 5 -25.6765 2.00000 6 -25.6300 2.00000 7 -25.4807 2.00000 8 -25.4402 2.00000 9 -25.3392 2.00000 10 -25.2255 2.00000 11 -25.0285 2.00000 12 -25.0052 2.00000 13 -24.6464 2.00000 14 -24.6354 2.00000 15 -24.4626 2.00000 16 -24.4514 2.00000 17 -24.4091 2.00000 18 -24.3944 2.00000 19 -24.1823 2.00000 20 -24.1506 2.00000 21 -24.0942 2.00000 22 -24.0167 2.00000 23 -23.3001 2.00000 24 -23.2882 2.00000 25 -23.1085 2.00000 26 -23.1082 2.00000 27 -22.1586 2.00000 28 -22.1577 2.00000 29 -21.8744 2.00000 30 -21.8734 2.00000 31 -21.6097 2.00000 32 -21.5678 2.00000 33 -21.3179 2.00000 34 -21.2640 2.00000 35 -20.3870 2.00000 36 -20.3505 2.00000 37 -20.3198 2.00000 38 -20.3107 2.00000 39 -20.1094 2.00000 40 -20.0709 2.00000 41 -14.7872 2.00000 42 -14.6108 2.00000 43 -14.1897 2.00000 44 -14.1779 2.00000 45 -13.8373 2.00000 46 -13.7573 2.00000 47 -13.2982 2.00000 48 -13.2347 2.00000 49 -13.0571 2.00000 50 -13.0016 2.00000 51 -12.7511 2.00000 52 -12.7231 2.00000 53 -12.5416 2.00000 54 -12.4783 2.00000 55 -11.9509 2.00000 56 -11.9010 2.00000 57 -11.5745 2.00000 58 -11.5015 2.00000 59 -11.4624 2.00000 60 -11.2609 2.00000 61 -11.2316 2.00000 62 -11.2021 2.00000 63 -10.9721 2.00000 64 -10.8514 2.00000 65 -10.8183 2.00000 66 -10.7735 2.00000 67 -10.7028 2.00000 68 -10.6257 2.00000 69 -10.5453 2.00000 70 -10.4532 2.00000 71 -10.2674 2.00000 72 -10.1921 2.00000 73 -10.0892 2.00000 74 -10.0500 2.00000 75 -10.0179 2.00000 76 -10.0037 2.00000 77 -9.9762 2.00000 78 -9.9480 2.00000 79 -9.7955 2.00000 80 -9.7838 2.00000 81 -9.6712 2.00000 82 -9.5891 2.00000 83 -9.5655 2.00000 84 -9.4936 2.00000 85 -9.1406 2.00000 86 -8.9002 2.00000 87 -8.8004 2.00000 88 -8.6942 2.00000 89 -8.5589 2.00000 90 -8.5435 2.00000 91 -8.3700 2.00000 92 -8.3404 2.00000 93 -8.2921 2.00000 94 -8.2609 2.00000 95 -8.1829 2.00000 96 -8.1272 2.00000 97 -8.0911 2.00000 98 -8.0785 2.00000 99 -8.0315 2.00000 100 -8.0052 2.00000 101 -7.9826 2.00000 102 -7.9474 2.00000 103 -7.9071 2.00000 104 -7.8036 2.00000 105 -7.8009 2.00000 106 -7.7496 2.00000 107 -7.7309 2.00000 108 -7.6737 2.00000 109 -7.6232 2.00000 110 -7.5462 2.00000 111 -7.4714 2.00000 112 -7.4665 2.00000 113 -7.4361 2.00000 114 -7.4187 2.00000 115 -7.0912 2.00000 116 -7.0478 2.00000 117 -6.8511 2.00000 118 -6.8349 2.00000 119 -6.7295 2.00000 120 -6.7005 2.00000 121 -6.6827 2.00000 122 -6.6385 2.00000 123 -6.4324 2.00000 124 -6.4248 2.00000 125 -6.3358 2.00000 126 -6.3275 2.00000 127 -6.2905 2.00000 128 -6.1932 2.00000 129 -6.1802 2.00000 130 -6.1564 2.00000 131 -6.0714 2.00000 132 -6.0515 2.00000 133 -5.3731 2.00000 134 -5.3362 2.00000 135 -5.2910 2.00000 136 -5.2037 2.00000 137 -4.9950 2.00000 138 -4.9589 2.00000 139 -4.8354 2.00000 140 -4.8099 2.00000 141 -4.5204 2.00000 142 -4.5107 2.00000 143 -4.3898 2.00000 144 -4.3326 2.00000 145 -4.2967 2.00000 146 -4.2481 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-0.008876 -0.002249 0.021615 5.46349 6.91889 21.68883 0.002019 -0.003250 0.008935 2.76587 5.77484 23.40303 -0.008288 0.007987 0.000561 2.50060 3.17489 18.89877 -0.013652 0.000444 -0.006085 6.37111 0.82455 23.40303 -0.008288 0.007987 0.000561 6.10584 8.12519 18.89877 -0.013652 0.000444 -0.006085 -0.12113 9.42075 23.88266 -0.019387 0.023976 -0.013662 0.50278 7.98308 18.91647 0.004286 0.008341 0.000603 3.48411 4.47045 23.88266 -0.019387 0.023976 -0.013662 4.10802 3.03278 18.91647 0.004286 0.008341 0.000603 ----------------------------------------------------------------------------------- total drift: -0.010743 -0.004708 -0.002015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7789286311 eV energy without entropy= -504.7789286311 energy(sigma->0) = -504.77892863 d Force = 0.4389755E-03[ 0.375E-03, 0.503E-03] d Energy = 0.4576882E-03-0.187E-04 d Force =-0.4864345E+01[-0.486E+01,-0.487E+01] d Ewald =-0.4864345E+01 0.450E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000458 1 .order -0.000439 -0.000503 -0.000375 (g-gl).g = 0.280E-02 g.g = 0.304E-02 gl.gl = 0.419E-02 g(Force) = 0.304E-02 g(Stress)= 0.000E+00 ortho =-0.743E-04 gamma = 0.66795 trial = 0.16793 opt step = 0.66171 (harmonic = 0.66171) maximal distance =0.00346455 next E = -504.779462 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9626507E-03 (-0.7478153E-01) number of electron 320.0000025 magnetization augmentation part 24.2943052 magnetization free energy = -0.499464522260E+03 energy without entropy= -0.499464522260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1418120E-02 (-0.1587915E-02) number of electron 320.0000025 magnetization augmentation part 24.2942711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 0.9778 free energy = -0.499465940380E+03 energy without entropy= -0.499465940380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7974666E-04 (-0.3304145E-04) number of electron 320.0000025 magnetization augmentation part 24.2943023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 1.0269 1.7187 free energy = -0.499465860633E+03 energy without entropy= -0.499465860633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8758288E-05 (-0.2571724E-04) number of electron 320.0000025 magnetization augmentation part 24.2943188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.0640 1.0055 1.0055 free energy = -0.499465851875E+03 energy without entropy= -0.499465851875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1177577E-05 (-0.5309340E-05) number of electron 320.0000025 magnetization augmentation part 24.2943188 magnetization free energy = -0.499465850697E+03 energy without entropy= -0.499465850697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5859 4 -44.5859 5-100.0534 6 -96.0615 7-100.0534 8 -96.0615 9 -79.8189 10 -75.7256 11 -79.8189 12 -75.7256 13 -80.1538 14 -75.3287 15 -80.1538 16 -75.3287 17 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----------------------------------------------------------------------------------- total drift: 0.009984 -0.003652 0.003174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7796879299 eV energy without entropy= -504.7796879299 energy(sigma->0) = -504.77968793 d Force = 0.7202706E-03[ 0.337E-03, 0.110E-02] d Energy = 0.7592987E-03-0.390E-04 d Force =-0.1429534E+02[-0.143E+02,-0.143E+02] d Ewald =-0.1429534E+02 0.458E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3692663E-03 (-0.2313097E-01) number of electron 320.0000026 magnetization augmentation part 24.2954014 magnetization free energy = -0.499466221141E+03 energy without entropy= -0.499466221141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4387500E-03 (-0.4930277E-03) number of electron 320.0000026 magnetization augmentation part 24.2948712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0435 1.0435 free energy = -0.499466659891E+03 energy without entropy= -0.499466659891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2964564E-04 (-0.1161344E-04) number of electron 320.0000026 magnetization augmentation part 24.2951756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 1.0164 1.8608 free energy = -0.499466630246E+03 energy without entropy= -0.499466630246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1155408E-05 (-0.8660972E-05) number of electron 320.0000026 magnetization 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-.293E-03 -.445E-03 ----------------------------------------------------------------------------------------------- 0.652E-01 0.290E+02 0.158E+03 0.142E-12 0.107E-13 0.153E-11 -.118E+00 -.290E+02 -.158E+03 0.290E-01 -.130E-01 0.113E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97808 9.77696 15.14053 0.010391 0.001746 0.017143 3.37284 4.82667 15.14053 0.010391 0.001746 0.017143 6.95604 9.14405 21.22824 0.005576 -0.008385 0.005556 3.35081 4.19376 21.22824 0.005576 -0.008385 0.005556 3.25687 8.20129 19.01227 -0.004439 -0.003908 0.009112 3.80975 1.50031 12.62762 0.009877 0.000695 -0.006897 6.86211 3.25099 19.01227 -0.004439 -0.003908 0.009112 0.20451 6.45061 12.62762 0.009877 0.000695 -0.006897 0.89914 2.46789 18.78868 0.007983 0.015482 0.000915 6.31271 7.37661 12.29056 0.006476 0.003663 0.007609 4.50437 7.41818 18.78868 0.007983 0.015482 0.000915 2.70748 2.42631 12.29056 0.006476 0.003663 0.007609 3.33671 8.74670 20.48547 0.003855 -0.007795 -0.018499 3.90038 0.33040 11.78853 0.006119 -0.004550 0.003976 6.94195 3.79640 20.48547 0.003855 -0.007795 -0.018499 0.29515 5.28069 11.78853 0.006119 -0.004550 0.003976 3.11733 9.34993 18.14647 0.007336 -0.006234 0.001461 3.56161 0.99898 14.10283 -0.004310 -0.009500 0.007136 6.72257 4.39963 18.14647 0.007336 -0.006234 0.001461 -0.04363 5.94928 14.10283 -0.004310 -0.009500 0.007136 2.09968 7.27673 18.95389 -0.025380 0.011647 -0.011392 5.10807 2.27190 12.69721 -0.003526 0.003679 0.000902 5.70492 2.32644 18.95389 -0.025380 0.011647 -0.011392 1.50283 7.22219 12.69721 -0.003526 0.003679 0.000902 1.10386 0.59100 16.59693 0.000608 0.002265 -0.001139 5.43770 8.78774 14.18952 0.002256 -0.018155 -0.017207 4.70910 5.54130 16.59693 0.000608 0.002265 -0.001139 1.83246 3.83744 14.18952 0.002256 -0.018155 -0.017207 1.82774 5.17227 16.61196 0.009271 -0.001800 0.001543 4.91155 4.57020 13.92476 -0.014623 -0.003295 -0.003837 5.43297 0.22198 16.61196 0.009271 -0.001800 0.001543 1.30631 9.52050 13.92476 -0.014623 -0.003295 -0.003837 0.51476 7.70127 15.89387 0.009689 -0.006799 -0.014748 6.72418 1.87904 14.62233 0.002132 -0.007342 -0.016712 4.11999 2.75098 15.89387 0.009689 -0.006799 -0.014748 3.11895 6.82934 14.62233 0.002132 -0.007342 -0.016712 1.27967 0.59666 20.65635 0.009377 -0.008265 -0.014504 1.25941 7.88736 21.99411 0.004303 0.006397 0.015797 4.88490 5.54695 20.65635 0.009377 -0.008265 -0.014504 4.86465 2.93706 21.99411 0.004303 0.006397 0.015797 1.77848 5.50899 20.77167 -0.012765 -0.030185 0.006703 1.85191 2.91735 21.98277 0.014993 -0.002434 0.018898 5.38372 0.55869 20.77167 -0.012765 -0.030185 0.006703 5.45714 7.86764 21.98277 0.014993 -0.002434 0.018898 3.44123 5.12184 23.15898 -0.008582 0.014033 -0.011737 3.32125 3.38059 19.40277 -0.008386 0.003243 -0.002007 7.04647 0.17154 23.15898 -0.008582 0.014033 -0.011737 6.92649 8.33088 19.40277 -0.008386 0.003243 -0.002007 0.93514 1.34292 17.19143 -0.010041 0.017542 0.002762 5.76587 8.24797 13.35549 0.010323 -0.005206 0.006114 4.54038 6.29322 17.19143 -0.010041 0.017542 0.002762 2.16064 3.29767 13.35549 0.010323 -0.005206 0.006114 1.84623 0.09248 16.98947 -0.002537 -0.008944 -0.001437 4.75036 9.43174 13.88259 -0.004537 0.005686 0.000100 5.45146 5.04278 16.98947 -0.002537 -0.008944 -0.001437 1.14513 4.48145 13.88259 -0.004537 0.005686 0.000100 1.10729 4.61194 16.26679 0.001177 0.001686 0.003529 5.75427 5.11290 13.94188 0.020793 0.010568 0.000076 4.71252 9.56223 16.26679 0.001177 0.001686 0.003529 2.14903 0.16261 13.94188 0.020793 0.010568 0.000076 1.45551 6.08613 16.53489 0.003211 -0.010872 0.000648 4.99894 3.82241 13.26356 0.004757 -0.010653 -0.007519 5.06075 1.13583 16.53489 0.003211 -0.010872 0.000648 1.39370 8.77270 13.26356 0.004757 -0.010653 -0.007519 1.39550 7.90119 15.49804 -0.000921 -0.003768 0.008416 6.11335 1.98392 13.78863 0.010933 0.017204 0.018629 5.00074 2.95089 15.49804 -0.000921 -0.003768 0.008416 2.50812 6.93421 13.78863 0.010933 0.017204 0.018629 0.16127 7.02360 15.18122 0.005863 0.017680 0.010279 0.34410 2.35917 14.40609 -0.013847 -0.007174 0.005490 3.76650 2.07331 15.18122 0.005863 0.017680 0.010279 3.94934 7.30946 14.40609 -0.013847 -0.007174 0.005490 1.12367 1.19152 19.85939 -0.006335 -0.007463 -0.001494 1.22416 6.94969 21.66577 -0.006769 -0.009171 -0.020118 4.72890 6.14182 19.85939 -0.006335 -0.007463 -0.001494 4.82940 1.99939 21.66577 -0.006769 -0.009171 -0.020118 2.10220 0.07059 20.45608 -0.016854 -0.004836 0.012561 2.09964 8.20180 21.55450 0.002884 0.009167 0.006910 5.70744 5.02089 20.45608 -0.016854 -0.004836 0.012561 5.70487 3.25151 21.55450 0.002884 0.009167 0.006910 0.96805 4.96364 20.55561 0.009361 0.014319 -0.007975 1.00215 3.21920 21.56669 -0.015991 0.011334 -0.012031 4.57329 0.01335 20.55561 0.009361 0.014319 -0.007975 4.60739 8.16949 21.56669 -0.015991 0.011334 -0.012031 1.94627 6.10269 19.95719 -0.007457 0.008162 0.005308 1.85763 1.96919 21.69184 -0.001517 0.002665 0.007291 5.55151 1.15240 19.95719 -0.007457 0.008162 0.005308 5.46286 6.91949 21.69184 -0.001517 0.002665 0.007291 2.76399 5.77845 23.39718 0.003395 -0.000530 -0.003011 2.49892 3.17686 18.89805 -0.006453 -0.000514 -0.007766 6.36923 0.82816 23.39718 0.003395 -0.000530 -0.003011 6.10416 8.12715 18.89805 -0.006453 -0.000514 -0.007766 -0.12797 9.42481 23.88387 -0.016903 0.005469 0.002677 0.50134 7.98336 18.91592 0.009235 0.003448 -0.007514 3.47727 4.47452 23.88387 -0.016903 0.005469 0.002677 4.10658 3.03307 18.91592 0.009235 0.003448 -0.007514 ----------------------------------------------------------------------------------- total drift: -0.023860 -0.006435 -0.006027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7805898015 eV energy without entropy= -504.7805898015 energy(sigma->0) = -504.78058980 d Force = 0.8492196E-03[ 0.598E-03, 0.110E-02] d Energy = 0.9018716E-03-0.527E-04 d Force =-0.7344646E+01[-0.734E+01,-0.735E+01] d Ewald =-0.7344645E+01-0.138E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000902 1 .order -0.000849 -0.001100 -0.000598 (g-gl).g = 0.287E-02 g.g = 0.357E-02 gl.gl = 0.304E-02 g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho = 0.683E-03 gamma = 0.94226 trial = 0.26127 opt step = 0.41671 (harmonic = 0.57279) maximal distance =0.00236330 next E = -504.780779 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1264977E-03 (-0.8256430E-02) number of electron 320.0000026 magnetization augmentation part 24.2958734 magnetization free energy = -0.499466756743E+03 energy without entropy= -0.499466756743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1593106E-03 (-0.1835308E-03) number of electron 320.0000026 magnetization augmentation part 24.2955011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 1.0436 free energy = -0.499466916054E+03 energy without entropy= -0.499466916054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1334563E-04 (-0.5494520E-05) number of electron 320.0000026 magnetization augmentation part 24.2957224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 0.9690 1.7827 free energy = -0.499466902708E+03 energy without entropy= -0.499466902708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3839596E-06 (-0.2371599E-05) number of electron 320.0000026 magnetization augmentation part 24.2957224 magnetization free energy = -0.499466902324E+03 energy without entropy= -0.499466902324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6550 2 -41.6550 3 -44.5844 4 -44.5844 5-100.0549 6 -96.0603 7-100.0549 8 -96.0603 9 -79.8256 10 -75.7251 11 -79.8256 12 -75.7251 13 -80.1518 14 -75.3364 15 -80.1518 16 -75.3364 17 -79.3899 18 -76.2005 19 -79.3899 20 -76.2005 21 -79.7360 22 -75.9547 23 -79.7360 24 -75.9547 25 -78.5542 26 -77.1166 27 -78.5542 28 -77.1166 29 -78.3842 30 -76.7036 31 -78.3842 32 -76.7036 33 -77.5433 34 -77.2996 35 -77.5433 36 -77.2996 37 -80.7361 38 -80.7022 39 -80.7361 40 -80.7022 41 -80.6768 42 -80.5347 43 -80.6768 44 -80.5347 45 -81.6303 46 -79.8727 47 -81.6303 48 -79.8727 49 -42.4870 50 -39.3915 51 -42.4870 52 -39.3915 53 -42.3294 54 -40.5814 55 -42.3294 56 -40.5814 57 -42.2710 58 -39.8649 59 -42.2710 60 -39.8649 61 -41.8076 62 -39.8164 63 -41.8076 64 -39.8164 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----------------------------------------------------------------------------------------------- 0.239E+00 0.292E+02 0.158E+03 0.291E-12 -.568E-13 -.963E-11 -.249E+00 -.292E+02 -.158E+03 0.527E-02 -.113E-01 0.406E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97864 9.77673 15.14093 0.010087 0.000977 0.012606 3.37340 4.82644 15.14093 0.010087 0.000977 0.012606 6.95558 9.14400 21.22824 0.006312 -0.007972 0.003883 3.35034 4.19370 21.22824 0.006312 -0.007972 0.003883 3.25666 8.20110 19.01224 -0.016296 -0.013159 0.024562 3.81023 1.50024 12.62759 0.014848 0.023902 0.008647 6.86189 3.25081 19.01224 -0.016296 -0.013159 0.024562 0.20499 6.45053 12.62759 0.014848 0.023902 0.008647 0.89915 2.46841 18.78869 0.007526 0.006418 -0.000179 6.31341 7.37684 12.29072 0.008728 0.002640 0.006288 4.50438 7.41871 18.78869 0.007526 0.006418 -0.000179 2.70818 2.42655 12.29072 0.008728 0.002640 0.006288 3.33653 8.74677 20.48537 0.000357 -0.012967 -0.015392 3.90080 0.33066 11.78870 0.007993 -0.019829 -0.007468 6.94176 3.79647 20.48537 0.000357 -0.012967 -0.015392 0.29557 5.28096 11.78870 0.007993 -0.019829 -0.007468 3.11702 9.34962 18.14704 0.003069 0.011509 -0.016454 3.56206 0.99907 14.10293 -0.003310 -0.011499 0.005486 6.72226 4.39933 18.14704 0.003069 0.011509 -0.016454 -0.04317 5.94936 14.10293 -0.003310 -0.011499 0.005486 2.09899 7.27664 18.95393 -0.010607 0.016274 -0.011636 5.10872 2.27187 12.69734 -0.004711 0.000224 0.000856 5.70422 2.32634 18.95393 -0.010607 0.016274 -0.011636 1.50349 7.22216 12.69734 -0.004711 0.000224 0.000856 1.10426 0.59133 16.59674 0.003744 0.003374 0.002555 5.43818 8.78763 14.18951 -0.002917 -0.011593 -0.015145 4.70950 5.54163 16.59674 0.003744 0.003374 0.002555 1.83294 3.83734 14.18951 -0.002917 -0.011593 -0.015145 1.82803 5.17134 16.61209 0.013029 0.006464 0.005476 4.91188 4.57041 13.92448 -0.011385 -0.000325 -0.002744 5.43327 0.22105 16.61209 0.013029 0.006464 0.005476 1.30664 9.52070 13.92448 -0.011385 -0.000325 -0.002744 0.51519 7.70104 15.89401 0.008026 -0.003322 -0.007244 6.72432 1.87893 14.62265 0.001714 -0.010743 -0.009062 4.12042 2.75074 15.89401 0.008026 -0.003322 -0.007244 3.11908 6.82922 14.62265 0.001714 -0.010743 -0.009062 1.27932 0.59670 20.65640 0.011181 -0.009358 -0.014963 1.25897 7.88737 21.99385 0.004984 0.001481 0.013271 4.88455 5.54699 20.65640 0.011181 -0.009358 -0.014963 4.86421 2.93707 21.99385 0.004984 0.001481 0.013271 1.77788 5.50859 20.77111 -0.001105 -0.022725 0.014134 1.85163 2.91768 21.98279 0.007362 -0.003472 0.015599 5.38311 0.55829 20.77111 -0.001105 -0.022725 0.014134 5.45686 7.86797 21.98279 0.007362 -0.003472 0.015599 3.44082 5.12206 23.15875 -0.013505 0.022694 -0.015334 3.32101 3.38057 19.40264 -0.013383 0.004167 -0.002001 7.04606 0.17176 23.15875 -0.013505 0.022694 -0.015334 6.92624 8.33086 19.40264 -0.013383 0.004167 -0.002001 0.93521 1.34319 17.19136 -0.008410 0.013722 0.000560 5.76640 8.24784 13.35566 0.011084 -0.006250 0.003611 4.54045 6.29349 17.19136 -0.008410 0.013722 0.000560 2.16117 3.29755 13.35566 0.011084 -0.006250 0.003611 1.84648 0.09256 16.98947 -0.005983 -0.005699 -0.002295 4.75076 9.43176 13.88248 0.000729 0.000988 0.002496 5.45172 5.04286 16.98947 -0.005983 -0.005699 -0.002295 1.14552 4.48147 13.88248 0.000729 0.000988 0.002496 1.10781 4.61145 16.26625 -0.005479 -0.004337 -0.000010 5.75480 5.11302 13.94176 0.016758 0.008306 0.000308 4.71305 9.56175 16.26625 -0.005479 -0.004337 -0.000010 2.14957 0.16273 13.94176 0.016758 0.008306 0.000308 1.45577 6.08532 16.53563 0.005156 -0.014445 0.000562 4.99945 3.82240 13.26354 0.004139 -0.011137 -0.007813 5.06101 1.13503 16.53563 0.005156 -0.014445 0.000562 1.39421 8.77270 13.26354 0.004139 -0.011137 -0.007813 1.39611 7.90062 15.49875 0.003513 -0.003126 0.005590 6.11370 1.98391 13.78910 0.006464 0.017012 0.013124 5.00135 2.95032 15.49875 0.003513 -0.003126 0.005590 2.50846 6.93420 13.78910 0.006464 0.017012 0.013124 0.16181 7.02358 15.18146 0.003759 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21.69247 -0.001967 0.005082 0.007562 2.76361 5.77918 23.39602 0.006168 -0.002585 -0.004462 2.49852 3.17724 18.89785 -0.002003 0.000171 -0.006132 6.36885 0.82888 23.39602 0.006168 -0.002585 -0.004462 6.10375 8.12753 18.89785 -0.002003 0.000171 -0.006132 -0.12941 9.42570 23.88408 -0.016312 -0.000281 0.007630 0.50110 7.98344 18.91578 0.009361 0.002656 -0.008368 3.47582 4.47540 23.88408 -0.016312 -0.000281 0.007630 4.10634 3.03315 18.91578 0.009361 0.002656 -0.008368 ----------------------------------------------------------------------------------- total drift: -0.004733 -0.002690 -0.002400 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7809358911 eV energy without entropy= -504.7809358911 energy(sigma->0) = -504.78093589 d Force = 0.3023698E-03[ 0.249E-03, 0.356E-03] d Energy = 0.3460896E-03-0.437E-04 d Force =-0.4368877E+01[-0.437E+01,-0.437E+01] d Ewald =-0.4368877E+01 0.132E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4352149E-03 (-0.3284177E-01) number of electron 320.0000026 magnetization augmentation part 24.2970194 magnetization free energy = -0.499466467493E+03 energy without entropy= -0.499466467493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6161221E-03 (-0.7022858E-03) number of electron 320.0000026 magnetization augmentation part 24.2963909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 1.0401 free energy = -0.499467083616E+03 energy without entropy= -0.499467083616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4661846E-04 (-0.1719548E-04) number of electron 320.0000026 magnetization augmentation part 24.2967472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 1.0115 1.8540 free energy = -0.499467036997E+03 energy without entropy= -0.499467036997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3998524E-05 (-0.1301549E-04) number of electron 320.0000026 magnetization augmentation part 24.2968556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 2.0644 0.9423 0.9423 free energy = -0.499467032999E+03 energy without entropy= -0.499467032999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1602668E-05 (-0.2310625E-05) number of electron 320.0000026 magnetization augmentation part 24.2968556 magnetization free energy = -0.499467031396E+03 energy without entropy= -0.499467031396E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6560 2 -41.6560 3 -44.5834 4 -44.5834 5-100.0563 6 -96.0592 7-100.0563 8 -96.0592 9 -79.8307 10 -75.7228 11 -79.8307 12 -75.7228 13 -80.1504 14 -75.3414 15 -80.1504 16 -75.3414 17 -79.3927 18 -76.1984 19 -79.3927 20 -76.1984 21 -79.7369 22 -75.9500 23 -79.7369 24 -75.9500 25 -78.5576 26 -77.1149 27 -78.5576 28 -77.1149 29 -78.3888 30 -76.6997 31 -78.3888 32 -76.6997 33 -77.5464 34 -77.3014 35 -77.5464 36 -77.3014 37 -80.7360 38 -80.7020 39 -80.7360 40 -80.7020 41 -80.6758 42 -80.5349 43 -80.6758 44 -80.5349 45 -81.6308 46 -79.8709 47 -81.6308 48 -79.8709 49 -42.4888 50 -39.3915 51 -42.4888 52 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79207.70495-85708.56180 -388.21538 379.43792 327.28815 Hartree 83564.00698 83912.66048-77945.66218 -203.04496 185.03563 190.15311 E(xc) -1470.87685 -1470.13305 -1473.84786 -0.84651 1.02381 0.88228 Local ************************159289.50065 557.86910 -525.76394 -490.70750 n-local -843.05329 -835.37701 -857.30747 -3.17495 0.62010 1.16653 augment 207.41690 208.64018 219.98344 2.13602 -2.51689 -1.63986 Kinetic 6072.59649 6076.59031 6266.14717 35.55042 -37.49140 -28.24180 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70584 -6.44916 -5.81584 0.07833 -0.13338 -0.00013 ------------------------------------------------------------------------------------- Total 3.24601 1.58137 -2.82524 0.35208 0.21185 -1.09922 in kB 2.80197 1.36504 -2.43875 0.30391 0.18287 -0.94885 external pressure = 0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct 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0.243E+01 -.633E+01 0.274E+01 0.387E+01 0.156E-03 -.695E-04 -.327E-03 ----------------------------------------------------------------------------------------------- 0.551E+00 0.295E+02 0.157E+03 -.284E-13 -.391E-13 0.168E-11 -.538E+00 -.295E+02 -.157E+03 -.671E-02 -.648E-02 -.728E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.97976 9.77626 15.14171 0.009825 -0.000482 0.003604 3.37453 4.82597 15.14171 0.009825 -0.000482 0.003604 6.95465 9.14389 21.22824 0.008020 -0.007035 0.000497 3.34941 4.19360 21.22824 0.008020 -0.007035 0.000497 3.25622 8.20073 19.01218 -0.040128 -0.032515 0.055579 3.81118 1.50008 12.62754 0.025374 0.070647 0.040122 6.86145 3.25043 19.01218 -0.040128 -0.032515 0.055579 0.20595 6.45038 12.62754 0.025374 0.070647 0.040122 0.89916 2.46947 18.78871 0.006927 -0.012496 -0.002272 6.31482 7.37732 12.29105 0.009195 -0.000914 0.002873 4.50439 7.41976 18.78871 0.006927 -0.012496 -0.002272 2.70958 2.42703 12.29105 0.009195 -0.000914 0.002873 3.33617 8.74692 20.48517 -0.006133 -0.023339 -0.008738 3.90164 0.33119 11.78904 0.010140 -0.052849 -0.031862 6.94140 3.79662 20.48517 -0.006133 -0.023339 -0.008738 0.29641 5.28149 11.78904 0.010140 -0.052849 -0.031862 3.11640 9.34901 18.14818 -0.004933 0.047818 -0.053294 3.56297 0.99923 14.10313 -0.002823 -0.015884 0.001637 6.72163 4.39872 18.14818 -0.004933 0.047818 -0.053294 -0.04227 5.94952 14.10313 -0.002823 -0.015884 0.001637 2.09759 7.27644 18.95399 0.020283 0.025595 -0.012056 5.11004 2.27180 12.69760 -0.012002 -0.006765 -0.000843 5.70283 2.32615 18.95399 0.020283 0.025595 -0.012056 1.50480 7.22210 12.69760 -0.012002 -0.006765 -0.000843 1.10507 0.59199 16.59637 0.009871 0.005173 0.010752 5.43914 8.78742 14.18950 -0.014484 0.002223 -0.011096 4.71030 5.54229 16.59637 0.009871 0.005173 0.010752 1.83390 3.83712 14.18950 -0.014484 0.002223 -0.011096 1.82863 5.16949 16.61235 0.021143 0.025010 0.013787 4.91254 4.57082 13.92393 -0.005454 0.005215 0.000414 5.43386 0.21919 16.61235 0.021143 0.025010 0.013787 1.30730 9.52112 13.92393 -0.005454 0.005215 0.000414 0.51605 7.70056 15.89431 0.004072 0.004379 0.007602 6.72459 1.87869 14.62331 0.000747 -0.017720 0.006653 4.12129 2.75027 15.89431 0.004072 0.004379 0.007602 3.11935 6.82899 14.62331 0.000747 -0.017720 0.006653 1.27862 0.59677 20.65651 0.015523 -0.011554 -0.015770 1.25809 7.88739 21.99334 0.007253 -0.008314 0.008555 4.88385 5.54706 20.65651 0.015523 -0.011554 -0.015770 4.86332 2.93710 21.99334 0.007253 -0.008314 0.008555 1.77666 5.50780 20.76998 0.023452 -0.006957 0.029464 1.85107 2.91834 21.98284 -0.007294 -0.005941 0.009025 5.38190 0.55750 20.76998 0.023452 -0.006957 0.029464 5.45630 7.86863 21.98284 -0.007294 -0.005941 0.009025 3.44000 5.12251 23.15830 -0.022606 0.039838 -0.022166 3.32052 3.38053 19.40238 -0.022875 0.006047 -0.001804 7.04524 0.17221 23.15830 -0.022606 0.039838 -0.022166 6.92576 8.33082 19.40238 -0.022875 0.006047 -0.001804 0.93535 1.34374 17.19122 -0.004863 0.006053 -0.003949 5.76747 8.24760 13.35601 0.012680 -0.008180 -0.001340 4.54059 6.29403 17.19122 -0.004863 0.006053 -0.003949 2.16223 3.29730 13.35601 0.012680 -0.008180 -0.001340 1.84700 0.09271 16.98946 -0.012714 0.000942 -0.004084 4.75154 9.43181 13.88227 0.011588 -0.008444 0.007414 5.45224 5.04301 16.98946 -0.012714 0.000942 -0.004084 1.14630 4.48151 13.88227 0.011588 -0.008444 0.007414 1.10886 4.61049 16.26517 -0.018916 -0.016460 -0.007286 5.75588 5.11326 13.94154 0.008850 0.003840 0.000947 4.71409 9.56078 16.26517 -0.018916 -0.016460 -0.007286 2.15064 0.16297 13.94154 0.008850 0.003840 0.000947 1.45629 6.08371 16.53711 0.009293 -0.021570 0.000419 5.00047 3.82240 13.26349 0.003001 -0.012172 -0.008222 5.06153 1.13341 16.53711 0.009293 -0.021570 0.000419 1.39524 8.77269 13.26349 0.003001 -0.012172 -0.008222 1.39733 7.89948 15.50015 0.012623 -0.001829 0.000033 6.11439 1.98389 13.79003 -0.002415 0.016670 0.001906 5.00257 2.94919 15.50015 0.012623 -0.001829 0.000033 2.50915 6.93419 13.79003 -0.002415 0.016670 0.001906 0.16289 7.02353 15.18194 -0.000188 0.006643 -0.003196 0.34432 2.35836 14.40723 0.001972 0.001439 0.001780 3.76813 2.07323 15.18194 -0.000188 0.006643 -0.003196 3.94955 7.30866 14.40723 0.001972 0.001439 0.001780 1.12287 1.19267 19.86042 -0.004915 -0.010679 -0.002715 1.22186 6.94934 21.66527 -0.003964 0.005734 -0.017535 4.72810 6.14297 19.86042 -0.004915 -0.010679 -0.002715 4.82710 1.99905 21.66527 -0.003964 0.005734 -0.017535 2.10116 0.07054 20.45539 -0.025047 0.000477 0.015460 2.09823 8.20151 21.55288 -0.000619 0.006314 0.009631 5.70639 5.02083 20.45539 -0.025047 0.000477 0.015460 5.70346 3.25122 21.55288 -0.000619 0.006314 0.009631 0.96661 4.96370 20.55485 -0.023521 -0.008658 -0.019987 1.00105 3.21947 21.56518 0.001467 0.004395 -0.002849 4.57185 0.01340 20.55485 -0.023521 -0.008658 -0.019987 4.60629 8.16976 21.56518 0.001467 0.004395 -0.002849 1.94478 6.10215 19.95637 -0.009137 0.011705 -0.002445 1.85724 1.96952 21.69372 -0.002596 0.010107 0.008138 5.55002 1.15186 19.95637 -0.009137 0.011705 -0.002445 5.46247 6.91982 21.69372 -0.002596 0.010107 0.008138 2.76285 5.78063 23.39369 0.012083 -0.006719 -0.007276 2.49771 3.17800 18.89746 0.007134 0.001628 -0.002867 6.36808 0.83034 23.39369 0.012083 -0.006719 -0.007276 6.10294 8.12829 18.89746 0.007134 0.001628 -0.002867 -0.13231 9.42746 23.88450 -0.014806 -0.011575 0.017390 0.50061 7.98360 18.91550 0.009919 0.001162 -0.010030 3.47293 4.47716 23.88450 -0.014806 -0.011575 0.017390 4.10585 3.03330 18.91550 0.009919 0.001162 -0.010030 ----------------------------------------------------------------------------------- total drift: 0.006253 -0.002743 0.000569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7812093025 eV energy without entropy= -504.7812093025 energy(sigma->0) = -504.78120930 d Force = 0.2463651E-03[-0.481E-05, 0.498E-03] d Energy = 0.2734114E-03-0.270E-04 d Force =-0.8735928E+01[-0.873E+01,-0.874E+01] d Ewald =-0.8735928E+01 0.540E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2339163E-04 (-0.1749761E-01) number of electron 320.0000026 magnetization augmentation part 24.2967259 magnetization free energy = -0.499467056390E+03 energy without entropy= -0.499467056390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3303663E-03 (-0.3779464E-03) number of electron 320.0000026 magnetization augmentation part 24.2967560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9885 0.9885 free energy = -0.499467386757E+03 energy without entropy= -0.499467386757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1992132E-04 (-0.9190187E-05) number of electron 320.0000026 magnetization augmentation part 24.2967939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 1.0194 1.6736 free energy = -0.499467366835E+03 energy without entropy= -0.499467366835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1514345E-05 (-0.6282919E-05) number of electron 320.0000026 magnetization augmentation part 24.2967939 magnetization free energy = -0.499467365321E+03 energy without entropy= -0.499467365321E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6562 2 -41.6562 3 -44.5839 4 -44.5839 5-100.0579 6 -96.0579 7-100.0579 8 -96.0579 9 -79.8326 10 -75.7249 11 -79.8326 12 -75.7249 13 -80.1537 14 -75.3360 15 -80.1537 16 -75.3360 17 -79.3887 18 -76.1970 19 -79.3887 20 -76.1970 21 -79.7421 22 -75.9492 23 -79.7421 24 -75.9492 25 -78.5587 26 -77.1128 27 -78.5587 28 -77.1128 29 -78.3904 30 -76.6971 31 -78.3904 32 -76.6971 33 -77.5480 34 -77.3021 35 -77.5480 36 -77.3021 37 -80.7373 38 -80.7041 39 -80.7373 40 -80.7041 41 -80.6770 42 -80.5367 43 -80.6770 44 -80.5367 45 -81.6322 46 -79.8707 47 -81.6322 48 -79.8707 49 -42.4893 50 -39.3910 51 -42.4893 52 -39.3910 53 -42.3310 54 -40.5739 55 -42.3310 56 -40.5739 57 -42.2773 58 -39.8538 59 -42.2773 60 -39.8538 61 -41.8153 62 -39.8086 63 -41.8153 64 -39.8086 65 -41.3902 66 -39.7597 67 -41.3902 68 -39.7597 69 -40.0163 70 -41.0336 71 -40.0163 72 -41.0336 73 -43.7419 74 -44.1558 75 -43.7419 76 -44.1558 77 -44.0916 78 -44.0817 79 -44.0916 80 -44.0817 81 -44.0170 82 -44.0668 83 -44.0170 84 -44.0668 85 -43.4226 86 -44.0080 87 -43.4226 88 -44.0080 89 -45.4828 90 -43.2579 91 -45.4828 92 -43.2579 93 -45.4593 94 -43.2199 95 -45.4593 96 -43.2199 E-fermi : -1.7181 XC(G=0): -4.2397 alpha+bet : -3.1374 Fermi energy: -1.7180921189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5090 2.00000 2 -28.4910 2.00000 3 -26.3345 2.00000 4 -26.3254 2.00000 5 -25.6954 2.00000 6 -25.5973 2.00000 7 -25.5031 2.00000 8 -25.4191 2.00000 9 -25.3900 2.00000 10 -25.1592 2.00000 11 -25.0383 2.00000 12 -24.9908 2.00000 13 -24.5997 2.00000 14 -24.5916 2.00000 15 -24.4707 2.00000 16 -24.4484 2.00000 17 -24.3712 2.00000 18 -24.3521 2.00000 19 -24.3029 2.00000 20 -24.2893 2.00000 21 -24.1189 2.00000 22 -24.0155 2.00000 23 -23.3141 2.00000 24 -23.2906 2.00000 25 -23.1248 2.00000 26 -23.1238 2.00000 27 -22.1739 2.00000 28 -22.1733 2.00000 29 -21.8543 2.00000 30 -21.8451 2.00000 31 -21.6522 2.00000 32 -21.5679 2.00000 33 -21.3474 2.00000 34 -21.2342 2.00000 35 -20.4095 2.00000 36 -20.3468 2.00000 37 -20.3108 2.00000 38 -20.2843 2.00000 39 -20.1351 2.00000 40 -20.0556 2.00000 41 -14.8192 2.00000 42 -14.4221 2.00000 43 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94 -8.2934 2.00000 95 -8.1971 2.00000 96 -8.1633 2.00000 97 -8.0936 2.00000 98 -8.0713 2.00000 99 -7.9494 2.00000 100 -7.9443 2.00000 101 -7.8810 2.00000 102 -7.8787 2.00000 103 -7.8699 2.00000 104 -7.8604 2.00000 105 -7.8038 2.00000 106 -7.7927 2.00000 107 -7.7256 2.00000 108 -7.7215 2.00000 109 -7.6994 2.00000 110 -7.4980 2.00000 111 -7.4974 2.00000 112 -7.4755 2.00000 113 -7.4271 2.00000 114 -7.3210 2.00000 115 -7.1572 2.00000 116 -6.9470 2.00000 117 -6.8265 2.00000 118 -6.8003 2.00000 119 -6.7911 2.00000 120 -6.7374 2.00000 121 -6.6931 2.00000 122 -6.6560 2.00000 123 -6.5102 2.00000 124 -6.4972 2.00000 125 -6.3440 2.00000 126 -6.3334 2.00000 127 -6.2208 2.00000 128 -6.2064 2.00000 129 -6.1592 2.00000 130 -6.0800 2.00000 131 -6.0226 2.00000 132 -5.9630 2.00000 133 -5.3864 2.00000 134 -5.3099 2.00000 135 -5.3056 2.00000 136 -5.2035 2.00000 137 -5.0298 2.00000 138 -4.9637 2.00000 139 -4.8575 2.00000 140 -4.7883 2.00000 141 -4.5128 2.00000 142 -4.5027 2.00000 143 -4.4498 2.00000 144 -4.3006 2.00000 145 -4.2893 2.00000 146 -4.1713 2.00000 147 -3.9510 2.00000 148 -3.9283 2.00000 149 -3.8421 2.00000 150 -3.8311 2.00000 151 -3.7290 2.00000 152 -3.7100 2.00000 153 -3.6118 2.00000 154 -3.4602 2.00000 155 -2.4842 2.00000 156 -2.4192 2.00000 157 -2.2785 2.00000 158 -2.1754 2.00000 159 -1.9772 2.00000 160 -1.9543 2.00000 161 -1.4840 0.00000 162 -0.2664 0.00000 163 0.0212 0.00000 164 0.3847 0.00000 165 1.0537 0.00000 166 1.2692 0.00000 167 1.5465 0.00000 168 1.8566 0.00000 169 1.9865 0.00000 170 2.0023 0.00000 171 2.0095 0.00000 172 2.2660 0.00000 173 2.4778 0.00000 174 2.5193 0.00000 175 2.7061 0.00000 176 2.8059 0.00000 177 2.8971 0.00000 178 2.9622 0.00000 179 3.0082 0.00000 180 3.0354 0.00000 181 3.0367 0.00000 182 3.1908 0.00000 183 3.2304 0.00000 184 3.3039 0.00000 185 3.4191 0.00000 186 3.5044 0.00000 187 3.5593 0.00000 188 3.7583 0.00000 189 3.7666 0.00000 190 3.8104 0.00000 191 3.8223 0.00000 192 3.9630 0.00000 193 4.1367 0.00000 194 4.1510 0.00000 195 4.1677 0.00000 196 4.2294 0.00000 197 4.3004 0.00000 198 4.4659 0.00000 199 4.5184 0.00000 200 4.6339 0.00000 201 4.7296 0.00000 202 4.9841 0.00000 203 5.0003 0.00000 204 5.0549 0.00000 205 5.1675 0.00000 206 5.2581 0.00000 207 5.2766 0.00000 208 5.3171 0.00000 209 5.3226 0.00000 210 5.3714 0.00000 211 5.4928 0.00000 212 5.5207 0.00000 213 5.5601 0.00000 214 5.5823 0.00000 215 5.6301 0.00000 216 5.6472 0.00000 217 5.7635 0.00000 218 5.7898 0.00000 219 5.8152 0.00000 220 5.8851 0.00000 221 5.8960 0.00000 222 5.9707 0.00000 223 5.9708 0.00000 224 6.0753 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5024 2.00000 2 -28.4933 2.00000 3 -26.3318 2.00000 4 -26.3273 2.00000 5 -25.6766 2.00000 6 -25.6300 2.00000 7 -25.4783 2.00000 8 -25.4383 2.00000 9 -25.3433 2.00000 10 -25.2287 2.00000 11 -25.0310 2.00000 12 -25.0083 2.00000 13 -24.6535 2.00000 14 -24.6411 2.00000 15 -24.4643 2.00000 16 -24.4532 2.00000 17 -24.4184 2.00000 18 -24.4039 2.00000 19 -24.1903 2.00000 20 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70588 -6.44994 -5.81718 0.07897 -0.13356 -0.00044 ------------------------------------------------------------------------------------- Total 3.26703 1.54839 -2.84277 0.35151 0.21731 -1.08446 in kB 2.82010 1.33658 -2.45389 0.30342 0.18758 -0.93611 external pressure = 0.57 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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-0.002480 3.37546 4.82561 15.14234 0.009271 -0.002129 -0.002480 6.95401 9.14375 21.22825 0.009050 -0.005969 -0.002023 3.34878 4.19346 21.22825 0.009050 -0.005969 -0.002023 3.25557 8.20019 19.01257 -0.028889 0.001466 0.030135 3.81210 1.50052 12.62782 0.025403 0.033208 0.024227 6.86080 3.24989 19.01257 -0.028889 0.001466 0.030135 0.20687 6.45082 12.62782 0.025403 0.033208 0.024227 0.89922 2.47016 18.78870 -0.003996 -0.024728 0.000866 6.31595 7.37767 12.29131 -0.000746 0.003318 -0.000806 4.50446 7.42046 18.78870 -0.003996 -0.024728 0.000866 2.71072 2.42738 12.29131 -0.000746 0.003318 -0.000806 3.33585 8.74685 20.48496 -0.010183 -0.029186 0.005013 3.90235 0.33118 11.78904 0.007393 -0.030360 -0.016364 6.94108 3.79655 20.48496 -0.010183 -0.029186 0.005013 0.29712 5.28147 11.78904 0.007393 -0.030360 -0.016364 3.11589 9.34892 18.14862 -0.005850 0.036434 -0.048201 3.56363 0.99922 14.10329 -0.003559 -0.013430 0.000597 6.72112 4.39863 18.14862 -0.005850 0.036434 -0.048201 -0.04160 5.94952 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5.54703 20.65646 0.008450 -0.008924 -0.009446 4.86271 2.93705 21.99301 0.009475 -0.013600 0.005703 1.77593 5.50715 20.76936 0.031159 0.005425 0.029790 1.85059 2.91879 21.98295 -0.017980 -0.003797 0.004467 5.38117 0.55685 20.76936 0.031159 0.005425 0.029790 5.45582 7.86909 21.98295 -0.017980 -0.003797 0.004467 3.43921 5.12316 23.15778 -0.012878 0.021433 -0.012018 3.31998 3.38055 19.40217 -0.011321 0.004561 -0.002761 7.04444 0.17286 23.15778 -0.012878 0.021433 -0.012018 6.92521 8.33084 19.40217 -0.011321 0.004561 -0.002761 0.93542 1.34420 17.19109 -0.001637 0.001450 -0.005418 5.76837 8.24734 13.35626 0.011755 -0.007649 -0.004758 4.54066 6.29449 17.19109 -0.001637 0.001450 -0.005418 2.16314 3.29705 13.35626 0.011755 -0.007649 -0.004758 1.84729 0.09284 16.98943 -0.010941 0.001865 -0.000803 4.75222 9.43178 13.88217 0.013237 -0.009913 0.005973 5.45252 5.04313 16.98943 -0.010941 0.001865 -0.000803 1.14698 4.48148 13.88217 0.013237 -0.009913 0.005973 1.10950 4.60963 16.26429 -0.012117 -0.012842 -0.004320 5.75675 5.11347 13.94138 0.001140 -0.001073 0.000902 4.71474 9.55992 16.26429 -0.012117 -0.012842 -0.004320 2.15152 0.16318 13.94138 0.001140 -0.001073 0.000902 1.45676 6.08232 16.53824 0.008694 -0.015497 -0.000453 5.00127 3.82230 13.26339 0.002205 -0.006866 -0.004102 5.06199 1.13203 16.53824 0.008694 -0.015497 -0.000453 1.39604 8.77259 13.26339 0.002205 -0.006866 -0.004102 1.39835 7.89861 15.50121 0.017210 -0.001299 -0.002493 6.11489 1.98401 13.79075 -0.005619 0.014811 -0.002466 5.00359 2.94831 15.50121 0.017210 -0.001299 -0.002493 2.50965 6.93431 13.79075 -0.005619 0.014811 -0.002466 0.16371 7.02354 15.18228 -0.002703 0.001274 -0.007957 0.34444 2.35797 14.40781 0.007515 0.004129 0.000948 3.76895 2.07325 15.18228 -0.002703 0.001274 -0.007957 3.94968 7.30826 14.40781 0.007515 0.004129 0.000948 1.12243 1.19317 19.86091 -0.002779 -0.010552 -0.006679 1.22067 6.94921 21.66488 -0.001451 0.011430 -0.015917 4.72766 6.14346 19.86091 -0.002779 -0.010552 -0.006679 4.82591 1.99892 21.66488 -0.001451 0.011430 -0.015917 2.10043 0.07052 20.45517 -0.019029 -0.001412 0.012566 2.09751 8.20141 21.55214 -0.001887 0.004315 0.011781 5.70567 5.02081 20.45517 -0.019029 -0.001412 0.012566 5.70275 3.25112 21.55214 -0.001887 0.004315 0.011781 0.96571 4.96366 20.55431 -0.027361 -0.013231 -0.021709 1.00051 3.21964 21.56439 0.011746 0.000131 0.002525 4.57094 0.01336 20.55431 -0.027361 -0.013231 -0.021709 4.60575 8.16993 21.56439 0.011746 0.000131 0.002525 1.94396 6.10198 19.95594 -0.009500 0.007885 0.001125 1.85702 1.96977 21.69474 -0.002659 0.009575 0.007343 5.54919 1.15168 19.95594 -0.009500 0.007885 0.001125 5.46226 6.92006 21.69474 -0.002659 0.009575 0.007343 2.76237 5.78168 23.39188 0.002799 0.003893 -0.004911 2.49715 3.17858 18.89714 0.007037 0.000949 -0.004446 6.36760 0.83139 23.39188 0.002799 0.003893 -0.004911 6.10239 8.12888 18.89714 0.007037 0.000949 -0.004446 -0.13461 9.42870 23.88495 -0.013617 -0.003692 0.005981 0.50033 7.98373 18.91521 0.000821 0.004357 -0.006140 3.47062 4.47840 23.88495 -0.013617 -0.003692 0.005981 4.10556 3.03343 18.91521 0.000821 0.004357 -0.006140 ----------------------------------------------------------------------------------- total drift: -0.019004 0.000887 0.002307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7817115602 eV energy without entropy= -504.7817115602 energy(sigma->0) = -504.78171156 d Force = 0.4699066E-03[ 0.317E-03, 0.623E-03] d Energy = 0.5022577E-03-0.324E-04 d Force =-0.6195619E+01[-0.619E+01,-0.620E+01] d Ewald =-0.6195618E+01-0.488E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000502 1 .order -0.000470 -0.000623 -0.000317 (g-gl).g = 0.513E-02 g.g = 0.384E-02 gl.gl = 0.357E-02 g(Force) = 0.384E-02 g(Stress)= 0.000E+00 ortho =-0.155E-04 gamma = 1.43889 trial = 0.16321 opt step = 0.33180 (harmonic = 0.33180) maximal distance =0.00252233 next E = -504.781843 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2437243E-03 (-0.1872319E-01) number of electron 320.0000026 magnetization augmentation part 24.2967499 magnetization free energy = -0.499467123111E+03 energy without entropy= -0.499467123111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3534790E-03 (-0.4094324E-03) number of electron 320.0000026 magnetization augmentation part 24.2967985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 0.9879 free energy = -0.499467476590E+03 energy without entropy= -0.499467476590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2325329E-04 (-0.1077315E-04) number of electron 320.0000026 magnetization augmentation part 24.2968257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 1.0074 1.6641 free energy = -0.499467453337E+03 energy without entropy= -0.499467453337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1452179E-05 (-0.7181311E-05) number of electron 320.0000026 magnetization augmentation part 24.2968257 magnetization free energy = -0.499467451885E+03 energy without entropy= -0.499467451885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6561 2 -41.6561 3 -44.5851 4 -44.5851 5-100.0598 6 -96.0560 7-100.0598 8 -96.0560 9 -79.8346 10 -75.7249 11 -79.8346 12 -75.7249 13 -80.1578 14 -75.3297 15 -80.1578 16 -75.3297 17 -79.3842 18 -76.1952 19 -79.3842 20 -76.1952 21 -79.7488 22 -75.9496 23 -79.7488 24 -75.9496 25 -78.5596 26 -77.1104 27 -78.5596 28 -77.1104 29 -78.3926 30 -76.6934 31 -78.3926 32 -76.6934 33 -77.5495 34 -77.3031 35 -77.5495 36 -77.3031 37 -80.7392 38 -80.7069 39 -80.7392 40 -80.7069 41 -80.6786 42 -80.5395 43 -80.6786 44 -80.5395 45 -81.6343 46 -79.8708 47 -81.6343 48 -79.8708 49 -42.4896 50 -39.3900 51 -42.4896 52 -39.3900 53 -42.3313 54 -40.5711 55 -42.3313 56 -40.5711 57 -42.2759 58 -39.8475 59 -42.2759 60 -39.8475 61 -41.8201 62 -39.8043 63 -41.8201 64 -39.8043 65 -41.3929 66 -39.7626 67 -41.3929 68 -39.7626 69 -40.0193 70 -41.0356 71 -40.0193 72 -41.0356 73 -43.7449 74 -44.1578 75 -43.7449 76 -44.1578 77 -44.0967 78 -44.0835 79 -44.0967 80 -44.0835 81 -44.0210 82 -44.0651 83 -44.0210 84 -44.0651 85 -43.4239 86 -44.0121 87 -43.4239 88 -44.0121 89 -45.4879 90 -43.2587 91 -45.4879 92 -43.2587 93 -45.4579 94 -43.2187 95 -45.4579 96 -43.2187 E-fermi : -1.7185 XC(G=0): -4.2403 alpha+bet : -3.1374 Fermi energy: -1.7184610164 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5116 2.00000 2 -28.4936 2.00000 3 -26.3369 2.00000 4 -26.3278 2.00000 5 -25.6971 2.00000 6 -25.5992 2.00000 7 -25.5052 2.00000 8 -25.4211 2.00000 9 -25.3925 2.00000 10 -25.1616 2.00000 11 -25.0404 2.00000 12 -24.9932 2.00000 13 -24.5996 2.00000 14 -24.5905 2.00000 15 -24.4685 2.00000 16 -24.4462 2.00000 17 -24.3754 2.00000 18 -24.3539 2.00000 19 -24.3027 2.00000 20 -24.2904 2.00000 21 -24.1222 2.00000 22 -24.0202 2.00000 23 -23.3146 2.00000 24 -23.2910 2.00000 25 -23.1266 2.00000 26 -23.1256 2.00000 27 -22.1763 2.00000 28 -22.1758 2.00000 29 -21.8563 2.00000 30 -21.8472 2.00000 31 -21.6504 2.00000 32 -21.5660 2.00000 33 -21.3429 2.00000 34 -21.2294 2.00000 35 -20.4058 2.00000 36 -20.3406 2.00000 37 -20.3121 2.00000 38 -20.2851 2.00000 39 -20.1309 2.00000 40 -20.0539 2.00000 41 -14.8220 2.00000 42 -14.4247 2.00000 43 -14.1939 2.00000 44 -14.1715 2.00000 45 -13.8422 2.00000 46 -13.7134 2.00000 47 -13.4515 2.00000 48 -13.1113 2.00000 49 -12.9398 2.00000 50 -12.8267 2.00000 51 -12.8165 2.00000 52 -12.7916 2.00000 53 -12.5776 2.00000 54 -12.5472 2.00000 55 -12.0433 2.00000 56 -11.8350 2.00000 57 -11.7528 2.00000 58 -11.6223 2.00000 59 -11.5704 2.00000 60 -11.3186 2.00000 61 -11.2878 2.00000 62 -11.2059 2.00000 63 -11.0255 2.00000 64 -10.8284 2.00000 65 -10.8160 2.00000 66 -10.7206 2.00000 67 -10.6948 2.00000 68 -10.6785 2.00000 69 -10.5728 2.00000 70 -10.4559 2.00000 71 -10.3788 2.00000 72 -10.2131 2.00000 73 -10.1508 2.00000 74 -10.0761 2.00000 75 -10.0208 2.00000 76 -10.0019 2.00000 77 -9.9913 2.00000 78 -9.7961 2.00000 79 -9.7645 2.00000 80 -9.7269 2.00000 81 -9.7191 2.00000 82 -9.6465 2.00000 83 -9.5864 2.00000 84 -9.5177 2.00000 85 -9.1904 2.00000 86 -8.8787 2.00000 87 -8.7422 2.00000 88 -8.6856 2.00000 89 -8.4865 2.00000 90 -8.4831 2.00000 91 -8.4730 2.00000 92 -8.3407 2.00000 93 -8.3370 2.00000 94 -8.2961 2.00000 95 -8.1981 2.00000 96 -8.1628 2.00000 97 -8.0931 2.00000 98 -8.0730 2.00000 99 -7.9509 2.00000 100 -7.9463 2.00000 101 -7.8828 2.00000 102 -7.8799 2.00000 103 -7.8717 2.00000 104 -7.8600 2.00000 105 -7.8053 2.00000 106 -7.7946 2.00000 107 -7.7278 2.00000 108 -7.7238 2.00000 109 -7.7010 2.00000 110 -7.5006 2.00000 111 -7.4998 2.00000 112 -7.4771 2.00000 113 -7.4294 2.00000 114 -7.3205 2.00000 115 -7.1567 2.00000 116 -6.9470 2.00000 117 -6.8256 2.00000 118 -6.7993 2.00000 119 -6.7893 2.00000 120 -6.7359 2.00000 121 -6.6935 2.00000 122 -6.6563 2.00000 123 -6.5079 2.00000 124 -6.4974 2.00000 125 -6.3442 2.00000 126 -6.3355 2.00000 127 -6.2233 2.00000 128 -6.2054 2.00000 129 -6.1593 2.00000 130 -6.0780 2.00000 131 -6.0237 2.00000 132 -5.9645 2.00000 133 -5.3871 2.00000 134 -5.3106 2.00000 135 -5.3070 2.00000 136 -5.2047 2.00000 137 -5.0308 2.00000 138 -4.9645 2.00000 139 -4.8569 2.00000 140 -4.7876 2.00000 141 -4.5121 2.00000 142 -4.5013 2.00000 143 -4.4488 2.00000 144 -4.2994 2.00000 145 -4.2881 2.00000 146 -4.1698 2.00000 147 -3.9488 2.00000 148 -3.9269 2.00000 149 -3.8396 2.00000 150 -3.8291 2.00000 151 -3.7270 2.00000 152 -3.7072 2.00000 153 -3.6086 2.00000 154 -3.4577 2.00000 155 -2.4836 2.00000 156 -2.4187 2.00000 157 -2.2743 2.00000 158 -2.1717 2.00000 159 -1.9741 2.00000 160 -1.9512 2.00000 161 -1.4855 0.00000 162 -0.2679 0.00000 163 0.0201 0.00000 164 0.3831 0.00000 165 1.0522 0.00000 166 1.2677 0.00000 167 1.5454 0.00000 168 1.8565 0.00000 169 1.9856 0.00000 170 2.0005 0.00000 171 2.0082 0.00000 172 2.2653 0.00000 173 2.4754 0.00000 174 2.5171 0.00000 175 2.7049 0.00000 176 2.8097 0.00000 177 2.8986 0.00000 178 2.9592 0.00000 179 3.0091 0.00000 180 3.0323 0.00000 181 3.0374 0.00000 182 3.1869 0.00000 183 3.2292 0.00000 184 3.3042 0.00000 185 3.4179 0.00000 186 3.5035 0.00000 187 3.5546 0.00000 188 3.7554 0.00000 189 3.7655 0.00000 190 3.8077 0.00000 191 3.8214 0.00000 192 3.9620 0.00000 193 4.1376 0.00000 194 4.1491 0.00000 195 4.1660 0.00000 196 4.2257 0.00000 197 4.2982 0.00000 198 4.4640 0.00000 199 4.5128 0.00000 200 4.6319 0.00000 201 4.7283 0.00000 202 4.9819 0.00000 203 4.9989 0.00000 204 5.0532 0.00000 205 5.1684 0.00000 206 5.2566 0.00000 207 5.2730 0.00000 208 5.3151 0.00000 209 5.3224 0.00000 210 5.3708 0.00000 211 5.4910 0.00000 212 5.5198 0.00000 213 5.5580 0.00000 214 5.5826 0.00000 215 5.6287 0.00000 216 5.6467 0.00000 217 5.7623 0.00000 218 5.7892 0.00000 219 5.8124 0.00000 220 5.8844 0.00000 221 5.8942 0.00000 222 5.9693 0.00000 223 5.9702 0.00000 224 6.0755 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5049 2.00000 2 -28.4959 2.00000 3 -26.3342 2.00000 4 -26.3297 2.00000 5 -25.6784 2.00000 6 -25.6319 2.00000 7 -25.4802 2.00000 8 -25.4402 2.00000 9 -25.3459 2.00000 10 -25.2313 2.00000 11 -25.0331 2.00000 12 -25.0106 2.00000 13 -24.6555 2.00000 14 -24.6423 2.00000 15 -24.4621 2.00000 16 -24.4510 2.00000 17 -24.4161 2.00000 18 -24.4017 2.00000 19 -24.1933 2.00000 20 -24.1626 2.00000 21 -24.1003 2.00000 22 -24.0243 2.00000 23 -23.3097 2.00000 24 -23.2978 2.00000 25 -23.1266 2.00000 26 -23.1261 2.00000 27 -22.1732 2.00000 28 -22.1726 2.00000 29 -21.8839 2.00000 30 -21.8826 2.00000 31 -21.6058 2.00000 32 -21.5634 2.00000 33 -21.3059 2.00000 34 -21.2522 2.00000 35 -20.3874 2.00000 36 -20.3497 2.00000 37 -20.3161 2.00000 38 -20.3073 2.00000 39 -20.1059 2.00000 40 -20.0676 2.00000 41 -14.7967 2.00000 42 -14.6204 2.00000 43 -14.1886 2.00000 44 -14.1769 2.00000 45 -13.8451 2.00000 46 -13.7657 2.00000 47 -13.3086 2.00000 48 -13.2491 2.00000 49 -13.0659 2.00000 50 -13.0046 2.00000 51 -12.7588 2.00000 52 -12.7317 2.00000 53 -12.5493 2.00000 54 -12.4841 2.00000 55 -11.9587 2.00000 56 -11.9104 2.00000 57 -11.5806 2.00000 58 -11.5109 2.00000 59 -11.4706 2.00000 60 -11.2708 2.00000 61 -11.2405 2.00000 62 -11.2109 2.00000 63 -10.9748 2.00000 64 -10.8559 2.00000 65 -10.8205 2.00000 66 -10.7777 2.00000 67 -10.7140 2.00000 68 -10.6329 2.00000 69 -10.5488 2.00000 70 -10.4604 2.00000 71 -10.2702 2.00000 72 -10.1970 2.00000 73 -10.0911 2.00000 74 -10.0530 2.00000 75 -10.0237 2.00000 76 -10.0097 2.00000 77 -9.9840 2.00000 78 -9.9489 2.00000 79 -9.7924 2.00000 80 -9.7799 2.00000 81 -9.6676 2.00000 82 -9.5887 2.00000 83 -9.5631 2.00000 84 -9.4907 2.00000 85 -9.1407 2.00000 86 -8.9002 2.00000 87 -8.8074 2.00000 88 -8.7011 2.00000 89 -8.5647 2.00000 90 -8.5501 2.00000 91 -8.3761 2.00000 92 -8.3476 2.00000 93 -8.2982 2.00000 94 -8.2688 2.00000 95 -8.1911 2.00000 96 -8.1296 2.00000 97 -8.0931 2.00000 98 -8.0853 2.00000 99 -8.0383 2.00000 100 -8.0115 2.00000 101 -7.9862 2.00000 102 -7.9508 2.00000 103 -7.9160 2.00000 104 -7.8085 2.00000 105 -7.8055 2.00000 106 -7.7535 2.00000 107 -7.7400 2.00000 108 -7.6767 2.00000 109 -7.6292 2.00000 110 -7.5461 2.00000 111 -7.4800 2.00000 112 -7.4765 2.00000 113 -7.4482 2.00000 114 -7.4286 2.00000 115 -7.0925 2.00000 116 -7.0474 2.00000 117 -6.8493 2.00000 118 -6.8335 2.00000 119 -6.7296 2.00000 120 -6.7007 2.00000 121 -6.6820 2.00000 122 -6.6391 2.00000 123 -6.4289 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----------------------------------------------------------------------------------- total drift: -0.019813 0.001614 0.002786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7819706624 eV energy without entropy= -504.7819706624 energy(sigma->0) = -504.78197066 d Force = 0.1947828E-03[ 0.625E-04, 0.327E-03] d Energy = 0.2591021E-03-0.643E-04 d Force =-0.6396962E+01[-0.640E+01,-0.640E+01] d Ewald =-0.6396962E+01 0.498E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2519500E-03 (-0.2254698E-02) number of electron 320.0000026 magnetization augmentation part 24.2962690 magnetization free energy = -0.499467705287E+03 energy without entropy= -0.499467705287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4714548E-04 (-0.5978368E-04) number of electron 320.0000026 magnetization augmentation part 24.2965111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0893 1.0893 free energy = -0.499467752432E+03 energy without entropy= -0.499467752432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4683410E-05 (-0.2430063E-05) number of electron 320.0000026 magnetization augmentation part 24.2965111 magnetization free energy = -0.499467747749E+03 energy without entropy= -0.499467747749E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5860 4 -44.5860 5-100.0604 6 -96.0559 7-100.0604 8 -96.0559 9 -79.8314 10 -75.7210 11 -79.8314 12 -75.7210 13 -80.1612 14 -75.3280 15 -80.1612 16 -75.3280 17 -79.3842 18 -76.1953 19 -79.3842 20 -76.1953 21 -79.7509 22 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-.460E+01 0.529E+02 -.247E+03 0.504E+01 -.586E+02 0.253E+03 -.461E+00 0.571E+01 -.622E+01 0.584E-03 -.410E-03 -.422E-03 -.330E+02 0.225E+02 -.634E+01 0.393E+02 -.252E+02 0.244E+01 -.632E+01 0.273E+01 0.386E+01 0.448E-03 -.133E-03 0.100E-02 -.460E+01 0.529E+02 -.247E+03 0.504E+01 -.586E+02 0.253E+03 -.461E+00 0.571E+01 -.622E+01 0.584E-03 -.410E-03 -.422E-03 -.330E+02 0.225E+02 -.634E+01 0.393E+02 -.252E+02 0.244E+01 -.632E+01 0.273E+01 0.386E+01 0.448E-03 -.133E-03 0.100E-02 ----------------------------------------------------------------------------------------------- 0.929E+00 0.298E+02 0.157E+03 -.123E-11 0.345E-12 -.243E-11 -.909E+00 -.298E+02 -.157E+03 -.227E-01 0.111E-02 0.578E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98198 9.77541 15.14306 0.007444 -0.004363 -0.008936 3.37674 4.82511 15.14306 0.007444 -0.004363 -0.008936 6.95327 9.14353 21.22821 0.009146 -0.004166 -0.004632 3.34804 4.19323 21.22821 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2.32633 18.95383 0.018823 0.004023 -0.006459 1.50683 7.22192 12.69805 0.006814 0.006829 0.004004 1.10666 0.59333 16.59601 0.000385 0.005879 0.002684 5.44039 8.78717 14.18932 -0.003713 -0.001841 0.007098 4.71189 5.54363 16.59601 0.000385 0.005879 0.002684 1.83515 3.83688 14.18932 -0.003713 -0.001841 0.007098 1.83010 5.16678 16.61314 0.000300 -0.008928 0.006364 4.91368 4.57167 13.92295 0.006566 0.000667 -0.003727 5.43534 0.21649 16.61314 0.000300 -0.008928 0.006364 1.30844 9.52197 13.92295 0.006566 0.000667 -0.003727 0.51763 7.69999 15.89518 0.006990 0.014678 0.013452 6.72508 1.87780 14.62474 0.005221 -0.011581 0.010861 4.12286 2.74969 15.89518 0.006990 0.014678 0.013452 3.11984 6.82809 14.62474 0.005221 -0.011581 0.010861 1.27768 0.59662 20.65638 -0.004984 -0.003769 -0.000575 1.25678 7.88710 21.99261 0.005425 -0.009973 0.005994 4.88292 5.54692 20.65638 -0.004984 -0.003769 -0.000575 4.86202 2.93681 21.99261 0.005425 -0.009973 0.005994 1.77534 5.50646 20.76882 0.008698 0.001964 0.015755 1.84968 2.91937 21.98309 -0.016765 -0.000439 0.007103 5.38057 0.55616 20.76882 0.008698 0.001964 0.015755 5.45492 7.86966 21.98309 -0.016765 -0.000439 0.007103 3.43813 5.12403 23.15709 -0.006289 0.003346 -0.000379 3.31926 3.38060 19.40187 0.000460 0.003939 -0.001798 7.04337 0.17374 23.15709 -0.006289 0.003346 -0.000379 6.92449 8.33090 19.40187 0.000460 0.003939 -0.001798 0.93552 1.34477 17.19084 0.000723 0.003190 -0.001089 5.76965 8.24695 13.35651 0.009388 -0.005784 -0.006730 4.54076 6.29506 17.19084 0.000723 0.003190 -0.001089 2.16442 3.29665 13.35651 0.009388 -0.005784 -0.006730 1.84758 0.09303 16.98941 -0.006731 0.002156 0.004786 4.75325 9.43163 13.88207 0.006353 -0.003963 -0.000113 5.45281 5.04332 16.98941 -0.006731 0.002156 0.004786 1.14801 4.48133 13.88207 0.006353 -0.003963 -0.000113 1.11029 4.60842 16.26314 0.004649 -0.002474 0.003339 5.75783 5.11369 13.94117 -0.004129 -0.004154 0.000200 4.71552 9.55872 16.26314 0.004649 -0.002474 0.003339 2.15260 0.16339 13.94117 -0.004129 -0.004154 0.000200 1.45744 6.08043 16.53969 0.005428 -0.002220 -0.001892 5.00232 3.82216 13.26326 0.001214 0.002016 0.001595 5.06268 1.13013 16.53969 0.005428 -0.002220 -0.001892 1.39709 8.77245 13.26326 0.001214 0.002016 0.001595 1.39989 7.89747 15.50254 0.013196 -0.002370 -0.000542 6.11545 1.98429 13.79162 -0.006532 0.010517 -0.002190 5.00512 2.94717 15.50254 0.013196 -0.002370 -0.000542 2.51022 6.93458 13.79162 -0.006532 0.010517 -0.002190 0.16472 7.02352 15.18260 -0.003836 -0.001077 -0.007846 0.34473 2.35752 14.40858 0.005460 0.002010 0.003321 3.76996 2.07322 15.18260 -0.003836 -0.001077 -0.007846 3.94996 7.30782 14.40858 0.005460 0.002010 0.003321 1.12184 1.19371 19.86145 -0.001180 -0.009377 -0.011859 1.21913 6.94921 21.66424 0.001388 0.008689 -0.016701 4.72708 6.14401 19.86145 -0.001180 -0.009377 -0.011859 4.82437 1.99892 21.66424 0.001388 0.008689 -0.016701 2.09936 0.07046 20.45497 -0.008319 -0.005478 0.007855 2.09655 8.20131 21.55131 -0.001332 0.001894 0.013189 5.70460 5.02075 20.45497 -0.008319 -0.005478 0.007855 5.70179 3.25101 21.55131 -0.001332 0.001894 0.013189 0.96422 4.96343 20.55338 -0.008917 -0.004706 -0.015018 1.00002 3.21982 21.56344 0.010367 -0.001030 0.003049 4.56946 0.01314 20.55338 -0.008917 -0.004706 -0.015018 4.60525 8.17012 21.56344 0.010367 -0.001030 0.003049 1.94279 6.10178 19.95542 -0.007979 0.002642 0.007597 1.85671 1.97017 21.69612 -0.004044 0.005207 0.005175 5.54802 1.15149 19.95542 -0.007979 0.002642 0.007597 5.46194 6.92047 21.69612 -0.004044 0.005207 0.005175 2.76167 5.78318 23.38949 -0.006461 0.014343 -0.003367 2.49649 3.17935 18.89666 0.003592 -0.000624 -0.007274 6.36691 0.83289 23.38949 -0.006461 0.014343 -0.003367 6.10172 8.12964 18.89666 0.003592 -0.000624 -0.007274 -0.13773 9.43036 23.88548 -0.012800 0.005531 -0.006950 0.49987 7.98397 18.91482 -0.008625 0.007232 -0.003072 3.46750 4.48006 23.88548 -0.012800 0.005531 -0.006950 4.10510 3.03367 18.91482 -0.008625 0.007232 -0.003072 ----------------------------------------------------------------------------------- total drift: -0.003092 0.001590 -0.003741 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7823600626 eV energy without entropy= -504.7823600626 energy(sigma->0) = -504.78236006 d Force = 0.3831597E-03[ 0.306E-03, 0.461E-03] d Energy = 0.3894002E-03-0.624E-05 d Force =-0.1282059E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1282060E+01 0.155E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000389 1 .order -0.000383 -0.000461 -0.000306 (g-gl).g = 0.857E-03 g.g = 0.226E-02 gl.gl = 0.384E-02 g(Force) = 0.226E-02 g(Stress)= 0.000E+00 ortho = 0.371E-03 gamma = 0.22316 trial = 0.19693 opt step = 0.58433 (harmonic = 0.58433) maximal distance =0.00142440 next E = -504.782654 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6644144E-04 (-0.8646129E-02) number of electron 320.0000027 magnetization augmentation part 24.2952112 magnetization free energy = -0.499467685991E+03 energy without entropy= -0.499467685991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1653897E-03 (-0.2145268E-03) number of electron 320.0000027 magnetization augmentation part 24.2956868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 1.1467 free energy = -0.499467851380E+03 energy without entropy= -0.499467851380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1750625E-04 (-0.8342940E-05) number of electron 320.0000027 magnetization augmentation part 24.2953566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 1.0596 1.6895 free energy = -0.499467833874E+03 energy without entropy= -0.499467833874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1314496E-05 (-0.2453455E-05) number of electron 320.0000027 magnetization augmentation part 24.2953566 magnetization free energy = -0.499467832560E+03 energy without entropy= -0.499467832560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6544 2 -41.6544 3 -44.5868 4 -44.5868 5-100.0609 6 -96.0575 7-100.0609 8 -96.0575 9 -79.8252 10 -75.7200 11 -79.8252 12 -75.7200 13 -80.1660 14 -75.3269 15 -80.1660 16 -75.3269 17 -79.3836 18 -76.1964 19 -79.3836 20 -76.1964 21 -79.7527 22 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-.451E+01 0.528E+02 -.247E+03 0.495E+01 -.585E+02 0.253E+03 -.452E+00 0.570E+01 -.622E+01 0.248E-03 -.270E-03 -.169E-03 -.330E+02 0.225E+02 -.633E+01 0.394E+02 -.253E+02 0.243E+01 -.632E+01 0.273E+01 0.386E+01 0.587E-04 0.310E-04 0.665E-03 -.451E+01 0.528E+02 -.247E+03 0.495E+01 -.585E+02 0.253E+03 -.452E+00 0.570E+01 -.622E+01 0.248E-03 -.270E-03 -.169E-03 -.330E+02 0.225E+02 -.633E+01 0.394E+02 -.253E+02 0.243E+01 -.632E+01 0.273E+01 0.386E+01 0.587E-04 0.310E-04 0.665E-03 ----------------------------------------------------------------------------------------------- 0.888E+00 0.295E+02 0.158E+03 0.405E-12 0.533E-13 0.101E-11 -.895E+00 -.295E+02 -.158E+03 0.329E-02 0.104E-01 0.321E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98263 9.77515 15.14323 0.006194 -0.005728 -0.008169 3.37739 4.82485 15.14323 0.006194 -0.005728 -0.008169 6.95312 9.14337 21.22812 0.008047 -0.002551 -0.004814 3.34788 4.19307 21.22812 0.008047 -0.002551 -0.004814 3.25391 8.20026 19.01337 0.037909 0.025762 -0.044081 3.81448 1.50116 12.62852 -0.030517 -0.028196 -0.019839 6.85914 3.24997 19.01337 0.037909 0.025762 -0.044081 0.20924 6.45145 12.62852 -0.030517 -0.028196 -0.019839 0.89891 2.47041 18.78882 -0.043889 -0.005599 0.010845 6.31785 7.37855 12.29173 0.020023 -0.006867 0.007776 4.50415 7.42071 18.78882 -0.043889 -0.005599 0.010845 2.71262 2.42826 12.29173 0.020023 -0.006867 0.007776 3.33483 8.74572 20.48511 -0.012578 -0.013786 0.018845 3.90383 0.33094 11.78904 0.009080 0.017879 0.016435 6.94007 3.79542 20.48511 -0.012578 -0.013786 0.018845 0.29859 5.28123 11.78904 0.009080 0.017879 0.016435 3.11473 9.34946 18.14823 -0.002318 -0.003296 -0.003985 3.56477 0.99891 14.10360 0.006076 0.000965 0.003517 6.71996 4.39917 18.14823 -0.002318 -0.003296 -0.003985 -0.04046 5.94920 14.10360 0.006076 0.000965 0.003517 2.09590 7.27677 18.95369 -0.000269 -0.001635 -0.006390 5.11248 2.27168 12.69818 0.022308 0.013849 0.006197 5.70114 2.32647 18.95369 -0.000269 -0.001635 -0.006390 1.50725 7.22197 12.69818 0.022308 0.013849 0.006197 1.10705 0.59381 16.59613 -0.004639 -0.006027 -0.015293 5.44041 8.78726 14.18936 0.019011 -0.023139 0.011220 4.71229 5.54411 16.59613 -0.004639 -0.006027 -0.015293 1.83517 3.83697 14.18936 0.019011 -0.023139 0.011220 1.83055 5.16629 16.61348 -0.014192 -0.035832 -0.001661 4.91410 4.57194 13.92269 -0.001408 -0.010006 -0.006417 5.43579 0.21599 16.61348 -0.014192 -0.035832 -0.001661 1.30887 9.52223 13.92269 -0.001408 -0.010006 -0.006417 0.51799 7.70016 15.89577 0.018216 0.008360 -0.009371 6.72519 1.87729 14.62536 0.013771 0.005232 -0.007186 4.12323 2.74986 15.89577 0.018216 0.008360 -0.009371 3.11995 6.82758 14.62536 0.013771 0.005232 -0.007186 1.27748 0.59648 20.65630 -0.015763 0.001125 0.005189 1.25666 7.88672 21.99248 -0.002566 0.008510 0.014613 4.88272 5.54678 20.65630 -0.015763 0.001125 0.005189 4.86190 2.93643 21.99248 -0.002566 0.008510 0.014613 1.77565 5.50643 20.76904 -0.043977 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13.94110 0.001728 -0.000416 -0.000507 1.45783 6.07952 16.54026 0.000778 0.012105 -0.002832 5.00277 3.82209 13.26321 0.001037 0.008385 0.005296 5.06307 1.12922 16.54026 0.000778 0.012105 -0.002832 1.39754 8.77238 13.26321 0.001037 0.008385 0.005296 1.40083 7.89699 15.50301 -0.003145 -0.005717 0.008393 6.11554 1.98459 13.79187 -0.000430 0.005881 0.007816 5.00607 2.94669 15.50301 -0.003145 -0.005717 0.008393 2.51031 6.93489 13.79187 -0.000430 0.005881 0.007816 0.16505 7.02344 15.18254 0.000204 0.006446 0.003075 0.34504 2.35744 14.40889 -0.009183 -0.007292 0.009142 3.77029 2.07315 15.18254 0.000204 0.006446 0.003075 3.95027 7.30773 14.40889 -0.009183 -0.007292 0.009142 1.12159 1.19378 19.86151 -0.001696 -0.007196 -0.014343 1.21852 6.94947 21.66377 0.003205 -0.008880 -0.021747 4.72683 6.14408 19.86151 -0.001696 -0.007196 -0.014343 4.82375 1.99917 21.66377 0.003205 -0.008880 -0.021747 2.09873 0.07038 20.45503 0.001729 -0.009838 0.004444 2.09611 8.20130 21.55118 0.003326 0.001013 0.011505 5.70397 5.02068 20.45503 0.001729 -0.009838 0.004444 5.70134 3.25101 21.55118 0.003326 0.001013 0.011505 0.96315 4.96308 20.55265 0.036687 0.021610 0.002133 1.00014 3.21983 21.56318 -0.013278 0.005533 -0.007571 4.56839 0.01278 20.55265 0.036687 0.021610 0.002133 4.60538 8.17013 21.56318 -0.013278 0.005533 -0.007571 1.94216 6.10176 19.95527 -0.002637 0.000173 0.013987 1.85654 1.97047 21.69678 -0.005768 -0.002582 0.002218 5.54740 1.15146 19.95527 -0.002637 0.000173 0.013987 5.46177 6.92077 21.69678 -0.005768 -0.002582 0.002218 2.76129 5.78402 23.38849 -0.005340 0.013655 -0.004902 2.49632 3.17966 18.89637 -0.002185 -0.002442 -0.009883 6.36652 0.83372 23.38849 -0.005340 0.013655 -0.004902 6.10155 8.12996 18.89637 -0.002185 -0.002442 -0.009883 -0.13919 9.43110 23.88561 -0.012503 0.007663 -0.009785 0.49955 7.98418 18.91462 -0.007811 0.006509 -0.004629 3.46604 4.48081 23.88561 -0.012503 0.007663 -0.009785 4.10478 3.03389 18.91462 -0.007811 0.006509 -0.004629 ----------------------------------------------------------------------------------- total drift: -0.003740 -0.000407 -0.001970 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7826279596 eV energy without entropy= -504.7826279596 energy(sigma->0) = -504.78262796 d Force = 0.2620128E-03[-0.770E-04, 0.601E-03] d Energy = 0.2678970E-03-0.588E-05 d Force =-0.2523241E+01[-0.252E+01,-0.252E+01] d Ewald =-0.2523241E+01-0.306E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1684242E-03 (-0.2689871E-02) number of electron 320.0000027 magnetization augmentation part 24.2951056 magnetization free energy = -0.499468002298E+03 energy without entropy= -0.499468002298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4612367E-04 (-0.5683043E-04) number of electron 320.0000027 magnetization augmentation part 24.2951735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 0.9210 free energy = -0.499468048422E+03 energy without entropy= -0.499468048422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4074289E-05 (-0.1461754E-05) number of electron 320.0000027 magnetization augmentation part 24.2951735 magnetization free energy = -0.499468044348E+03 energy without entropy= -0.499468044348E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6540 2 -41.6540 3 -44.5869 4 -44.5869 5-100.0605 6 -96.0582 7-100.0605 8 -96.0582 9 -79.8244 10 -75.7197 11 -79.8244 12 -75.7197 13 -80.1659 14 -75.3299 15 -80.1659 16 -75.3299 17 -79.3874 18 -76.1970 19 -79.3874 20 -76.1970 21 -79.7488 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289092 Edisp (eV): -5.31487 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 78794.51158 79223.69981-85727.00948 -387.96909 377.72930 328.41401 Hartree 83582.94959 83929.77491-77964.50433 -203.12649 184.06991 190.51947 E(xc) -1470.84592 -1470.10842 -1473.81258 -0.84906 1.01934 0.88412 Local ************************159326.90091 557.32158 -523.32252 -491.99666 n-local -842.97898 -835.44019 -857.24731 -2.99982 0.63047 1.18571 augment 207.42113 208.62364 219.96109 2.16245 -2.49782 -1.65103 Kinetic 6072.54701 6076.52469 6265.76849 35.63288 -37.23267 -28.41991 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70651 -6.45182 -5.81866 0.08008 -0.13375 -0.00102 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-.447E+01 0.528E+02 -.247E+03 0.491E+01 -.585E+02 0.253E+03 -.448E+00 0.570E+01 -.623E+01 0.704E-03 -.426E-03 -.128E-03 -.331E+02 0.225E+02 -.632E+01 0.394E+02 -.253E+02 0.242E+01 -.632E+01 0.273E+01 0.386E+01 -.192E-03 -.702E-05 0.249E-03 -.447E+01 0.528E+02 -.247E+03 0.491E+01 -.585E+02 0.253E+03 -.448E+00 0.570E+01 -.623E+01 0.704E-03 -.426E-03 -.128E-03 -.331E+02 0.225E+02 -.632E+01 0.394E+02 -.253E+02 0.242E+01 -.632E+01 0.273E+01 0.386E+01 -.192E-03 -.702E-05 0.249E-03 ----------------------------------------------------------------------------------------------- 0.894E+00 0.292E+02 0.158E+03 0.163E-12 -.355E-12 -.681E-12 -.875E+00 -.292E+02 -.158E+03 -.217E-01 0.377E-01 -.143E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98297 9.77499 15.14325 0.005033 -0.005956 -0.007729 3.37774 4.82469 15.14325 0.005033 -0.005956 -0.007729 6.95310 9.14327 21.22805 0.006821 -0.001814 -0.003849 3.34787 4.19298 21.22805 0.006821 -0.001814 -0.003849 3.25386 8.20064 19.01318 0.028589 0.006432 -0.035322 3.81471 1.50102 12.62851 -0.026739 -0.012840 -0.010632 6.85910 3.25034 19.01318 0.028589 0.006432 -0.035322 0.20947 6.45131 12.62851 -0.026739 -0.012840 -0.010632 0.89849 2.47022 18.78893 -0.037038 -0.001332 0.007912 6.31822 7.37867 12.29182 0.019912 -0.007754 0.006491 4.50372 7.42052 18.78893 -0.037038 -0.001332 0.007912 2.71298 2.42837 12.29182 0.019912 -0.007754 0.006491 3.33453 8.74529 20.48535 -0.010936 -0.007909 0.012166 3.90412 0.33099 11.78915 0.009987 0.009715 0.009968 6.93977 3.79500 20.48535 -0.010936 -0.007909 0.012166 0.29889 5.28129 11.78915 0.009987 0.009715 0.009968 3.11451 9.34963 18.14794 -0.000342 0.000936 -0.002752 3.56496 0.99882 14.10367 0.007388 0.002202 0.002723 6.71975 4.39934 18.14794 -0.000342 0.000936 -0.002752 -0.04028 5.94911 14.10367 0.007388 0.002202 0.002723 2.09594 7.27682 18.95357 -0.001331 0.003459 -0.007672 5.11283 2.27180 12.69828 0.016742 0.008118 0.006674 5.70117 2.32653 18.95357 -0.001331 0.003459 -0.007672 1.50760 7.22210 12.69828 0.016742 0.008118 0.006674 1.10721 0.59400 16.59607 -0.004989 -0.003050 -0.014629 5.44055 8.78714 14.18946 0.019679 -0.023620 0.007741 4.71244 5.54429 16.59607 -0.004989 -0.003050 -0.014629 1.83532 3.83685 14.18946 0.019679 -0.023620 0.007741 1.83066 5.16581 16.61363 -0.009560 -0.029117 0.000913 4.91429 4.57199 13.92253 -0.002254 -0.007534 -0.004565 5.43590 0.21551 16.61363 -0.009560 -0.029117 0.000913 1.30905 9.52229 13.92253 -0.002254 -0.007534 -0.004565 0.51829 7.70030 15.89599 0.016547 0.003765 -0.014409 6.72533 1.87708 14.62560 0.012156 0.006339 -0.009481 4.12352 2.75000 15.89599 0.016547 0.003765 -0.014409 3.12010 6.82738 14.62560 0.012156 0.006339 -0.009481 1.27728 0.59643 20.65630 -0.016916 0.002881 0.003647 1.25658 7.88660 21.99252 -0.005248 0.008733 0.014960 4.88251 5.54672 20.65630 -0.016916 0.002881 0.003647 4.86182 2.93631 21.99252 -0.005248 0.008733 0.014960 1.77549 5.50625 20.76908 -0.047523 -0.022923 -0.013452 1.84858 2.91969 21.98332 0.015149 -0.000072 0.022764 5.38072 0.55595 20.76908 -0.047523 -0.022923 -0.013452 5.45381 7.86998 21.98332 0.015149 -0.000072 0.022764 3.43735 5.12462 23.15666 -0.009610 0.005740 0.002332 3.31886 3.38074 19.40162 -0.000132 0.005022 0.002091 7.04258 0.17433 23.15666 -0.009610 0.005740 0.002332 6.92409 8.33103 19.40162 -0.000132 0.005022 0.002091 0.93561 1.34515 17.19061 -0.000560 0.014270 0.009655 5.77070 8.24654 13.35645 0.004933 -0.001089 0.000014 4.54085 6.29544 17.19061 -0.000560 0.014270 0.009655 2.16546 3.29625 13.35645 0.004933 -0.001089 0.000014 1.84754 0.09321 16.98952 -0.001188 0.000581 0.009452 4.75411 9.43137 13.88205 -0.008885 0.009374 -0.007891 5.45277 5.04351 16.98952 -0.001188 0.000581 0.009452 1.14888 4.48107 13.88205 -0.008885 0.009374 -0.007891 1.11081 4.60758 16.26251 0.017868 0.006192 0.008845 5.75833 5.11368 13.94106 0.002677 0.000056 -0.000583 4.71604 9.55787 16.26251 0.017868 0.006192 0.008845 2.15310 0.16339 13.94106 0.002677 0.000056 -0.000583 1.45802 6.07917 16.54051 0.002517 0.008460 -0.002260 5.00299 3.82211 13.26322 0.001398 0.006025 0.002962 5.06326 1.12888 16.54051 0.002517 0.008460 -0.002260 1.39775 8.77240 13.26322 0.001398 0.006025 0.002962 1.40125 7.89673 15.50329 -0.003321 -0.005579 0.008793 6.11559 1.98478 13.79204 0.000609 0.004034 0.009899 5.00649 2.94643 15.50329 -0.003321 -0.005579 0.008793 2.51035 6.93507 13.79204 0.000609 0.004034 0.009899 0.16521 7.02345 15.18253 0.002446 0.009898 0.007476 0.34512 2.35735 14.40910 -0.008881 -0.007579 0.009822 3.77044 2.07316 15.18253 0.002446 0.009898 0.007476 3.95035 7.30765 14.40910 -0.008881 -0.007579 0.009822 1.12146 1.19377 19.86144 -0.002219 -0.008091 -0.012220 1.21825 6.94953 21.66339 0.003712 -0.010080 -0.021112 4.72670 6.14406 19.86144 -0.002219 -0.008091 -0.012220 4.82348 1.99923 21.66339 0.003712 -0.010080 -0.021112 2.09845 0.07028 20.45509 0.003157 -0.010321 0.004478 2.09592 8.20130 21.55119 0.005175 0.000879 0.010491 5.70368 5.02057 20.45509 0.003157 -0.010321 0.004478 5.70116 3.25101 21.55119 0.005175 0.000879 0.010491 0.96290 4.96306 20.55232 0.038890 0.021901 0.005211 1.00011 3.21988 21.56300 -0.016730 0.006419 -0.008854 4.56814 0.01277 20.55232 0.038890 0.021901 0.005211 4.60534 8.17017 21.56300 -0.016730 0.006419 -0.008854 1.94185 6.10175 19.95530 -0.000338 -0.000024 0.015454 1.85642 1.97060 21.69711 -0.006187 -0.004439 0.001687 5.54708 1.15146 19.95530 -0.000338 -0.000024 0.015454 5.46165 6.92089 21.69711 -0.006187 -0.004439 0.001687 2.76107 5.78450 23.38798 -0.003351 0.011627 -0.005824 2.49622 3.17980 18.89617 -0.000808 -0.002088 -0.008275 6.36630 0.83421 23.38798 -0.003351 0.011627 -0.005824 6.10145 8.13009 18.89617 -0.000808 -0.002088 -0.008275 -0.13997 9.43151 23.88561 -0.012337 0.005173 -0.006894 0.49934 7.98433 18.91450 -0.003965 0.004978 -0.006212 3.46527 4.48121 23.88561 -0.012337 0.005173 -0.006894 4.10458 3.03403 18.91450 -0.003965 0.004978 -0.006212 ----------------------------------------------------------------------------------- total drift: -0.002590 0.000589 -0.001761 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7829174500 eV energy without entropy= -504.7829174500 energy(sigma->0) = -504.78291745 d Force = 0.2856605E-03[ 0.255E-03, 0.316E-03] d Energy = 0.2894904E-03-0.383E-05 d Force =-0.9873759E+00[-0.987E+00,-0.988E+00] d Ewald =-0.9873754E+00-0.501E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000289 1 .order -0.000286 -0.000316 -0.000255 (g-gl).g = 0.286E-02 g.g = 0.245E-02 gl.gl = 0.226E-02 g(Force) = 0.245E-02 g(Stress)= 0.000E+00 ortho =-0.199E-03 gamma = 1.26616 trial = 0.14410 opt step = 0.57639 (harmonic = 0.74063) maximal distance =0.00194762 next E = -504.783441 (d E = -0.00081) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1684589E-03 (-0.2411469E-01) number of electron 320.0000027 magnetization augmentation part 24.2943408 magnetization free energy = -0.499467879963E+03 energy without entropy= -0.499467879963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3875775E-03 (-0.4920905E-03) number of electron 320.0000027 magnetization augmentation part 24.2945339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 0.9275 free energy = -0.499468267541E+03 energy without entropy= -0.499468267541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3552953E-04 (-0.1320439E-04) number of electron 320.0000027 magnetization augmentation part 24.2944024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 0.9770 1.6915 free energy = -0.499468232011E+03 energy without entropy= -0.499468232011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1048457E-04 (-0.9152247E-05) number of electron 320.0000027 magnetization augmentation part 24.2942944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 2.1165 0.9312 0.9312 free energy = -0.499468221527E+03 energy without entropy= -0.499468221527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8555980E-06 (-0.1492364E-05) number of electron 320.0000027 magnetization augmentation part 24.2942944 magnetization free energy = -0.499468220671E+03 energy without entropy= -0.499468220671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6532 2 -41.6532 3 -44.5854 4 -44.5854 5-100.0598 6 -96.0636 7-100.0598 8 -96.0636 9 -79.8235 10 -75.7250 11 -79.8235 12 -75.7250 13 -80.1635 14 -75.3417 15 -80.1635 16 -75.3417 17 -79.3970 18 -76.2007 19 -79.3970 20 -76.2007 21 -79.7384 22 -75.9601 23 -79.7384 24 -75.9601 25 -78.5558 26 -77.1053 27 -78.5558 28 -77.1053 29 -78.3923 30 -76.6926 31 -78.3923 32 -76.6926 33 -77.5460 34 -77.3012 35 -77.5460 36 -77.3012 37 -80.7377 38 -80.7081 39 -80.7377 40 -80.7081 41 -80.6740 42 -80.5429 43 -80.6740 44 -80.5429 45 -81.6312 46 -79.8731 47 -81.6312 48 -79.8731 49 -42.4894 50 -39.3740 51 -42.4894 52 -39.3740 53 -42.3329 54 -40.5779 55 -42.3329 56 -40.5779 57 -42.2725 58 -39.8536 59 -42.2725 60 -39.8536 61 -41.8232 62 -39.8072 63 -41.8232 64 -39.8072 65 -41.3830 66 -39.7520 67 -41.3830 68 -39.7520 69 -40.0012 70 -41.0257 71 -40.0012 72 -41.0257 73 -43.7370 74 -44.1677 75 -43.7370 76 -44.1677 77 -44.1089 78 -44.0886 79 -44.1089 80 -44.0886 81 -43.9944 82 -44.0819 83 -43.9944 84 -44.0819 85 -43.4159 86 -44.0231 87 -43.4159 88 -44.0231 89 -45.4801 90 -43.2579 91 -45.4801 92 -43.2579 93 -45.4581 94 -43.2232 95 -45.4581 96 -43.2232 E-fermi : -1.7175 XC(G=0): -4.2276 alpha+bet : -3.1374 Fermi energy: -1.7175251729 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5065 2.00000 2 -28.4885 2.00000 3 -26.3337 2.00000 4 -26.3244 2.00000 5 -25.6985 2.00000 6 -25.5994 2.00000 7 -25.5041 2.00000 8 -25.4224 2.00000 9 -25.3955 2.00000 10 -25.1616 2.00000 11 -25.0419 2.00000 12 -24.9947 2.00000 13 -24.5989 2.00000 14 -24.5918 2.00000 15 -24.4712 2.00000 16 -24.4489 2.00000 17 -24.3619 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-389.33002 376.44675 328.45816 Hartree 83585.89013 83933.04052-77967.73028 -203.41354 183.44487 190.42374 E(xc) -1470.83892 -1470.09617 -1473.79505 -0.85277 1.01683 0.88522 Local ************************159332.51170 558.78050 -521.54172 -491.84795 n-local -843.02805 -835.36786 -857.18842 -3.04217 0.62654 1.18856 augment 207.43453 208.61282 219.93827 2.16940 -2.48657 -1.65923 Kinetic 6072.94660 6076.32827 6265.39606 35.84088 -37.04737 -28.53897 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70777 -6.45320 -5.81879 0.07999 -0.13390 -0.00145 ------------------------------------------------------------------------------------- Total 3.23734 1.38836 -3.12736 0.23227 0.32541 -1.09192 in kB 2.79448 1.19844 -2.69954 0.20050 0.28090 -0.94255 external pressure = 0.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors 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0.273E+01 0.387E+01 -.142E-03 0.103E-03 -.399E-03 ----------------------------------------------------------------------------------------------- 0.867E+00 0.285E+02 0.158E+03 -.583E-12 -.462E-13 0.334E-11 -.863E+00 -.285E+02 -.158E+03 0.110E-02 -.576E-02 -.145E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98402 9.77450 15.14331 0.001974 -0.006386 -0.006513 3.37878 4.82420 15.14331 0.001974 -0.006386 -0.006513 6.95305 9.14299 21.22783 0.002883 0.000203 0.000339 3.34782 4.19269 21.22783 0.002883 0.000203 0.000339 3.25373 8.20176 19.01263 -0.003835 -0.054381 -0.002911 3.81540 1.50060 12.62849 -0.009255 0.037509 0.021141 6.85896 3.25147 19.01263 -0.003835 -0.054381 -0.002911 0.21016 6.45089 12.62849 -0.009255 0.037509 0.021141 0.89722 2.46967 18.78927 -0.014033 0.013478 -0.003038 6.31932 7.37901 12.29211 0.021614 -0.014788 0.004306 4.50245 7.41996 18.78927 -0.014033 0.013478 -0.003038 2.71409 2.42871 12.29211 0.021614 -0.014788 0.004306 3.33363 8.74402 20.48610 -0.004464 0.013037 -0.012444 3.90501 0.33115 11.78949 0.010738 -0.015650 -0.010822 6.93887 3.79372 20.48610 -0.004464 0.013037 -0.012444 0.29977 5.28145 11.78949 0.010738 -0.015650 -0.010822 3.11387 9.35015 18.14707 0.009250 0.010052 0.005083 3.56551 0.99855 14.10388 0.010234 0.006734 -0.001580 6.71911 4.39986 18.14707 0.009250 0.010052 0.005083 -0.03973 5.94884 14.10388 0.010234 0.006734 -0.001580 2.09604 7.27699 18.95323 -0.005455 0.018026 -0.011987 5.11388 2.27217 12.69858 0.000032 -0.008873 0.005373 5.70128 2.32669 18.95323 -0.005455 0.018026 -0.011987 1.50865 7.22246 12.69858 0.000032 -0.008873 0.005373 1.10767 0.59455 16.59591 -0.008124 0.003098 -0.012006 5.44098 8.78679 14.18976 0.020963 -0.025562 -0.004718 4.71290 5.54484 16.59591 -0.008124 0.003098 -0.012006 1.83574 3.83649 14.18976 0.020963 -0.025562 -0.004718 1.83100 5.16436 16.61408 0.003324 -0.000643 0.008444 4.91486 4.57216 13.92204 -0.007683 -0.000815 0.003074 5.43624 0.21407 16.61408 0.003324 -0.000643 0.008444 1.30962 9.52246 13.92204 -0.007683 -0.000815 0.003074 0.51918 7.70071 15.89663 0.007877 -0.013226 -0.033993 6.72578 1.87647 14.62633 0.004959 0.012999 -0.019625 4.12441 2.75042 15.89663 0.007877 -0.013226 -0.033993 3.12054 6.82677 14.62633 0.004959 0.012999 -0.019625 1.27666 0.59625 20.65629 -0.019275 0.009098 -0.001964 1.25635 7.88624 21.99265 -0.014531 0.010736 0.017026 4.88190 5.54655 20.65629 -0.019275 0.009098 -0.001964 4.86159 2.93594 21.99265 -0.014531 0.010736 0.017026 1.77501 5.50570 20.76921 -0.058636 -0.017761 -0.032181 1.84768 2.91998 21.98386 0.030479 0.001002 0.026803 5.38025 0.55540 20.76921 -0.058636 -0.017761 -0.032181 5.45292 7.87027 21.98386 0.030479 0.001002 0.026803 3.43650 5.12520 23.15632 -0.014536 0.016810 -0.002960 3.31855 3.38094 19.40142 -0.016365 0.004538 0.000528 7.04174 0.17491 23.15632 -0.014536 0.016810 -0.002960 6.92378 8.33124 19.40142 -0.016365 0.004538 0.000528 0.93569 1.34575 17.19055 0.000765 0.007677 0.005202 5.77179 8.24611 13.35635 0.000352 0.004155 0.009910 4.54092 6.29604 17.19055 0.000765 0.007677 0.005202 2.16655 3.29582 13.35635 0.000352 0.004155 0.009910 1.84748 0.09339 16.98975 -0.000883 0.001307 0.009987 4.75480 9.43127 13.88190 -0.004290 0.004717 -0.004391 5.45271 5.04369 16.98975 -0.000883 0.001307 0.009987 1.14957 4.48097 13.88190 -0.004290 0.004717 -0.004391 1.11163 4.60691 16.26207 0.000458 -0.008215 -0.000764 5.75884 5.11367 13.94095 0.005313 0.001486 -0.000310 4.71687 9.55721 16.26207 0.000458 -0.008215 -0.000764 2.15361 0.16338 13.94095 0.005313 0.001486 -0.000310 1.45859 6.07814 16.54125 0.007788 -0.003302 -0.000534 5.00364 3.82218 13.26326 0.002257 -0.002004 -0.004272 5.06383 1.12785 16.54125 0.007788 -0.003302 -0.000534 1.39841 8.77248 13.26326 0.002257 -0.002004 -0.004272 1.40252 7.89593 15.50413 -0.003673 -0.005341 0.009967 6.11571 1.98533 13.79256 0.003828 -0.001368 0.016171 5.00776 2.94564 15.50413 -0.003673 -0.005341 0.009967 2.51047 6.93563 13.79256 0.003828 -0.001368 0.016171 0.16568 7.02348 15.18251 0.009958 0.021533 0.021704 0.34536 2.35709 14.40974 -0.007726 -0.008185 0.011662 3.77091 2.07319 15.18251 0.009958 0.021533 0.021704 3.95060 7.30738 14.40974 -0.007726 -0.008185 0.011662 1.12108 1.19371 19.86122 -0.003871 -0.011330 -0.005043 1.21744 6.94970 21.66227 0.005139 -0.013755 -0.019049 4.72631 6.14401 19.86122 -0.003871 -0.011330 -0.005043 4.82268 1.99941 21.66227 0.005139 -0.013755 -0.019049 2.09759 0.06997 20.45527 0.007337 -0.012037 0.004849 2.09537 8.20131 21.55125 0.011093 0.000524 0.007418 5.70283 5.02026 20.45527 0.007337 -0.012037 0.004849 5.70060 3.25102 21.55125 0.011093 0.000524 0.007418 0.96215 4.96301 20.55133 0.045877 0.023049 0.015093 1.00001 3.22001 21.56247 -0.028285 0.009369 -0.012919 4.56739 0.01271 20.55133 0.045877 0.023049 0.015093 4.60524 8.17031 21.56247 -0.028285 0.009369 -0.012919 1.94090 6.10172 19.95539 0.006255 -0.001360 0.021214 1.85605 1.97097 21.69809 -0.007377 -0.010085 0.000562 5.54614 1.15143 19.95539 0.006255 -0.001360 0.021214 5.46129 6.92126 21.69809 -0.007377 -0.010085 0.000562 2.76041 5.78596 23.38645 0.002145 0.006172 -0.008611 2.49593 3.18019 18.89556 0.003908 -0.000741 -0.003324 6.36565 0.83567 23.38645 0.002145 0.006172 -0.008611 6.10117 8.13049 18.89556 0.003908 -0.000741 -0.003324 -0.14229 9.43272 23.88559 -0.012391 -0.001779 0.000949 0.49873 7.98476 18.91412 0.007889 0.000282 -0.010847 3.46295 4.48242 23.88559 -0.012391 -0.001779 0.000949 4.10396 3.03447 18.91412 0.007889 0.000282 -0.010847 ----------------------------------------------------------------------------------- total drift: 0.005404 0.003369 -0.001691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7833257390 eV energy without entropy= -504.7833257390 energy(sigma->0) = -504.78332574 d Force = 0.4182696E-03[ 0.719E-04, 0.765E-03] d Energy = 0.4082890E-03 0.998E-05 d Force =-0.2959320E+01[-0.296E+01,-0.296E+01] d Ewald =-0.2959320E+01 0.413E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2486975E-03 (-0.6423613E-02) number of electron 320.0000027 magnetization augmentation part 24.2942663 magnetization free energy = -0.499468470224E+03 energy without entropy= -0.499468470224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1396540E-03 (-0.1581407E-03) number of electron 320.0000027 magnetization augmentation part 24.2942513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1357 1.1357 free energy = -0.499468609878E+03 energy without entropy= -0.499468609878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1500218E-04 (-0.4182303E-05) number of electron 320.0000027 magnetization augmentation part 24.2943320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 0.9973 1.8119 free energy = -0.499468594876E+03 energy without entropy= -0.499468594876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2150737E-05 (-0.1435584E-05) number of electron 320.0000027 magnetization augmentation part 24.2943320 magnetization free energy = -0.499468592725E+03 energy without entropy= -0.499468592725E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6540 2 -41.6540 3 -44.5859 4 -44.5859 5-100.0598 6 -96.0637 7-100.0598 8 -96.0637 9 -79.8273 10 -75.7298 11 -79.8273 12 -75.7298 13 -80.1614 14 -75.3382 15 -80.1614 16 -75.3382 17 -79.3948 18 -76.2017 19 -79.3948 20 -76.2017 21 -79.7393 22 -75.9593 23 -79.7393 24 -75.9593 25 -78.5565 26 -77.1061 27 -78.5565 28 -77.1061 29 -78.3934 30 -76.6932 31 -78.3934 32 -76.6932 33 -77.5489 34 -77.3023 35 -77.5489 36 -77.3023 37 -80.7380 38 -80.7072 39 -80.7380 40 -80.7072 41 -80.6777 42 -80.5412 43 -80.6777 44 -80.5412 45 -81.6299 46 -79.8751 47 -81.6299 48 -79.8751 49 -42.4882 50 -39.3772 51 -42.4882 52 -39.3772 53 -42.3313 54 -40.5732 55 -42.3313 56 -40.5732 57 -42.2744 58 -39.8537 59 -42.2744 60 -39.8537 61 -41.8239 62 -39.8078 63 -41.8239 64 -39.8078 65 -41.3887 66 -39.7535 67 -41.3887 68 -39.7535 69 -40.0064 70 -41.0301 71 -40.0064 72 -41.0301 73 -43.7388 74 -44.1638 75 -43.7388 76 -44.1638 77 -44.1054 78 -44.0853 79 -44.1054 80 -44.0853 81 -44.0094 82 -44.0728 83 -44.0094 84 -44.0728 85 -43.4204 86 -44.0206 87 -43.4204 88 -44.0206 89 -45.4806 90 -43.2613 91 -45.4806 92 -43.2613 93 -45.4555 94 -43.2225 95 -45.4555 96 -43.2225 E-fermi : -1.7175 XC(G=0): -4.2347 alpha+bet : -3.1374 Fermi energy: -1.7175031945 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5076 2.00000 2 -28.4896 2.00000 3 -26.3326 2.00000 4 -26.3233 2.00000 5 -25.6981 2.00000 6 -25.5995 2.00000 7 -25.5040 2.00000 8 -25.4215 2.00000 9 -25.3949 2.00000 10 -25.1623 2.00000 11 -25.0421 2.00000 12 -24.9946 2.00000 13 -24.5996 2.00000 14 -24.5924 2.00000 15 -24.4720 2.00000 16 -24.4497 2.00000 17 -24.3669 2.00000 18 -24.3500 2.00000 19 -24.3040 2.00000 20 -24.2895 2.00000 21 -24.1265 2.00000 22 -24.0216 2.00000 23 -23.3130 2.00000 24 -23.2892 2.00000 25 -23.1268 2.00000 26 -23.1257 2.00000 27 -22.1690 2.00000 28 -22.1682 2.00000 29 -21.8507 2.00000 30 -21.8419 2.00000 31 -21.6452 2.00000 32 -21.5603 2.00000 33 -21.3462 2.00000 34 -21.2321 2.00000 35 -20.4120 2.00000 36 -20.3468 2.00000 37 -20.3163 2.00000 38 -20.2882 2.00000 39 -20.1356 2.00000 40 -20.0586 2.00000 41 -14.8199 2.00000 42 -14.4265 2.00000 43 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94 -8.2934 2.00000 95 -8.1993 2.00000 96 -8.1672 2.00000 97 -8.0972 2.00000 98 -8.0717 2.00000 99 -7.9494 2.00000 100 -7.9450 2.00000 101 -7.8842 2.00000 102 -7.8798 2.00000 103 -7.8743 2.00000 104 -7.8634 2.00000 105 -7.8060 2.00000 106 -7.7947 2.00000 107 -7.7267 2.00000 108 -7.7203 2.00000 109 -7.7012 2.00000 110 -7.5022 2.00000 111 -7.4977 2.00000 112 -7.4757 2.00000 113 -7.4315 2.00000 114 -7.3208 2.00000 115 -7.1609 2.00000 116 -6.9498 2.00000 117 -6.8258 2.00000 118 -6.8018 2.00000 119 -6.7910 2.00000 120 -6.7351 2.00000 121 -6.6971 2.00000 122 -6.6594 2.00000 123 -6.5091 2.00000 124 -6.5001 2.00000 125 -6.3431 2.00000 126 -6.3318 2.00000 127 -6.2204 2.00000 128 -6.2133 2.00000 129 -6.1639 2.00000 130 -6.0773 2.00000 131 -6.0213 2.00000 132 -5.9604 2.00000 133 -5.3862 2.00000 134 -5.3110 2.00000 135 -5.3064 2.00000 136 -5.2030 2.00000 137 -5.0312 2.00000 138 -4.9656 2.00000 139 -4.8579 2.00000 140 -4.7856 2.00000 141 -4.5102 2.00000 142 -4.5014 2.00000 143 -4.4517 2.00000 144 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70844 -6.45377 -5.81888 0.08018 -0.13409 -0.00178 ------------------------------------------------------------------------------------- Total 3.36092 1.32766 -3.19298 0.31362 0.34734 -1.09984 in kB 2.90116 1.14604 -2.75619 0.27071 0.29982 -0.94938 external pressure = 0.43 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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-0.006048 3.37921 4.82395 15.14326 0.000139 -0.005119 -0.006048 6.95306 9.14288 21.22775 0.000520 0.000822 0.003014 3.34783 4.19259 21.22775 0.000520 0.000822 0.003014 3.25363 8.20160 19.01238 -0.017080 -0.020749 -0.000709 3.81556 1.50086 12.62872 0.015515 0.004096 0.009251 6.85886 3.25130 19.01238 -0.017080 -0.020749 -0.000709 0.21033 6.45115 12.62872 0.015515 0.004096 0.009251 0.89657 2.46960 18.78937 0.006952 0.005266 -0.009048 6.31999 7.37898 12.29227 0.004019 -0.002501 -0.001687 4.50180 7.41990 18.78937 0.006952 0.005266 -0.009048 2.71475 2.42868 12.29227 0.004019 -0.002501 -0.001687 3.33323 8.74367 20.48625 -0.004194 0.012502 -0.018529 3.90547 0.33104 11.78950 0.007999 0.002457 0.001890 6.93847 3.79338 20.48625 -0.004194 0.012502 -0.018529 0.30023 5.28134 11.78950 0.007999 0.002457 0.001890 3.11373 9.35047 18.14678 0.013336 -0.006839 0.019232 3.56584 0.99852 14.10394 0.008473 0.006537 -0.000765 6.71896 4.40017 18.14678 0.013336 -0.006839 0.019232 -0.03940 5.94881 14.10394 0.008473 0.006537 -0.000765 2.09602 7.27725 18.95297 -0.019334 0.007324 -0.012687 5.11429 2.27221 12.69876 -0.004456 -0.009342 0.005752 5.70126 2.32696 18.95297 -0.019334 0.007324 -0.012687 1.50906 7.22251 12.69876 -0.004456 -0.009342 0.005752 1.10776 0.59480 16.59572 -0.004131 0.007221 -0.002197 5.44138 8.78637 14.18982 0.007115 -0.010504 -0.007787 4.71299 5.54509 16.59572 -0.004131 0.007221 -0.002197 1.83614 3.83607 14.18982 0.007115 -0.010504 -0.007787 1.83117 5.16379 16.61434 0.005782 0.005231 0.007716 4.91499 4.57222 13.92188 -0.003344 0.002708 0.003339 5.43640 0.21350 16.61434 0.005782 0.005231 0.007716 1.30975 9.52251 13.92188 -0.003344 0.002708 0.003339 0.51961 7.70073 15.89650 -0.000699 -0.009648 -0.022036 6.72600 1.87638 14.62639 -0.004020 0.005945 -0.011231 4.12484 2.75043 15.89650 -0.000699 -0.009648 -0.022036 3.12077 6.82668 14.62639 -0.004020 0.005945 -0.011231 1.27621 0.59629 20.65627 -0.009284 0.003040 -0.003834 1.25610 7.88622 21.99288 -0.008732 -0.001969 0.007220 4.88144 5.54658 20.65627 -0.009284 0.003040 -0.003834 4.86134 2.93592 21.99288 -0.008732 -0.001969 0.007220 1.77418 5.50529 20.76890 -0.019074 0.008163 -0.019500 1.84768 2.92010 21.98436 0.007538 0.002921 0.011977 5.37941 0.55499 20.76890 -0.019074 0.008163 -0.019500 5.45291 7.87040 21.98436 0.007538 0.002921 0.011977 3.43601 5.12562 23.15616 -0.008697 0.008818 -0.002533 3.31825 3.38107 19.40135 -0.007163 0.000831 -0.004029 7.04125 0.17532 23.15616 -0.008697 0.008818 -0.002533 6.92348 8.33137 19.40135 -0.007163 0.000831 -0.004029 0.93572 1.34607 17.19059 0.001792 0.000073 -0.001417 5.77221 8.24599 13.35643 -0.000428 0.004099 0.009167 4.54096 6.29636 17.19059 0.001792 0.000073 -0.001417 2.16698 3.29570 13.35643 -0.000428 0.004099 0.009167 1.84745 0.09348 16.98995 -0.005035 0.003975 0.007430 4.75502 9.43128 13.88179 0.008149 -0.006925 0.000948 5.45268 5.04377 16.98995 -0.005035 0.003975 0.007430 1.14978 4.48098 13.88179 0.008149 -0.006925 0.000948 1.11196 4.60657 16.26189 -0.002634 -0.010173 -0.002026 5.75910 5.11368 13.94090 0.002734 -0.000110 -0.000320 4.71719 9.55686 16.26189 -0.002634 -0.010173 -0.002026 2.15386 0.16339 13.94090 0.002734 -0.000110 -0.000320 1.45890 6.07771 16.54154 0.009136 -0.007126 -0.000099 5.00392 3.82219 13.26322 0.002538 -0.003496 -0.005432 5.06414 1.12741 16.54154 0.009136 -0.007126 -0.000099 1.39868 8.77248 13.26322 0.002538 -0.003496 -0.005432 1.40297 7.89557 15.50457 0.006554 -0.003367 0.004469 6.11580 1.98553 13.79294 0.002472 -0.001543 0.011876 5.00821 2.94527 15.50457 0.006554 -0.003367 0.004469 2.51056 6.93582 13.79294 0.002472 -0.001543 0.011876 0.16597 7.02373 15.18274 0.008715 0.017065 0.017092 0.34537 2.35689 14.41011 0.002954 -0.001859 0.008046 3.77121 2.07344 15.18274 0.008715 0.017065 0.017092 3.95061 7.30719 14.41011 0.002954 -0.001859 0.008046 1.12088 1.19357 19.86109 -0.004216 -0.011309 -0.004435 1.21719 6.94962 21.66163 0.004353 -0.001368 -0.012216 4.72612 6.14386 19.86109 -0.004216 -0.011309 -0.004435 4.82243 1.99932 21.66163 0.004353 -0.001368 -0.012216 2.09734 0.06971 20.45539 -0.000021 -0.007038 0.006937 2.09527 8.20132 21.55135 0.006591 -0.000443 0.010054 5.70258 5.02001 20.45539 -0.000021 -0.007038 0.006937 5.70051 3.25103 21.55135 0.006591 -0.000443 0.010054 0.96238 4.96324 20.55112 0.010427 0.000910 0.004950 0.99965 3.22017 21.56212 -0.007920 0.003041 -0.002293 4.56761 0.01295 20.55112 0.010427 0.000910 0.004950 4.60489 8.17046 21.56212 -0.007920 0.003041 -0.002293 1.94061 6.10170 19.95566 0.005127 -0.001415 0.016690 1.85583 1.97100 21.69847 -0.006372 -0.005298 0.002712 5.54584 1.15140 19.95566 0.005127 -0.001415 0.016690 5.46107 6.92129 21.69847 -0.006372 -0.005298 0.002712 2.76018 5.78660 23.38576 -0.003099 0.011130 -0.006367 2.49586 3.18034 18.89529 0.001494 -0.000667 -0.004080 6.36542 0.83630 23.38576 -0.003099 0.011130 -0.006367 6.10110 8.13063 18.89529 0.001494 -0.000667 -0.004080 -0.14333 9.43317 23.88559 -0.012888 0.001410 -0.002286 0.49858 7.98493 18.91386 0.002397 0.003225 -0.006166 3.46191 4.48287 23.88559 -0.012888 0.001410 -0.002286 4.10382 3.03464 18.91386 0.002397 0.003225 -0.006166 ----------------------------------------------------------------------------------- total drift: -0.000322 -0.001616 0.000120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7838044374 eV energy without entropy= -504.7838044374 energy(sigma->0) = -504.78380444 d Force = 0.4754121E-03[ 0.297E-03, 0.654E-03] d Energy = 0.4786984E-03-0.329E-05 d Force =-0.1403012E+01[-0.140E+01,-0.140E+01] d Ewald =-0.1403012E+01-0.927E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000479 1 .order -0.000475 -0.000654 -0.000297 (g-gl).g = 0.177E-02 g.g = 0.271E-02 gl.gl = 0.245E-02 g(Force) = 0.271E-02 g(Stress)= 0.000E+00 ortho = 0.166E-03 gamma = 0.72519 trial = 0.23056 opt step = 0.42268 (harmonic = 0.42268) maximal distance =0.00122264 next E = -504.783925 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4084274E-04 (-0.4457354E-02) number of electron 320.0000027 magnetization augmentation part 24.2942983 magnetization free energy = -0.499468554033E+03 energy without entropy= -0.499468554033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9468076E-04 (-0.1090880E-03) number of electron 320.0000027 magnetization augmentation part 24.2942851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1360 1.1360 free energy = -0.499468648714E+03 energy without entropy= -0.499468648714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1033935E-04 (-0.2954862E-05) number of electron 320.0000027 magnetization augmentation part 24.2943498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 1.0002 1.8049 free energy = -0.499468638375E+03 energy without entropy= -0.499468638375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1471199E-05 (-0.1044940E-05) number of electron 320.0000027 magnetization augmentation part 24.2943498 magnetization free energy = -0.499468636903E+03 energy without entropy= -0.499468636903E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6549 2 -41.6549 3 -44.5871 4 -44.5871 5-100.0606 6 -96.0637 7-100.0606 8 -96.0637 9 -79.8311 10 -75.7333 11 -79.8311 12 -75.7333 13 -80.1601 14 -75.3352 15 -80.1601 16 -75.3352 17 -79.3942 18 -76.2022 19 -79.3942 20 -76.2022 21 -79.7409 22 -75.9584 23 -79.7409 24 -75.9584 25 -78.5574 26 -77.1068 27 -78.5574 28 -77.1068 29 -78.3948 30 -76.6934 31 -78.3948 32 -76.6934 33 -77.5516 34 -77.3032 35 -77.5516 36 -77.3032 37 -80.7390 38 -80.7071 39 -80.7390 40 -80.7071 41 -80.6819 42 -80.5402 43 -80.6819 44 -80.5402 45 -81.6292 46 -79.8776 47 -81.6292 48 -79.8776 49 -42.4877 50 -39.3799 51 -42.4877 52 -39.3799 53 -42.3304 54 -40.5693 55 -42.3304 56 -40.5693 57 -42.2764 58 -39.8534 59 -42.2764 60 -39.8534 61 -41.8252 62 -39.8080 63 -41.8252 64 -39.8080 65 -41.3936 66 -39.7547 67 -41.3936 68 -39.7547 69 -40.0110 70 -41.0338 71 -40.0110 72 -41.0338 73 -43.7409 74 -44.1613 75 -43.7409 76 -44.1613 77 -44.1033 78 -44.0832 79 -44.1033 80 -44.0832 81 -44.0230 82 -44.0657 83 -44.0230 84 -44.0657 85 -43.4251 86 -44.0192 87 -43.4251 88 -44.0192 89 -45.4814 90 -43.2651 91 -45.4814 92 -43.2651 93 -45.4539 94 -43.2228 95 -45.4539 96 -43.2228 E-fermi : -1.7183 XC(G=0): -4.2409 alpha+bet : -3.1374 Fermi energy: -1.7182730881 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5094 2.00000 2 -28.4914 2.00000 3 -26.3321 2.00000 4 -26.3228 2.00000 5 -25.6984 2.00000 6 -25.6004 2.00000 7 -25.5048 2.00000 8 -25.4214 2.00000 9 -25.3950 2.00000 10 -25.1638 2.00000 11 -25.0428 2.00000 12 -24.9951 2.00000 13 -24.6010 2.00000 14 -24.5937 2.00000 15 -24.4724 2.00000 16 -24.4501 2.00000 17 -24.3720 2.00000 18 -24.3537 2.00000 19 -24.3051 2.00000 20 -24.2910 2.00000 21 -24.1248 2.00000 22 -24.0212 2.00000 23 -23.3130 2.00000 24 -23.2892 2.00000 25 -23.1281 2.00000 26 -23.1269 2.00000 27 -22.1730 2.00000 28 -22.1724 2.00000 29 -21.8529 2.00000 30 -21.8440 2.00000 31 -21.6452 2.00000 32 -21.5600 2.00000 33 -21.3463 2.00000 34 -21.2325 2.00000 35 -20.4128 2.00000 36 -20.3451 2.00000 37 -20.3167 2.00000 38 -20.2894 2.00000 39 -20.1349 2.00000 40 -20.0592 2.00000 41 -14.8207 2.00000 42 -14.4264 2.00000 43 -14.1884 2.00000 44 -14.1657 2.00000 45 -13.8388 2.00000 46 -13.7122 2.00000 47 -13.4502 2.00000 48 -13.1149 2.00000 49 -12.9380 2.00000 50 -12.8249 2.00000 51 -12.8149 2.00000 52 -12.7918 2.00000 53 -12.5783 2.00000 54 -12.5464 2.00000 55 -12.0402 2.00000 56 -11.8351 2.00000 57 -11.7542 2.00000 58 -11.6282 2.00000 59 -11.5726 2.00000 60 -11.3152 2.00000 61 -11.2857 2.00000 62 -11.2070 2.00000 63 -11.0291 2.00000 64 -10.8299 2.00000 65 -10.8194 2.00000 66 -10.7227 2.00000 67 -10.6945 2.00000 68 -10.6780 2.00000 69 -10.5717 2.00000 70 -10.4577 2.00000 71 -10.3805 2.00000 72 -10.2135 2.00000 73 -10.1506 2.00000 74 -10.0723 2.00000 75 -10.0186 2.00000 76 -9.9992 2.00000 77 -9.9876 2.00000 78 -9.7940 2.00000 79 -9.7664 2.00000 80 -9.7326 2.00000 81 -9.7269 2.00000 82 -9.6419 2.00000 83 -9.5911 2.00000 84 -9.5199 2.00000 85 -9.1883 2.00000 86 -8.8780 2.00000 87 -8.7436 2.00000 88 -8.6844 2.00000 89 -8.4844 2.00000 90 -8.4817 2.00000 91 -8.4728 2.00000 92 -8.3373 2.00000 93 -8.3356 2.00000 94 -8.2941 2.00000 95 -8.2003 2.00000 96 -8.1681 2.00000 97 -8.0979 2.00000 98 -8.0727 2.00000 99 -7.9507 2.00000 100 -7.9464 2.00000 101 -7.8854 2.00000 102 -7.8802 2.00000 103 -7.8762 2.00000 104 -7.8639 2.00000 105 -7.8070 2.00000 106 -7.7966 2.00000 107 -7.7277 2.00000 108 -7.7215 2.00000 109 -7.7020 2.00000 110 -7.5022 2.00000 111 -7.4988 2.00000 112 -7.4770 2.00000 113 -7.4317 2.00000 114 -7.3220 2.00000 115 -7.1617 2.00000 116 -6.9509 2.00000 117 -6.8265 2.00000 118 -6.8020 2.00000 119 -6.7914 2.00000 120 -6.7361 2.00000 121 -6.6990 2.00000 122 -6.6613 2.00000 123 -6.5099 2.00000 124 -6.5010 2.00000 125 -6.3440 2.00000 126 -6.3331 2.00000 127 -6.2220 2.00000 128 -6.2135 2.00000 129 -6.1642 2.00000 130 -6.0779 2.00000 131 -6.0224 2.00000 132 -5.9615 2.00000 133 -5.3874 2.00000 134 -5.3119 2.00000 135 -5.3076 2.00000 136 -5.2042 2.00000 137 -5.0330 2.00000 138 -4.9679 2.00000 139 -4.8589 2.00000 140 -4.7864 2.00000 141 -4.5109 2.00000 142 -4.5024 2.00000 143 -4.4528 2.00000 144 -4.3027 2.00000 145 -4.2920 2.00000 146 -4.1730 2.00000 147 -3.9539 2.00000 148 -3.9307 2.00000 149 -3.8434 2.00000 150 -3.8346 2.00000 151 -3.7322 2.00000 152 -3.7126 2.00000 153 -3.6101 2.00000 154 -3.4593 2.00000 155 -2.4914 2.00000 156 -2.4262 2.00000 157 -2.2804 2.00000 158 -2.1776 2.00000 159 -1.9809 2.00000 160 -1.9578 2.00000 161 -1.4804 0.00000 162 -0.2610 0.00000 163 0.0217 0.00000 164 0.3890 0.00000 165 1.0566 0.00000 166 1.2711 0.00000 167 1.5453 0.00000 168 1.8594 0.00000 169 1.9868 0.00000 170 2.0057 0.00000 171 2.0062 0.00000 172 2.2646 0.00000 173 2.4807 0.00000 174 2.5173 0.00000 175 2.7085 0.00000 176 2.7894 0.00000 177 2.8839 0.00000 178 2.9628 0.00000 179 2.9997 0.00000 180 3.0280 0.00000 181 3.0404 0.00000 182 3.1836 0.00000 183 3.2324 0.00000 184 3.3057 0.00000 185 3.4252 0.00000 186 3.5006 0.00000 187 3.5590 0.00000 188 3.7493 0.00000 189 3.7587 0.00000 190 3.8132 0.00000 191 3.8230 0.00000 192 3.9581 0.00000 193 4.1371 0.00000 194 4.1474 0.00000 195 4.1623 0.00000 196 4.2364 0.00000 197 4.2945 0.00000 198 4.4667 0.00000 199 4.5052 0.00000 200 4.6332 0.00000 201 4.7338 0.00000 202 4.9764 0.00000 203 5.0016 0.00000 204 5.0530 0.00000 205 5.1680 0.00000 206 5.2573 0.00000 207 5.2725 0.00000 208 5.3143 0.00000 209 5.3225 0.00000 210 5.3700 0.00000 211 5.4869 0.00000 212 5.5210 0.00000 213 5.5534 0.00000 214 5.5789 0.00000 215 5.6288 0.00000 216 5.6450 0.00000 217 5.7630 0.00000 218 5.7876 0.00000 219 5.8109 0.00000 220 5.8843 0.00000 221 5.8920 0.00000 222 5.9714 0.00000 223 5.9724 0.00000 224 6.0751 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5028 2.00000 2 -28.4937 2.00000 3 -26.3294 2.00000 4 -26.3247 2.00000 5 -25.6796 2.00000 6 -25.6330 2.00000 7 -25.4802 2.00000 8 -25.4404 2.00000 9 -25.3482 2.00000 10 -25.2334 2.00000 11 -25.0353 2.00000 12 -25.0126 2.00000 13 -24.6564 2.00000 14 -24.6441 2.00000 15 -24.4660 2.00000 16 -24.4548 2.00000 17 -24.4164 2.00000 18 -24.4023 2.00000 19 -24.1942 2.00000 20 -24.1630 2.00000 21 -24.1025 2.00000 22 -24.0253 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-.427E+01 0.528E+02 -.247E+03 0.468E+01 -.585E+02 0.253E+03 -.427E+00 0.570E+01 -.623E+01 0.130E-03 -.114E-03 -.376E-03 -.331E+02 0.225E+02 -.629E+01 0.394E+02 -.253E+02 0.239E+01 -.632E+01 0.273E+01 0.387E+01 -.866E-04 0.441E-04 -.140E-03 -.427E+01 0.528E+02 -.247E+03 0.468E+01 -.585E+02 0.253E+03 -.427E+00 0.570E+01 -.623E+01 0.130E-03 -.114E-03 -.376E-03 -.331E+02 0.225E+02 -.629E+01 0.394E+02 -.253E+02 0.239E+01 -.632E+01 0.273E+01 0.387E+01 -.866E-04 0.441E-04 -.140E-03 ----------------------------------------------------------------------------------------------- 0.893E+00 0.281E+02 0.158E+03 -.256E-12 -.373E-12 -.228E-11 -.894E+00 -.281E+02 -.158E+03 -.625E-03 0.381E-02 -.185E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98480 9.77403 15.14322 -0.001398 -0.004089 -0.006045 3.37956 4.82373 15.14322 -0.001398 -0.004089 -0.006045 6.95307 9.14279 21.22768 -0.001451 0.001224 0.005486 3.34784 4.19250 21.22768 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----------------------------------------------------------------------------------- total drift: -0.000909 -0.001720 -0.000746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7839373330 eV energy without entropy= -504.7839373330 energy(sigma->0) = -504.78393733 d Force = 0.1269109E-03[ 0.622E-05, 0.248E-03] d Energy = 0.1328956E-03-0.598E-05 d Force =-0.1170043E+01[-0.117E+01,-0.117E+01] d Ewald =-0.1170042E+01-0.156E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1692363E-03 (-0.3560267E-02) number of electron 320.0000028 magnetization augmentation part 24.2950975 magnetization free energy = -0.499468807611E+03 energy without entropy= -0.499468807611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7120926E-04 (-0.8582014E-04) number of electron 320.0000028 magnetization augmentation part 24.2948547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 1.1234 free energy = -0.499468878820E+03 energy without entropy= -0.499468878820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5715367E-05 (-0.2527742E-05) number of electron 320.0000028 magnetization augmentation part 24.2948547 magnetization free energy = -0.499468873105E+03 energy without entropy= -0.499468873105E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5886 4 -44.5886 5-100.0609 6 -96.0626 7-100.0609 8 -96.0626 9 -79.8289 10 -75.7281 11 -79.8289 12 -75.7281 13 -80.1606 14 -75.3358 15 -80.1606 16 -75.3358 17 -79.3957 18 -76.2005 19 -79.3957 20 -76.2005 21 -79.7421 22 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----------------------------------------------------------------------------------- total drift: -0.006877 -0.002067 -0.003071 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7842662028 eV energy without entropy= -504.7842662028 energy(sigma->0) = -504.78426620 d Force = 0.3256691E-03[ 0.253E-03, 0.399E-03] d Energy = 0.3288698E-03-0.320E-05 d Force =-0.2477743E+01[-0.248E+01,-0.248E+01] d Ewald =-0.2477743E+01-0.133E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000329 1 .order -0.000326 -0.000399 -0.000253 (g-gl).g = 0.168E-02 g.g = 0.146E-02 gl.gl = 0.271E-02 g(Force) = 0.146E-02 g(Stress)= 0.000E+00 ortho = 0.324E-04 gamma = 0.61719 trial = 0.26898 opt step = 0.73399 (harmonic = 0.73399) maximal distance =0.00178669 next E = -504.784481 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1366612E-03 (-0.1059556E-01) number of electron 320.0000028 magnetization augmentation part 24.2963293 magnetization free energy = -0.499468742159E+03 energy without entropy= -0.499468742159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2048567E-03 (-0.2501726E-03) number of electron 320.0000028 magnetization augmentation part 24.2959150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 1.1574 free energy = -0.499468947016E+03 energy without entropy= -0.499468947016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1787664E-04 (-0.7741658E-05) number of electron 320.0000028 magnetization augmentation part 24.2962393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 1.0748 1.6426 free energy = -0.499468929139E+03 energy without entropy= -0.499468929139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1826789E-05 (-0.2569610E-05) number of electron 320.0000028 magnetization augmentation part 24.2962393 magnetization free energy = -0.499468927312E+03 energy without entropy= -0.499468927312E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6570 2 -41.6570 3 -44.5923 4 -44.5923 5-100.0608 6 -96.0588 7-100.0608 8 -96.0588 9 -79.8255 10 -75.7196 11 -79.8255 12 -75.7196 13 -80.1622 14 -75.3353 15 -80.1622 16 -75.3353 17 -79.3983 18 -76.1964 19 -79.3983 20 -76.1964 21 -79.7434 22 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----------------------------------------------------------------------------------- total drift: 0.002400 -0.004382 -0.000308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7844801395 eV energy without entropy= -504.7844801395 energy(sigma->0) = -504.78448014 d Force = 0.2046994E-03[-0.273E-04, 0.437E-03] d Energy = 0.2139367E-03-0.924E-05 d Force =-0.4283736E+01[-0.428E+01,-0.428E+01] d Ewald =-0.4283735E+01-0.847E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1666567E-03 (-0.2148964E-02) number of electron 320.0000028 magnetization augmentation part 24.2964866 magnetization free energy = -0.499469095796E+03 energy without entropy= -0.499469095796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4064537E-04 (-0.4673815E-04) number of electron 320.0000028 magnetization augmentation part 24.2964040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 0.8925 free energy = -0.499469136441E+03 energy without entropy= -0.499469136441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2551242E-05 (-0.1143657E-05) number of electron 320.0000028 magnetization augmentation part 24.2964040 magnetization free energy = -0.499469133890E+03 energy without entropy= -0.499469133890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5938 4 -44.5938 5-100.0613 6 -96.0582 7-100.0613 8 -96.0582 9 -79.8263 10 -75.7181 11 -79.8263 12 -75.7181 13 -80.1630 14 -75.3334 15 -80.1630 16 -75.3334 17 -79.3967 18 -76.1957 19 -79.3967 20 -76.1957 21 -79.7450 22 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-.411E+01 0.528E+02 -.247E+03 0.451E+01 -.584E+02 0.253E+03 -.411E+00 0.569E+01 -.624E+01 0.752E-03 -.372E-03 -.699E-03 -.330E+02 0.225E+02 -.628E+01 0.393E+02 -.252E+02 0.238E+01 -.632E+01 0.272E+01 0.387E+01 -.254E-03 0.228E-03 0.796E-03 -.411E+01 0.528E+02 -.247E+03 0.451E+01 -.584E+02 0.253E+03 -.411E+00 0.569E+01 -.624E+01 0.752E-03 -.372E-03 -.699E-03 -.330E+02 0.225E+02 -.628E+01 0.393E+02 -.252E+02 0.238E+01 -.632E+01 0.272E+01 0.387E+01 -.254E-03 0.228E-03 0.796E-03 ----------------------------------------------------------------------------------------------- 0.110E+01 0.283E+02 0.158E+03 0.234E-12 0.206E-12 0.116E-11 -.108E+01 -.283E+02 -.158E+03 -.248E-01 -.295E-02 0.115E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98577 9.77319 15.14280 -0.004698 -0.000518 -0.003295 3.38053 4.82290 15.14280 -0.004698 -0.000518 -0.003295 6.95300 9.14259 21.22774 -0.007403 0.002620 0.003213 3.34777 4.19230 21.22774 -0.007403 0.002620 0.003213 3.25214 8.20125 19.01170 0.015532 -0.018894 0.009043 3.81756 1.50074 12.62944 -0.026432 0.015719 0.004524 6.85738 3.25095 19.01170 0.015532 -0.018894 0.009043 0.21233 6.45104 12.62944 -0.026432 0.015719 0.004524 0.89547 2.46936 18.78902 -0.003893 0.003665 -0.006910 6.32190 7.37912 12.29254 0.013921 -0.010758 0.000056 4.50070 7.41965 18.78902 -0.003893 0.003665 -0.006910 2.71666 2.42883 12.29254 0.013921 -0.010758 0.000056 3.33169 8.74312 20.48562 -0.004321 0.009195 -0.004928 3.90733 0.33138 11.79005 0.011619 -0.012445 -0.006973 6.93693 3.79283 20.48562 -0.004321 0.009195 -0.004928 0.30209 5.28168 11.79005 0.011619 -0.012445 -0.006973 3.11403 9.35067 18.14722 0.004481 0.011675 -0.000976 3.56729 0.99868 14.10419 0.006358 -0.004936 0.002828 6.71926 4.40038 18.14722 0.004481 0.011675 -0.000976 -0.03795 5.94898 14.10419 0.006358 -0.004936 0.002828 2.09439 7.27804 18.95142 -0.028587 -0.005849 -0.011163 5.11544 2.27197 12.69967 0.020568 0.005668 0.005492 5.69962 2.32774 18.95142 -0.028587 -0.005849 -0.011163 1.51021 7.22227 12.69967 0.020568 0.005668 0.005492 1.10807 0.59604 16.59532 0.007084 -0.006308 -0.001896 5.44247 8.78512 14.18968 -0.000387 0.007091 0.019896 4.71331 5.54634 16.59532 0.007084 -0.006308 -0.001896 1.83724 3.83483 14.18968 -0.000387 0.007091 0.019896 1.83202 5.16218 16.61554 -0.005813 -0.027545 -0.005405 4.91548 4.57261 13.92147 0.008749 -0.006611 -0.010380 5.43726 0.21188 16.61554 -0.005813 -0.027545 -0.005405 1.31024 9.52291 13.92147 0.008749 -0.006611 -0.010380 0.52075 7.70062 15.89568 0.012445 0.030902 0.027309 6.72627 1.87607 14.62654 0.009406 -0.001172 0.023324 4.12599 2.75033 15.89568 0.012445 0.030902 0.027309 3.12104 6.82636 14.62654 0.009406 -0.001172 0.023324 1.27472 0.59621 20.65598 0.007239 -0.013338 0.004622 1.25518 7.88556 21.99354 0.012186 -0.003617 -0.011257 4.87995 5.54651 20.65598 0.007239 -0.013338 0.004622 4.86042 2.93526 21.99354 0.012186 -0.003617 -0.011257 1.77221 5.50535 20.76767 0.021563 0.003165 0.037741 1.84699 2.92069 21.98590 -0.023238 -0.005699 -0.015879 5.37745 0.55505 20.76767 0.021563 0.003165 0.037741 5.45222 7.87098 21.98590 -0.023238 -0.005699 -0.015879 3.43418 5.12709 23.15549 -0.007327 0.005809 -0.002959 3.31733 3.38139 19.40073 0.005958 0.000105 -0.003160 7.03942 0.17679 23.15549 -0.007327 0.005809 -0.002959 6.92257 8.33169 19.40073 0.005958 0.000105 -0.003160 0.93594 1.34689 17.19041 -0.002982 0.008334 0.003297 5.77362 8.24570 13.35697 0.006547 -0.011653 -0.013040 4.54118 6.29719 17.19041 -0.002982 0.008334 0.003297 2.16839 3.29541 13.35697 0.006547 -0.011653 -0.013040 1.84688 0.09409 16.99086 -0.008350 0.006904 0.002475 4.75663 9.43052 13.88168 0.005304 -0.006166 -0.001256 5.45211 5.04439 16.99086 -0.008350 0.006904 0.002475 1.15140 4.48022 13.88168 0.005304 -0.006166 -0.001256 1.11292 4.60493 16.26122 0.017167 0.007661 0.008161 5.75997 5.11366 13.94073 -0.000037 0.000294 -0.000382 4.71815 9.55523 16.26122 0.017167 0.007661 0.008161 2.15473 0.16336 13.94073 -0.000037 0.000294 -0.000382 1.46039 6.07584 16.54248 0.002522 0.004467 -0.000790 5.00496 3.82203 13.26285 -0.000555 0.006889 0.004796 5.06563 1.12554 16.54248 0.002522 0.004467 -0.000790 1.39972 8.77232 13.26285 -0.000555 0.006889 0.004796 1.40520 7.89425 15.50599 0.008395 -0.004608 -0.002110 6.11611 1.98612 13.79449 -0.006268 0.000133 -0.012984 5.01044 2.94395 15.50599 0.008395 -0.004608 -0.002110 2.51087 6.93641 13.79449 -0.006268 0.000133 -0.012984 0.16726 7.02508 15.18400 -0.005174 -0.015525 -0.018600 0.34598 2.35641 14.41159 0.003940 0.000351 0.002061 3.77249 2.07478 15.18400 -0.005174 -0.015525 -0.018600 3.95122 7.30671 14.41159 0.003940 0.000351 0.002061 1.12000 1.19256 19.86037 -0.005156 -0.002815 -0.011573 1.21651 6.94978 21.65918 0.000118 0.003351 -0.002466 4.72523 6.14286 19.86037 -0.005156 -0.002815 -0.011573 4.82175 1.99949 21.65918 0.000118 0.003351 -0.002466 2.09615 0.06876 20.45624 -0.010949 0.002671 0.007333 2.09503 8.20127 21.55236 -0.009930 -0.004209 0.018712 5.70139 5.01906 20.45624 -0.010949 0.002671 0.007333 5.70026 3.25097 21.55236 -0.009930 -0.004209 0.018712 0.96202 4.96308 20.55018 -0.027260 -0.017842 -0.010783 0.99902 3.22054 21.56134 0.017345 -0.004754 0.013053 4.56725 0.01279 20.55018 -0.027260 -0.017842 -0.010783 4.60425 8.17084 21.56134 0.017345 -0.004754 0.013053 1.93983 6.10163 19.95699 0.003840 0.017551 -0.030764 1.85482 1.97112 21.70000 -0.004332 0.011603 0.008023 5.54507 1.15134 19.95699 0.003840 0.017551 -0.030764 5.46005 6.92141 21.70000 -0.004332 0.011603 0.008023 2.75905 5.78946 23.38326 -0.002746 0.009413 -0.004932 2.49554 3.18078 18.89412 -0.008856 -0.001288 -0.006321 6.36429 0.83916 23.38326 -0.002746 0.009413 -0.004932 6.10078 8.13107 18.89412 -0.008856 -0.001288 -0.006321 -0.14745 9.43488 23.88534 -0.014695 0.005965 -0.004224 0.49795 7.98580 18.91288 -0.002899 0.005350 -0.000551 3.45778 4.48458 23.88534 -0.014695 0.005965 -0.004224 4.10318 3.03550 18.91288 -0.002899 0.005350 -0.000551 ----------------------------------------------------------------------------------- total drift: -0.003453 -0.003277 -0.003280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7847416460 eV energy without entropy= -504.7847416460 energy(sigma->0) = -504.78474165 d Force = 0.2562987E-03[ 0.238E-03, 0.275E-03] d Energy = 0.2615065E-03-0.521E-05 d Force =-0.1990702E+01[-0.199E+01,-0.199E+01] d Ewald =-0.1990701E+01-0.125E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000262 1 .order -0.000256 -0.000275 -0.000238 (g-gl).g = 0.232E-02 g.g = 0.232E-02 gl.gl = 0.146E-02 g(Force) = 0.232E-02 g(Stress)= 0.000E+00 ortho =-0.587E-04 gamma = 1.58489 trial = 0.12353 opt step = 0.49413 (harmonic = 0.92468) maximal distance =0.00218804 next E = -504.785508 (d E = -0.00103) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1348114E-04 (-0.1924235E-01) number of electron 320.0000028 magnetization augmentation part 24.2972229 magnetization free energy = -0.499469149922E+03 energy without entropy= -0.499469149922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3441648E-03 (-0.4034221E-03) number of electron 320.0000028 magnetization augmentation part 24.2970230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 0.8959 free energy = -0.499469494087E+03 energy without entropy= -0.499469494087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2229353E-04 (-0.9552000E-05) number of electron 320.0000028 magnetization augmentation part 24.2971370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.0698 1.4820 free energy = -0.499469471793E+03 energy without entropy= -0.499469471793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4572037E-05 (-0.7063136E-05) number of electron 320.0000028 magnetization augmentation part 24.2971370 magnetization free energy = -0.499469467221E+03 energy without entropy= -0.499469467221E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6571 2 -41.6571 3 -44.5975 4 -44.5975 5-100.0609 6 -96.0557 7-100.0609 8 -96.0557 9 -79.8277 10 -75.7206 11 -79.8277 12 -75.7206 13 -80.1655 14 -75.3290 15 -80.1655 16 -75.3290 17 -79.3923 18 -76.1935 19 -79.3923 20 -76.1935 21 -79.7442 22 -75.9554 23 -79.7442 24 -75.9554 25 -78.5594 26 -77.1104 27 -78.5594 28 -77.1104 29 -78.3975 30 -76.6920 31 -78.3975 32 -76.6920 33 -77.5604 34 -77.3054 35 -77.5604 36 -77.3054 37 -80.7435 38 -80.7155 39 -80.7435 40 -80.7155 41 -80.6931 42 -80.5508 43 -80.6931 44 -80.5508 45 -81.6339 46 -79.8809 47 -81.6339 48 -79.8809 49 -42.4919 50 -39.3838 51 -42.4919 52 -39.3838 53 -42.3361 54 -40.5828 55 -42.3361 56 -40.5828 57 -42.2740 58 -39.8512 59 -42.2740 60 -39.8512 61 -41.8355 62 -39.8015 63 -41.8355 64 -39.8015 65 -41.3977 66 -39.7639 67 -41.3977 68 -39.7639 69 -40.0384 70 -41.0313 71 -40.0384 72 -41.0313 73 -43.7439 74 -44.1714 75 -43.7439 76 -44.1714 77 -44.1087 78 -44.0906 79 -44.1087 80 -44.0906 81 -44.0212 82 -44.0792 83 -44.0212 84 -44.0792 85 -43.4568 86 -44.0267 87 -43.4568 88 -44.0267 89 -45.4809 90 -43.2667 91 -45.4809 92 -43.2667 93 -45.4591 94 -43.2277 95 -45.4591 96 -43.2277 E-fermi : -1.7173 XC(G=0): -4.2364 alpha+bet : -3.1374 Fermi energy: -1.7173077443 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289080 Edisp (eV): -5.31577 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 78811.75215 79243.28040-85743.57515 -388.20181 377.44192 329.19876 Hartree 83600.77132 83947.94175-77981.56995 -203.51690 183.95418 190.28279 E(xc) -1470.89039 -1470.15119 -1473.84095 -0.85441 1.02029 0.89053 Local ************************159361.05371 558.09462 -522.95887 -491.92757 n-local -843.06274 -835.48699 -857.37421 -3.00825 0.61234 1.16284 augment 207.47028 208.62798 219.94317 2.15549 -2.49199 -1.69051 Kinetic 6073.33840 6076.56662 6265.59013 35.60280 -37.13659 -28.96903 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71035 -6.45901 -5.82276 0.08252 -0.13243 -0.00362 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13.94064 -0.000066 0.000149 -0.000663 1.46120 6.07499 16.54291 0.004043 -0.003125 0.000101 5.00546 3.82202 13.26270 0.000178 0.005852 0.004241 5.06643 1.12469 16.54291 0.004043 -0.003125 0.000101 1.40022 8.77231 13.26270 0.000178 0.005852 0.004241 1.40653 7.89355 15.50662 0.001951 -0.005759 -0.000701 6.11617 1.98638 13.79511 -0.007320 0.000075 -0.018789 5.01176 2.94325 15.50662 0.001951 -0.005759 -0.000701 2.51094 6.93668 13.79511 -0.007320 0.000075 -0.018789 0.16786 7.02560 15.18444 -0.007282 -0.022032 -0.025105 0.34645 2.35624 14.41236 -0.004300 -0.003597 0.002333 3.77309 2.07531 15.18444 -0.007282 -0.022032 -0.025105 3.95169 7.30653 14.41236 -0.004300 -0.003597 0.002333 1.11945 1.19198 19.85979 -0.001799 -0.007038 -0.004807 1.21623 6.95003 21.65794 -0.000610 -0.009849 -0.004178 4.72469 6.14228 19.85979 -0.001799 -0.007038 -0.004807 4.82146 1.99974 21.65794 -0.000610 -0.009849 -0.004178 2.09532 0.06836 20.45685 0.000608 -0.002808 0.001262 2.09475 8.20115 21.55323 -0.003105 -0.001323 0.014595 5.70056 5.01866 20.45685 0.000608 -0.002808 0.001262 5.69998 3.25086 21.55323 -0.003105 -0.001323 0.014595 0.96115 4.96250 20.54951 0.004466 0.004767 -0.003285 0.99915 3.22060 21.56126 -0.005838 0.002823 0.003295 4.56638 0.01221 20.54951 0.004466 0.004767 -0.003285 4.60439 8.17089 21.56126 -0.005838 0.002823 0.003295 1.93956 6.10184 19.95731 0.003145 0.021627 -0.043274 1.85423 1.97137 21.70089 -0.004295 0.006155 0.005651 5.54479 1.15154 19.95731 0.003145 0.021627 -0.043274 5.45947 6.92166 21.70089 -0.004295 0.006155 0.005651 2.75839 5.79110 23.38197 0.003238 0.002738 -0.006825 2.49522 3.18095 18.89341 -0.000657 0.001523 -0.000254 6.36362 0.84081 23.38197 0.003238 0.002738 -0.006825 6.10045 8.13124 18.89341 -0.000657 0.001523 -0.000254 -0.14972 9.43581 23.88510 -0.015132 0.004764 -0.000714 0.49755 7.98635 18.91242 0.006464 0.001010 -0.005806 3.45551 4.48552 23.88510 -0.015132 0.004764 -0.000714 4.10278 3.03605 18.91242 0.006464 0.001010 -0.005806 ----------------------------------------------------------------------------------- total drift: -0.020263 0.000505 0.000817 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7852392214 eV energy without entropy= -504.7852392214 energy(sigma->0) = -504.78523922 d Force = 0.4657113E-03[ 0.218E-03, 0.714E-03] d Energy = 0.4975754E-03-0.319E-04 d Force =-0.5971000E+01[-0.597E+01,-0.597E+01] d Ewald =-0.5971000E+01 0.110E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5456401E-04 (-0.3726694E-02) number of electron 320.0000028 magnetization augmentation part 24.2974734 magnetization free energy = -0.499469417229E+03 energy without entropy= -0.499469417229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7055627E-04 (-0.8181548E-04) number of electron 320.0000028 magnetization augmentation part 24.2973821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8909 0.8909 free energy = -0.499469487786E+03 energy without entropy= -0.499469487786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5044676E-05 (-0.2181452E-05) number of electron 320.0000028 magnetization augmentation part 24.2973821 magnetization free energy = -0.499469482741E+03 energy without entropy= -0.499469482741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6570 2 -41.6570 3 -44.5992 4 -44.5992 5-100.0607 6 -96.0551 7-100.0607 8 -96.0551 9 -79.8284 10 -75.7178 11 -79.8284 12 -75.7178 13 -80.1658 14 -75.3267 15 -80.1658 16 -75.3267 17 -79.3890 18 -76.1926 19 -79.3890 20 -76.1926 21 -79.7463 22 -75.9574 23 -79.7463 24 -75.9574 25 -78.5590 26 -77.1115 27 -78.5590 28 -77.1115 29 -78.3984 30 -76.6911 31 -78.3984 32 -76.6911 33 -77.5607 34 -77.3057 35 -77.5607 36 -77.3057 37 -80.7440 38 -80.7175 39 -80.7440 40 -80.7175 41 -80.6930 42 -80.5538 43 -80.6930 44 -80.5538 45 -81.6347 46 -79.8807 47 -81.6347 48 -79.8807 49 -42.4914 50 -39.3837 51 -42.4914 52 -39.3837 53 -42.3375 54 -40.5859 55 -42.3375 56 -40.5859 57 -42.2757 58 -39.8509 59 -42.2757 60 -39.8509 61 -41.8348 62 -39.8011 63 -41.8348 64 -39.8011 65 -41.3975 66 -39.7639 67 -41.3975 68 -39.7639 69 -40.0405 70 -41.0301 71 -40.0405 72 -41.0301 73 -43.7434 74 -44.1741 75 -43.7434 76 -44.1741 77 -44.1108 78 -44.0935 79 -44.1108 80 -44.0935 81 -44.0162 82 -44.0851 83 -44.0162 84 -44.0851 85 -43.4595 86 -44.0295 87 -43.4595 88 -44.0295 89 -45.4813 90 -43.2660 91 -45.4813 92 -43.2660 93 -45.4601 94 -43.2290 95 -45.4601 96 -43.2290 E-fermi : -1.7177 XC(G=0): -4.2349 alpha+bet : -3.1374 Fermi energy: -1.7176965872 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289084 Edisp (eV): -5.31584 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 78814.21275 79245.73013-85745.86848 -388.41639 377.62364 329.27107 Hartree 83603.26287 83950.51301-77983.98833 -203.61553 184.02134 190.24426 E(xc) -1470.89498 -1470.15611 -1473.84466 -0.85444 1.02108 0.89121 Local ************************159365.79369 558.37231 -523.19787 -491.89300 n-local -843.07000 -835.50579 -857.38914 -3.00189 0.61539 1.15897 augment 207.47164 208.62880 219.94498 2.15441 -2.49326 -1.69452 Kinetic 6073.36004 6076.60572 6265.62636 35.57463 -37.16900 -29.02156 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71028 -6.45963 -5.82339 0.08289 -0.13206 -0.00392 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-0.011477 0.003888 -0.001649 3.25120 8.20056 19.01156 0.007754 0.006813 -0.018577 3.81870 1.50089 12.63010 -0.014405 -0.013354 -0.008406 6.85643 3.25026 19.01156 0.007754 0.006813 -0.018577 0.21347 6.45118 12.63010 -0.014405 -0.013354 -0.008406 0.89493 2.46932 18.78845 -0.013987 -0.008760 0.002042 6.32348 7.37898 12.29268 -0.000730 0.002824 -0.000499 4.50016 7.41961 18.78845 -0.013987 -0.008760 0.002042 2.71824 2.42869 12.29268 -0.000730 0.002824 -0.000499 3.33049 8.74311 20.48477 0.002363 0.001315 0.015644 3.90889 0.33147 11.79036 0.009808 -0.003319 0.000725 6.93573 3.79281 20.48477 0.002363 0.001315 0.015644 0.30365 5.28177 11.79036 0.009808 -0.003319 0.000725 3.11452 9.35090 18.14781 -0.001926 0.005523 -0.005959 3.56849 0.99876 14.10438 0.000970 -0.006424 0.009030 6.71976 4.40061 18.14781 -0.001926 0.005523 -0.005959 -0.03674 5.94905 14.10438 0.000970 -0.006424 0.009030 2.09223 7.27841 18.94997 -0.000510 -0.003034 -0.003410 5.11656 2.27183 12.70045 0.026164 0.013053 0.004931 5.69747 2.32812 18.94997 -0.000510 -0.003034 -0.003410 1.51133 7.22212 12.70045 0.026164 0.013053 0.004931 1.10852 0.59676 16.59509 -0.011386 0.010214 -0.006538 5.44304 8.78456 14.18988 0.023455 -0.015891 0.026741 4.71375 5.54706 16.59509 -0.011386 0.010214 -0.006538 1.83781 3.83427 14.18988 0.023455 -0.015891 0.026741 1.83248 5.16050 16.61628 0.009814 -0.006003 -0.001790 4.91599 4.57278 13.92101 0.010810 -0.003490 -0.010687 5.43772 0.21021 16.61628 0.009814 -0.006003 -0.001790 1.31075 9.52307 13.92101 0.010810 -0.003490 -0.010687 0.52164 7.70110 15.89555 0.025238 0.042467 0.036249 6.72647 1.87581 14.62707 0.024324 0.002778 0.032417 4.12687 2.75080 15.89555 0.025238 0.042467 0.036249 3.12123 6.82610 14.62707 0.024324 0.002778 0.032417 1.27395 0.59576 20.65584 -0.011422 0.004819 0.002554 1.25485 7.88484 21.99368 0.001114 0.011537 -0.001266 4.87919 5.54606 20.65584 -0.011422 0.004819 0.002554 4.86008 2.93455 21.99368 0.001114 0.011537 -0.001266 1.77173 5.50599 20.76755 -0.026194 -0.043444 0.040766 1.84575 2.92101 21.98652 0.010913 -0.009339 -0.001803 5.37696 0.55570 20.76755 -0.026194 -0.043444 0.040766 5.45098 7.87130 21.98652 0.010913 -0.009339 -0.001803 3.43280 5.12815 23.15498 -0.014224 0.016059 -0.004875 3.31699 3.38157 19.40015 -0.023487 0.005045 0.002101 7.03804 0.17786 23.15498 -0.014224 0.016059 -0.004875 6.92223 8.33186 19.40015 -0.023487 0.005045 0.002101 0.93606 1.34759 17.19032 -0.004034 0.004554 -0.001786 5.77471 8.24530 13.35715 0.005284 -0.012434 -0.012721 4.54129 6.29789 17.19032 -0.004034 0.004554 -0.001786 2.16948 3.29501 13.35715 0.005284 -0.012434 -0.012721 1.84611 0.09480 16.99154 0.012937 -0.008076 0.011253 4.75815 9.42959 13.88169 -0.018544 0.015015 -0.012664 5.45135 5.04509 16.99154 0.012937 -0.008076 0.011253 1.15291 4.47930 13.88169 -0.018544 0.015015 -0.012664 1.11396 4.60392 16.26093 0.000156 -0.002991 0.001384 5.76056 5.11363 13.94060 -0.000187 0.000134 -0.000897 4.71920 9.55421 16.26093 0.000156 -0.002991 0.001384 2.15533 0.16334 13.94060 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5.70019 5.01848 20.45711 0.005430 -0.005152 -0.001360 5.69986 3.25081 21.55361 -0.000414 -0.000038 0.012857 0.96076 4.96225 20.54921 0.017379 0.014450 -0.000223 0.99921 3.22062 21.56123 -0.015871 0.006062 -0.000767 4.56600 0.01195 20.54921 0.017379 0.014450 -0.000223 4.60444 8.17092 21.56123 -0.015871 0.006062 -0.000767 1.93944 6.10193 19.95745 0.002468 0.023478 -0.048804 1.85397 1.97148 21.70128 -0.004550 0.004007 0.004705 5.54467 1.15163 19.95745 0.002468 0.023478 -0.048804 5.45921 6.92177 21.70128 -0.004550 0.004007 0.004705 2.75810 5.79182 23.38141 0.005705 -0.000334 -0.007597 2.49507 3.18102 18.89310 0.002628 0.002751 0.002341 6.36333 0.84152 23.38141 0.005705 -0.000334 -0.007597 6.10031 8.13132 18.89310 0.002628 0.002751 0.002341 -0.15072 9.43623 23.88500 -0.015545 0.004103 0.001230 0.49737 7.98659 18.91222 0.010231 -0.000841 -0.008177 3.45452 4.48593 23.88500 -0.015545 0.004103 0.001230 4.10260 3.03629 18.91222 0.010231 -0.000841 -0.008177 ----------------------------------------------------------------------------------- total drift: -0.005014 -0.003979 -0.003296 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7853264909 eV energy without entropy= -504.7853264909 energy(sigma->0) = -504.78532649 d Force = 0.7214353E-04[ 0.489E-04, 0.954E-04] d Energy = 0.8726948E-04-0.151E-04 d Force =-0.2617014E+01[-0.262E+01,-0.262E+01] d Ewald =-0.2617013E+01-0.590E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2802302E-03 (-0.8781988E-02) number of electron 320.0000028 magnetization augmentation part 24.2960772 magnetization free energy = -0.499469768016E+03 energy without entropy= -0.499469768016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1620731E-03 (-0.1904500E-03) number of electron 320.0000028 magnetization augmentation part 24.2963443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 0.9673 free energy = -0.499469930089E+03 energy without entropy= -0.499469930089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1437680E-04 (-0.3896445E-05) number of electron 320.0000028 magnetization augmentation part 24.2962765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 0.9660 2.0359 free energy = -0.499469915712E+03 energy without entropy= -0.499469915712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2151020E-05 (-0.3672693E-05) number of electron 320.0000028 magnetization augmentation part 24.2962765 magnetization free energy = -0.499469913561E+03 energy without entropy= -0.499469913561E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6555 2 -41.6555 3 -44.5995 4 -44.5995 5-100.0609 6 -96.0578 7-100.0609 8 -96.0578 9 -79.8297 10 -75.7240 11 -79.8297 12 -75.7240 13 -80.1645 14 -75.3300 15 -80.1645 16 -75.3300 17 -79.3887 18 -76.1956 19 -79.3887 20 -76.1956 21 -79.7464 22 -75.9551 23 -79.7464 24 -75.9551 25 -78.5572 26 -77.1113 27 -78.5572 28 -77.1113 29 -78.3970 30 -76.6909 31 -78.3970 32 -76.6909 33 -77.5587 34 -77.3023 35 -77.5587 36 -77.3023 37 -80.7430 38 -80.7173 39 -80.7430 40 -80.7173 41 -80.6914 42 -80.5544 43 -80.6914 44 -80.5544 45 -81.6348 46 -79.8799 47 -81.6348 48 -79.8799 49 -42.4895 50 -39.3827 51 -42.4895 52 -39.3827 53 -42.3333 54 -40.5827 55 -42.3333 56 -40.5827 57 -42.2759 58 -39.8525 59 -42.2759 60 -39.8525 61 -41.8350 62 -39.8023 63 -41.8350 64 -39.8023 65 -41.3967 66 -39.7558 67 -41.3967 68 -39.7558 69 -40.0331 70 -41.0306 71 -40.0331 72 -41.0306 73 -43.7426 74 -44.1712 75 -43.7426 76 -44.1712 77 -44.1090 78 -44.0966 79 -44.1090 80 -44.0966 81 -44.0154 82 -44.0856 83 -44.0154 84 -44.0856 85 -43.4486 86 -44.0335 87 -43.4486 88 -44.0335 89 -45.4825 90 -43.2667 91 -45.4825 92 -43.2667 93 -45.4597 94 -43.2249 95 -45.4597 96 -43.2249 E-fermi : -1.7174 XC(G=0): -4.2244 alpha+bet : -3.1374 Fermi energy: -1.7174491495 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5104 2.00000 2 -28.4924 2.00000 3 -26.3362 2.00000 4 -26.3267 2.00000 5 -25.7078 2.00000 6 -25.6104 2.00000 7 -25.5114 2.00000 8 -25.4301 2.00000 9 -25.4056 2.00000 10 -25.1739 2.00000 11 -25.0539 2.00000 12 -25.0065 2.00000 13 -24.6032 2.00000 14 -24.5955 2.00000 15 -24.4722 2.00000 16 -24.4499 2.00000 17 -24.3720 2.00000 18 -24.3529 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329.37551 Hartree 83606.21756 83953.55646-77987.38526 -203.65904 184.18978 190.27531 E(xc) -1470.87647 -1470.13705 -1473.82262 -0.85632 1.02162 0.89224 Local ************************159372.38154 558.76421 -523.67485 -491.99362 n-local -843.04137 -835.44892 -857.33671 -3.02930 0.60865 1.16336 augment 207.46469 208.62042 219.93557 2.15288 -2.49614 -1.69845 Kinetic 6073.30661 6076.49154 6265.47804 35.61311 -37.19372 -29.08889 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71019 -6.46009 -5.82407 0.08381 -0.13188 -0.00432 ------------------------------------------------------------------------------------- Total 3.39068 1.43437 -2.92728 0.29427 0.30227 -1.07885 in kB 2.92684 1.23815 -2.52683 0.25401 0.26092 -0.93127 external pressure = 0.55 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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-.257E-03 -.152E-03 ----------------------------------------------------------------------------------------------- 0.119E+01 0.286E+02 0.158E+03 0.362E-12 0.245E-12 0.323E-11 -.121E+01 -.286E+02 -.158E+03 0.114E-01 -.599E-02 -.536E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98679 9.77216 15.14219 -0.000505 0.003645 0.003882 3.38156 4.82186 15.14219 -0.000505 0.003645 0.003882 6.95260 9.14245 21.22792 -0.012266 0.003529 -0.002669 3.34737 4.19216 21.22792 -0.012266 0.003529 -0.002669 3.25094 8.20038 19.01131 0.000942 0.013336 -0.012730 3.81895 1.50079 12.63024 0.009756 -0.008178 -0.005019 6.85618 3.25009 19.01131 0.000942 0.013336 -0.012730 0.21372 6.45109 12.63024 0.009756 -0.008178 -0.005019 0.89457 2.46921 18.78827 -0.013780 -0.012969 0.003090 6.32404 7.37897 12.29273 -0.008235 0.005645 -0.001832 4.49981 7.41950 18.78827 -0.013780 -0.012969 0.003090 2.71880 2.42867 12.29273 -0.008235 0.005645 -0.001832 3.33008 8.74312 20.48463 0.003567 -0.004486 0.013916 3.90956 0.33147 11.79048 0.006430 -0.004547 0.000238 6.93532 3.79282 20.48463 0.003567 -0.004486 0.013916 0.30432 5.28177 11.79048 0.006430 -0.004547 0.000238 3.11468 9.35104 18.14796 -0.004842 0.004937 -0.010401 3.56894 0.99872 14.10455 -0.001080 -0.003897 0.010661 6.71992 4.40075 18.14796 -0.004842 0.004937 -0.010401 -0.03630 5.94901 14.10455 -0.001080 -0.003897 0.010661 2.09145 7.27851 18.94941 0.011538 -0.002482 0.001965 5.11726 2.27192 12.70079 0.011727 0.005609 0.002973 5.69668 2.32822 18.94941 0.011538 -0.002482 0.001965 1.51202 7.22221 12.70079 0.011727 0.005609 0.002973 1.10855 0.59714 16.59494 -0.002793 0.005020 -0.000520 5.44351 8.78418 14.19025 0.012030 -0.008660 0.010763 4.71379 5.54743 16.59494 -0.002793 0.005020 -0.000520 1.83828 3.83389 14.19025 0.012030 -0.008660 0.010763 1.83276 5.15983 16.61652 0.011894 0.004805 -0.001284 4.91629 4.57280 13.92073 0.006459 0.003625 -0.004369 5.43799 0.20954 16.61652 0.011894 0.004805 -0.001284 1.31106 9.52309 13.92073 0.006459 0.003625 -0.004369 0.52224 7.70174 15.89591 0.010575 0.022211 0.020201 6.72681 1.87575 14.62762 0.008096 0.000910 0.020977 4.12747 2.75144 15.89591 0.010575 0.022211 0.020201 3.12157 6.82604 14.62762 0.008096 0.000910 0.020977 1.27355 0.59565 20.65582 -0.010062 0.005882 0.000536 1.25474 7.88471 21.99372 -0.007524 0.005201 0.000928 4.87878 5.54595 20.65582 -0.010062 0.005882 0.000536 4.85997 2.93442 21.99372 -0.007524 0.005201 0.000928 1.77126 5.50574 20.76795 -0.018128 -0.020057 0.011092 1.84542 2.92102 21.98672 0.014801 -0.001861 0.001213 5.37649 0.55545 20.76795 -0.018128 -0.020057 0.011092 5.45066 7.87131 21.98672 0.014801 -0.001861 0.001213 3.43214 5.12872 23.15474 -0.004827 0.003006 -0.001916 3.31661 3.38168 19.39997 -0.012287 0.002837 0.001369 7.03738 0.17842 23.15474 -0.004827 0.003006 -0.001916 6.92184 8.33198 19.39997 -0.012287 0.002837 0.001369 0.93606 1.34790 17.19027 -0.004748 0.004397 -0.003156 5.77516 8.24502 13.35708 0.003853 -0.009531 -0.005254 4.54129 6.29819 17.19027 -0.004748 0.004397 -0.003156 2.16993 3.29473 13.35708 0.003853 -0.009531 -0.005254 1.84598 0.09496 16.99191 0.006612 -0.004392 0.007044 4.75849 9.42942 13.88155 -0.007921 0.005278 -0.006105 5.45122 5.04526 16.99191 0.006612 -0.004392 0.007044 1.15325 4.47913 13.88155 -0.007921 0.005278 -0.006105 1.11435 4.60352 16.26084 -0.004532 -0.006557 -0.000478 5.76078 5.11362 13.94055 0.000359 -0.000244 -0.000903 4.71958 9.55381 16.26084 -0.004532 -0.006557 -0.000478 2.15554 0.16333 13.94055 0.000359 -0.000244 -0.000903 1.46202 6.07410 16.54333 0.005938 -0.010205 0.001573 5.00594 3.82208 13.26261 0.002325 0.000160 -0.000776 5.06726 1.12380 16.54333 0.005938 -0.010205 0.001573 1.40071 8.77237 13.26261 0.002325 0.000160 -0.000776 1.40778 7.89281 15.50723 0.004518 -0.003550 -0.001222 6.11615 1.98664 13.79547 -0.001731 -0.001544 -0.011784 5.01302 2.94251 15.50723 0.004518 -0.003550 -0.001222 2.51091 6.93694 13.79547 -0.001731 -0.001544 -0.011784 0.16833 7.02584 15.18456 -0.001207 -0.012361 -0.013918 0.34682 2.35601 14.41313 -0.001671 -0.002097 0.001727 3.77357 2.07554 15.18456 -0.001207 -0.012361 -0.013918 3.95205 7.30630 14.41313 -0.001671 -0.002097 0.001727 1.11893 1.19133 19.85921 0.000285 -0.010102 0.001315 1.21594 6.95011 21.65671 -0.000915 -0.012075 -0.001996 4.72416 6.14163 19.85921 0.000285 -0.010102 0.001315 4.82117 1.99981 21.65671 -0.000915 -0.012075 -0.001996 2.09459 0.06792 20.45741 0.005256 -0.004726 -0.001892 2.09447 8.20105 21.55421 0.006840 0.003100 0.008337 5.69982 5.01821 20.45741 0.005256 -0.004726 -0.001892 5.69971 3.25075 21.55421 0.006840 0.003100 0.008337 0.96050 4.96210 20.54886 0.015516 0.013316 0.000782 0.99910 3.22072 21.56118 -0.018670 0.006837 -0.001781 4.56574 0.01181 20.54886 0.015516 0.013316 0.000782 4.60434 8.17101 21.56118 -0.018670 0.006837 -0.001781 1.93932 6.10229 19.95707 -0.002561 0.007120 -0.025748 1.85362 1.97165 21.70180 -0.004288 -0.004898 0.001823 5.54456 1.15200 19.95707 -0.002561 0.007120 -0.025748 5.45885 6.92194 21.70180 -0.004288 -0.004898 0.001823 2.75782 5.79267 23.38066 -0.001121 0.005983 -0.005629 2.49493 3.18114 18.89276 -0.000415 0.002571 0.000647 6.36305 0.84237 23.38066 -0.001121 0.005983 -0.005629 6.10017 8.13144 18.89276 -0.000415 0.002571 0.000647 -0.15207 9.43676 23.88489 -0.016192 0.008318 -0.002432 0.49727 7.98686 18.91189 0.002984 0.002138 -0.003239 3.45316 4.48646 23.88489 -0.016192 0.008318 -0.002432 4.10251 3.03657 18.91189 0.002984 0.002138 -0.003239 ----------------------------------------------------------------------------------- total drift: -0.009338 -0.001451 -0.010550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7858186443 eV energy without entropy= -504.7858186443 energy(sigma->0) = -504.78581864 d Force = 0.4723260E-03[ 0.336E-03, 0.609E-03] d Energy = 0.4921534E-03-0.198E-04 d Force =-0.2429194E+01[-0.243E+01,-0.243E+01] d Ewald =-0.2429195E+01 0.235E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000492 1 .order -0.000472 -0.000609 -0.000336 (g-gl).g = 0.194E-02 g.g = 0.239E-02 gl.gl = 0.232E-02 g(Force) = 0.239E-02 g(Stress)= 0.000E+00 ortho = 0.301E-03 gamma = 0.83740 trial = 0.23015 opt step = 0.51262 (harmonic = 0.51262) maximal distance =0.00189255 next E = -504.786005 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2561525E-04 (-0.1338166E-01) number of electron 320.0000028 magnetization augmentation part 24.2944933 magnetization free energy = -0.499469890097E+03 energy without entropy= -0.499469890097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2603268E-03 (-0.2996321E-03) number of electron 320.0000028 magnetization augmentation part 24.2948401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 0.9399 free energy = -0.499470150424E+03 energy without entropy= -0.499470150424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2448983E-04 (-0.6125231E-05) number of electron 320.0000028 magnetization augmentation part 24.2947658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 0.9507 1.9648 free energy = -0.499470125934E+03 energy without entropy= -0.499470125934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5655711E-05 (-0.5435569E-05) number of electron 320.0000028 magnetization augmentation part 24.2947658 magnetization free energy = -0.499470120278E+03 energy without entropy= -0.499470120278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6538 2 -41.6538 3 -44.5981 4 -44.5981 5-100.0604 6 -96.0619 7-100.0604 8 -96.0619 9 -79.8306 10 -75.7308 11 -79.8306 12 -75.7308 13 -80.1613 14 -75.3349 15 -80.1613 16 -75.3349 17 -79.3875 18 -76.2002 19 -79.3875 20 -76.2002 21 -79.7473 22 -75.9551 23 -79.7473 24 -75.9551 25 -78.5549 26 -77.1118 27 -78.5549 28 -77.1118 29 -78.3964 30 -76.6911 31 -78.3964 32 -76.6911 33 -77.5564 34 -77.2994 35 -77.5564 36 -77.2994 37 -80.7405 38 -80.7157 39 -80.7405 40 -80.7157 41 -80.6878 42 -80.5539 43 -80.6878 44 -80.5539 45 -81.6332 46 -79.8780 47 -81.6332 48 -79.8780 49 -42.4874 50 -39.3819 51 -42.4874 52 -39.3819 53 -42.3283 54 -40.5790 55 -42.3283 56 -40.5790 57 -42.2769 58 -39.8553 59 -42.2769 60 -39.8553 61 -41.8341 62 -39.8049 63 -41.8341 64 -39.8049 65 -41.3964 66 -39.7469 67 -41.3964 68 -39.7469 69 -40.0241 70 -41.0316 71 -40.0241 72 -41.0316 73 -43.7406 74 -44.1666 75 -43.7406 76 -44.1666 77 -44.1056 78 -44.0986 79 -44.1056 80 -44.0986 81 -44.0128 82 -44.0852 83 -44.0128 84 -44.0852 85 -43.4342 86 -44.0361 87 -43.4342 88 -44.0361 89 -45.4834 90 -43.2672 91 -45.4834 92 -43.2672 93 -45.4568 94 -43.2195 95 -45.4568 96 -43.2195 E-fermi : -1.7169 XC(G=0): -4.2204 alpha+bet : -3.1374 Fermi energy: -1.7169434513 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5086 2.00000 2 -28.4906 2.00000 3 -26.3350 2.00000 4 -26.3256 2.00000 5 -25.7053 2.00000 6 -25.6076 2.00000 7 -25.5084 2.00000 8 -25.4278 2.00000 9 -25.4035 2.00000 10 -25.1710 2.00000 11 -25.0513 2.00000 12 -25.0043 2.00000 13 -24.6015 2.00000 14 -24.5937 2.00000 15 -24.4749 2.00000 16 -24.4526 2.00000 17 -24.3725 2.00000 18 -24.3528 2.00000 19 -24.3044 2.00000 20 -24.2910 2.00000 21 -24.1249 2.00000 22 -24.0231 2.00000 23 -23.3131 2.00000 24 -23.2891 2.00000 25 -23.1295 2.00000 26 -23.1284 2.00000 27 -22.1792 2.00000 28 -22.1790 2.00000 29 -21.8500 2.00000 30 -21.8407 2.00000 31 -21.6517 2.00000 32 -21.5671 2.00000 33 -21.3452 2.00000 34 -21.2313 2.00000 35 -20.4130 2.00000 36 -20.3466 2.00000 37 -20.3144 2.00000 38 -20.2879 2.00000 39 -20.1382 2.00000 40 -20.0611 2.00000 41 -14.8188 2.00000 42 -14.4266 2.00000 43 -14.1939 2.00000 44 -14.1713 2.00000 45 -13.8399 2.00000 46 -13.7151 2.00000 47 -13.4529 2.00000 48 -13.1204 2.00000 49 -12.9448 2.00000 50 -12.8249 2.00000 51 -12.8177 2.00000 52 -12.7983 2.00000 53 -12.5854 2.00000 54 -12.5514 2.00000 55 -12.0425 2.00000 56 -11.8348 2.00000 57 -11.7564 2.00000 58 -11.6216 2.00000 59 -11.5688 2.00000 60 -11.3178 2.00000 61 -11.2876 2.00000 62 -11.2062 2.00000 63 -11.0303 2.00000 64 -10.8329 2.00000 65 -10.8192 2.00000 66 -10.7228 2.00000 67 -10.6964 2.00000 68 -10.6798 2.00000 69 -10.5732 2.00000 70 -10.4620 2.00000 71 -10.3840 2.00000 72 -10.2207 2.00000 73 -10.1521 2.00000 74 -10.0749 2.00000 75 -10.0216 2.00000 76 -10.0051 2.00000 77 -9.9925 2.00000 78 -9.7935 2.00000 79 -9.7664 2.00000 80 -9.7350 2.00000 81 -9.7306 2.00000 82 -9.6432 2.00000 83 -9.5930 2.00000 84 -9.5210 2.00000 85 -9.1892 2.00000 86 -8.8776 2.00000 87 -8.7457 2.00000 88 -8.6838 2.00000 89 -8.4885 2.00000 90 -8.4809 2.00000 91 -8.4748 2.00000 92 -8.3418 2.00000 93 -8.3382 2.00000 94 -8.2976 2.00000 95 -8.2012 2.00000 96 -8.1695 2.00000 97 -8.0976 2.00000 98 -8.0758 2.00000 99 -7.9512 2.00000 100 -7.9494 2.00000 101 -7.8904 2.00000 102 -7.8877 2.00000 103 -7.8803 2.00000 104 -7.8646 2.00000 105 -7.8074 2.00000 106 -7.8018 2.00000 107 -7.7313 2.00000 108 -7.7235 2.00000 109 -7.7028 2.00000 110 -7.5124 2.00000 111 -7.4996 2.00000 112 -7.4770 2.00000 113 -7.4416 2.00000 114 -7.3229 2.00000 115 -7.1627 2.00000 116 -6.9501 2.00000 117 -6.8246 2.00000 118 -6.7987 2.00000 119 -6.7924 2.00000 120 -6.7384 2.00000 121 -6.7005 2.00000 122 -6.6623 2.00000 123 -6.5102 2.00000 124 -6.5006 2.00000 125 -6.3427 2.00000 126 -6.3342 2.00000 127 -6.2234 2.00000 128 -6.2081 2.00000 129 -6.1619 2.00000 130 -6.0803 2.00000 131 -6.0236 2.00000 132 -5.9632 2.00000 133 -5.3860 2.00000 134 -5.3120 2.00000 135 -5.3079 2.00000 136 -5.2035 2.00000 137 -5.0367 2.00000 138 -4.9738 2.00000 139 -4.8618 2.00000 140 -4.7856 2.00000 141 -4.5120 2.00000 142 -4.5034 2.00000 143 -4.4532 2.00000 144 -4.3041 2.00000 145 -4.2932 2.00000 146 -4.1744 2.00000 147 -3.9532 2.00000 148 -3.9304 2.00000 149 -3.8412 2.00000 150 -3.8343 2.00000 151 -3.7308 2.00000 152 -3.7126 2.00000 153 -3.6075 2.00000 154 -3.4574 2.00000 155 -2.4885 2.00000 156 -2.4238 2.00000 157 -2.2789 2.00000 158 -2.1760 2.00000 159 -1.9792 2.00000 160 -1.9561 2.00000 161 -1.4832 0.00000 162 -0.2616 0.00000 163 0.0183 0.00000 164 0.3866 0.00000 165 1.0510 0.00000 166 1.2692 0.00000 167 1.5446 0.00000 168 1.8580 0.00000 169 1.9800 0.00000 170 2.0019 0.00000 171 2.0061 0.00000 172 2.2697 0.00000 173 2.4756 0.00000 174 2.5177 0.00000 175 2.7052 0.00000 176 2.7996 0.00000 177 2.8911 0.00000 178 2.9642 0.00000 179 3.0058 0.00000 180 3.0306 0.00000 181 3.0389 0.00000 182 3.1946 0.00000 183 3.2293 0.00000 184 3.3063 0.00000 185 3.4204 0.00000 186 3.4991 0.00000 187 3.5648 0.00000 188 3.7659 0.00000 189 3.7676 0.00000 190 3.8123 0.00000 191 3.8203 0.00000 192 3.9584 0.00000 193 4.1431 0.00000 194 4.1473 0.00000 195 4.1580 0.00000 196 4.2298 0.00000 197 4.2941 0.00000 198 4.4878 0.00000 199 4.5332 0.00000 200 4.6268 0.00000 201 4.7422 0.00000 202 4.9968 0.00000 203 4.9993 0.00000 204 5.0607 0.00000 205 5.1812 0.00000 206 5.2546 0.00000 207 5.2858 0.00000 208 5.3197 0.00000 209 5.3371 0.00000 210 5.3686 0.00000 211 5.4917 0.00000 212 5.5192 0.00000 213 5.5615 0.00000 214 5.5820 0.00000 215 5.6524 0.00000 216 5.6575 0.00000 217 5.7702 0.00000 218 5.7965 0.00000 219 5.8068 0.00000 220 5.8853 0.00000 221 5.8905 0.00000 222 5.9701 0.00000 223 5.9970 0.00000 224 6.0766 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- 0.121E+01 0.287E+02 0.158E+03 -.703E-12 -.938E-12 -.347E-11 -.123E+01 -.287E+02 -.158E+03 0.105E-01 -.862E-02 -.135E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98709 9.77185 15.14201 0.003189 0.004668 0.007031 3.38185 4.82155 15.14201 0.003189 0.004668 0.007031 6.95236 9.14245 21.22796 -0.013238 0.003118 -0.003496 3.34712 4.19215 21.22796 -0.013238 0.003118 -0.003496 3.25063 8.20017 19.01099 -0.006961 0.020779 -0.003525 3.81926 1.50068 12.63042 0.037839 -0.001247 -0.000184 6.85587 3.24988 19.01099 -0.006961 0.020779 -0.003525 0.21403 6.45097 12.63042 0.037839 -0.001247 -0.000184 0.89414 2.46907 18.78804 -0.014226 -0.017968 0.003325 6.32473 7.37894 12.29278 -0.014714 0.008968 -0.003874 4.49938 7.41936 18.78804 -0.014226 -0.017968 0.003325 2.71949 2.42865 12.29278 -0.014714 0.008968 -0.003874 3.32958 8.74313 20.48447 0.003964 -0.011482 0.009763 3.91039 0.33147 11.79063 0.003810 -0.005925 -0.000215 6.93482 3.79284 20.48447 0.003964 -0.011482 0.009763 0.30515 5.28176 11.79063 0.003810 -0.005925 -0.000215 3.11487 9.35122 18.14814 -0.008055 0.004431 -0.015661 3.56949 0.99866 14.10476 -0.002453 -0.001030 0.011814 6.72011 4.40092 18.14814 -0.008055 0.004431 -0.015661 -0.03575 5.94896 14.10476 -0.002453 -0.001030 0.011814 2.09048 7.27864 18.94872 0.022677 -0.002202 0.006427 5.11811 2.27203 12.70120 -0.003802 -0.003809 0.001856 5.69572 2.32834 18.94872 0.022677 -0.002202 0.006427 1.51288 7.22233 12.70120 -0.003802 -0.003809 0.001856 1.10859 0.59760 16.59475 0.007745 -0.000476 0.006143 5.44408 8.78372 14.19071 -0.000954 -0.000482 -0.008324 4.71383 5.54789 16.59475 0.007745 -0.000476 0.006143 1.83885 3.83343 14.19071 -0.000954 -0.000482 -0.008324 1.83310 5.15901 16.61683 0.014525 0.014596 -0.000593 4.91667 4.57282 13.92038 0.002071 0.012010 0.002130 5.43833 0.20871 16.61683 0.014525 0.014596 -0.000593 1.31143 9.52312 13.92038 0.002071 0.012010 0.002130 0.52297 7.70253 15.89634 -0.005962 -0.000890 0.001266 6.72722 1.87567 14.62830 -0.011147 -0.001515 0.008039 4.12821 2.75223 15.89634 -0.005962 -0.000890 0.001266 3.12199 6.82597 14.62830 -0.011147 -0.001515 0.008039 1.27305 0.59552 20.65579 -0.009335 0.006818 -0.002494 1.25460 7.88455 21.99376 -0.018237 -0.003649 0.003225 4.87829 5.54582 20.65579 -0.009335 0.006818 -0.002494 4.85984 2.93426 21.99376 -0.018237 -0.003649 0.003225 1.77069 5.50543 20.76845 -0.008463 0.008214 -0.023574 1.84502 2.92103 21.98697 0.017562 0.007866 0.004683 5.37592 0.55514 20.76845 -0.008463 0.008214 -0.023574 5.45026 7.87133 21.98697 0.017562 0.007866 0.004683 3.43134 5.12941 23.15444 0.004432 -0.010192 0.000750 3.31614 3.38183 19.39974 0.000864 0.000301 -0.000748 7.03657 0.17911 23.15444 0.004432 -0.010192 0.000750 6.92137 8.33212 19.39974 0.000864 0.000301 -0.000748 0.93605 1.34827 17.19020 -0.005701 0.004243 -0.004706 5.77572 8.24468 13.35698 0.002032 -0.005917 0.004086 4.54129 6.29856 17.19020 -0.005701 0.004243 -0.004706 2.17048 3.29438 13.35698 0.002032 -0.005917 0.004086 1.84582 0.09517 16.99237 -0.001185 0.000116 0.001887 4.75891 9.42922 13.88138 0.005243 -0.006865 0.002143 5.45106 5.04546 16.99237 -0.001185 0.000116 0.001887 1.15367 4.47892 13.88138 0.005243 -0.006865 0.002143 1.11481 4.60302 16.26074 -0.009737 -0.010538 -0.002502 5.76104 5.11361 13.94048 0.001057 -0.000660 -0.000954 4.72005 9.55332 16.26074 -0.009737 -0.010538 -0.002502 2.15580 0.16332 13.94048 0.001057 -0.000660 -0.000954 1.46260 6.07347 16.54361 0.007694 -0.014699 0.002749 5.00627 3.82216 13.26257 0.004605 -0.006503 -0.006597 5.06783 1.12317 16.54361 0.007694 -0.014699 0.002749 1.40103 8.77245 13.26257 0.004605 -0.006503 -0.006597 1.40861 7.89228 15.50763 0.011433 -0.000327 -0.002729 6.11608 1.98681 13.79558 0.005926 -0.003603 -0.000168 5.01385 2.94198 15.50763 0.011433 -0.000327 -0.002729 2.51085 6.93711 13.79558 0.005926 -0.003603 -0.000168 0.16860 7.02583 15.18446 0.007496 0.003116 0.003421 0.34701 2.35582 14.41365 0.006303 0.001959 0.000705 3.77384 2.07554 15.18446 0.007496 0.003116 0.003421 3.95224 7.30612 14.41365 0.006303 0.001959 0.000705 1.11857 1.19084 19.85882 0.001370 -0.011755 0.005417 1.21574 6.95006 21.65585 -0.000656 -0.007721 0.001557 4.72381 6.14114 19.85882 0.001370 -0.011755 0.005417 4.82097 1.99977 21.65585 -0.000656 -0.007721 0.001557 2.09413 0.06759 20.45778 0.004966 -0.004072 -0.002440 2.09429 8.20097 21.55494 0.015525 0.006897 0.002916 5.69937 5.01789 20.45778 0.004966 -0.004072 -0.002440 5.69952 3.25068 21.55494 0.015525 0.006897 0.002916 0.96018 4.96193 20.54843 0.012775 0.011599 0.002045 0.99897 3.22083 21.56112 -0.021543 0.007584 -0.002808 4.56542 0.01163 20.54843 0.012775 0.011599 0.002045 4.60421 8.17113 21.56112 -0.021543 0.007584 -0.002808 1.93918 6.10274 19.95661 -0.008693 -0.012749 0.002240 1.85318 1.97186 21.70243 -0.003920 -0.015586 -0.001695 5.54441 1.15245 19.95661 -0.008693 -0.012749 0.002240 5.45842 6.92216 21.70243 -0.003920 -0.015586 -0.001695 2.75747 5.79371 23.37973 -0.009298 0.013341 -0.003155 2.49476 3.18129 18.89233 -0.004138 0.002278 -0.001363 6.36271 0.84342 23.37973 -0.009298 0.013341 -0.003155 6.09999 8.13159 18.89233 -0.004138 0.002278 -0.001363 -0.15373 9.43741 23.88475 -0.016569 0.013125 -0.006687 0.49715 7.98720 18.91148 -0.006119 0.005829 0.002873 3.45150 4.48712 23.88475 -0.016569 0.013125 -0.006687 4.10239 3.03691 18.91148 -0.006119 0.005829 0.002873 ----------------------------------------------------------------------------------- total drift: -0.011631 -0.001836 -0.013680 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7861001691 eV energy without entropy= -504.7861001691 energy(sigma->0) = -504.78610017 d Force = 0.2320490E-03[ 0.522E-04, 0.412E-03] d Energy = 0.2815248E-03-0.495E-04 d Force =-0.2981738E+01[-0.298E+01,-0.298E+01] d Ewald =-0.2981738E+01-0.146E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.9725281E-04 (-0.3370773E-02) number of electron 320.0000028 magnetization augmentation part 24.2931388 magnetization free energy = -0.499470223187E+03 energy without entropy= -0.499470223187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6827087E-04 (-0.8528045E-04) number of electron 320.0000028 magnetization augmentation part 24.2935441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1000 1.1000 free energy = -0.499470291458E+03 energy without entropy= -0.499470291458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6145849E-05 (-0.2650197E-05) number of electron 320.0000028 magnetization augmentation part 24.2935441 magnetization free energy = -0.499470285312E+03 energy without entropy= -0.499470285312E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6532 2 -41.6532 3 -44.5970 4 -44.5970 5-100.0596 6 -96.0634 7-100.0596 8 -96.0634 9 -79.8279 10 -75.7278 11 -79.8279 12 -75.7278 13 -80.1601 14 -75.3375 15 -80.1601 16 -75.3375 17 -79.3892 18 -76.2008 19 -79.3892 20 -76.2008 21 -79.7472 22 -75.9615 23 -79.7472 24 -75.9615 25 -78.5536 26 -77.1115 27 -78.5536 28 -77.1115 29 -78.3975 30 -76.6909 31 -78.3975 32 -76.6909 33 -77.5545 34 -77.3004 35 -77.5545 36 -77.3004 37 -80.7397 38 -80.7139 39 -80.7397 40 -80.7139 41 -80.6874 42 -80.5528 43 -80.6874 44 -80.5528 45 -81.6320 46 -79.8769 47 -81.6320 48 -79.8769 49 -42.4865 50 -39.3808 51 -42.4865 52 -39.3808 53 -42.3275 54 -40.5784 55 -42.3275 56 -40.5784 57 -42.2718 58 -39.8574 59 -42.2718 60 -39.8574 61 -41.8373 62 -39.8041 63 -41.8373 64 -39.8041 65 -41.3939 66 -39.7448 67 -41.3939 68 -39.7448 69 -40.0194 70 -41.0298 71 -40.0194 72 -41.0298 73 -43.7421 74 -44.1634 75 -43.7421 76 -44.1634 77 -44.1014 78 -44.0937 79 -44.1014 80 -44.0937 81 -44.0173 82 -44.0784 83 -44.0173 84 -44.0784 85 -43.4319 86 -44.0324 87 -43.4319 88 -44.0324 89 -45.4800 90 -43.2669 91 -45.4800 92 -43.2669 93 -45.4583 94 -43.2183 95 -45.4583 96 -43.2183 E-fermi : -1.7166 XC(G=0): -4.2224 alpha+bet : -3.1374 Fermi energy: -1.7166063642 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5074 2.00000 2 -28.4895 2.00000 3 -26.3341 2.00000 4 -26.3247 2.00000 5 -25.7032 2.00000 6 -25.6054 2.00000 7 -25.5068 2.00000 8 -25.4255 2.00000 9 -25.4010 2.00000 10 -25.1691 2.00000 11 -25.0493 2.00000 12 -25.0020 2.00000 13 -24.6007 2.00000 14 -24.5932 2.00000 15 -24.4743 2.00000 16 -24.4520 2.00000 17 -24.3703 2.00000 18 -24.3513 2.00000 19 -24.3047 2.00000 20 -24.2911 2.00000 21 -24.1238 2.00000 22 -24.0217 2.00000 23 -23.3121 2.00000 24 -23.2880 2.00000 25 -23.1293 2.00000 26 -23.1281 2.00000 27 -22.1761 2.00000 28 -22.1757 2.00000 29 -21.8486 2.00000 30 -21.8395 2.00000 31 -21.6508 2.00000 32 -21.5666 2.00000 33 -21.3455 2.00000 34 -21.2312 2.00000 35 -20.4114 2.00000 36 -20.3464 2.00000 37 -20.3173 2.00000 38 -20.2890 2.00000 39 -20.1382 2.00000 40 -20.0613 2.00000 41 -14.8181 2.00000 42 -14.4257 2.00000 43 -14.1926 2.00000 44 -14.1700 2.00000 45 -13.8391 2.00000 46 -13.7138 2.00000 47 -13.4516 2.00000 48 -13.1175 2.00000 49 -12.9417 2.00000 50 -12.8231 2.00000 51 -12.8152 2.00000 52 -12.7973 2.00000 53 -12.5827 2.00000 54 -12.5487 2.00000 55 -12.0414 2.00000 56 -11.8340 2.00000 57 -11.7559 2.00000 58 -11.6213 2.00000 59 -11.5682 2.00000 60 -11.3167 2.00000 61 -11.2866 2.00000 62 -11.2056 2.00000 63 -11.0309 2.00000 64 -10.8331 2.00000 65 -10.8195 2.00000 66 -10.7234 2.00000 67 -10.6961 2.00000 68 -10.6792 2.00000 69 -10.5728 2.00000 70 -10.4612 2.00000 71 -10.3831 2.00000 72 -10.2195 2.00000 73 -10.1514 2.00000 74 -10.0733 2.00000 75 -10.0206 2.00000 76 -10.0040 2.00000 77 -9.9907 2.00000 78 -9.7922 2.00000 79 -9.7663 2.00000 80 -9.7341 2.00000 81 -9.7296 2.00000 82 -9.6412 2.00000 83 -9.5922 2.00000 84 -9.5200 2.00000 85 -9.1881 2.00000 86 -8.8768 2.00000 87 -8.7455 2.00000 88 -8.6828 2.00000 89 -8.4873 2.00000 90 -8.4802 2.00000 91 -8.4740 2.00000 92 -8.3410 2.00000 93 -8.3371 2.00000 94 -8.2964 2.00000 95 -8.2009 2.00000 96 -8.1703 2.00000 97 -8.0986 2.00000 98 -8.0752 2.00000 99 -7.9510 2.00000 100 -7.9484 2.00000 101 -7.8891 2.00000 102 -7.8868 2.00000 103 -7.8800 2.00000 104 -7.8648 2.00000 105 -7.8072 2.00000 106 -7.8010 2.00000 107 -7.7307 2.00000 108 -7.7224 2.00000 109 -7.7023 2.00000 110 -7.5110 2.00000 111 -7.4992 2.00000 112 -7.4768 2.00000 113 -7.4404 2.00000 114 -7.3226 2.00000 115 -7.1634 2.00000 116 -6.9503 2.00000 117 -6.8247 2.00000 118 -6.7993 2.00000 119 -6.7932 2.00000 120 -6.7387 2.00000 121 -6.6996 2.00000 122 -6.6613 2.00000 123 -6.5100 2.00000 124 -6.5008 2.00000 125 -6.3426 2.00000 126 -6.3333 2.00000 127 -6.2224 2.00000 128 -6.2087 2.00000 129 -6.1622 2.00000 130 -6.0806 2.00000 131 -6.0233 2.00000 132 -5.9627 2.00000 133 -5.3850 2.00000 134 -5.3126 2.00000 135 -5.3071 2.00000 136 -5.2036 2.00000 137 -5.0359 2.00000 138 -4.9731 2.00000 139 -4.8623 2.00000 140 -4.7857 2.00000 141 -4.5124 2.00000 142 -4.5034 2.00000 143 -4.4532 2.00000 144 -4.3049 2.00000 145 -4.2940 2.00000 146 -4.1744 2.00000 147 -3.9549 2.00000 148 -3.9314 2.00000 149 -3.8425 2.00000 150 -3.8340 2.00000 151 -3.7326 2.00000 152 -3.7127 2.00000 153 -3.6079 2.00000 154 -3.4573 2.00000 155 -2.4901 2.00000 156 -2.4251 2.00000 157 -2.2806 2.00000 158 -2.1774 2.00000 159 -1.9812 2.00000 160 -1.9581 2.00000 161 -1.4823 0.00000 162 -0.2605 0.00000 163 0.0193 0.00000 164 0.3881 0.00000 165 1.0517 0.00000 166 1.2698 0.00000 167 1.5453 0.00000 168 1.8573 0.00000 169 1.9808 0.00000 170 2.0028 0.00000 171 2.0067 0.00000 172 2.2695 0.00000 173 2.4762 0.00000 174 2.5169 0.00000 175 2.7055 0.00000 176 2.7983 0.00000 177 2.8908 0.00000 178 2.9634 0.00000 179 3.0050 0.00000 180 3.0297 0.00000 181 3.0396 0.00000 182 3.1942 0.00000 183 3.2295 0.00000 184 3.3063 0.00000 185 3.4216 0.00000 186 3.4983 0.00000 187 3.5642 0.00000 188 3.7649 0.00000 189 3.7661 0.00000 190 3.8132 0.00000 191 3.8207 0.00000 192 3.9586 0.00000 193 4.1418 0.00000 194 4.1470 0.00000 195 4.1583 0.00000 196 4.2306 0.00000 197 4.2940 0.00000 198 4.4868 0.00000 199 4.5298 0.00000 200 4.6269 0.00000 201 4.7417 0.00000 202 4.9969 0.00000 203 4.9972 0.00000 204 5.0601 0.00000 205 5.1793 0.00000 206 5.2549 0.00000 207 5.2845 0.00000 208 5.3195 0.00000 209 5.3351 0.00000 210 5.3687 0.00000 211 5.4903 0.00000 212 5.5189 0.00000 213 5.5608 0.00000 214 5.5811 0.00000 215 5.6496 0.00000 216 5.6562 0.00000 217 5.7697 0.00000 218 5.7956 0.00000 219 5.8057 0.00000 220 5.8846 0.00000 221 5.8902 0.00000 222 5.9701 0.00000 223 5.9952 0.00000 224 6.0767 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5008 2.00000 2 -28.4918 2.00000 3 -26.3313 2.00000 4 -26.3266 2.00000 5 -25.6843 2.00000 6 -25.6376 2.00000 7 -25.4833 2.00000 8 -25.4444 2.00000 9 -25.3537 2.00000 10 -25.2386 2.00000 11 -25.0418 2.00000 12 -25.0193 2.00000 13 -24.6561 2.00000 14 -24.6437 2.00000 15 -24.4679 2.00000 16 -24.4568 2.00000 17 -24.4154 2.00000 18 -24.4012 2.00000 19 -24.1933 2.00000 20 -24.1621 2.00000 21 -24.1017 2.00000 22 -24.0254 2.00000 23 -23.3072 2.00000 24 -23.2950 2.00000 25 -23.1291 2.00000 26 -23.1285 2.00000 27 -22.1730 2.00000 28 -22.1725 2.00000 29 -21.8771 2.00000 30 -21.8759 2.00000 31 -21.6055 2.00000 32 -21.5632 2.00000 33 -21.3080 2.00000 34 -21.2540 2.00000 35 -20.3921 2.00000 36 -20.3542 2.00000 37 -20.3221 2.00000 38 -20.3131 2.00000 39 -20.1131 2.00000 40 -20.0748 2.00000 41 -14.7928 2.00000 42 -14.6181 2.00000 43 -14.1873 2.00000 44 -14.1754 2.00000 45 -13.8447 2.00000 46 -13.7663 2.00000 47 -13.3088 2.00000 48 -13.2486 2.00000 49 -13.0675 2.00000 50 -13.0094 2.00000 51 -12.7609 2.00000 52 -12.7337 2.00000 53 -12.5529 2.00000 54 -12.4878 2.00000 55 -11.9569 2.00000 56 -11.9094 2.00000 57 -11.5805 2.00000 58 -11.5097 2.00000 59 -11.4726 2.00000 60 -11.2682 2.00000 61 -11.2394 2.00000 62 -11.2126 2.00000 63 -10.9788 2.00000 64 -10.8602 2.00000 65 -10.8235 2.00000 66 -10.7821 2.00000 67 -10.7153 2.00000 68 -10.6325 2.00000 69 -10.5490 2.00000 70 -10.4631 2.00000 71 -10.2762 2.00000 72 -10.2008 2.00000 73 -10.0911 2.00000 74 -10.0581 2.00000 75 -10.0249 2.00000 76 -10.0102 2.00000 77 -9.9820 2.00000 78 -9.9550 2.00000 79 -9.7892 2.00000 80 -9.7790 2.00000 81 -9.6744 2.00000 82 -9.5856 2.00000 83 -9.5697 2.00000 84 -9.4905 2.00000 85 -9.1416 2.00000 86 -8.9013 2.00000 87 -8.8081 2.00000 88 -8.7001 2.00000 89 -8.5658 2.00000 90 -8.5489 2.00000 91 -8.3749 2.00000 92 -8.3453 2.00000 93 -8.2980 2.00000 94 -8.2689 2.00000 95 -8.1925 2.00000 96 -8.1363 2.00000 97 -8.0992 2.00000 98 -8.0875 2.00000 99 -8.0393 2.00000 100 -8.0121 2.00000 101 -7.9923 2.00000 102 -7.9556 2.00000 103 -7.9201 2.00000 104 -7.8145 2.00000 105 -7.8085 2.00000 106 -7.7580 2.00000 107 -7.7399 2.00000 108 -7.6828 2.00000 109 -7.6347 2.00000 110 -7.5518 2.00000 111 -7.4868 2.00000 112 -7.4801 2.00000 113 -7.4501 2.00000 114 -7.4348 2.00000 115 -7.0955 2.00000 116 -7.0488 2.00000 117 -6.8498 2.00000 118 -6.8350 2.00000 119 -6.7350 2.00000 120 -6.7052 2.00000 121 -6.6875 2.00000 122 -6.6448 2.00000 123 -6.4302 2.00000 124 -6.4292 2.00000 125 -6.3448 2.00000 126 -6.3326 2.00000 127 -6.2985 2.00000 128 -6.1909 2.00000 129 -6.1837 2.00000 130 -6.1606 2.00000 131 -6.0792 2.00000 132 -6.0592 2.00000 133 -5.3870 2.00000 134 -5.3521 2.00000 135 -5.2991 2.00000 136 -5.2132 2.00000 137 -5.0103 2.00000 138 -4.9743 2.00000 139 -4.8420 2.00000 140 -4.8129 2.00000 141 -4.5200 2.00000 142 -4.5132 2.00000 143 -4.3925 2.00000 144 -4.3359 2.00000 145 -4.2997 2.00000 146 -4.2505 2.00000 147 -3.9719 2.00000 148 -3.9636 2.00000 149 -3.8169 2.00000 150 -3.8031 2.00000 151 -3.7322 2.00000 152 -3.7318 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6.92205 21.70271 -0.003580 -0.008139 -0.000336 2.75718 5.79440 23.37924 -0.001669 0.005840 -0.006123 2.49462 3.18139 18.89211 -0.004750 0.001790 -0.001559 6.36241 0.84411 23.37924 -0.001669 0.005840 -0.006123 6.09985 8.13169 18.89211 -0.004750 0.001790 -0.001559 -0.15477 9.43791 23.88459 -0.015972 0.004922 0.002057 0.49701 7.98745 18.91133 -0.006653 0.005492 0.002947 3.45047 4.48762 23.88459 -0.015972 0.004922 0.002057 4.10225 3.03715 18.91133 -0.006653 0.005492 0.002947 ----------------------------------------------------------------------------------- total drift: -0.005175 -0.000547 -0.003148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7863687174 eV energy without entropy= -504.7863687174 energy(sigma->0) = -504.78636872 d Force = 0.2596337E-03[ 0.190E-03, 0.330E-03] d Energy = 0.2685483E-03-0.891E-05 d Force =-0.1499224E+01[-0.150E+01,-0.150E+01] d Ewald =-0.1499225E+01 0.869E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000269 1 .order -0.000260 -0.000330 -0.000190 (g-gl).g = 0.114E-02 g.g = 0.106E-02 gl.gl = 0.239E-02 g(Force) = 0.106E-02 g(Stress)= 0.000E+00 ortho = 0.185E-03 gamma = 0.47724 trial = 0.28664 opt step = 0.67493 (harmonic = 0.67493) maximal distance =0.00162358 next E = -504.786488 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1401603E-03 (-0.6099183E-02) number of electron 320.0000027 magnetization augmentation part 24.2912847 magnetization free energy = -0.499470151297E+03 energy without entropy= -0.499470151297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1152059E-03 (-0.1478144E-03) number of electron 320.0000027 magnetization augmentation part 24.2918101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 1.1529 free energy = -0.499470266503E+03 energy without entropy= -0.499470266503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1078016E-04 (-0.4636891E-05) number of electron 320.0000027 magnetization augmentation part 24.2915542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 1.0421 1.8229 free energy = -0.499470255723E+03 energy without entropy= -0.499470255723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1080181E-05 (-0.1873744E-05) number of electron 320.0000027 magnetization augmentation part 24.2915542 magnetization free energy = -0.499470254643E+03 energy without entropy= -0.499470254643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5952 4 -44.5952 5-100.0589 6 -96.0681 7-100.0589 8 -96.0681 9 -79.8250 10 -75.7281 11 -79.8250 12 -75.7281 13 -80.1594 14 -75.3432 15 -80.1594 16 -75.3432 17 -79.3913 18 -76.2025 19 -79.3913 20 -76.2025 21 -79.7455 22 -75.9692 23 -79.7455 24 -75.9692 25 -78.5516 26 -77.1114 27 -78.5516 28 -77.1114 29 -78.3974 30 -76.6916 31 -78.3974 32 -76.6916 33 -77.5520 34 -77.3000 35 -77.5520 36 -77.3000 37 -80.7383 38 -80.7106 39 -80.7383 40 -80.7106 41 -80.6875 42 -80.5497 43 -80.6875 44 -80.5497 45 -81.6302 46 -79.8754 47 -81.6302 48 -79.8754 49 -42.4841 50 -39.3787 51 -42.4841 52 -39.3787 53 -42.3261 54 -40.5786 55 -42.3261 56 -40.5786 57 -42.2661 58 -39.8600 59 -42.2661 60 -39.8600 61 -41.8426 62 -39.8043 63 -41.8426 64 -39.8043 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----------------------------------------------------------------------------------------------- 0.134E+01 0.284E+02 0.158E+03 -.512E-12 -.497E-13 0.197E-11 -.136E+01 -.284E+02 -.158E+03 0.159E-01 0.110E-02 -.137E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98753 9.77165 15.14203 0.007041 0.002060 0.009520 3.38229 4.82135 15.14203 0.007041 0.002060 0.009520 6.95165 9.14254 21.22789 -0.010379 0.000599 -0.003754 3.34641 4.19225 21.22789 -0.010379 0.000599 -0.003754 3.25005 8.20061 19.01052 0.007307 -0.013475 0.012533 3.82084 1.50050 12.63061 -0.032749 0.018689 0.003535 6.85528 3.25031 19.01052 0.007307 -0.013475 0.012533 0.21561 6.45080 12.63061 -0.032749 0.018689 0.003535 0.89318 2.46833 18.78790 -0.017499 -0.001326 0.000652 6.32504 7.37921 12.29272 0.031852 -0.024089 0.006728 4.49842 7.41862 18.78790 -0.017499 -0.001326 0.000652 2.71980 2.42891 12.29272 0.031852 -0.024089 0.006728 3.32914 8.74277 20.48460 0.000127 -0.007133 0.001606 3.91145 0.33127 11.79079 0.008701 -0.002228 0.002278 6.93438 3.79248 20.48460 0.000127 -0.007133 0.001606 0.30622 5.28156 11.79079 0.008701 -0.002228 0.002278 3.11483 9.35156 18.14784 -0.008572 0.012357 -0.017186 3.57003 0.99857 14.10538 0.007938 0.005820 -0.002979 6.72007 4.40127 18.14784 -0.008572 0.012357 -0.017186 -0.03520 5.94886 14.10538 0.007938 0.005820 -0.002979 2.09013 7.27871 18.94814 0.013501 0.003982 0.005056 5.11896 2.27204 12.70173 0.012569 0.001920 -0.000237 5.69536 2.32841 18.94814 0.013501 0.003982 0.005056 1.51373 7.22233 12.70173 0.012569 0.001920 -0.000237 1.10889 0.59811 16.59473 0.006982 -0.000850 0.003335 5.44471 8.78318 14.19095 -0.007304 0.004801 -0.011424 4.71413 5.54840 16.59473 0.006982 -0.000850 0.003335 1.83947 3.83288 14.19095 -0.007304 0.004801 -0.011424 1.83395 5.15854 16.61715 -0.010170 -0.038301 -0.013928 4.91716 4.57324 13.92005 -0.008688 -0.007385 -0.009763 5.43919 0.20825 16.61715 -0.010170 -0.038301 -0.013928 1.31193 9.52354 13.92005 -0.008688 -0.007385 -0.009763 0.52362 7.70340 15.89688 0.001291 -0.013899 -0.024618 6.72734 1.87553 14.62933 -0.009680 0.010162 -0.013954 4.12885 2.75310 15.89688 0.001291 -0.013899 -0.024618 3.12210 6.82583 14.62933 -0.009680 0.010162 -0.013954 1.27218 0.59559 20.65568 0.015351 -0.019129 0.008032 1.25385 7.88425 21.99392 0.005157 -0.006502 -0.012004 4.87742 5.54589 20.65568 0.015351 -0.019129 0.008032 4.85909 2.93396 21.99392 0.005157 -0.006502 -0.012004 1.76976 5.50535 20.76826 0.020729 0.033418 -0.026997 1.84514 2.92131 21.98740 -0.024118 0.001591 -0.018524 5.37499 0.55506 20.76826 0.020729 0.033418 -0.026997 5.45037 7.87160 21.98740 -0.024118 0.001591 -0.018524 3.43056 5.12987 23.15413 -0.015831 0.027466 -0.012812 3.31563 3.38200 19.39945 0.001575 0.001030 -0.000723 7.03579 0.17957 23.15413 -0.015831 0.027466 -0.012812 6.92086 8.33230 19.39945 0.001575 0.001030 -0.000723 0.93586 1.34883 17.18997 -0.005152 0.004064 -0.003603 5.77642 8.24409 13.35701 0.003861 -0.007662 0.004542 4.54110 6.29913 17.18997 -0.005152 0.004064 -0.003603 2.17118 3.29379 13.35701 0.003861 -0.007662 0.004542 1.84560 0.09540 16.99295 -0.001619 0.001287 0.001697 4.75956 9.42876 13.88125 0.009956 -0.011972 0.006121 5.45083 5.04570 16.99295 -0.001619 0.001287 0.001697 1.15432 4.47846 13.88125 0.009956 -0.011972 0.006121 1.11503 4.60212 16.26053 0.022768 0.013572 0.012712 5.76137 5.11358 13.94037 0.010234 0.005741 -0.000978 4.72026 9.55242 16.26053 0.022768 0.013572 0.012712 2.15614 0.16328 13.94037 0.010234 0.005741 -0.000978 1.46350 6.07227 16.54402 -0.001841 0.011906 0.001766 5.00679 3.82203 13.26231 0.003580 0.007729 0.004562 5.06874 1.12197 16.54402 -0.001841 0.011906 0.001766 1.40155 8.77233 13.26231 0.003580 0.007729 0.004562 1.40993 7.89166 15.50801 -0.002600 -0.001086 0.006021 6.11620 1.98689 13.79570 0.016979 -0.006773 0.017506 5.01516 2.94136 15.50801 -0.002600 -0.001086 0.006021 2.51097 6.93719 13.79570 0.016979 -0.006773 0.017506 0.16915 7.02594 15.18446 0.012631 0.015325 0.018665 0.34743 2.35567 14.41427 -0.004823 -0.005083 0.005497 3.77438 2.07564 15.18446 0.012631 0.015325 0.018665 3.95266 7.30597 14.41427 -0.004823 -0.005083 0.005497 1.11821 1.18990 19.85855 -0.003390 0.001284 -0.007471 1.21549 6.94976 21.65493 -0.001389 0.004050 0.006395 4.72345 6.14020 19.85855 -0.003390 0.001284 -0.007471 4.82073 1.99946 21.65493 -0.001389 0.004050 0.006395 2.09377 0.06708 20.45812 -0.013805 0.007659 0.003527 2.09458 8.20111 21.55586 -0.008456 -0.001552 0.011613 5.69901 5.01738 20.45812 -0.013805 0.007659 0.003527 5.69982 3.25082 21.55586 -0.008456 -0.001552 0.011613 0.96023 4.96211 20.54800 -0.013161 -0.003858 -0.003750 0.99812 3.22122 21.56096 0.014459 -0.005013 0.013845 4.56547 0.01181 20.54800 -0.013161 -0.003858 -0.003750 4.60336 8.17151 21.56096 0.014459 -0.005013 0.013845 1.93873 6.10284 19.95616 -0.010489 -0.017818 0.009929 1.85256 1.97160 21.70309 -0.002964 0.002068 0.001835 5.54397 1.15254 19.95616 -0.010489 -0.017818 0.009929 5.45779 6.92189 21.70309 -0.002964 0.002068 0.001835 2.75678 5.79534 23.37858 0.008727 -0.004040 -0.010100 2.49443 3.18153 18.89181 -0.005582 0.001223 -0.001765 6.36201 0.84504 23.37858 0.008727 -0.004040 -0.010100 6.09966 8.13183 18.89181 -0.005582 0.001223 -0.001765 -0.15616 9.43859 23.88438 -0.015639 -0.005863 0.013698 0.49682 7.98778 18.91111 -0.007419 0.005234 0.003365 3.44907 4.48829 23.88438 -0.015639 -0.005863 0.013698 4.10206 3.03749 18.91111 -0.007419 0.005234 0.003365 ----------------------------------------------------------------------------------- total drift: -0.003096 -0.003173 -0.007246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7864780940 eV energy without entropy= -504.7864780940 energy(sigma->0) = -504.78647809 d Force = 0.1051236E-03[-0.466E-04, 0.257E-03] d Energy = 0.1093765E-03-0.425E-05 d Force =-0.2031312E+01[-0.203E+01,-0.203E+01] d Ewald =-0.2031312E+01 0.201E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4492403E-04 (-0.1216651E-02) number of electron 320.0000027 magnetization augmentation part 24.2912346 magnetization free energy = -0.499470300647E+03 energy without entropy= -0.499470300647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2400893E-04 (-0.2712713E-04) number of electron 320.0000027 magnetization augmentation part 24.2913902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 0.9933 free energy = -0.499470324656E+03 energy without entropy= -0.499470324656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1649467E-05 (-0.7495207E-06) number of electron 320.0000027 magnetization augmentation part 24.2913902 magnetization free energy = -0.499470323006E+03 energy without entropy= -0.499470323006E+03 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----------------------------------------------------------------------------------------------- 0.136E+01 0.283E+02 0.158E+03 -.227E-12 -.107E-13 -.328E-12 -.135E+01 -.283E+02 -.158E+03 -.104E-01 0.101E-02 -.568E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98766 9.77160 15.14207 0.007559 0.001352 0.009523 3.38243 4.82131 15.14207 0.007559 0.001352 0.009523 6.95143 9.14257 21.22786 -0.009196 0.000039 -0.003763 3.34620 4.19227 21.22786 -0.009196 0.000039 -0.003763 3.24993 8.20066 19.01045 0.006890 -0.013072 0.011489 3.82110 1.50053 12.63067 -0.035426 0.013833 0.004006 6.85517 3.25036 19.01045 0.006890 -0.013072 0.011489 0.21587 6.45083 12.63067 -0.035426 0.013833 0.004006 0.89288 2.46814 18.78786 -0.015045 -0.000203 -0.000266 6.32524 7.37918 12.29273 0.032793 -0.023531 0.006060 4.49812 7.41844 18.78786 -0.015045 -0.000203 -0.000266 2.72000 2.42888 12.29273 0.032793 -0.023531 0.006060 3.32903 8.74266 20.48463 0.000229 -0.005631 0.000101 3.91175 0.33121 11.79084 0.009679 0.001599 0.005167 6.93427 3.79236 20.48463 0.000229 -0.005631 0.000101 0.30651 5.28151 11.79084 0.009679 0.001599 0.005167 3.11479 9.35170 18.14770 -0.007656 0.008613 -0.013026 3.57020 0.99857 14.10552 0.009163 0.006802 -0.005484 6.72003 4.40140 18.14770 -0.007656 0.008613 -0.013026 -0.03504 5.94886 14.10552 0.009163 0.006802 -0.005484 2.09009 7.27874 18.94802 0.010380 0.005039 0.004099 5.11922 2.27204 12.70186 0.012099 0.001191 -0.000096 5.69532 2.32845 18.94802 0.010380 0.005039 0.004099 1.51398 7.22234 12.70186 0.012099 0.001191 -0.000096 1.10899 0.59823 16.59474 0.005479 0.000501 0.001854 5.44483 8.78306 14.19097 -0.004467 0.002067 -0.011081 4.71423 5.54852 16.59474 0.005479 0.000501 0.001854 1.83960 3.83277 14.19097 -0.004467 0.002067 -0.011081 1.83412 5.15828 16.61718 -0.008909 -0.038010 -0.013308 4.91725 4.57332 13.91993 -0.008187 -0.006844 -0.010548 5.43936 0.20798 16.61718 -0.008909 -0.038010 -0.013308 1.31201 9.52361 13.91993 -0.008187 -0.006844 -0.010548 0.52378 7.70356 15.89692 0.003270 -0.013535 -0.025344 6.72733 1.87554 14.62953 -0.007487 0.011031 -0.013823 4.12902 2.75326 15.89692 0.003270 -0.013535 -0.025344 3.12209 6.82584 14.62953 -0.007487 0.011031 -0.013823 1.27203 0.59553 20.65569 0.015262 -0.019734 0.008062 1.25369 7.88416 21.99391 0.007274 -0.005696 -0.012910 4.87726 5.54583 20.65569 0.015262 -0.019734 0.008062 4.85893 2.93386 21.99391 0.007274 -0.005696 -0.012910 1.76961 5.50546 20.76810 0.020593 0.031044 -0.023824 1.84507 2.92138 21.98743 -0.026843 -0.000600 -0.020208 5.37485 0.55517 20.76810 0.020593 0.031044 -0.023824 5.45031 7.87167 21.98743 -0.026843 -0.000600 -0.020208 3.43031 5.13008 23.15400 -0.016200 0.026851 -0.012206 3.31551 3.38205 19.39938 -0.000918 0.001546 -0.000750 7.03554 0.17979 23.15400 -0.016200 0.026851 -0.012206 6.92075 8.33235 19.39938 -0.000918 0.001546 -0.000750 0.93580 1.34898 17.18990 -0.004698 0.003538 -0.003542 5.77660 8.24392 13.35704 0.003588 -0.007102 0.005113 4.54103 6.29928 17.18990 -0.004698 0.003538 -0.003542 2.17137 3.29362 13.35704 0.003588 -0.007102 0.005113 1.84554 0.09547 16.99310 -0.000359 0.000816 0.002541 4.75975 9.42860 13.88125 0.008149 -0.010410 0.005143 5.45077 5.04576 16.99310 -0.000359 0.000816 0.002541 1.15452 4.47830 13.88125 0.008149 -0.010410 0.005143 1.11517 4.60195 16.26053 0.022269 0.012850 0.012300 5.76149 5.11359 13.94034 0.010184 0.005708 -0.001023 4.72040 9.55225 16.26053 0.022269 0.012850 0.012300 2.15626 0.16330 13.94034 0.010184 0.005708 -0.001023 1.46372 6.07202 16.54413 -0.001618 0.011884 0.001985 5.00693 3.82203 13.26226 0.003640 0.008636 0.005152 5.06895 1.12173 16.54413 -0.001618 0.011884 0.001985 1.40169 8.77233 13.26226 0.003640 0.008636 0.005152 1.41024 7.89151 15.50812 -0.004219 -0.001003 0.006938 6.11630 1.98689 13.79580 0.017080 -0.006907 0.018152 5.01548 2.94121 15.50812 -0.004219 -0.001003 0.006938 2.51106 6.93718 13.79580 0.017080 -0.006907 0.018152 0.16933 7.02602 15.18453 0.012368 0.015440 0.019038 0.34751 2.35562 14.41444 -0.006660 -0.006091 0.006224 3.77457 2.07572 15.18453 0.012368 0.015440 0.019038 3.95275 7.30591 14.41444 -0.006660 -0.006091 0.006224 1.11811 1.18968 19.85845 -0.003908 0.002224 -0.007592 1.21542 6.94970 21.65473 -0.001367 0.004993 0.006548 4.72334 6.13997 19.85845 -0.003908 0.002224 -0.007592 4.82066 1.99940 21.65473 -0.001367 0.004993 0.006548 2.09363 0.06699 20.45821 -0.014089 0.007694 0.003735 2.09462 8.20114 21.55614 -0.011889 -0.002980 0.012257 5.69887 5.01729 20.45821 -0.014089 0.007694 0.003735 5.69986 3.25085 21.55614 -0.011889 -0.002980 0.012257 0.96019 4.96214 20.54788 -0.014804 -0.004575 -0.004034 0.99797 3.22129 21.56097 0.017025 -0.006223 0.014759 4.56543 0.01184 20.54788 -0.014804 -0.004575 -0.004034 4.60321 8.17158 21.56097 0.017025 -0.006223 0.014759 1.93858 6.10279 19.95609 -0.009727 -0.015397 0.006581 1.85239 1.97154 21.70326 -0.002929 0.005463 0.002253 5.54382 1.15250 19.95609 -0.009727 -0.015397 0.006581 5.45763 6.92184 21.70326 -0.002929 0.005463 0.002253 2.75664 5.79572 23.37826 0.008231 -0.003422 -0.010225 2.49432 3.18160 18.89167 -0.004862 0.001125 -0.001355 6.36188 0.84542 23.37826 0.008231 -0.003422 -0.010225 6.09956 8.13189 18.89167 -0.004862 0.001125 -0.001355 -0.15682 9.43885 23.88434 -0.015384 -0.005384 0.012754 0.49671 7.98794 18.91104 -0.006354 0.004471 0.002578 3.44841 4.48856 23.88434 -0.015384 -0.005384 0.012754 4.10195 3.03765 18.91104 -0.006354 0.004471 0.002578 ----------------------------------------------------------------------------------- total drift: -0.002955 -0.001097 -0.001375 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7866099916 eV energy without entropy= -504.7866099916 energy(sigma->0) = -504.78660999 d Force = 0.1289768E-03[ 0.125E-03, 0.133E-03] d Energy = 0.1318976E-03-0.292E-05 d Force =-0.1417382E+01[-0.142E+01,-0.142E+01] d Ewald =-0.1417382E+01-0.182E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000132 1 .order -0.000129 -0.000133 -0.000125 (g-gl).g = 0.217E-02 g.g = 0.190E-02 gl.gl = 0.106E-02 g(Force) = 0.190E-02 g(Stress)= 0.000E+00 ortho =-0.120E-03 gamma = 2.04721 trial = 0.08062 opt step = 0.32246 (harmonic = 1.33530) maximal distance =0.00152516 next E = -504.787580 (d E = -0.00110) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6706051E-04 (-0.1087991E-01) number of electron 320.0000027 magnetization augmentation part 24.2904816 magnetization free energy = -0.499470257595E+03 energy without entropy= -0.499470257595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2013127E-03 (-0.2323566E-03) number of electron 320.0000027 magnetization augmentation part 24.2909090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 0.9944 free energy = -0.499470458908E+03 energy without entropy= -0.499470458908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1320670E-04 (-0.5819788E-05) number of electron 320.0000027 magnetization augmentation part 24.2907407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 1.0196 1.6998 free energy = -0.499470445701E+03 energy without entropy= -0.499470445701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1128174E-05 (-0.3935429E-05) number of electron 320.0000027 magnetization augmentation part 24.2907407 magnetization free energy = -0.499470444573E+03 energy without entropy= -0.499470444573E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6509 2 -41.6509 3 -44.5954 4 -44.5954 5-100.0575 6 -96.0697 7-100.0575 8 -96.0697 9 -79.8230 10 -75.7314 11 -79.8230 12 -75.7314 13 -80.1589 14 -75.3436 15 -80.1589 16 -75.3436 17 -79.3905 18 -76.2008 19 -79.3905 20 -76.2008 21 -79.7424 22 -75.9723 23 -79.7424 24 -75.9723 25 -78.5495 26 -77.1109 27 -78.5495 28 -77.1109 29 -78.3982 30 -76.6902 31 -78.3982 32 -76.6902 33 -77.5504 34 -77.3002 35 -77.5504 36 -77.3002 37 -80.7383 38 -80.7082 39 -80.7383 40 -80.7082 41 -80.6907 42 -80.5497 43 -80.6907 44 -80.5497 45 -81.6301 46 -79.8756 47 -81.6301 48 -79.8756 49 -42.4819 50 -39.3771 51 -42.4819 52 -39.3771 53 -42.3256 54 -40.5814 55 -42.3256 56 -40.5814 57 -42.2673 58 -39.8589 59 -42.2673 60 -39.8589 61 -41.8445 62 -39.8035 63 -41.8445 64 -39.8035 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----------------------------------------------------------------------------------------------- 0.133E+01 0.281E+02 0.158E+03 -.888E-12 -.455E-12 0.230E-11 -.137E+01 -.281E+02 -.158E+03 0.229E-01 0.110E-02 -.122E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98807 9.77148 15.14220 0.009634 -0.000573 0.008739 3.38283 4.82119 15.14220 0.009634 -0.000573 0.008739 6.95079 9.14265 21.22777 -0.005687 -0.001502 -0.004093 3.34556 4.19235 21.22777 -0.005687 -0.001502 -0.004093 3.24959 8.20082 19.01025 0.004425 -0.010322 0.006385 3.82188 1.50062 12.63085 -0.039364 -0.001484 0.005351 6.85482 3.25053 19.01025 0.004425 -0.010322 0.006385 0.21665 6.45092 12.63085 -0.039364 -0.001484 0.005351 0.89198 2.46758 18.78776 -0.002633 0.006347 -0.002017 6.32583 7.37909 12.29277 0.034350 -0.024308 0.006428 4.49721 7.41788 18.78776 -0.002633 0.006347 -0.002017 2.72060 2.42880 12.29277 0.034350 -0.024308 0.006428 3.32871 8.74231 20.48475 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9.52383 13.91957 -0.009508 -0.007316 -0.010388 0.52427 7.70403 15.89703 0.007298 -0.015720 -0.029181 6.72730 1.87556 14.63013 -0.000057 0.014303 -0.017919 4.12951 2.75374 15.89703 0.007298 -0.015720 -0.029181 3.12206 6.82585 14.63013 -0.000057 0.014303 -0.017919 1.27157 0.59536 20.65570 0.018759 -0.021736 0.009883 1.25320 7.88386 21.99388 0.016801 -0.002019 -0.016383 4.87681 5.54566 20.65570 0.018759 -0.021736 0.009883 4.85844 2.93356 21.99388 0.016801 -0.002019 -0.016383 1.76917 5.50579 20.76765 0.023055 0.022823 -0.011461 1.84488 2.92160 21.98754 -0.035449 -0.008699 -0.026300 5.37441 0.55549 20.76765 0.023055 0.022823 -0.011461 5.45011 7.87189 21.98754 -0.035449 -0.008699 -0.026300 3.42955 5.13074 23.15362 -0.013425 0.020559 -0.007869 3.31516 3.38219 19.39916 -0.006789 0.002540 0.000686 7.03479 0.18045 23.15362 -0.013425 0.020559 -0.007869 6.92039 8.33249 19.39916 -0.006789 0.002540 0.000686 0.93560 1.34945 17.18969 -0.003364 0.001813 -0.003466 5.77716 8.24340 13.35711 0.002275 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0.011796 0.015837 0.020237 0.34776 2.35545 14.41496 -0.012061 -0.008909 0.008129 3.77512 2.07598 15.18475 0.011796 0.015837 0.020237 3.95300 7.30575 14.41496 -0.012061 -0.008909 0.008129 1.11781 1.18900 19.85817 -0.005176 0.005247 -0.008390 1.21523 6.94952 21.65413 -0.001054 0.007857 0.007140 4.72304 6.13930 19.85817 -0.005176 0.005247 -0.008390 4.82046 1.99923 21.65413 -0.001054 0.007857 0.007140 2.09321 0.06671 20.45850 -0.014772 0.007953 0.004401 2.09474 8.20123 21.55695 -0.022706 -0.007471 0.014671 5.69844 5.01700 20.45850 -0.014772 0.007953 0.004401 5.69997 3.25093 21.55695 -0.022706 -0.007471 0.014671 0.96008 4.96222 20.54753 -0.020017 -0.006914 -0.004929 0.99751 3.22151 21.56102 0.024635 -0.009795 0.017587 4.56531 0.01193 20.54753 -0.020017 -0.006914 -0.004929 4.60275 8.17180 21.56102 0.024635 -0.009795 0.017587 1.93813 6.10266 19.95587 -0.007014 -0.007400 -0.004130 1.85190 1.97137 21.70377 -0.002867 0.016072 0.003664 5.54337 1.15236 19.95587 -0.007014 -0.007400 -0.004130 5.45714 6.92167 21.70377 -0.002867 0.016072 0.003664 2.75623 5.79686 23.37729 0.006360 -0.000861 -0.010284 2.49401 3.18179 18.89127 -0.002639 0.000934 -0.000112 6.36147 0.84657 23.37729 0.006360 -0.000861 -0.010284 6.09925 8.13208 18.89127 -0.002639 0.000934 -0.000112 -0.15879 9.43964 23.88423 -0.014680 -0.003189 0.009282 0.49638 7.98843 18.91081 -0.002952 0.002306 0.000531 3.44645 4.48935 23.88423 -0.014680 -0.003189 0.009282 4.10161 3.03813 18.91081 -0.002952 0.002306 0.000531 ----------------------------------------------------------------------------------- total drift: -0.011998 0.000708 -0.004760 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7869220340 eV energy without entropy= -504.7869220340 energy(sigma->0) = -504.78692203 d Force = 0.2907819E-03[ 0.207E-03, 0.375E-03] d Energy = 0.3120424E-03-0.213E-04 d Force =-0.4251516E+01[-0.425E+01,-0.425E+01] d Ewald =-0.4251515E+01-0.738E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9075074E-03 (-0.4378879E-01) number of electron 320.0000027 magnetization augmentation part 24.2889917 magnetization free energy = -0.499469538194E+03 energy without entropy= -0.499469538194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8376861E-03 (-0.9546115E-03) number of electron 320.0000027 magnetization augmentation part 24.2899013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.499470375880E+03 energy without entropy= -0.499470375880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5861740E-04 (-0.2440413E-04) number of electron 320.0000027 magnetization augmentation part 24.2895313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 1.0087 1.6996 free energy = -0.499470317263E+03 energy without entropy= -0.499470317263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5885340E-05 (-0.1600102E-04) number of electron 320.0000027 magnetization augmentation part 24.2893036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 2.0789 1.0153 1.0153 free energy = -0.499470311377E+03 energy without entropy= -0.499470311377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4259055E-06 (-0.3518203E-05) number of electron 320.0000027 magnetization augmentation part 24.2893036 magnetization free energy = -0.499470310951E+03 energy without entropy= -0.499470310951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5971 4 -44.5971 5-100.0562 6 -96.0707 7-100.0562 8 -96.0707 9 -79.8196 10 -75.7313 11 -79.8196 12 -75.7313 13 -80.1592 14 -75.3426 15 -80.1592 16 -75.3426 17 -79.3916 18 -76.1973 19 -79.3916 20 -76.1973 21 -79.7382 22 -75.9787 23 -79.7382 24 -75.9787 25 -78.5458 26 -77.1090 27 -78.5458 28 -77.1090 29 -78.4002 30 -76.6858 31 -78.4002 32 -76.6858 33 -77.5471 34 -77.2999 35 -77.5471 36 -77.2999 37 -80.7398 38 -80.7059 39 -80.7398 40 -80.7059 41 -80.6967 42 -80.5513 43 -80.6967 44 -80.5513 45 -81.6317 46 -79.8767 47 -81.6317 48 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212.73865 212.73865 Ewald 78838.83794 79273.62034-85775.27335 -389.26105 378.24174 329.89032 Hartree 83630.04993 83978.35932-78014.39280 -204.48521 184.42604 190.55670 E(xc) -1470.76331 -1470.02184 -1473.69373 -0.86279 1.02601 0.89503 Local ************************159425.67736 560.15176 -524.28640 -492.63481 n-local -842.84884 -835.21697 -857.16430 -2.98350 0.63725 1.16717 augment 207.45133 208.56341 219.87012 2.15620 -2.49017 -1.71191 Kinetic 6073.14791 6075.67266 6264.60056 35.64546 -37.18943 -29.26370 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71679 -6.46725 -5.82825 0.08912 -0.12947 -0.00594 ------------------------------------------------------------------------------------- Total 3.08250 0.91469 -3.46573 0.45000 0.23556 -1.10714 in kB 2.66082 0.78956 -2.99163 0.38844 0.20333 -0.95569 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 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-.629E+01 0.394E+02 -.249E+02 0.238E+01 -.632E+01 0.270E+01 0.387E+01 -.305E-04 0.584E-04 0.493E-03 ----------------------------------------------------------------------------------------------- 0.137E+01 0.276E+02 0.158E+03 -.213E-12 -.156E-12 0.216E-11 -.134E+01 -.276E+02 -.158E+03 -.188E-01 0.646E-02 0.628E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98888 9.77123 15.14245 0.013043 -0.004458 0.006780 3.38365 4.82094 15.14245 0.013043 -0.004458 0.006780 6.94951 9.14280 21.22758 0.001018 -0.004510 -0.005134 3.34427 4.19250 21.22758 0.001018 -0.004510 -0.005134 3.24890 8.20114 19.00985 -0.000329 -0.006685 -0.003801 3.82344 1.50080 12.63122 -0.050400 -0.031882 0.006937 6.85414 3.25085 19.00985 -0.000329 -0.006685 -0.003801 0.21821 6.45110 12.63122 -0.050400 -0.031882 0.006937 0.89017 2.46647 18.78756 0.015732 0.016523 -0.005969 6.32703 7.37892 12.29283 0.046247 -0.027575 0.008086 4.49540 7.41676 18.78756 0.015732 0.016523 -0.005969 2.72180 2.42862 12.29283 0.046247 -0.027575 0.008086 3.32806 8.74162 20.48497 0.003051 0.009438 -0.012391 3.91440 0.33070 11.79128 0.009487 0.035127 0.028244 6.93330 3.79132 20.48497 0.003051 0.009438 -0.012391 0.30916 5.28099 11.79128 0.009487 0.035127 0.028244 3.11440 9.35289 18.14643 0.002612 -0.027790 0.029211 3.57167 0.99856 14.10679 0.015830 0.017852 -0.029919 6.71964 4.40259 18.14643 0.002612 -0.027790 0.029211 -0.03356 5.94886 14.10679 0.015830 0.017852 -0.029919 2.08977 7.27904 18.94693 -0.019555 0.012197 0.000314 5.12153 2.27212 12.70302 0.009895 0.003455 -0.007427 5.69501 2.32874 18.94693 -0.019555 0.012197 0.000314 1.51629 7.22242 12.70302 0.009895 0.003455 -0.007427 1.10990 0.59932 16.59481 -0.010951 0.009327 -0.008928 5.44594 8.78203 14.19111 0.015834 -0.018041 -0.007098 4.71513 5.54961 16.59481 -0.010951 0.009327 -0.008928 1.84071 3.83173 14.19111 0.015834 -0.018041 -0.007098 1.83565 5.15592 16.61741 -0.005380 -0.027543 -0.007376 4.91803 4.57398 13.91886 -0.010490 -0.006924 -0.012818 5.44089 0.20562 16.61741 -0.005380 -0.027543 -0.007376 1.31280 9.52428 13.91886 -0.010490 -0.006924 -0.012818 0.52525 7.70498 15.89724 0.017493 -0.017446 -0.035948 6.72724 1.87560 14.63131 0.012847 0.020587 -0.020172 4.13048 2.75469 15.89724 0.017493 -0.017446 -0.035948 3.12200 6.82589 14.63131 0.012847 0.020587 -0.020172 1.27065 0.59502 20.65573 0.022896 -0.026590 0.012884 1.25223 7.88327 21.99383 0.032842 0.003903 -0.023190 4.87589 5.54531 20.65573 0.022896 -0.026590 0.012884 4.85746 2.93297 21.99383 0.032842 0.003903 -0.023190 1.76829 5.50645 20.76673 0.026033 0.007678 0.011398 1.84448 2.92204 21.98774 -0.053553 -0.023337 -0.037646 5.37353 0.55615 20.76673 0.026033 0.007678 0.011398 5.44972 7.87233 21.98774 -0.053553 -0.023337 -0.037646 3.42804 5.13205 23.15287 -0.012069 0.011313 -0.000455 3.31445 3.38247 19.39872 -0.020318 0.005277 0.002446 7.03328 0.18176 23.15287 -0.012069 0.011313 -0.000455 6.91968 8.33277 19.39872 -0.020318 0.005277 0.002446 0.93520 1.35037 17.18927 -0.000972 -0.001338 -0.003446 5.77828 8.24235 13.35725 -0.000104 -0.000679 0.010455 4.54043 6.30066 17.18927 -0.000972 -0.001338 -0.003446 2.17304 3.29206 13.35725 -0.000104 -0.000679 0.010455 1.84499 0.09603 16.99444 0.010538 -0.003404 0.009902 4.76153 9.42717 13.88119 -0.008987 0.004613 -0.004368 5.45022 5.04632 16.99444 0.010538 -0.003404 0.009902 1.15630 4.47688 13.88119 -0.008987 0.004613 -0.004368 1.11644 4.60044 16.26053 0.014717 0.005831 0.007290 5.76258 5.11372 13.94006 0.009616 0.005563 -0.000952 4.72167 9.55073 16.26053 0.014717 0.005831 0.007290 2.15735 0.16343 13.94006 0.009616 0.005563 -0.000952 1.46565 6.06980 16.54510 -0.000754 0.011458 0.003209 5.00820 3.82203 13.26185 0.003722 0.015258 0.010201 5.07089 1.11951 16.54510 -0.000754 0.011458 0.003209 1.40296 8.77232 13.26185 0.003722 0.015258 0.010201 1.41305 7.89011 15.50915 -0.018861 -0.000442 0.014795 6.11715 1.98682 13.79668 0.016133 -0.007365 0.021648 5.01828 2.93982 15.50915 -0.018861 -0.000442 0.014795 2.51192 6.93712 13.79668 0.016133 -0.007365 0.021648 0.17098 7.02678 15.18519 0.010137 0.016339 0.021967 0.34827 2.35511 14.41600 -0.023194 -0.014470 0.012109 3.77621 2.07648 15.18519 0.010137 0.016339 0.021967 3.95351 7.30541 14.41600 -0.023194 -0.014470 0.012109 1.11720 1.18765 19.85759 -0.008386 0.011400 -0.010123 1.21483 6.94917 21.65292 -0.000999 0.013671 0.008120 4.72243 6.13794 19.85759 -0.008386 0.011400 -0.010123 4.82006 1.99888 21.65292 -0.000999 0.013671 0.008120 2.09236 0.06615 20.45908 -0.016670 0.008362 0.005677 2.09497 8.20140 21.55858 -0.044430 -0.016257 0.018940 5.69760 5.01644 20.45908 -0.016670 0.008362 0.005677 5.70021 3.25111 21.55858 -0.044430 -0.016257 0.018940 0.95985 4.96239 20.54682 -0.030773 -0.011401 -0.006917 0.99660 3.22195 21.56110 0.039350 -0.016770 0.023011 4.56508 0.01210 20.54682 -0.030773 -0.011401 -0.006917 4.60184 8.17225 21.56110 0.039350 -0.016770 0.023011 1.93724 6.10239 19.95544 -0.002092 0.008608 -0.025632 1.85092 1.97103 21.70479 -0.003179 0.037203 0.006237 5.54247 1.15209 19.95544 -0.002092 0.008608 -0.025632 5.45615 6.92133 21.70479 -0.003179 0.037203 0.006237 2.75541 5.79915 23.37536 0.002426 0.004065 -0.010789 2.49340 3.18217 18.89045 0.001347 0.000637 0.002147 6.36065 0.84885 23.37536 0.002426 0.004065 -0.010789 6.09863 8.13247 18.89045 0.001347 0.000637 0.002147 -0.16272 9.44123 23.88400 -0.013891 0.001228 0.002451 0.49572 7.98940 18.91034 0.003492 -0.002003 -0.003962 3.44251 4.49093 23.88400 -0.013891 0.001228 0.002451 4.10095 3.03910 18.91034 0.003492 -0.002003 -0.003962 ----------------------------------------------------------------------------------- total drift: 0.009670 -0.002210 0.002748 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7871687885 eV energy without entropy= -504.7871687885 energy(sigma->0) = -504.78716879 d Force = 0.2096083E-03[ 0.586E-05, 0.413E-03] d Energy = 0.2467545E-03-0.371E-04 d Force =-0.8500202E+01[-0.850E+01,-0.850E+01] d Ewald =-0.8500201E+01-0.132E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2195016E-03 (-0.4691477E-02) number of electron 320.0000027 magnetization augmentation part 24.2904960 magnetization free energy = -0.499470530879E+03 energy without entropy= -0.499470530879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9460222E-04 (-0.1034769E-03) number of electron 320.0000027 magnetization augmentation part 24.2902062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.499470625481E+03 energy without entropy= -0.499470625481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7546023E-05 (-0.2126823E-05) number of electron 320.0000027 magnetization augmentation part 24.2902062 magnetization free energy = -0.499470617935E+03 energy without entropy= -0.499470617935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.5981 4 -44.5981 5-100.0560 6 -96.0694 7-100.0560 8 -96.0694 9 -79.8196 10 -75.7328 11 -79.8196 12 -75.7328 13 -80.1581 14 -75.3425 15 -80.1581 16 -75.3425 17 -79.3921 18 -76.1965 19 -79.3921 20 -76.1965 21 -79.7379 22 -75.9740 23 -79.7379 24 -75.9740 25 -78.5457 26 -77.1085 27 -78.5457 28 -77.1085 29 -78.4013 30 -76.6849 31 -78.4013 32 -76.6849 33 -77.5481 34 -77.3005 35 -77.5481 36 -77.3005 37 -80.7399 38 -80.7066 39 -80.7399 40 -80.7066 41 -80.6975 42 -80.5532 43 -80.6975 44 -80.5532 45 -81.6325 46 -79.8773 47 -81.6325 48 -79.8773 49 -42.4786 50 -39.3739 51 -42.4786 52 -39.3739 53 -42.3234 54 -40.5831 55 -42.3234 56 -40.5831 57 -42.2728 58 -39.8537 59 -42.2728 60 -39.8537 61 -41.8455 62 -39.8006 63 -41.8455 64 -39.8006 65 -41.3821 66 -39.7437 67 -41.3821 68 -39.7437 69 -40.0107 70 -41.0239 71 -40.0107 72 -41.0239 73 -43.7436 74 -44.1529 75 -43.7436 76 -44.1529 77 -44.0993 78 -44.0800 79 -44.0993 80 -44.0800 81 -44.0325 82 -44.0674 83 -44.0325 84 -44.0674 85 -43.4514 86 -44.0238 87 -43.4514 88 -44.0238 89 -45.4791 90 -43.2657 91 -45.4791 92 -43.2657 93 -45.4567 94 -43.2185 95 -45.4567 96 -43.2185 E-fermi : -1.7402 XC(G=0): -4.2274 alpha+bet : -3.1374 Fermi energy: -1.7402219295 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5009 2.00000 2 -28.4828 2.00000 3 -26.3345 2.00000 4 -26.3252 2.00000 5 -25.7008 2.00000 6 -25.6035 2.00000 7 -25.5072 2.00000 8 -25.4226 2.00000 9 -25.3972 2.00000 10 -25.1686 2.00000 11 -25.0499 2.00000 12 -25.0004 2.00000 13 -24.5979 2.00000 14 -24.5911 2.00000 15 -24.4710 2.00000 16 -24.4487 2.00000 17 -24.3628 2.00000 18 -24.3465 2.00000 19 -24.3029 2.00000 20 -24.2869 2.00000 21 -24.1196 2.00000 22 -24.0185 2.00000 23 -23.3062 2.00000 24 -23.2817 2.00000 25 -23.1324 2.00000 26 -23.1307 2.00000 27 -22.1682 2.00000 28 -22.1675 2.00000 29 -21.8452 2.00000 30 -21.8365 2.00000 31 -21.6488 2.00000 32 -21.5654 2.00000 33 -21.3407 2.00000 34 -21.2254 2.00000 35 -20.4100 2.00000 36 -20.3457 2.00000 37 -20.3252 2.00000 38 -20.2947 2.00000 39 -20.1303 2.00000 40 -20.0545 2.00000 41 -14.8168 2.00000 42 -14.4225 2.00000 43 -14.1891 2.00000 44 -14.1661 2.00000 45 -13.8423 2.00000 46 -13.7136 2.00000 47 -13.4523 2.00000 48 -13.1129 2.00000 49 -12.9337 2.00000 50 -12.8172 2.00000 51 -12.8085 2.00000 52 -12.7982 2.00000 53 -12.5796 2.00000 54 -12.5466 2.00000 55 -12.0378 2.00000 56 -11.8311 2.00000 57 -11.7540 2.00000 58 -11.6231 2.00000 59 -11.5668 2.00000 60 -11.3144 2.00000 61 -11.2870 2.00000 62 -11.2050 2.00000 63 -11.0328 2.00000 64 -10.8361 2.00000 65 -10.8209 2.00000 66 -10.7258 2.00000 67 -10.6960 2.00000 68 -10.6787 2.00000 69 -10.5733 2.00000 70 -10.4619 2.00000 71 -10.3804 2.00000 72 -10.2204 2.00000 73 -10.1515 2.00000 74 -10.0680 2.00000 75 -10.0193 2.00000 76 -10.0048 2.00000 77 -9.9853 2.00000 78 -9.7868 2.00000 79 -9.7643 2.00000 80 -9.7345 2.00000 81 -9.7282 2.00000 82 -9.6341 2.00000 83 -9.5929 2.00000 84 -9.5144 2.00000 85 -9.1841 2.00000 86 -8.8732 2.00000 87 -8.7444 2.00000 88 -8.6784 2.00000 89 -8.4858 2.00000 90 -8.4760 2.00000 91 -8.4706 2.00000 92 -8.3418 2.00000 93 -8.3359 2.00000 94 -8.2943 2.00000 95 -8.2010 2.00000 96 -8.1722 2.00000 97 -8.0994 2.00000 98 -8.0766 2.00000 99 -7.9506 2.00000 100 -7.9450 2.00000 101 -7.8860 2.00000 102 -7.8849 2.00000 103 -7.8773 2.00000 104 -7.8642 2.00000 105 -7.8072 2.00000 106 -7.8008 2.00000 107 -7.7320 2.00000 108 -7.7163 2.00000 109 -7.6999 2.00000 110 -7.5079 2.00000 111 -7.4970 2.00000 112 -7.4747 2.00000 113 -7.4387 2.00000 114 -7.3194 2.00000 115 -7.1644 2.00000 116 -6.9480 2.00000 117 -6.8215 2.00000 118 -6.7993 2.00000 119 -6.7945 2.00000 120 -6.7374 2.00000 121 -6.6987 2.00000 122 -6.6609 2.00000 123 -6.5057 2.00000 124 -6.5017 2.00000 125 -6.3404 2.00000 126 -6.3277 2.00000 127 -6.2176 2.00000 128 -6.2096 2.00000 129 -6.1615 2.00000 130 -6.0773 2.00000 131 -6.0180 2.00000 132 -5.9565 2.00000 133 -5.3782 2.00000 134 -5.3142 2.00000 135 -5.3026 2.00000 136 -5.2035 2.00000 137 -5.0325 2.00000 138 -4.9704 2.00000 139 -4.8630 2.00000 140 -4.7839 2.00000 141 -4.5125 2.00000 142 -4.5012 2.00000 143 -4.4511 2.00000 144 -4.3035 2.00000 145 -4.2925 2.00000 146 -4.1727 2.00000 147 -3.9579 2.00000 148 -3.9328 2.00000 149 -3.8443 2.00000 150 -3.8344 2.00000 151 -3.7361 2.00000 152 -3.7127 2.00000 153 -3.6035 2.00000 154 -3.4526 2.00000 155 -2.4943 2.00000 156 -2.4300 2.00000 157 -2.2835 2.00000 158 -2.1802 2.00000 159 -1.9873 2.00000 160 -1.9638 2.00000 161 -1.4819 0.00000 162 -0.2588 0.00000 163 0.0216 0.00000 164 0.3893 0.00000 165 1.0480 0.00000 166 1.2728 0.00000 167 1.5463 0.00000 168 1.8591 0.00000 169 1.9818 0.00000 170 2.0057 0.00000 171 2.0063 0.00000 172 2.2732 0.00000 173 2.4820 0.00000 174 2.5169 0.00000 175 2.7108 0.00000 176 2.7861 0.00000 177 2.8869 0.00000 178 2.9651 0.00000 179 3.0012 0.00000 180 3.0232 0.00000 181 3.0434 0.00000 182 3.1955 0.00000 183 3.2311 0.00000 184 3.3083 0.00000 185 3.4253 0.00000 186 3.4993 0.00000 187 3.5668 0.00000 188 3.7608 0.00000 189 3.7725 0.00000 190 3.8182 0.00000 191 3.8213 0.00000 192 3.9593 0.00000 193 4.1388 0.00000 194 4.1507 0.00000 195 4.1579 0.00000 196 4.2405 0.00000 197 4.2975 0.00000 198 4.4806 0.00000 199 4.5321 0.00000 200 4.6204 0.00000 201 4.7421 0.00000 202 4.9974 0.00000 203 5.0025 0.00000 204 5.0649 0.00000 205 5.1742 0.00000 206 5.2561 0.00000 207 5.2827 0.00000 208 5.3187 0.00000 209 5.3277 0.00000 210 5.3703 0.00000 211 5.4836 0.00000 212 5.5195 0.00000 213 5.5593 0.00000 214 5.5810 0.00000 215 5.6428 0.00000 216 5.6511 0.00000 217 5.7679 0.00000 218 5.7961 0.00000 219 5.8028 0.00000 220 5.8825 0.00000 221 5.8903 0.00000 222 5.9723 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329.88050 Hartree 83633.46137 83981.95980-78017.67775 -204.63354 184.39013 190.52386 E(xc) -1470.77763 -1470.03591 -1473.70760 -0.86366 1.02568 0.89550 Local ************************159432.22299 560.74635 -524.21760 -492.57437 n-local -842.90194 -835.23978 -857.19199 -3.00183 0.63143 1.16698 augment 207.45689 208.56884 219.87722 2.15549 -2.49031 -1.71309 Kinetic 6073.26125 6075.72905 6264.69192 35.67911 -37.17778 -29.28399 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71763 -6.46843 -5.82927 0.08942 -0.12917 -0.00607 ------------------------------------------------------------------------------------- Total 3.17367 0.97551 -3.40900 0.43115 0.26169 -1.11068 in kB 2.73952 0.84206 -2.94265 0.37217 0.22589 -0.95874 external pressure = 0.21 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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0.158E-03 0.827E-03 ----------------------------------------------------------------------------------------------- 0.136E+01 0.276E+02 0.158E+03 0.554E-12 0.675E-13 -.355E-11 -.128E+01 -.276E+02 -.158E+03 -.720E-01 -.255E-02 0.140E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.98919 9.77114 15.14256 0.013224 -0.005056 0.005166 3.38396 4.82084 15.14256 0.013224 -0.005056 0.005166 6.94912 9.14282 21.22750 0.002981 -0.004809 -0.005093 3.34389 4.19253 21.22750 0.002981 -0.004809 -0.005093 3.24869 8.20121 19.00971 -0.000114 -0.008287 0.000900 3.82366 1.50070 12.63137 -0.029198 -0.025444 0.013256 6.85393 3.25091 19.00971 -0.000114 -0.008287 0.000900 0.21842 6.45099 12.63137 -0.029198 -0.025444 0.013256 0.88970 2.46621 18.78747 0.020644 0.017045 -0.006659 6.32763 7.37873 12.29289 0.034584 -0.019598 0.003912 4.49493 7.41651 18.78747 0.020644 0.017045 -0.006659 2.72240 2.42843 12.29289 0.034584 -0.019598 0.003912 3.32788 8.74145 20.48498 0.004570 0.011342 -0.015531 3.91498 0.33077 11.79151 0.008451 0.027093 0.023163 6.93312 3.79116 20.48498 0.004570 0.011342 -0.015531 0.30975 5.28107 11.79151 0.008451 0.027093 0.023163 3.11433 9.35299 18.14632 0.003384 -0.027630 0.030019 3.57205 0.99865 14.10690 0.013511 0.015402 -0.028797 6.71957 4.40269 18.14632 0.003384 -0.027630 0.030019 -0.03318 5.94895 14.10690 0.013511 0.015402 -0.028797 2.08961 7.27916 18.94671 -0.023902 0.012280 -0.000454 5.12205 2.27216 12.70321 -0.000625 -0.001974 -0.007612 5.69484 2.32886 18.94671 -0.023902 0.012280 -0.000454 1.51681 7.22245 12.70321 -0.000625 -0.001974 -0.007612 1.11003 0.59958 16.59478 -0.008060 0.006350 -0.008807 5.44625 8.78173 14.19110 0.015730 -0.017203 -0.006229 4.71526 5.54988 16.59478 -0.008060 0.006350 -0.008807 1.84102 3.83143 14.19110 0.015730 -0.017203 -0.006229 1.83594 5.15530 16.61742 -0.000857 -0.014936 -0.003914 4.91814 4.57408 13.91858 -0.006976 0.001364 -0.008489 5.44117 0.20500 16.61742 -0.000857 -0.014936 -0.003914 1.31290 9.52438 13.91858 -0.006976 0.001364 -0.008489 0.52564 7.70518 15.89712 0.013984 -0.015103 -0.027767 6.72729 1.87571 14.63157 0.011582 0.015312 -0.013539 4.13087 2.75489 15.89712 0.013984 -0.015103 -0.027767 3.12205 6.82601 14.63157 0.011582 0.015312 -0.013539 1.27049 0.59478 20.65580 0.014562 -0.018121 0.008827 1.25210 7.88311 21.99369 0.022382 0.003652 -0.016197 4.87573 5.54507 20.65580 0.014562 -0.018121 0.008827 4.85733 2.93281 21.99369 0.022382 0.003652 -0.016197 1.76816 5.50669 20.76651 0.018002 -0.000337 0.012218 1.84409 2.92205 21.98761 -0.040638 -0.019443 -0.028235 5.37339 0.55639 20.76651 0.018002 -0.000337 0.012218 5.44932 7.87234 21.98761 -0.040638 -0.019443 -0.028235 3.42752 5.13251 23.15263 -0.009477 0.005818 0.001379 3.31413 3.38259 19.39860 -0.017176 0.004748 0.002214 7.03276 0.18221 23.15263 -0.009477 0.005818 0.001379 6.91936 8.33288 19.39860 -0.017176 0.004748 0.002214 0.93507 1.35064 17.18913 -0.000634 -0.000934 -0.002412 5.77862 8.24204 13.35735 -0.000417 0.000035 0.010102 4.54031 6.30093 17.18913 -0.000634 -0.000934 -0.002412 2.17338 3.29174 13.35735 -0.000417 0.000035 0.010102 1.84493 0.09613 16.99476 0.007740 -0.000880 0.008497 4.76185 9.42691 13.88115 -0.007912 0.003688 -0.004469 5.45017 5.04642 16.99476 0.007740 -0.000880 0.008497 1.15661 4.47661 13.88115 -0.007912 0.003688 -0.004469 1.11677 4.60016 16.26056 0.006830 -0.000572 0.003144 5.76285 5.11378 13.94000 0.005833 0.003073 -0.000772 4.72201 9.55045 16.26056 0.006830 -0.000572 0.003144 2.15762 0.16348 13.94000 0.005833 0.003073 -0.000772 1.46604 6.06941 16.54531 0.002116 0.004616 0.003942 5.00847 3.82210 13.26182 0.004070 0.010406 0.006726 5.07127 1.11911 16.54531 0.002116 0.004616 0.003942 1.40324 8.77240 13.26182 0.004070 0.010406 0.006726 1.41352 7.88983 15.50944 -0.012796 0.001029 0.011542 6.11741 1.98677 13.79697 0.012379 -0.006242 0.016849 5.01875 2.93953 15.50944 -0.012796 0.001029 0.011542 2.51218 6.93707 13.79697 0.012379 -0.006242 0.016849 0.17136 7.02701 15.18543 0.008450 0.013364 0.018126 0.34831 2.35494 14.41638 -0.017351 -0.010734 0.010316 3.77660 2.07672 15.18543 0.008450 0.013364 0.018126 3.95354 7.30523 14.41638 -0.017351 -0.010734 0.010316 1.11697 1.18730 19.85737 -0.007454 0.008711 -0.004296 1.21470 6.94913 21.65260 -0.000159 0.012013 0.007013 4.72220 6.13759 19.85737 -0.007454 0.008711 -0.004296 4.81994 1.99884 21.65260 -0.000159 0.012013 0.007013 2.09202 0.06602 20.45929 -0.009280 0.003610 0.004036 2.09482 8.20137 21.55918 -0.036742 -0.013869 0.013390 5.69725 5.01631 20.45929 -0.009280 0.003610 0.004036 5.70005 3.25107 21.55918 -0.036742 -0.013869 0.013390 0.95962 4.96239 20.54657 -0.025528 -0.008052 -0.004728 0.99653 3.22200 21.56125 0.027121 -0.013725 0.016284 4.56485 0.01209 20.54657 -0.025528 -0.008052 -0.004728 4.60176 8.17229 21.56125 0.027121 -0.013725 0.016284 1.93695 6.10235 19.95517 -0.000471 0.011575 -0.028591 1.85060 1.97112 21.70513 -0.003533 0.030412 0.003226 5.54219 1.15205 19.95517 -0.000471 0.011575 -0.028591 5.45584 6.92142 21.70513 -0.003533 0.030412 0.003226 2.75518 5.79986 23.37472 -0.001193 0.007796 -0.009729 2.49321 3.18229 18.89022 -0.000316 -0.000042 0.001292 6.36041 0.84957 23.37472 -0.001193 0.007796 -0.009729 6.09845 8.13259 18.89022 -0.000316 -0.000042 0.001292 -0.16399 9.44172 23.88394 -0.013197 0.003860 -0.000640 0.49553 7.98968 18.91018 0.001877 -0.001601 -0.002578 3.44125 4.49142 23.88394 -0.013197 0.003860 -0.000640 4.10077 3.03939 18.91018 0.001877 -0.001601 -0.002578 ----------------------------------------------------------------------------------- total drift: -0.000171 -0.000334 -0.002344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7875530786 eV energy without entropy= -504.7875530786 energy(sigma->0) = -504.78755308 d Force = 0.3863407E-03[ 0.340E-03, 0.433E-03] d Energy = 0.3842900E-03 0.205E-05 d Force =-0.3765271E+01[-0.377E+01,-0.377E+01] d Ewald =-0.3765271E+01 0.323E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000384 1 .order -0.000386 -0.000433 -0.000340 (g-gl).g = 0.262E-02 g.g = 0.406E-02 gl.gl = 0.190E-02 g(Force) = 0.406E-02 g(Stress)= 0.000E+00 ortho = 0.121E-04 gamma = 1.38362 trial = 0.10616 opt step = 0.42466 (harmonic = 0.49122) maximal distance =0.00286231 next E = -504.788171 (d E = -0.00100) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4054041E-03 (-0.4207211E-01) number of electron 320.0000027 magnetization augmentation part 24.2936476 magnetization free energy = -0.499470220077E+03 energy without entropy= -0.499470220077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8116212E-03 (-0.9181034E-03) number of electron 320.0000027 magnetization augmentation part 24.2927875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 0.9492 free energy = -0.499471031698E+03 energy without entropy= -0.499471031698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7318339E-04 (-0.1965380E-04) number of electron 320.0000027 magnetization augmentation part 24.2930921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 0.9415 1.9743 free energy = -0.499470958515E+03 energy without entropy= -0.499470958515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1407192E-04 (-0.1646071E-04) number of electron 320.0000027 magnetization augmentation part 24.2932031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 2.1831 0.9624 0.9624 free energy = -0.499470944443E+03 energy without entropy= -0.499470944443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2460511E-06 (-0.2956629E-05) number of electron 320.0000027 magnetization augmentation part 24.2932031 magnetization free energy = -0.499470944197E+03 energy without entropy= -0.499470944197E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6467 2 -41.6467 3 -44.6028 4 -44.6028 5-100.0556 6 -96.0636 7-100.0556 8 -96.0636 9 -79.8190 10 -75.7338 11 -79.8190 12 -75.7338 13 -80.1553 14 -75.3400 15 -80.1553 16 -75.3400 17 -79.3948 18 -76.1929 19 -79.3948 20 -76.1929 21 -79.7367 22 -75.9585 23 -79.7367 24 -75.9585 25 -78.5452 26 -77.1066 27 -78.5452 28 -77.1066 29 -78.4045 30 -76.6791 31 -78.4045 32 -76.6791 33 -77.5508 34 -77.2983 35 -77.5508 36 -77.2983 37 -80.7408 38 -80.7103 39 -80.7408 40 -80.7103 41 -80.7008 42 -80.5613 43 -80.7008 44 -80.5613 45 -81.6367 46 -79.8803 47 -81.6367 48 -79.8803 49 -42.4788 50 -39.3743 51 -42.4788 52 -39.3743 53 -42.3202 54 -40.5809 55 -42.3202 56 -40.5809 57 -42.2832 58 -39.8463 59 -42.2832 60 -39.8463 61 -41.8462 62 -39.7962 63 -41.8462 64 -39.7962 65 -41.3878 66 -39.7413 67 -41.3878 68 -39.7413 69 -40.0189 70 -41.0285 71 -40.0189 72 -41.0285 73 -43.7392 74 -44.1565 75 -43.7392 76 -44.1565 77 -44.1073 78 -44.0925 79 -44.1073 80 -44.0925 81 -44.0280 82 -44.0842 83 -44.0280 84 -44.0842 85 -43.4578 86 -44.0371 87 -43.4578 88 -44.0371 89 -45.4855 90 -43.2697 91 -45.4855 92 -43.2697 93 -45.4581 94 -43.2186 95 -45.4581 96 -43.2186 E-fermi : -1.7138 XC(G=0): -4.2345 alpha+bet : -3.1374 Fermi energy: -1.7137983635 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5015 2.00000 2 -28.4835 2.00000 3 -26.3390 2.00000 4 -26.3296 2.00000 5 -25.7066 2.00000 6 -25.6089 2.00000 7 -25.5109 2.00000 8 -25.4282 2.00000 9 -25.4048 2.00000 10 -25.1750 2.00000 11 -25.0572 2.00000 12 -25.0079 2.00000 13 -24.5994 2.00000 14 -24.5932 2.00000 15 -24.4694 2.00000 16 -24.4472 2.00000 17 -24.3632 2.00000 18 -24.3479 2.00000 19 -24.3051 2.00000 20 -24.2880 2.00000 21 -24.1181 2.00000 22 -24.0174 2.00000 23 -23.3057 2.00000 24 -23.2808 2.00000 25 -23.1365 2.00000 26 -23.1345 2.00000 27 -22.1745 2.00000 28 -22.1741 2.00000 29 -21.8471 2.00000 30 -21.8383 2.00000 31 -21.6475 2.00000 32 -21.5633 2.00000 33 -21.3345 2.00000 34 -21.2206 2.00000 35 -20.4132 2.00000 36 -20.3484 2.00000 37 -20.3135 2.00000 38 -20.2871 2.00000 39 -20.1298 2.00000 40 -20.0508 2.00000 41 -14.8166 2.00000 42 -14.4225 2.00000 43 -14.1922 2.00000 44 -14.1693 2.00000 45 -13.8441 2.00000 46 -13.7159 2.00000 47 -13.4544 2.00000 48 -13.1214 2.00000 49 -12.9401 2.00000 50 -12.8196 2.00000 51 -12.8132 2.00000 52 -12.8004 2.00000 53 -12.5883 2.00000 54 -12.5557 2.00000 55 -12.0393 2.00000 56 -11.8322 2.00000 57 -11.7551 2.00000 58 -11.6248 2.00000 59 -11.5675 2.00000 60 -11.3173 2.00000 61 -11.2907 2.00000 62 -11.2060 2.00000 63 -11.0312 2.00000 64 -10.8381 2.00000 65 -10.8193 2.00000 66 -10.7235 2.00000 67 -10.6973 2.00000 68 -10.6808 2.00000 69 -10.5745 2.00000 70 -10.4651 2.00000 71 -10.3820 2.00000 72 -10.2248 2.00000 73 -10.1541 2.00000 74 -10.0689 2.00000 75 -10.0215 2.00000 76 -10.0085 2.00000 77 -9.9882 2.00000 78 -9.7850 2.00000 79 -9.7609 2.00000 80 -9.7372 2.00000 81 -9.7304 2.00000 82 -9.6351 2.00000 83 -9.5954 2.00000 84 -9.5129 2.00000 85 -9.1839 2.00000 86 -8.8744 2.00000 87 -8.7433 2.00000 88 -8.6786 2.00000 89 -8.4886 2.00000 90 -8.4765 2.00000 91 -8.4714 2.00000 92 -8.3454 2.00000 93 -8.3389 2.00000 94 -8.2967 2.00000 95 -8.2021 2.00000 96 -8.1707 2.00000 97 -8.0962 2.00000 98 -8.0800 2.00000 99 -7.9526 2.00000 100 -7.9462 2.00000 101 -7.8889 2.00000 102 -7.8877 2.00000 103 -7.8766 2.00000 104 -7.8629 2.00000 105 -7.8086 2.00000 106 -7.8028 2.00000 107 -7.7348 2.00000 108 -7.7163 2.00000 109 -7.7008 2.00000 110 -7.5125 2.00000 111 -7.4983 2.00000 112 -7.4751 2.00000 113 -7.4436 2.00000 114 -7.3169 2.00000 115 -7.1615 2.00000 116 -6.9457 2.00000 117 -6.8180 2.00000 118 -6.7960 2.00000 119 -6.7923 2.00000 120 -6.7345 2.00000 121 -6.7008 2.00000 122 -6.6633 2.00000 123 -6.5033 2.00000 124 -6.5007 2.00000 125 -6.3387 2.00000 126 -6.3266 2.00000 127 -6.2168 2.00000 128 -6.2105 2.00000 129 -6.1621 2.00000 130 -6.0738 2.00000 131 -6.0181 2.00000 132 -5.9565 2.00000 133 -5.3779 2.00000 134 -5.3152 2.00000 135 -5.3031 2.00000 136 -5.2053 2.00000 137 -5.0342 2.00000 138 -4.9721 2.00000 139 -4.8611 2.00000 140 -4.7820 2.00000 141 -4.5112 2.00000 142 -4.4990 2.00000 143 -4.4492 2.00000 144 -4.2986 2.00000 145 -4.2881 2.00000 146 -4.1712 2.00000 147 -3.9527 2.00000 148 -3.9284 2.00000 149 -3.8392 2.00000 150 -3.8339 2.00000 151 -3.7307 2.00000 152 -3.7116 2.00000 153 -3.5980 2.00000 154 -3.4486 2.00000 155 -2.4887 2.00000 156 -2.4250 2.00000 157 -2.2811 2.00000 158 -2.1778 2.00000 159 -1.9831 2.00000 160 -1.9594 2.00000 161 -1.4852 0.00000 162 -0.2620 0.00000 163 0.0195 0.00000 164 0.3857 0.00000 165 1.0435 0.00000 166 1.2704 0.00000 167 1.5452 0.00000 168 1.8572 0.00000 169 1.9788 0.00000 170 2.0031 0.00000 171 2.0038 0.00000 172 2.2707 0.00000 173 2.4822 0.00000 174 2.5160 0.00000 175 2.7112 0.00000 176 2.7833 0.00000 177 2.8837 0.00000 178 2.9655 0.00000 179 2.9974 0.00000 180 3.0208 0.00000 181 3.0428 0.00000 182 3.1944 0.00000 183 3.2307 0.00000 184 3.3064 0.00000 185 3.4230 0.00000 186 3.5005 0.00000 187 3.5634 0.00000 188 3.7543 0.00000 189 3.7689 0.00000 190 3.8155 0.00000 191 3.8214 0.00000 192 3.9584 0.00000 193 4.1377 0.00000 194 4.1490 0.00000 195 4.1535 0.00000 196 4.2395 0.00000 197 4.2957 0.00000 198 4.4700 0.00000 199 4.5292 0.00000 200 4.6135 0.00000 201 4.7382 0.00000 202 4.9959 0.00000 203 4.9976 0.00000 204 5.0617 0.00000 205 5.1707 0.00000 206 5.2548 0.00000 207 5.2777 0.00000 208 5.3163 0.00000 209 5.3206 0.00000 210 5.3685 0.00000 211 5.4783 0.00000 212 5.5183 0.00000 213 5.5546 0.00000 214 5.5827 0.00000 215 5.6336 0.00000 216 5.6464 0.00000 217 5.7644 0.00000 218 5.7960 0.00000 219 5.8047 0.00000 220 5.8814 0.00000 221 5.8906 0.00000 222 5.9681 0.00000 223 5.9770 0.00000 224 6.0786 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4949 2.00000 2 -28.4858 2.00000 3 -26.3362 2.00000 4 -26.3315 2.00000 5 -25.6876 2.00000 6 -25.6410 2.00000 7 -25.4870 2.00000 8 -25.4474 2.00000 9 -25.3578 2.00000 10 -25.2439 2.00000 11 -25.0488 2.00000 12 -25.0252 2.00000 13 -24.6530 2.00000 14 -24.6419 2.00000 15 -24.4630 2.00000 16 -24.4519 2.00000 17 -24.4153 2.00000 18 -24.4012 2.00000 19 -24.1887 2.00000 20 -24.1587 2.00000 21 -24.0961 2.00000 22 -24.0210 2.00000 23 -23.3007 2.00000 24 -23.2882 2.00000 25 -23.1360 2.00000 26 -23.1350 2.00000 27 -22.1715 2.00000 28 -22.1709 2.00000 29 -21.8757 2.00000 30 -21.8746 2.00000 31 -21.6018 2.00000 32 -21.5597 2.00000 33 -21.2973 2.00000 34 -21.2434 2.00000 35 -20.3946 2.00000 36 -20.3576 2.00000 37 -20.3182 2.00000 38 -20.3093 2.00000 39 -20.1042 2.00000 40 -20.0650 2.00000 41 -14.7894 2.00000 42 -14.6134 2.00000 43 -14.1868 2.00000 44 -14.1748 2.00000 45 -13.8480 2.00000 46 -13.7686 2.00000 47 -13.3117 2.00000 48 -13.2461 2.00000 49 -13.0667 2.00000 50 -13.0133 2.00000 51 -12.7647 2.00000 52 -12.7396 2.00000 53 -12.5570 2.00000 54 -12.4933 2.00000 55 -11.9554 2.00000 56 -11.9074 2.00000 57 -11.5836 2.00000 58 -11.5114 2.00000 59 -11.4731 2.00000 60 -11.2664 2.00000 61 -11.2418 2.00000 62 -11.2138 2.00000 63 -10.9788 2.00000 64 -10.8623 2.00000 65 -10.8235 2.00000 66 -10.7846 2.00000 67 -10.7174 2.00000 68 -10.6325 2.00000 69 -10.5532 2.00000 70 -10.4685 2.00000 71 -10.2755 2.00000 72 -10.2024 2.00000 73 -10.0927 2.00000 74 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----------------------------------------------------------------------------------- total drift: 0.004444 -0.001434 0.001182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7881103562 eV energy without entropy= -504.7881103562 energy(sigma->0) = -504.78811036 d Force = 0.5767636E-03[ 0.135E-03, 0.102E-02] d Energy = 0.5572776E-03 0.195E-04 d Force =-0.1129553E+02[-0.113E+02,-0.113E+02] d Ewald =-0.1129553E+02 0.228E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2485282E-03 (-0.2994993E-02) number of electron 320.0000027 magnetization augmentation part 24.2939226 magnetization free energy = -0.499471192971E+03 energy without entropy= -0.499471192971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6073538E-04 (-0.7390441E-04) number of electron 320.0000027 magnetization augmentation part 24.2934744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9628 0.9628 free energy = -0.499471253707E+03 energy without entropy= -0.499471253707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4713562E-05 (-0.2444752E-05) number of electron 320.0000027 magnetization augmentation part 24.2934744 magnetization free energy = -0.499471248993E+03 energy without entropy= -0.499471248993E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6040 4 -44.6040 5-100.0568 6 -96.0621 7-100.0568 8 -96.0621 9 -79.8196 10 -75.7291 11 -79.8196 12 -75.7291 13 -80.1566 14 -75.3370 15 -80.1566 16 -75.3370 17 -79.3953 18 -76.1933 19 -79.3953 20 -76.1933 21 -79.7388 22 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----------------------------------------------------------------------------------- total drift: -0.004825 -0.004244 0.000867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7884585041 eV energy without entropy= -504.7884585041 energy(sigma->0) = -504.78845850 d Force = 0.3485084E-03[ 0.294E-03, 0.403E-03] d Energy = 0.3481479E-03 0.361E-06 d Force =-0.3280876E+01[-0.328E+01,-0.328E+01] d Ewald =-0.3280876E+01 0.507E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000348 1 .order -0.000349 -0.000403 -0.000294 (g-gl).g = 0.193E-02 g.g = 0.217E-02 gl.gl = 0.406E-02 g(Force) = 0.217E-02 g(Stress)= 0.000E+00 ortho = 0.424E-03 gamma = 0.47551 trial = 0.16986 opt step = 0.62916 (harmonic = 0.62916) maximal distance =0.00265655 next E = -504.788857 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9051853E-04 (-0.2181571E-01) number of electron 320.0000027 magnetization augmentation part 24.2958914 magnetization free energy = -0.499471163188E+03 energy without entropy= -0.499471163188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4110968E-03 (-0.5223644E-03) number of electron 320.0000027 magnetization augmentation part 24.2947214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 0.9963 free energy = -0.499471574285E+03 energy without entropy= -0.499471574285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3629965E-04 (-0.1849408E-04) number of electron 320.0000027 magnetization augmentation part 24.2954883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 1.0912 1.5436 free energy = -0.499471537985E+03 energy without entropy= -0.499471537985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7989933E-05 (-0.8474822E-05) number of electron 320.0000027 magnetization augmentation part 24.2954883 magnetization free energy = -0.499471529995E+03 energy without entropy= -0.499471529995E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6478 2 -41.6478 3 -44.6075 4 -44.6075 5-100.0601 6 -96.0545 7-100.0601 8 -96.0545 9 -79.8215 10 -75.7186 11 -79.8215 12 -75.7186 13 -80.1612 14 -75.3276 15 -80.1612 16 -75.3276 17 -79.3988 18 -76.1939 19 -79.3988 20 -76.1939 21 -79.7434 22 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5.01522 20.46045 0.004983 -0.004803 -0.001039 5.69872 3.25070 21.56251 0.010797 0.004391 -0.017710 0.95800 4.96243 20.54515 0.000292 0.006650 0.005633 0.99574 3.22217 21.56194 -0.028894 0.001651 -0.015240 4.56323 0.01214 20.54515 0.000292 0.006650 0.005633 4.60097 8.17246 21.56194 -0.028894 0.001651 -0.015240 1.93543 6.10275 19.95249 -0.002162 -0.003799 0.002100 1.84861 1.97193 21.70693 -0.004550 -0.028529 -0.018735 5.54066 1.15246 19.95249 -0.002162 -0.003799 0.002100 5.45384 6.92222 21.70693 -0.004550 -0.028529 -0.018735 2.75338 5.80467 23.37077 0.013185 -0.006439 -0.015633 2.49198 3.18293 18.88879 -0.008969 -0.001864 -0.001825 6.35862 0.85437 23.37077 0.013185 -0.006439 -0.015633 6.09721 8.13323 18.88879 -0.008969 -0.001864 -0.001825 -0.17174 9.44498 23.88325 -0.012188 -0.015899 0.023663 0.49435 7.99133 18.90930 -0.010904 0.003083 0.006966 3.43349 4.49468 23.88325 -0.012188 -0.015899 0.023663 4.09959 3.04104 18.90930 -0.010904 0.003083 0.006966 ----------------------------------------------------------------------------------- total drift: -0.018332 -0.003765 0.010561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7888569326 eV energy without entropy= -504.7888569326 energy(sigma->0) = -504.78885693 d Force = 0.3779708E-03[-0.393E-04, 0.795E-03] d Energy = 0.3984285E-03-0.205E-04 d Force =-0.8872284E+01[-0.887E+01,-0.887E+01] d Ewald =-0.8872284E+01-0.646E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1523559E-03 (-0.5218046E-02) number of electron 320.0000027 magnetization augmentation part 24.2953772 magnetization free energy = -0.499471690341E+03 energy without entropy= -0.499471690341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9493575E-04 (-0.1184248E-03) number of electron 320.0000027 magnetization augmentation part 24.2951633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 0.8998 free energy = -0.499471785277E+03 energy without entropy= -0.499471785277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6923947E-05 (-0.4030603E-05) number of electron 320.0000027 magnetization augmentation part 24.2951633 magnetization free energy = -0.499471778353E+03 energy without entropy= -0.499471778353E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6481 2 -41.6481 3 -44.6088 4 -44.6088 5-100.0620 6 -96.0534 7-100.0620 8 -96.0534 9 -79.8249 10 -75.7135 11 -79.8249 12 -75.7135 13 -80.1642 14 -75.3247 15 -80.1642 16 -75.3247 17 -79.3959 18 -76.1932 19 -79.3959 20 -76.1932 21 -79.7476 22 -75.9566 23 -79.7476 24 -75.9566 25 -78.5499 26 -77.1044 27 -78.5499 28 -77.1044 29 -78.4114 30 -76.6793 31 -78.4114 32 -76.6793 33 -77.5580 34 -77.3016 35 -77.5580 36 -77.3016 37 -80.7463 38 -80.7218 39 -80.7463 40 -80.7218 41 -80.7000 42 -80.5710 43 -80.7000 44 -80.5710 45 -81.6418 46 -79.8849 47 -81.6418 48 -79.8849 49 -42.4809 50 -39.3724 51 -42.4809 52 -39.3724 53 -42.3243 54 -40.5742 55 -42.3243 56 -40.5742 57 -42.2760 58 -39.8532 59 -42.2760 60 -39.8532 61 -41.8622 62 -39.7884 63 -41.8622 64 -39.7884 65 -41.3951 66 -39.7418 67 -41.3951 68 -39.7418 69 -40.0368 70 -41.0322 71 -40.0368 72 -41.0322 73 -43.7473 74 -44.1662 75 -43.7473 76 -44.1662 77 -44.1079 78 -44.1131 79 -44.1079 80 -44.1131 81 -44.0282 82 -44.0973 83 -44.0282 84 -44.0973 85 -43.4400 86 -44.0553 87 -43.4400 88 -44.0553 89 -45.4850 90 -43.2750 91 -45.4850 92 -43.2750 93 -45.4708 94 -43.2221 95 -45.4708 96 -43.2221 E-fermi : -1.7181 XC(G=0): -4.2412 alpha+bet : -3.1374 Fermi energy: -1.7180676206 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289046 Edisp (eV): -5.31742 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 78867.07678 79302.12362-85801.13828 -390.48033 378.75101 330.09503 Hartree 83657.24697 84005.68846-78039.63229 -205.30549 184.68160 190.68935 E(xc) -1470.86478 -1470.12762 -1473.79525 -0.86680 1.02463 0.89818 Local ************************159476.69884 562.22299 -524.92976 -492.83010 n-local -843.09998 -835.39071 -857.25679 -3.01297 0.60305 1.15730 augment 207.47609 208.60652 219.92997 2.15177 -2.49740 -1.72319 Kinetic 6073.58666 6076.22927 6265.22377 35.66183 -37.20403 -29.41066 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72314 -6.47613 -5.83767 0.09206 -0.12696 -0.00625 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-.281E+01 0.527E+02 -.247E+03 0.307E+01 -.583E+02 0.253E+03 -.276E+00 0.568E+01 -.627E+01 0.141E-02 -.438E-03 -.117E-02 -.330E+02 0.221E+02 -.632E+01 0.393E+02 -.248E+02 0.243E+01 -.632E+01 0.269E+01 0.387E+01 -.206E-03 0.156E-03 0.948E-03 -.281E+01 0.527E+02 -.247E+03 0.307E+01 -.583E+02 0.253E+03 -.276E+00 0.568E+01 -.627E+01 0.141E-02 -.438E-03 -.117E-02 -.330E+02 0.221E+02 -.632E+01 0.393E+02 -.248E+02 0.243E+01 -.632E+01 0.269E+01 0.387E+01 -.206E-03 0.156E-03 0.948E-03 ----------------------------------------------------------------------------------------------- 0.144E+01 0.283E+02 0.157E+03 -.377E-12 -.227E-12 -.539E-12 -.145E+01 -.283E+02 -.157E+03 -.451E-02 -.385E-01 0.216E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99193 9.77017 15.14319 0.006059 -0.007110 -0.007008 3.38670 4.81988 15.14319 0.006059 -0.007110 -0.007008 6.94693 9.14274 21.22668 0.005815 -0.002834 -0.003630 3.34170 4.19244 21.22668 0.005815 -0.002834 -0.003630 3.24736 8.20082 19.00950 0.007142 -0.016584 0.000630 3.82675 1.49992 12.63348 -0.012151 0.005347 -0.029343 6.85260 3.25053 19.00950 0.007142 -0.016584 0.000630 0.22151 6.45022 12.63348 -0.012151 0.005347 -0.029343 0.88805 2.46539 18.78648 0.009836 0.009237 0.000212 6.33182 7.37749 12.29317 0.001581 0.003349 0.003495 4.49329 7.41569 18.78648 0.009836 0.009237 0.000212 2.72659 2.42719 12.29317 0.001581 0.003349 0.003495 3.32706 8.74116 20.48393 0.003556 0.007994 0.001077 3.91916 0.33116 11.79335 0.009322 -0.018711 0.002661 6.93229 3.79087 20.48393 0.003556 0.007994 0.001077 0.31393 5.28146 11.79335 0.009322 -0.018711 0.002661 3.11411 9.35266 18.14688 -0.000973 -0.001097 0.003812 3.57488 0.99944 14.10682 0.004325 -0.011395 0.024416 6.71934 4.40237 18.14688 -0.000973 -0.001097 0.003812 -0.03036 5.94974 14.10682 0.004325 -0.011395 0.024416 2.08673 7.28048 18.94514 -0.015625 0.001206 0.007986 5.12456 2.27179 12.70419 0.024548 0.010395 0.007242 5.69196 2.33018 18.94514 -0.015625 0.001206 0.007986 1.51933 7.22209 12.70419 0.024548 0.010395 0.007242 1.11101 0.60118 16.59433 0.004628 0.001458 0.003143 5.44865 8.77947 14.19104 -0.009844 0.016719 0.013981 4.71624 5.55148 16.59433 0.004628 0.001458 0.003143 1.84342 3.82917 14.19104 -0.009844 0.016719 0.013981 1.83829 5.15208 16.61780 -0.013874 -0.027991 -0.005057 4.91899 4.57584 13.91684 -0.002189 -0.002371 -0.010452 5.44352 0.20178 16.61780 -0.013874 -0.027991 -0.005057 1.31376 9.52613 13.91684 -0.002189 -0.002371 -0.010452 0.52819 7.70618 15.89643 0.004959 0.010746 0.022436 6.72769 1.87625 14.63391 -0.003711 -0.009418 0.013238 4.13342 2.75589 15.89643 0.004959 0.010746 0.022436 3.12245 6.82654 14.63391 -0.003711 -0.009418 0.013238 1.26891 0.59354 20.65610 0.001240 -0.003936 -0.001710 1.25060 7.88224 21.99316 -0.025882 0.002992 0.017457 4.87414 5.54384 20.65610 0.001240 -0.003936 -0.001710 4.85583 2.93194 21.99316 -0.025882 0.002992 0.017457 1.76690 5.50725 20.76539 -0.005252 0.008219 -0.036375 1.84171 2.92201 21.98700 0.011895 0.019570 0.017755 5.37214 0.55696 20.76539 -0.005252 0.008219 -0.036375 5.44694 7.87230 21.98700 0.011895 0.019570 0.017755 3.42397 5.13502 23.15137 -0.017842 0.022955 -0.011242 3.31183 3.38345 19.39780 -0.000320 0.000224 -0.004597 7.02920 0.18473 23.15137 -0.017842 0.022955 -0.011242 6.91707 8.33375 19.39780 -0.000320 0.000224 -0.004597 0.93424 1.35245 17.18812 0.001619 -0.006694 -0.005805 5.78089 8.23990 13.35825 0.006902 -0.009335 -0.011796 4.53948 6.30274 17.18812 0.001619 -0.006694 -0.005805 2.17565 3.28960 13.35825 0.006902 -0.009335 -0.011796 1.84445 0.09715 16.99707 -0.000902 0.007265 0.002537 4.76393 9.42498 13.88075 0.012168 -0.014134 -0.000994 5.44968 5.04745 16.99707 -0.000902 0.007265 0.002537 1.15869 4.47469 13.88075 0.012168 -0.014134 -0.000994 1.11842 4.59754 16.26045 0.019470 0.008977 0.006529 5.76441 5.11398 13.93956 0.004470 0.005488 -0.001982 4.72366 9.54784 16.26045 0.019470 0.008977 0.006529 2.15918 0.16368 13.93956 0.004470 0.005488 -0.001982 1.46906 6.06622 16.54698 0.000012 0.009490 0.002527 5.01054 3.82249 13.26149 0.000899 0.010348 0.007987 5.07430 1.11592 16.54698 0.000012 0.009490 0.002527 1.40530 8.77279 13.26149 0.000899 0.010348 0.007987 1.41708 7.88819 15.51134 0.009514 0.003814 -0.002568 6.11907 1.98635 13.79886 -0.001878 -0.000581 -0.002222 5.02231 2.93790 15.51134 0.009514 0.003814 -0.002568 2.51383 6.93664 13.79886 -0.001878 -0.000581 -0.002222 0.17405 7.02869 15.18721 -0.004191 -0.010745 -0.012295 0.34879 2.35393 14.41907 0.011718 0.007446 0.000817 3.77928 2.07840 15.18721 -0.004191 -0.010745 -0.012295 3.95403 7.30422 14.41907 0.011718 0.007446 0.000817 1.11521 1.18498 19.85647 -0.002082 0.003979 0.009132 1.21395 6.94911 21.65054 -0.000402 -0.004535 -0.000108 4.72044 6.13527 19.85647 -0.002082 0.003979 0.009132 4.81918 1.99881 21.65054 -0.000402 -0.004535 -0.000108 2.09028 0.06467 20.46061 0.000290 -0.001193 -0.001100 2.09331 8.20094 21.56285 0.004694 0.003791 -0.014401 5.69552 5.01496 20.46061 0.000290 -0.001193 -0.001100 5.69854 3.25064 21.56285 0.004694 0.003791 -0.014401 0.95771 4.96250 20.54499 -0.000757 0.005826 0.004459 0.99532 3.22219 21.56190 -0.020387 0.000113 -0.011129 4.56294 0.01221 20.54499 -0.000757 0.005826 0.004459 4.60056 8.17248 21.56190 -0.020387 0.000113 -0.011129 1.93520 6.10289 19.95191 -0.004723 -0.008516 0.008643 1.84824 1.97187 21.70702 -0.003667 -0.021590 -0.016398 5.54043 1.15259 19.95191 -0.004723 -0.008516 0.008643 5.45347 6.92216 21.70702 -0.003667 -0.021590 -0.016398 2.75315 5.80545 23.37001 0.006787 -0.000836 -0.013147 2.49169 3.18301 18.88855 -0.005913 -0.000803 0.000410 6.35838 0.85516 23.37001 0.006787 -0.000836 -0.013147 6.09692 8.13330 18.88855 -0.005913 -0.000803 0.000410 -0.17309 9.44541 23.88328 -0.012559 -0.008416 0.015887 0.49406 7.99161 18.90924 -0.008324 0.001874 0.004894 3.43214 4.49512 23.88328 -0.012559 -0.008416 0.015887 4.09930 3.04132 18.90924 -0.008324 0.001874 0.004894 ----------------------------------------------------------------------------------- total drift: -0.007133 -0.004714 -0.001128 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7891937505 eV energy without entropy= -504.7891937505 energy(sigma->0) = -504.78919375 d Force = 0.3261485E-03[ 0.290E-03, 0.363E-03] d Energy = 0.3368180E-03-0.107E-04 d Force =-0.3663178E+01[-0.366E+01,-0.366E+01] d Ewald =-0.3663178E+01-0.679E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000337 1 .order -0.000326 -0.000363 -0.000290 (g-gl).g = 0.254E-02 g.g = 0.224E-02 gl.gl = 0.217E-02 g(Force) = 0.224E-02 g(Stress)= 0.000E+00 ortho =-0.857E-04 gamma = 1.17170 trial = 0.16944 opt step = 0.67777 (harmonic = 0.84447) maximal distance =0.00314259 next E = -504.789760 (d E = -0.00090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5886985E-03 (-0.4673933E-01) number of electron 320.0000026 magnetization augmentation part 24.2948430 magnetization free energy = -0.499471196578E+03 energy without entropy= -0.499471196578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8002706E-03 (-0.9970257E-03) number of electron 320.0000026 magnetization augmentation part 24.2943047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 0.8997 free energy = -0.499471996849E+03 energy without entropy= -0.499471996849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5703304E-04 (-0.3043973E-04) number of electron 320.0000026 magnetization augmentation part 24.2949196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 0.9984 1.6257 free energy = -0.499471939816E+03 energy without entropy= -0.499471939816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1240391E-04 (-0.2058010E-04) number of electron 320.0000026 magnetization augmentation part 24.2949408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 2.1023 0.8992 0.8992 free energy = -0.499471927412E+03 energy without entropy= -0.499471927412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1667449E-05 (-0.3605678E-05) number of electron 320.0000026 magnetization augmentation part 24.2949408 magnetization free energy = -0.499471925745E+03 energy without entropy= -0.499471925745E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6477 2 -41.6477 3 -44.6113 4 -44.6113 5-100.0660 6 -96.0484 7-100.0660 8 -96.0484 9 -79.8334 10 -75.7096 11 -79.8334 12 -75.7096 13 -80.1733 14 -75.3170 15 -80.1733 16 -75.3170 17 -79.3888 18 -76.1906 19 -79.3888 20 -76.1906 21 -79.7540 22 -75.9550 23 -79.7540 24 -75.9550 25 -78.5523 26 -77.1034 27 -78.5523 28 -77.1034 29 -78.4121 30 -76.6805 31 -78.4121 32 -76.6805 33 -77.5602 34 -77.3011 35 -77.5602 36 -77.3011 37 -80.7529 38 -80.7281 39 -80.7529 40 -80.7281 41 -80.7000 42 -80.5740 43 -80.7000 44 -80.5740 45 -81.6436 46 -79.8871 47 -81.6436 48 -79.8871 49 -42.4841 50 -39.3669 51 -42.4841 52 -39.3669 53 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0.269E+01 0.387E+01 0.102E-03 -.286E-04 0.539E-03 ----------------------------------------------------------------------------------------------- 0.168E+01 0.288E+02 0.157E+03 -.206E-12 0.156E-12 -.380E-12 -.166E+01 -.289E+02 -.157E+03 -.648E-02 0.729E-02 0.113E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99339 9.76956 15.14328 -0.001732 -0.007424 -0.006981 3.38816 4.81926 15.14328 -0.001732 -0.007424 -0.006981 6.94633 9.14255 21.22618 -0.000013 -0.000290 -0.001776 3.34110 4.19226 21.22618 -0.000013 -0.000290 -0.001776 3.24711 8.19982 19.00991 -0.015312 0.030229 -0.044459 3.82839 1.49979 12.63429 -0.025115 -0.012140 -0.047566 6.85235 3.24953 19.00991 -0.015312 0.030229 -0.044459 0.22316 6.45009 12.63429 -0.025115 -0.012140 -0.047566 0.88815 2.46565 18.78592 -0.002883 -0.011405 0.009286 6.33361 7.37699 12.29332 -0.008723 0.012475 0.006312 4.49338 7.41594 18.78592 -0.002883 -0.011405 0.009286 2.72838 2.42670 12.29332 -0.008723 0.012475 0.006312 3.32696 8.74155 20.48301 -0.001716 -0.006487 0.032841 3.92102 0.33096 11.79421 0.010121 -0.019961 0.002915 6.93220 3.79125 20.48301 -0.001716 -0.006487 0.032841 0.31579 5.28125 11.79421 0.010121 -0.019961 0.002915 3.11408 9.35226 18.14757 -0.002299 -0.010326 0.002735 3.57615 0.99960 14.10690 0.002301 -0.013917 0.042595 6.71931 4.40197 18.14757 -0.002299 -0.010326 0.002735 -0.02909 5.94989 14.10690 0.002301 -0.013917 0.042595 2.08456 7.28122 18.94458 0.018318 -0.006310 0.018743 5.12554 2.27161 12.70454 0.051188 0.026282 0.013347 5.68979 2.33092 18.94458 0.018318 -0.006310 0.018743 1.52031 7.22190 12.70454 0.051188 0.026282 0.013347 1.11157 0.60172 16.59415 -0.003493 0.008276 0.000445 5.44940 8.77895 14.19126 0.007504 -0.003421 0.013917 4.71680 5.55202 16.59415 -0.003493 0.008276 0.000445 1.84416 3.82865 14.19126 0.007504 -0.003421 0.013917 1.83903 5.15051 16.61791 -0.000147 -0.011640 0.004107 4.91935 4.57687 13.91605 -0.006016 -0.014175 -0.015688 5.44426 0.20021 16.61791 -0.000147 -0.011640 0.004107 1.31412 9.52716 13.91605 -0.006016 -0.014175 -0.015688 0.52915 7.70661 15.89662 0.023001 0.019795 0.019248 6.72766 1.87610 14.63532 0.017860 0.005636 0.001965 4.13438 2.75632 15.89662 0.023001 0.019795 0.019248 3.12242 6.82640 14.63532 0.017860 0.005636 0.001965 1.26805 0.59319 20.65607 0.017812 -0.018705 0.006972 1.24916 7.88202 21.99349 0.001631 0.004214 0.003057 4.87329 5.54349 20.65607 0.017812 -0.018705 0.006972 4.85440 2.93172 21.99349 0.001631 0.004214 0.003057 1.76612 5.50717 20.76448 0.005900 0.030119 -0.053547 1.84126 2.92243 21.98731 -0.017964 0.001027 -0.003174 5.37136 0.55687 20.76448 0.005900 0.030119 -0.053547 5.44650 7.87272 21.98731 -0.017964 0.001027 -0.003174 3.42211 5.13650 23.15066 0.004997 -0.023270 0.008255 3.31099 3.38381 19.39740 -0.017637 0.002460 -0.004382 7.02734 0.18621 23.15066 0.004997 -0.023270 0.008255 6.91623 8.33411 19.39740 -0.017637 0.002460 -0.004382 0.93395 1.35303 17.18761 0.001509 -0.006696 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-0.002110 -0.001292 0.000599 0.17508 7.02922 15.18776 -0.005746 -0.015630 -0.016927 0.34943 2.35379 14.42016 -0.010403 -0.004897 0.007571 3.78031 2.07893 15.18776 -0.005746 -0.015630 -0.016927 3.95466 7.30409 14.42016 -0.010403 -0.004897 0.007571 1.11437 1.18411 19.85654 0.000873 0.008429 -0.000593 1.21370 6.94908 21.64974 -0.005413 -0.004771 0.001647 4.71961 6.13441 19.85654 0.000873 0.008429 -0.000593 4.81894 1.99878 21.64974 -0.005413 -0.004771 0.001647 2.08987 0.06388 20.46110 -0.013911 0.009881 -0.001998 2.09276 8.20078 21.56389 -0.013897 0.001508 -0.004807 5.69510 5.01418 20.46110 -0.013911 0.009881 -0.001998 5.69799 3.25048 21.56389 -0.013897 0.001508 -0.004807 0.95683 4.96272 20.54451 -0.002325 0.004267 0.000806 0.99408 3.22225 21.56178 0.005818 -0.004465 0.001307 4.56207 0.01243 20.54451 -0.002325 0.004267 0.000806 4.59932 8.17255 21.56178 0.005818 -0.004465 0.001307 1.93451 6.10329 19.95017 -0.012476 -0.023092 0.028414 1.84713 1.97169 21.70729 -0.000834 0.000304 -0.009344 5.53975 1.15300 19.95017 -0.012476 -0.023092 0.028414 5.45237 6.92198 21.70729 -0.000834 0.000304 -0.009344 2.75245 5.80781 23.36771 -0.013244 0.017796 -0.006279 2.49081 3.18323 18.88782 0.003250 0.002649 0.006237 6.35768 0.85752 23.36771 -0.013244 0.017796 -0.006279 6.09604 8.13352 18.88782 0.003250 0.002649 0.006237 -0.17714 9.44672 23.88337 -0.014319 0.016002 -0.010403 0.49320 7.99245 18.90903 0.000090 -0.001842 -0.001887 3.42810 4.49643 23.88337 -0.014319 0.016002 -0.010403 4.09843 3.04215 18.90903 0.000090 -0.001842 -0.001887 ----------------------------------------------------------------------------------- total drift: 0.005230 -0.008212 0.005854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7896066932 eV energy without entropy= -504.7896066932 energy(sigma->0) = -504.78960669 d Force = 0.4194938E-03[-0.304E-04, 0.869E-03] d Energy = 0.4129427E-03 0.655E-05 d Force =-0.1098672E+02[-0.110E+02,-0.110E+02] d Ewald =-0.1098672E+02 0.411E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1877947E-04 (-0.9831433E-02) number of electron 320.0000026 magnetization augmentation part 24.2945004 magnetization free energy = -0.499471946192E+03 energy without entropy= -0.499471946191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1948273E-03 (-0.2162876E-03) number of electron 320.0000026 magnetization augmentation part 24.2946447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 1.0205 free energy = -0.499472141019E+03 energy without entropy= -0.499472141019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1394250E-04 (-0.5030026E-05) number of electron 320.0000026 magnetization augmentation part 24.2945985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 0.9900 1.8312 free energy = -0.499472127076E+03 energy without entropy= -0.499472127076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3019304E-06 (-0.3838149E-05) number of electron 320.0000026 magnetization augmentation part 24.2945985 magnetization free energy = -0.499472127378E+03 energy without entropy= -0.499472127378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6117 4 -44.6117 5-100.0662 6 -96.0507 7-100.0662 8 -96.0507 9 -79.8339 10 -75.7150 11 -79.8339 12 -75.7150 13 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-43.2276 E-fermi : -1.7187 XC(G=0): -4.2320 alpha+bet : -3.1374 Fermi energy: -1.7187442394 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5145 2.00000 2 -28.4965 2.00000 3 -26.3452 2.00000 4 -26.3356 2.00000 5 -25.7152 2.00000 6 -25.6177 2.00000 7 -25.5187 2.00000 8 -25.4378 2.00000 9 -25.4143 2.00000 10 -25.1824 2.00000 11 -25.0642 2.00000 12 -25.0165 2.00000 13 -24.6089 2.00000 14 -24.6011 2.00000 15 -24.4723 2.00000 16 -24.4501 2.00000 17 -24.3785 2.00000 18 -24.3599 2.00000 19 -24.3093 2.00000 20 -24.2944 2.00000 21 -24.1351 2.00000 22 -24.0350 2.00000 23 -23.3140 2.00000 24 -23.2892 2.00000 25 -23.1425 2.00000 26 -23.1406 2.00000 27 -22.1834 2.00000 28 -22.1834 2.00000 29 -21.8459 2.00000 30 -21.8371 2.00000 31 -21.6428 2.00000 32 -21.5593 2.00000 33 -21.3361 2.00000 34 -21.2222 2.00000 35 -20.4008 2.00000 36 -20.3346 2.00000 37 -20.3113 2.00000 38 -20.2822 2.00000 39 -20.1341 2.00000 40 -20.0594 2.00000 41 -14.8258 2.00000 42 -14.4340 2.00000 43 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0.003 -0.003 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289044 Edisp (eV): -5.31789 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 78884.34396 79317.03759-85817.98432 -390.85808 379.45026 330.35601 Hartree 83673.40217 84020.97397-78055.84215 -205.42019 184.82719 190.89692 E(xc) -1470.84988 -1470.11894 -1473.78483 -0.86828 1.02668 0.89932 Local ************************159509.57805 562.67107 -525.64513 -493.23851 n-local -843.01677 -835.34637 -857.20295 -3.01515 0.61262 1.13649 augment 207.45534 208.60743 219.93926 2.14926 -2.50597 -1.72374 Kinetic 6073.22777 6076.26761 6265.36251 35.63167 -37.36022 -29.39586 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72589 -6.48062 -5.84166 0.09252 -0.12544 -0.00577 ------------------------------------------------------------------------------------- Total 3.29099 1.25186 -3.03743 0.38282 0.27998 -1.07513 in kB 2.84079 1.08060 -2.62192 0.33045 0.24168 -0.92806 external pressure = 0.43 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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-0.005820 3.38874 4.81895 15.14325 -0.003619 -0.006833 -0.005820 6.94608 9.14247 21.22596 -0.002243 0.000677 -0.000785 3.34085 4.19218 21.22596 -0.002243 0.000677 -0.000785 3.24687 8.19968 19.00969 -0.013451 0.017834 -0.027309 3.82885 1.49964 12.63420 -0.002687 -0.002379 -0.024657 6.85211 3.24938 19.00969 -0.013451 0.017834 -0.027309 0.22362 6.44993 12.63420 -0.002687 -0.002379 -0.024657 0.88816 2.46566 18.78576 -0.012989 -0.013191 0.011147 6.33428 7.37689 12.29344 -0.017385 0.014988 0.000759 4.49340 7.41595 18.78576 -0.012989 -0.013191 0.011147 2.72904 2.42660 12.29344 -0.017385 0.014988 0.000759 3.32691 8.74165 20.48292 -0.003240 -0.011245 0.032608 3.92188 0.33070 11.79459 0.006978 -0.024241 -0.004148 6.93214 3.79135 20.48292 -0.003240 -0.011245 0.032608 0.31665 5.28099 11.79459 0.006978 -0.024241 -0.004148 3.11404 9.35201 18.14788 -0.004632 0.008434 -0.015156 3.57669 0.99954 14.10731 0.000182 -0.010180 0.032267 6.71928 4.40172 18.14788 -0.004632 0.008434 -0.015156 -0.02854 5.94984 14.10731 0.000182 -0.010180 0.032267 2.08382 7.28147 18.94451 0.031771 -0.003076 0.017367 5.12639 2.27176 12.70481 0.031117 0.014793 0.009629 5.68906 2.33118 18.94451 0.031771 -0.003076 0.017367 1.52116 7.22206 12.70481 0.031117 0.014793 0.009629 1.11177 0.60202 16.59408 0.000776 0.000320 -0.001614 5.44977 8.77870 14.19147 0.012021 -0.011340 0.005334 4.71700 5.55231 16.59408 0.000776 0.000320 -0.001614 1.84454 3.82841 14.19147 0.012021 -0.011340 0.005334 1.83934 5.14975 16.61799 0.005328 0.003109 0.008783 4.91945 4.57717 13.91558 -0.001558 -0.003321 -0.008003 5.44457 0.19946 16.61799 0.005328 0.003109 0.008783 1.31421 9.52747 13.91558 -0.001558 -0.003321 -0.008003 0.52974 7.70696 15.89687 0.017623 0.013447 0.013136 6.72780 1.87609 14.63592 0.016935 0.005635 -0.002848 4.13498 2.75667 15.89687 0.017623 0.013447 0.013136 3.12256 6.82639 14.63592 0.016935 0.005635 -0.002848 1.26786 0.59288 20.65611 0.011679 -0.012002 0.006804 1.24858 7.88197 21.99365 0.009122 -0.001206 -0.002255 4.87309 5.54318 20.65611 0.011679 -0.012002 0.006804 4.85382 2.93167 21.99365 0.009122 -0.001206 -0.002255 1.76585 5.50740 20.76363 0.006014 0.020341 -0.035100 1.84092 2.92261 21.98740 -0.020884 -0.009818 -0.008291 5.37109 0.55710 20.76363 0.006014 0.020341 -0.035100 5.44615 7.87290 21.98740 -0.020884 -0.009818 -0.008291 3.42138 5.13692 23.15043 0.002513 -0.017811 0.005895 3.31049 3.38399 19.39720 -0.012109 0.003031 -0.001973 7.02662 0.18662 23.15043 0.002513 -0.017811 0.005895 6.91573 8.33428 19.39720 -0.012109 0.003031 -0.001973 0.93384 1.35322 17.18734 0.000194 -0.000829 -0.003197 5.78240 8.23838 13.35846 0.004093 -0.001672 -0.000582 4.53907 6.30351 17.18734 0.000194 -0.000829 -0.003197 2.17716 3.28809 13.35846 0.004093 -0.001672 -0.000582 1.84410 0.09815 16.99853 0.009109 -0.000282 0.006362 4.76551 9.42334 13.88040 -0.003049 0.002868 -0.008061 5.44933 5.04845 16.99853 0.009109 -0.000282 0.006362 1.16028 4.47305 13.88040 -0.003049 0.002868 -0.008061 1.11975 4.59602 16.26045 -0.001989 -0.004745 -0.005064 5.76534 5.11421 13.93923 0.008524 0.009734 -0.001344 4.72499 9.54632 16.26045 -0.001989 -0.004745 -0.005064 2.16010 0.16392 13.93923 0.008524 0.009734 -0.001344 1.47095 6.06450 16.54811 0.002181 -0.003704 0.001475 5.01183 3.82300 13.26153 0.000233 0.005608 0.002932 5.07619 1.11421 16.54811 0.002181 -0.003704 0.001475 1.40659 8.77330 13.26153 0.000233 0.005608 0.002932 1.41960 7.88753 15.51231 -0.004860 -0.001587 0.004268 6.11990 1.98604 13.79981 -0.001519 -0.001491 0.002834 5.02484 2.93723 15.51231 -0.004860 -0.001587 0.004268 2.51466 6.93634 13.79981 -0.001519 -0.001491 0.002834 0.17545 7.02931 15.18784 -0.002347 -0.011808 -0.012178 0.34960 2.35370 14.42068 -0.010190 -0.004979 0.008139 3.78069 2.07901 15.18784 -0.002347 -0.011808 -0.012178 3.95483 7.30399 14.42068 -0.010190 -0.004979 0.008139 1.11404 1.18383 19.85656 0.002626 0.007160 0.000919 1.21355 6.94903 21.64943 -0.006681 -0.000949 0.003585 4.71927 6.13412 19.85656 0.002626 0.007160 0.000919 4.81879 1.99873 21.64943 -0.006681 -0.000949 0.003585 2.08957 0.06364 20.46128 -0.007966 0.006776 -0.003745 2.09241 8.20072 21.56428 -0.016724 0.002038 -0.003015 5.69481 5.01394 20.46128 -0.007966 0.006776 -0.003745 5.69764 3.25043 21.56428 -0.016724 0.002038 -0.003015 0.95645 4.96285 20.54432 -0.002370 0.003896 -0.000935 0.99362 3.22224 21.56174 0.008723 -0.003860 0.002308 4.56168 0.01256 20.54432 -0.002370 0.003896 -0.000935 4.59885 8.17253 21.56174 0.008723 -0.003860 0.002308 1.93412 6.10326 19.94970 -0.011435 -0.016654 0.017713 1.84667 1.97161 21.70733 0.000440 0.010081 -0.005935 5.53935 1.15296 19.94970 -0.011435 -0.016654 0.017713 5.45190 6.92191 21.70733 0.000440 0.010081 -0.005935 2.75204 5.80894 23.36670 -0.009620 0.014031 -0.006735 2.49048 3.18334 18.88758 0.000084 0.002091 0.004314 6.35727 0.85865 23.36670 -0.009620 0.014031 -0.006735 6.09571 8.13364 18.88758 0.000084 0.002091 0.004314 -0.17894 9.44741 23.88331 -0.014561 0.014330 -0.007833 0.49284 7.99278 18.90893 -0.000158 -0.002019 -0.001994 3.42630 4.49711 23.88331 -0.014561 0.014330 -0.007833 4.09807 3.04248 18.90893 -0.000158 -0.002019 -0.001994 ----------------------------------------------------------------------------------- total drift: -0.016576 -0.003739 -0.010415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7900210574 eV energy without entropy= -504.7900210574 energy(sigma->0) = -504.79002106 d Force = 0.3875137E-03[ 0.289E-03, 0.486E-03] d Energy = 0.4143642E-03-0.269E-04 d Force =-0.4348351E+01[-0.435E+01,-0.435E+01] d Ewald =-0.4348351E+01-0.101E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000414 1 .order -0.000388 -0.000486 -0.000289 (g-gl).g = 0.261E-02 g.g = 0.276E-02 gl.gl = 0.224E-02 g(Force) = 0.276E-02 g(Stress)= 0.000E+00 ortho =-0.597E-04 gamma = 1.16538 trial = 0.18060 opt step = 0.44424 (harmonic = 0.44424) maximal distance =0.00278183 next E = -504.790205 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3602928E-03 (-0.2103622E-01) number of electron 320.0000026 magnetization augmentation part 24.2938049 magnetization free energy = -0.499471766784E+03 energy without entropy= -0.499471766784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4097604E-03 (-0.4626820E-03) number of electron 320.0000026 magnetization augmentation part 24.2940548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0067 1.0067 free energy = -0.499472176544E+03 energy without entropy= -0.499472176544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3725379E-04 (-0.1162621E-04) number of electron 320.0000026 magnetization augmentation part 24.2939928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 0.9865 1.7593 free energy = -0.499472139290E+03 energy without entropy= -0.499472139290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5352798E-05 (-0.7347267E-05) number of electron 320.0000026 magnetization augmentation part 24.2939928 magnetization free energy = -0.499472133937E+03 energy without entropy= -0.499472133937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6453 2 -41.6453 3 -44.6106 4 -44.6106 5-100.0651 6 -96.0541 7-100.0651 8 -96.0541 9 -79.8331 10 -75.7223 11 -79.8331 12 -75.7223 13 -80.1679 14 -75.3289 15 -80.1679 16 -75.3289 17 -79.3923 18 -76.1880 19 -79.3923 20 -76.1880 21 -79.7530 22 -75.9499 23 -79.7530 24 -75.9499 25 -78.5520 26 -77.1018 27 -78.5520 28 -77.1018 29 -78.4102 30 -76.6798 31 -78.4102 32 -76.6798 33 -77.5569 34 -77.2974 35 -77.5569 36 -77.2974 37 -80.7539 38 -80.7284 39 -80.7539 40 -80.7284 41 -80.6984 42 -80.5719 43 -80.6984 44 -80.5719 45 -81.6418 46 -79.8857 47 -81.6418 48 -79.8857 49 -42.4883 50 -39.3626 51 -42.4883 52 -39.3626 53 -42.3265 54 -40.5808 55 -42.3265 56 -40.5808 57 -42.2851 58 -39.8535 59 -42.2851 60 -39.8535 61 -41.8611 62 -39.7934 63 -41.8611 64 -39.7934 65 -41.3899 66 -39.7318 67 -41.3899 68 -39.7318 69 -40.0303 70 -41.0239 71 -40.0303 72 -41.0239 73 -43.7585 74 -44.1649 75 -43.7585 76 -44.1649 77 -44.1124 78 -44.1163 79 -44.1124 80 -44.1163 81 -44.0276 82 -44.0872 83 -44.0276 84 -44.0872 85 -43.4395 86 -44.0448 87 -43.4395 88 -44.0448 89 -45.4872 90 -43.2767 91 -45.4872 92 -43.2767 93 -45.4653 94 -43.2259 95 -45.4653 96 -43.2259 E-fermi : -1.7170 XC(G=0): -4.2210 alpha+bet : -3.1374 Fermi energy: -1.7170131294 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5135 2.00000 2 -28.4956 2.00000 3 -26.3430 2.00000 4 -26.3335 2.00000 5 -25.7137 2.00000 6 -25.6165 2.00000 7 -25.5179 2.00000 8 -25.4364 2.00000 9 -25.4119 2.00000 10 -25.1811 2.00000 11 -25.0631 2.00000 12 -25.0151 2.00000 13 -24.6086 2.00000 14 -24.6015 2.00000 15 -24.4724 2.00000 16 -24.4502 2.00000 17 -24.3777 2.00000 18 -24.3598 2.00000 19 -24.3098 2.00000 20 -24.2949 2.00000 21 -24.1316 2.00000 22 -24.0308 2.00000 23 -23.3142 2.00000 24 -23.2895 2.00000 25 -23.1417 2.00000 26 -23.1399 2.00000 27 -22.1806 2.00000 28 -22.1805 2.00000 29 -21.8434 2.00000 30 -21.8345 2.00000 31 -21.6421 2.00000 32 -21.5581 2.00000 33 -21.3362 2.00000 34 -21.2230 2.00000 35 -20.4080 2.00000 36 -20.3427 2.00000 37 -20.3090 2.00000 38 -20.2818 2.00000 39 -20.1327 2.00000 40 -20.0555 2.00000 41 -14.8245 2.00000 42 -14.4318 2.00000 43 -14.1986 2.00000 44 -14.1755 2.00000 45 -13.8478 2.00000 46 -13.7210 2.00000 47 -13.4608 2.00000 48 -13.1259 2.00000 49 -12.9494 2.00000 50 -12.8304 2.00000 51 -12.8233 2.00000 52 -12.8093 2.00000 53 -12.5934 2.00000 54 -12.5605 2.00000 55 -12.0494 2.00000 56 -11.8410 2.00000 57 -11.7661 2.00000 58 -11.6292 2.00000 59 -11.5754 2.00000 60 -11.3258 2.00000 61 -11.2968 2.00000 62 -11.2118 2.00000 63 -11.0304 2.00000 64 -10.8441 2.00000 65 -10.8185 2.00000 66 -10.7212 2.00000 67 -10.7017 2.00000 68 -10.6893 2.00000 69 -10.5819 2.00000 70 -10.4732 2.00000 71 -10.3925 2.00000 72 -10.2348 2.00000 73 -10.1622 2.00000 74 -10.0662 2.00000 75 -10.0306 2.00000 76 -10.0185 2.00000 77 -9.9887 2.00000 78 -9.7775 2.00000 79 -9.7557 2.00000 80 -9.7432 2.00000 81 -9.7385 2.00000 82 -9.6314 2.00000 83 -9.6017 2.00000 84 -9.5121 2.00000 85 -9.1794 2.00000 86 -8.8809 2.00000 87 -8.7411 2.00000 88 -8.6873 2.00000 89 -8.4989 2.00000 90 -8.4824 2.00000 91 -8.4804 2.00000 92 -8.3542 2.00000 93 -8.3490 2.00000 94 -8.3086 2.00000 95 -8.2069 2.00000 96 -8.1706 2.00000 97 -8.0943 2.00000 98 -8.0883 2.00000 99 -7.9603 2.00000 100 -7.9560 2.00000 101 -7.8981 2.00000 102 -7.8966 2.00000 103 -7.8844 2.00000 104 -7.8620 2.00000 105 -7.8146 2.00000 106 -7.8101 2.00000 107 -7.7456 2.00000 108 -7.7292 2.00000 109 -7.7096 2.00000 110 -7.5231 2.00000 111 -7.5066 2.00000 112 -7.4791 2.00000 113 -7.4539 2.00000 114 -7.3176 2.00000 115 -7.1594 2.00000 116 -6.9449 2.00000 117 -6.8190 2.00000 118 -6.7906 2.00000 119 -6.7883 2.00000 120 -6.7378 2.00000 121 -6.7071 2.00000 122 -6.6697 2.00000 123 -6.5041 2.00000 124 -6.4999 2.00000 125 -6.3384 2.00000 126 -6.3350 2.00000 127 -6.2269 2.00000 128 -6.2119 2.00000 129 -6.1661 2.00000 130 -6.0734 2.00000 131 -6.0277 2.00000 132 -5.9682 2.00000 133 -5.3828 2.00000 134 -5.3178 2.00000 135 -5.3105 2.00000 136 -5.2084 2.00000 137 -5.0414 2.00000 138 -4.9784 2.00000 139 -4.8591 2.00000 140 -4.7804 2.00000 141 -4.5106 2.00000 142 -4.4969 2.00000 143 -4.4471 2.00000 144 -4.2966 2.00000 145 -4.2869 2.00000 146 -4.1694 2.00000 147 -3.9470 2.00000 148 -3.9240 2.00000 149 -3.8337 2.00000 150 -3.8283 2.00000 151 -3.7247 2.00000 152 -3.7066 2.00000 153 -3.5956 2.00000 154 -3.4494 2.00000 155 -2.4797 2.00000 156 -2.4160 2.00000 157 -2.2711 2.00000 158 -2.1678 2.00000 159 -1.9725 2.00000 160 -1.9493 2.00000 161 -1.4917 0.00000 162 -0.2660 0.00000 163 0.0143 0.00000 164 0.3808 0.00000 165 1.0322 0.00000 166 1.2636 0.00000 167 1.5418 0.00000 168 1.8509 0.00000 169 1.9735 0.00000 170 1.9971 0.00000 171 2.0028 0.00000 172 2.2706 0.00000 173 2.4684 0.00000 174 2.5046 0.00000 175 2.7048 0.00000 176 2.7926 0.00000 177 2.8895 0.00000 178 2.9537 0.00000 179 3.0024 0.00000 180 3.0273 0.00000 181 3.0332 0.00000 182 3.1908 0.00000 183 3.2253 0.00000 184 3.3075 0.00000 185 3.4146 0.00000 186 3.4952 0.00000 187 3.5525 0.00000 188 3.7603 0.00000 189 3.7677 0.00000 190 3.8116 0.00000 191 3.8154 0.00000 192 3.9544 0.00000 193 4.1392 0.00000 194 4.1459 0.00000 195 4.1497 0.00000 196 4.2244 0.00000 197 4.2868 0.00000 198 4.4834 0.00000 199 4.5219 0.00000 200 4.6050 0.00000 201 4.7412 0.00000 202 4.9912 0.00000 203 5.0025 0.00000 204 5.0602 0.00000 205 5.1767 0.00000 206 5.2499 0.00000 207 5.2792 0.00000 208 5.3137 0.00000 209 5.3336 0.00000 210 5.3648 0.00000 211 5.4773 0.00000 212 5.5147 0.00000 213 5.5529 0.00000 214 5.5818 0.00000 215 5.6476 0.00000 216 5.6587 0.00000 217 5.7672 0.00000 218 5.7933 0.00000 219 5.7989 0.00000 220 5.8756 0.00000 221 5.8865 0.00000 222 5.9701 0.00000 223 5.9937 0.00000 224 6.0780 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5069 2.00000 2 -28.4979 2.00000 3 -26.3402 2.00000 4 -26.3354 2.00000 5 -25.6949 2.00000 6 -25.6484 2.00000 7 -25.4944 2.00000 8 -25.4554 2.00000 9 -25.3648 2.00000 10 -25.2503 2.00000 11 -25.0552 2.00000 12 -25.0324 2.00000 13 -24.6643 2.00000 14 -24.6522 2.00000 15 -24.4660 2.00000 16 -24.4549 2.00000 17 -24.4207 2.00000 18 -24.4068 2.00000 19 -24.2003 2.00000 20 -24.1698 2.00000 21 -24.1093 2.00000 22 -24.0339 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-0.005739 0.002116 0.000421 3.24653 8.19946 19.00937 -0.010915 -0.000307 -0.001424 3.82953 1.49940 12.63408 0.029250 0.012309 0.010007 6.85176 3.24916 19.00937 -0.010915 -0.000307 -0.001424 0.22429 6.44970 12.63408 0.029250 0.012309 0.010007 0.88818 2.46567 18.78554 -0.027344 -0.016217 0.013151 6.33525 7.37675 12.29361 -0.024568 0.016910 -0.005891 4.49342 7.41596 18.78554 -0.027344 -0.016217 0.013151 2.73001 2.42646 12.29361 -0.024568 0.016910 -0.005891 3.32682 8.74179 20.48279 -0.005853 -0.018203 0.031984 3.92313 0.33031 11.79514 0.004134 -0.030788 -0.013845 6.93206 3.79150 20.48279 -0.005853 -0.018203 0.031984 0.31790 5.28061 11.79514 0.004134 -0.030788 -0.013845 3.11400 9.35164 18.14833 -0.008385 0.033856 -0.039952 3.57749 0.99946 14.10790 -0.001641 -0.005200 0.017969 6.71923 4.40134 18.14833 -0.008385 0.033856 -0.039952 -0.02775 5.94976 14.10790 -0.001641 -0.005200 0.017969 2.08275 7.28184 18.94441 0.048784 0.001352 0.014917 5.12764 2.27199 12.70519 0.008177 0.000263 0.004687 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5.01359 20.46155 0.000309 0.002383 -0.006432 5.69713 3.25035 21.56485 -0.021184 0.002883 -0.000649 0.95589 4.96304 20.54403 -0.002546 0.003584 -0.003691 0.99294 3.22222 21.56168 0.012611 -0.002921 0.003552 4.56112 0.01275 20.54403 -0.002546 0.003584 -0.003691 4.59817 8.17251 21.56168 0.012611 -0.002921 0.003552 1.93354 6.10321 19.94901 -0.010317 -0.007394 0.002249 1.84599 1.97151 21.70737 0.001978 0.024431 -0.001211 5.53878 1.15291 19.94901 -0.010317 -0.007394 0.002249 5.45122 6.92180 21.70737 0.001978 0.024431 -0.001211 2.75144 5.81059 23.36524 -0.004766 0.008606 -0.007540 2.48999 3.18351 18.88722 -0.004971 0.001310 0.001353 6.35668 0.86030 23.36524 -0.004766 0.008606 -0.007540 6.09522 8.13381 18.88722 -0.004971 0.001310 0.001353 -0.18157 9.44840 23.88323 -0.015022 0.012092 -0.004677 0.49232 7.99326 18.90878 -0.000814 -0.002206 -0.002214 3.42367 4.49811 23.88323 -0.015022 0.012092 -0.004677 4.09755 3.04296 18.90878 -0.000814 -0.002206 -0.002214 ----------------------------------------------------------------------------------- total drift: -0.017761 -0.005081 -0.013923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7903380520 eV energy without entropy= -504.7903380520 energy(sigma->0) = -504.79033805 d Force = 0.2450950E-03[ 0.688E-04, 0.421E-03] d Energy = 0.3169946E-03-0.719E-04 d Force =-0.6346489E+01[-0.635E+01,-0.635E+01] d Ewald =-0.6346489E+01 0.554E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4584398E-04 (-0.5322272E-02) number of electron 320.0000026 magnetization augmentation part 24.2930964 magnetization free energy = -0.499472185134E+03 energy without entropy= -0.499472185134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1096210E-03 (-0.1331349E-03) number of electron 320.0000026 magnetization augmentation part 24.2938086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 1.1408 free energy = -0.499472294755E+03 energy without entropy= -0.499472294755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1211760E-04 (-0.4776346E-05) number of electron 320.0000026 magnetization augmentation part 24.2932918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 1.0117 1.8858 free energy = -0.499472282638E+03 energy without entropy= -0.499472282638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9701034E-07 (-0.2183029E-05) number of electron 320.0000026 magnetization augmentation part 24.2932918 magnetization free energy = -0.499472282735E+03 energy without entropy= -0.499472282735E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6445 2 -41.6445 3 -44.6104 4 -44.6104 5-100.0640 6 -96.0575 7-100.0640 8 -96.0575 9 -79.8324 10 -75.7232 11 -79.8324 12 -75.7232 13 -80.1635 14 -75.3312 15 -80.1635 16 -75.3312 17 -79.3900 18 -76.1893 19 -79.3900 20 -76.1893 21 -79.7551 22 -75.9557 23 -79.7551 24 -75.9557 25 -78.5500 26 -77.1018 27 -78.5500 28 -77.1018 29 -78.4103 30 -76.6795 31 -78.4103 32 -76.6795 33 -77.5552 34 -77.2977 35 -77.5552 36 -77.2977 37 -80.7523 38 -80.7284 39 -80.7523 40 -80.7284 41 -80.6975 42 -80.5712 43 -80.6975 44 -80.5712 45 -81.6406 46 -79.8857 47 -81.6406 48 -79.8857 49 -42.4851 50 -39.3645 51 -42.4851 52 -39.3645 53 -42.3244 54 -40.5772 55 -42.3244 56 -40.5772 57 -42.2794 58 -39.8529 59 -42.2794 60 -39.8529 61 -41.8636 62 -39.7937 63 -41.8636 64 -39.7937 65 -41.3905 66 -39.7319 67 -41.3905 68 -39.7319 69 -40.0258 70 -41.0275 71 -40.0258 72 -41.0275 73 -43.7561 74 -44.1657 75 -43.7561 76 -44.1657 77 -44.1117 78 -44.1186 79 -44.1117 80 -44.1186 81 -44.0253 82 -44.0891 83 -44.0253 84 -44.0891 85 -43.4442 86 -44.0487 87 -43.4442 88 -44.0487 89 -45.4835 90 -43.2767 91 -45.4835 92 -43.2767 93 -45.4673 94 -43.2251 95 -45.4673 96 -43.2251 E-fermi : -1.7167 XC(G=0): -4.2224 alpha+bet : -3.1374 Fermi energy: -1.7166665909 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5117 2.00000 2 -28.4937 2.00000 3 -26.3421 2.00000 4 -26.3325 2.00000 5 -25.7142 2.00000 6 -25.6173 2.00000 7 -25.5176 2.00000 8 -25.4369 2.00000 9 -25.4129 2.00000 10 -25.1821 2.00000 11 -25.0640 2.00000 12 -25.0163 2.00000 13 -24.6073 2.00000 14 -24.6003 2.00000 15 -24.4701 2.00000 16 -24.4479 2.00000 17 -24.3780 2.00000 18 -24.3590 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170 1.9979 0.00000 171 2.0033 0.00000 172 2.2717 0.00000 173 2.4693 0.00000 174 2.5058 0.00000 175 2.7043 0.00000 176 2.7931 0.00000 177 2.8896 0.00000 178 2.9551 0.00000 179 3.0012 0.00000 180 3.0268 0.00000 181 3.0343 0.00000 182 3.1922 0.00000 183 3.2264 0.00000 184 3.3083 0.00000 185 3.4162 0.00000 186 3.4947 0.00000 187 3.5541 0.00000 188 3.7613 0.00000 189 3.7668 0.00000 190 3.8124 0.00000 191 3.8166 0.00000 192 3.9546 0.00000 193 4.1406 0.00000 194 4.1442 0.00000 195 4.1505 0.00000 196 4.2253 0.00000 197 4.2881 0.00000 198 4.4825 0.00000 199 4.5252 0.00000 200 4.6052 0.00000 201 4.7404 0.00000 202 4.9917 0.00000 203 5.0033 0.00000 204 5.0613 0.00000 205 5.1748 0.00000 206 5.2510 0.00000 207 5.2801 0.00000 208 5.3131 0.00000 209 5.3334 0.00000 210 5.3651 0.00000 211 5.4783 0.00000 212 5.5148 0.00000 213 5.5533 0.00000 214 5.5820 0.00000 215 5.6466 0.00000 216 5.6577 0.00000 217 5.7672 0.00000 218 5.7942 0.00000 219 5.8001 0.00000 220 5.8770 0.00000 221 5.8864 0.00000 222 5.9687 0.00000 223 5.9931 0.00000 224 6.0779 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5051 2.00000 2 -28.4961 2.00000 3 -26.3393 2.00000 4 -26.3345 2.00000 5 -25.6954 2.00000 6 -25.6491 2.00000 7 -25.4945 2.00000 8 -25.4558 2.00000 9 -25.3657 2.00000 10 -25.2511 2.00000 11 -25.0563 2.00000 12 -25.0336 2.00000 13 -24.6642 2.00000 14 -24.6520 2.00000 15 -24.4637 2.00000 16 -24.4526 2.00000 17 -24.4191 2.00000 18 -24.4052 2.00000 19 -24.1996 2.00000 20 -24.1704 2.00000 21 -24.1049 2.00000 22 -24.0309 2.00000 23 -23.3070 2.00000 24 -23.2945 2.00000 25 -23.1398 2.00000 26 -23.1389 2.00000 27 -22.1758 2.00000 28 -22.1754 2.00000 29 -21.8726 2.00000 30 -21.8715 2.00000 31 -21.5964 2.00000 32 -21.5543 2.00000 33 -21.2988 2.00000 34 -21.2451 2.00000 35 -20.3874 2.00000 36 -20.3496 2.00000 37 -20.3159 2.00000 38 -20.3066 2.00000 39 -20.1063 2.00000 40 -20.0684 2.00000 41 -14.7977 2.00000 42 -14.6226 2.00000 43 -14.1924 2.00000 44 -14.1803 2.00000 45 -13.8532 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2.00000 97 -8.0968 2.00000 98 -8.0966 2.00000 99 -8.0457 2.00000 100 -8.0177 2.00000 101 -8.0037 2.00000 102 -7.9647 2.00000 103 -7.9268 2.00000 104 -7.8255 2.00000 105 -7.8097 2.00000 106 -7.7575 2.00000 107 -7.7465 2.00000 108 -7.6917 2.00000 109 -7.6433 2.00000 110 -7.5468 2.00000 111 -7.4980 2.00000 112 -7.4899 2.00000 113 -7.4537 2.00000 114 -7.4432 2.00000 115 -7.0916 2.00000 116 -7.0431 2.00000 117 -6.8440 2.00000 118 -6.8297 2.00000 119 -6.7378 2.00000 120 -6.7111 2.00000 121 -6.6908 2.00000 122 -6.6461 2.00000 123 -6.4275 2.00000 124 -6.4251 2.00000 125 -6.3460 2.00000 126 -6.3316 2.00000 127 -6.2974 2.00000 128 -6.1858 2.00000 129 -6.1839 2.00000 130 -6.1630 2.00000 131 -6.0818 2.00000 132 -6.0622 2.00000 133 -5.3871 2.00000 134 -5.3541 2.00000 135 -5.3014 2.00000 136 -5.2167 2.00000 137 -5.0146 2.00000 138 -4.9786 2.00000 139 -4.8380 2.00000 140 -4.8070 2.00000 141 -4.5142 2.00000 142 -4.5108 2.00000 143 -4.3859 2.00000 144 -4.3292 2.00000 145 -4.2927 2.00000 146 -4.2446 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-0.007786 5.45096 6.92203 21.70738 0.001616 0.008709 -0.005555 2.75114 5.81138 23.36454 0.002261 0.001558 -0.009803 2.48973 3.18360 18.88708 -0.006983 0.000727 0.000083 6.35638 0.86108 23.36454 0.002261 0.001558 -0.009803 6.09496 8.13389 18.88708 -0.006983 0.000727 0.000083 -0.18283 9.44895 23.88314 -0.015488 0.003526 0.005309 0.49209 7.99343 18.90870 -0.004787 -0.000843 -0.000768 3.42240 4.49866 23.88314 -0.015488 0.003526 0.005309 4.09733 3.04314 18.90870 -0.004787 -0.000843 -0.000768 ----------------------------------------------------------------------------------- total drift: -0.010850 -0.001048 -0.003950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7907537688 eV energy without entropy= -504.7907537687 energy(sigma->0) = -504.79075377 d Force = 0.3923602E-03[ 0.284E-03, 0.501E-03] d Energy = 0.4157168E-03-0.234E-04 d Force =-0.2171940E+01[-0.217E+01,-0.217E+01] d Ewald =-0.2171939E+01-0.578E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000416 1 .order -0.000392 -0.000501 -0.000284 (g-gl).g = 0.130E-02 g.g = 0.202E-02 gl.gl = 0.276E-02 g(Force) = 0.202E-02 g(Stress)= 0.000E+00 ortho = 0.261E-03 gamma = 0.47168 trial = 0.23333 opt step = 0.53883 (harmonic = 0.53883) maximal distance =0.00181523 next E = -504.790916 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3131992E-03 (-0.9113015E-02) number of electron 320.0000026 magnetization augmentation part 24.2922990 magnetization free energy = -0.499471969438E+03 energy without entropy= -0.499471969438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1859352E-03 (-0.2261962E-03) number of electron 320.0000026 magnetization augmentation part 24.2932574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 1.1546 free energy = -0.499472155374E+03 energy without entropy= -0.499472155374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2036674E-04 (-0.7785150E-05) number of electron 320.0000026 magnetization augmentation part 24.2925660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 1.0084 1.9055 free energy = -0.499472135007E+03 energy without entropy= -0.499472135007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4695175E-06 (-0.3612169E-05) number of electron 320.0000026 magnetization augmentation part 24.2925660 magnetization free energy = -0.499472134537E+03 energy without entropy= -0.499472134537E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6436 2 -41.6436 3 -44.6107 4 -44.6107 5-100.0627 6 -96.0613 7-100.0627 8 -96.0613 9 -79.8313 10 -75.7249 11 -79.8313 12 -75.7249 13 -80.1585 14 -75.3338 15 -80.1585 16 -75.3338 17 -79.3881 18 -76.1906 19 -79.3881 20 -76.1906 21 -79.7569 22 -75.9614 23 -79.7569 24 -75.9614 25 -78.5477 26 -77.1015 27 -78.5477 28 -77.1015 29 -78.4098 30 -76.6790 31 -78.4098 32 -76.6790 33 -77.5531 34 -77.2976 35 -77.5531 36 -77.2976 37 -80.7504 38 -80.7285 39 -80.7504 40 -80.7285 41 -80.6973 42 -80.5711 43 -80.6973 44 -80.5711 45 -81.6399 46 -79.8859 47 -81.6399 48 -79.8859 49 -42.4810 50 -39.3665 51 -42.4810 52 -39.3665 53 -42.3220 54 -40.5722 55 -42.3220 56 -40.5722 57 -42.2720 58 -39.8522 59 -42.2720 60 -39.8522 61 -41.8671 62 -39.7940 63 -41.8671 64 -39.7940 65 -41.3915 66 -39.7321 67 -41.3915 68 -39.7321 69 -40.0200 70 -41.0326 71 -40.0200 72 -41.0326 73 -43.7531 74 -44.1671 75 -43.7531 76 -44.1671 77 -44.1109 78 -44.1221 79 -44.1109 80 -44.1221 81 -44.0227 82 -44.0921 83 -44.0227 84 -44.0921 85 -43.4508 86 -44.0544 87 -43.4508 88 -44.0544 89 -45.4792 90 -43.2772 91 -45.4792 92 -43.2772 93 -45.4708 94 -43.2244 95 -45.4708 96 -43.2244 E-fermi : -1.7162 XC(G=0): -4.2223 alpha+bet : -3.1374 Fermi energy: -1.7161619213 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5096 2.00000 2 -28.4916 2.00000 3 -26.3416 2.00000 4 -26.3320 2.00000 5 -25.7153 2.00000 6 -25.6188 2.00000 7 -25.5176 2.00000 8 -25.4380 2.00000 9 -25.4147 2.00000 10 -25.1837 2.00000 11 -25.0657 2.00000 12 -25.0184 2.00000 13 -24.6059 2.00000 14 -24.5992 2.00000 15 -24.4665 2.00000 16 -24.4443 2.00000 17 -24.3786 2.00000 18 -24.3583 2.00000 19 -24.3106 2.00000 20 -24.2956 2.00000 21 -24.1206 2.00000 22 -24.0222 2.00000 23 -23.3091 2.00000 24 -23.2843 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----------------------------------------------------------------------------------------------- 0.164E+01 0.286E+02 0.157E+03 0.462E-12 -.348E-12 -.165E-11 -.168E+01 -.286E+02 -.157E+03 0.198E-01 -.850E-02 -.742E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99549 9.76818 15.14309 -0.005406 -0.003816 0.000521 3.39026 4.81788 15.14309 -0.005406 -0.003816 0.000521 6.94522 9.14230 21.22534 -0.007146 0.002962 0.002685 3.33999 4.19201 21.22534 -0.007146 0.002962 0.002685 3.24591 8.19924 19.00903 0.018062 0.052309 0.009836 3.83094 1.49950 12.63423 -0.006915 -0.010792 -0.002251 6.85114 3.24895 19.00903 0.018062 0.052309 0.009836 0.22570 6.44979 12.63423 -0.006915 -0.010792 -0.002251 0.88749 2.46526 18.78567 -0.021837 -0.013648 0.007742 6.33555 7.37705 12.29362 0.021071 -0.017545 -0.001140 4.49273 7.41555 18.78567 -0.021837 -0.013648 0.007742 2.73031 2.42676 12.29362 0.021071 -0.017545 -0.001140 3.32659 8.74146 20.48349 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9.52865 13.91427 0.007402 0.008134 -0.005503 0.53171 7.70808 15.89768 -0.012951 -0.011957 -0.007348 6.72860 1.87621 14.63743 -0.019616 -0.013767 -0.001418 4.13695 2.75779 15.89768 -0.012951 -0.011957 -0.007348 3.12337 6.82650 14.63743 -0.019616 -0.013767 -0.001418 1.26736 0.59193 20.65641 -0.008967 0.008394 -0.002272 1.24741 7.88159 21.99387 -0.010138 -0.009328 0.006202 4.87260 5.54223 20.65641 -0.008967 0.008394 -0.002272 4.85264 2.93129 21.99387 -0.010138 -0.009328 0.006202 1.76522 5.50823 20.76092 -0.006135 -0.020210 0.019497 1.83926 2.92248 21.98727 0.006665 0.007534 0.009167 5.37045 0.55793 20.76092 -0.006135 -0.020210 0.019497 5.44450 7.87277 21.98727 0.006665 0.007534 0.009167 3.41926 5.13782 23.14987 -0.019235 0.025630 -0.016831 3.30894 3.38459 19.39664 0.010220 0.000340 -0.001619 7.02449 0.18753 23.14987 -0.019235 0.025630 -0.016831 6.91417 8.33488 19.39664 0.010220 0.000340 -0.001619 0.93347 1.35395 17.18662 0.000535 -0.004221 -0.006969 5.78380 8.23713 13.35877 0.004690 -0.000689 0.004079 4.53870 6.30425 17.18662 0.000535 -0.004221 -0.006969 2.17856 3.28684 13.35877 0.004690 -0.000689 0.004079 1.84416 0.09900 16.99999 0.007039 -0.000491 0.003485 4.76667 9.42215 13.87977 0.017275 -0.014470 0.005074 5.44940 5.04930 16.99999 0.007039 -0.000491 0.003485 1.16143 4.47186 13.87977 0.017275 -0.014470 0.005074 1.12060 4.59443 16.26013 0.020824 0.014475 0.005707 5.76641 5.11479 13.93890 0.000262 0.004732 0.000399 4.72584 9.54472 16.26013 0.020824 0.014475 0.005707 2.16117 0.16449 13.93890 0.000262 0.004732 0.000399 1.47267 6.06276 16.54912 -0.003697 0.008014 -0.000440 5.01293 3.82353 13.26155 0.001760 0.001242 -0.002925 5.07791 1.11247 16.54912 -0.003697 0.008014 -0.000440 1.40769 8.77382 13.26155 0.001760 0.001242 -0.002925 1.42154 7.88690 15.51331 0.012433 0.001507 -0.000265 6.12054 1.98572 13.80078 0.006490 -0.000361 0.011952 5.02677 2.93660 15.51331 0.012433 0.001507 -0.000265 2.51530 6.93602 13.80078 0.006490 -0.000361 0.011952 0.17660 7.02939 15.18794 0.009909 0.004949 0.008963 0.34983 2.35329 14.42240 0.018452 0.010847 0.000287 3.78183 2.07910 15.18794 0.009909 0.004949 0.008963 3.95507 7.30359 14.42240 0.018452 0.010847 0.000287 1.11320 1.18315 19.85671 0.005617 -0.000038 0.010709 1.21289 6.94899 21.64869 -0.008143 -0.002560 0.002479 4.71843 6.13344 19.85671 0.005617 -0.000038 0.010709 4.81813 1.99870 21.64869 -0.008143 -0.002560 0.002479 2.08874 0.06302 20.46164 0.009844 -0.004057 -0.007408 2.09086 8.20064 21.56538 0.004304 0.010840 -0.013454 5.69398 5.01332 20.46164 0.009844 -0.004057 -0.007408 5.69609 3.25035 21.56538 0.004304 0.010840 -0.013454 0.95528 4.96331 20.54367 0.000212 0.004357 -0.004496 0.99261 3.22212 21.56171 -0.015063 0.004714 -0.010820 4.56052 0.01302 20.54367 0.000212 0.004357 -0.004496 4.59785 8.17242 21.56171 -0.015063 0.004714 -0.010820 1.93272 6.10297 19.94840 -0.004619 0.007106 -0.020941 1.84538 1.97204 21.70738 0.001308 -0.011846 -0.011199 5.53795 1.15267 19.94840 -0.004619 0.007106 -0.020941 5.45062 6.92233 21.70738 0.001308 -0.011846 -0.011199 2.75075 5.81241 23.36362 0.011697 -0.007789 -0.012488 2.48939 3.18371 18.88691 -0.009599 -0.000081 -0.001508 6.35598 0.86211 23.36362 0.011697 -0.007789 -0.012488 6.09462 8.13400 18.88691 -0.009599 -0.000081 -0.001508 -0.18449 9.44968 23.88303 -0.015589 -0.007670 0.018407 0.49179 7.99366 18.90858 -0.009798 0.000982 0.001322 3.42074 4.49938 23.88303 -0.015589 -0.007670 0.018407 4.09703 3.04337 18.90858 -0.009798 0.000982 0.001322 ----------------------------------------------------------------------------------- total drift: -0.013737 -0.000907 -0.004498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7909551412 eV energy without entropy= -504.7909551412 energy(sigma->0) = -504.79095514 d Force = 0.1736124E-03[-0.245E-04, 0.372E-03] d Energy = 0.2013724E-03-0.278E-04 d Force =-0.2844942E+01[-0.285E+01,-0.284E+01] d Ewald =-0.2844941E+01-0.453E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8777060E-05 (-0.6092117E-02) number of electron 320.0000026 magnetization augmentation part 24.2921074 magnetization free energy = -0.499472126230E+03 energy without entropy= -0.499472126230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1100150E-03 (-0.1336220E-03) number of electron 320.0000026 magnetization augmentation part 24.2924872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8913 0.8913 free energy = -0.499472236245E+03 energy without entropy= -0.499472236245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8471994E-05 (-0.3929017E-05) number of electron 320.0000026 magnetization augmentation part 24.2924872 magnetization free energy = -0.499472227773E+03 energy without entropy= -0.499472227773E+03 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----------------------------------------------------------------------------------------------- 0.171E+01 0.282E+02 0.157E+03 0.213E-13 -.711E-14 0.248E-11 -.168E+01 -.283E+02 -.157E+03 -.377E-01 0.586E-01 -.140E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99573 9.76787 15.14304 -0.003807 -0.003098 0.001713 3.39049 4.81757 15.14304 -0.003807 -0.003098 0.001713 6.94492 9.14231 21.22524 -0.007369 0.002730 0.003294 3.33968 4.19202 21.22524 -0.007369 0.002730 0.003294 3.24583 8.19972 19.00899 0.014371 0.033605 0.014709 3.83149 1.49942 12.63427 -0.011819 -0.008555 0.004300 6.85107 3.24943 19.00899 0.014371 0.033605 0.014709 0.22626 6.44972 12.63427 -0.011819 -0.008555 0.004300 0.88694 2.46492 18.78581 -0.015100 -0.005835 0.005265 6.33592 7.37699 12.29361 0.027031 -0.021387 -0.001579 4.49217 7.41522 18.78581 -0.015100 -0.005835 0.005265 2.73068 2.42670 12.29361 0.027031 -0.021387 -0.001579 3.32641 8.74113 20.48385 -0.007072 -0.008629 -0.003330 3.92507 0.32884 11.79560 0.004719 0.021228 0.019924 6.93164 3.79084 20.48385 -0.007072 -0.008629 -0.003330 0.31984 5.27914 11.79560 0.004719 0.021228 0.019924 3.11358 9.35240 18.14733 -0.001020 0.000547 -0.005112 3.57862 0.99922 14.10932 0.009862 0.007799 -0.013723 6.71881 4.40211 18.14733 -0.001020 0.000547 -0.005112 -0.02662 5.94952 14.10932 0.009862 0.007799 -0.013723 2.08319 7.28226 18.94487 0.004108 -0.006092 -0.000311 5.12967 2.27224 12.70591 -0.005907 -0.009512 -0.000809 5.68843 2.33196 18.94487 0.004108 -0.006092 -0.000311 1.52443 7.22254 12.70591 -0.005907 -0.009512 -0.000809 1.11278 0.60270 16.59368 0.005220 0.003224 0.004386 5.45166 8.77710 14.19189 -0.010391 0.009000 -0.002511 4.71801 5.55300 16.59368 0.005220 0.003224 0.004386 1.84643 3.82681 14.19189 -0.010391 0.009000 -0.002511 1.84081 5.14768 16.61883 -0.008141 -0.022692 -0.000805 4.92005 4.57878 13.91393 0.004685 0.005383 -0.007377 5.44604 0.19738 16.61883 -0.008141 -0.022692 -0.000805 1.31481 9.52908 13.91393 0.004685 0.005383 -0.007377 0.53206 7.70822 15.89780 -0.008580 -0.010464 -0.009072 6.72865 1.87611 14.63770 -0.010382 -0.011413 0.003086 4.13730 2.75793 15.89780 -0.008580 -0.010464 -0.009072 3.12341 6.82641 14.63770 -0.010382 -0.011413 0.003086 1.26717 0.59180 20.65649 -0.003493 0.003489 -0.001840 1.24715 7.88135 21.99393 -0.012914 -0.003457 0.008671 4.87241 5.54210 20.65649 -0.003493 0.003489 -0.001840 4.85239 2.93105 21.99393 -0.012914 -0.003457 0.008671 1.76504 5.50822 20.76047 -0.006959 -0.019803 0.018618 1.83882 2.92238 21.98725 0.008609 0.013691 0.011266 5.37027 0.55793 20.76047 -0.006959 -0.019803 0.018618 5.44406 7.87267 21.98725 0.008609 0.013691 0.011266 3.41857 5.13824 23.14958 -0.012054 0.009792 -0.010377 3.30868 3.38475 19.39651 0.001696 0.000544 -0.002341 7.02380 0.18795 23.14958 -0.012054 0.009792 -0.010377 6.91392 8.33504 19.39651 0.001696 0.000544 -0.002341 0.93338 1.35411 17.18640 0.000333 -0.004259 -0.006505 5.78416 8.23688 13.35895 0.005719 -0.002863 0.000849 4.53862 6.30441 17.18640 0.000333 -0.004259 -0.006505 2.17893 3.28658 13.35895 0.005719 -0.002863 0.000849 1.84429 0.09919 17.00038 0.004772 0.000706 0.002019 4.76708 9.42177 13.87964 0.015022 -0.012521 0.004270 5.44953 5.04948 17.00038 0.004772 0.000706 0.002019 1.16184 4.47148 13.87964 0.015022 -0.012521 0.004270 1.12094 4.59416 16.26005 0.016384 0.011285 0.003600 5.76666 5.11501 13.93884 0.001882 0.005366 0.000493 4.72617 9.54446 16.26005 0.016384 0.011285 0.003600 2.16143 0.16471 13.93884 0.001882 0.005366 0.000493 1.47304 6.06239 16.54935 -0.002285 0.004440 -0.000008 5.01320 3.82362 13.26149 0.002257 0.003871 -0.001293 5.07827 1.11209 16.54935 -0.002285 0.004440 -0.000008 1.40796 8.77392 13.26149 0.002257 0.003871 -0.001293 1.42209 7.88677 15.51355 0.008972 0.000747 0.001435 6.12075 1.98564 13.80116 0.004929 0.000417 0.008471 5.02732 2.93647 15.51355 0.008972 0.000747 0.001435 2.51551 6.93593 13.80116 0.004929 0.000417 0.008471 0.17697 7.02943 15.18803 0.010029 0.004687 0.009264 0.35003 2.35329 14.42283 0.012917 0.007545 0.001139 3.78221 2.07914 15.18803 0.010029 0.004687 0.009264 3.95526 7.30359 14.42283 0.012917 0.007545 0.001139 1.11310 1.18303 19.85688 0.003631 0.001724 0.008644 1.21260 6.94898 21.64859 -0.007436 -0.007496 0.000007 4.71834 6.13333 19.85688 0.003631 0.001724 0.008644 4.81784 1.99869 21.64859 -0.007436 -0.007496 0.000007 2.08867 0.06285 20.46160 0.005144 -0.001341 -0.004991 2.09044 8.20077 21.56546 0.005341 0.009319 -0.014076 5.69391 5.01315 20.46160 0.005144 -0.001341 -0.004991 5.69567 3.25047 21.56546 0.005341 0.009319 -0.014076 0.95501 4.96349 20.54345 -0.000885 0.002681 -0.003697 0.99230 3.22213 21.56161 -0.016828 0.004698 -0.011811 4.56025 0.01319 20.54345 -0.000885 0.002681 -0.003697 4.59754 8.17243 21.56161 -0.016828 0.004698 -0.011811 1.93230 6.10294 19.94790 -0.002263 0.008613 -0.020525 1.84513 1.97214 21.70727 0.000887 -0.018102 -0.012530 5.53753 1.15264 19.94790 -0.002263 0.008613 -0.020525 5.45036 6.92244 21.70727 0.000887 -0.018102 -0.012530 2.75057 5.81313 23.36276 0.002922 0.000920 -0.009668 2.48901 3.18379 18.88675 -0.005668 0.000267 0.001087 6.35580 0.86284 23.36276 0.002922 0.000920 -0.009668 6.09425 8.13409 18.88675 -0.005668 0.000267 0.001087 -0.18597 9.45016 23.88315 -0.015062 0.000230 0.008935 0.49145 7.99386 18.90851 -0.006006 -0.001033 -0.001154 3.41926 4.49987 23.88315 -0.015062 0.000230 0.008935 4.09669 3.04356 18.90851 -0.006006 -0.001033 -0.001154 ----------------------------------------------------------------------------------- total drift: -0.005649 0.003236 -0.004817 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7912909055 eV energy without entropy= -504.7912909055 energy(sigma->0) = -504.79129091 d Force = 0.3245178E-03[ 0.281E-03, 0.368E-03] d Energy = 0.3357643E-03-0.112E-04 d Force =-0.2499501E+01[-0.250E+01,-0.250E+01] d Ewald =-0.2499501E+01-0.119E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000336 1 .order -0.000325 -0.000368 -0.000281 (g-gl).g = 0.212E-02 g.g = 0.168E-02 gl.gl = 0.202E-02 g(Force) = 0.168E-02 g(Stress)= 0.000E+00 ortho =-0.803E-04 gamma = 1.04825 trial = 0.23014 opt step = 0.92056 (harmonic = 0.97179) maximal distance =0.00290494 next E = -504.791732 (d E = -0.00078) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1249845E-02 (-0.5440455E-01) number of electron 320.0000026 magnetization augmentation part 24.2909264 magnetization free energy = -0.499470986399E+03 energy without entropy= -0.499470986399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9217068E-03 (-0.1146563E-02) number of electron 320.0000026 magnetization augmentation part 24.2919862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 0.8916 free energy = -0.499471908106E+03 energy without entropy= -0.499471908106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6693019E-04 (-0.3325669E-04) number of electron 320.0000026 magnetization augmentation part 24.2914474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 0.9939 1.8440 free energy = -0.499471841176E+03 energy without entropy= -0.499471841176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1391645E-04 (-0.2866409E-04) number of electron 320.0000026 magnetization augmentation part 24.2911552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 2.1926 0.8978 0.8978 free energy = -0.499471827260E+03 energy without entropy= -0.499471827260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4351707E-05 (-0.5245872E-05) number of electron 320.0000026 magnetization augmentation part 24.2911552 magnetization free energy = -0.499471822908E+03 energy without entropy= -0.499471822908E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6446 2 -41.6446 3 -44.6100 4 -44.6100 5-100.0627 6 -96.0658 7-100.0627 8 -96.0658 9 -79.8252 10 -75.7272 11 -79.8252 12 -75.7272 13 -80.1591 14 -75.3433 15 -80.1591 16 -75.3433 17 -79.4026 18 -76.1875 19 -79.4026 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289008 Edisp (eV): -5.31979 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 78908.70888 79344.17106-85848.12672 -391.50139 375.87741 330.38101 Hartree 83699.32109 84046.72656-78085.53046 -205.94575 182.94189 190.63943 E(xc) -1470.79038 -1470.05254 -1473.71999 -0.87326 1.02053 0.90335 Local ************************159569.53887 563.76596 -520.49730 -492.98647 n-local -843.05802 -835.30711 -857.25477 -2.98419 0.58501 1.14921 augment 207.46004 208.54928 219.89056 2.15868 -2.48552 -1.72656 Kinetic 6073.47739 6075.46725 6264.94432 35.75175 -36.99350 -29.50431 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72940 -6.48921 -5.84454 0.09301 -0.12312 -0.00347 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-.195E+01 0.524E+02 -.247E+03 0.212E+01 -.580E+02 0.253E+03 -.189E+00 0.565E+01 -.627E+01 -.109E-03 -.112E-03 0.250E-03 -.332E+02 0.221E+02 -.634E+01 0.395E+02 -.248E+02 0.243E+01 -.634E+01 0.269E+01 0.387E+01 -.137E-03 0.325E-04 -.375E-03 -.195E+01 0.524E+02 -.247E+03 0.212E+01 -.580E+02 0.253E+03 -.189E+00 0.565E+01 -.627E+01 -.109E-03 -.112E-03 0.250E-03 -.332E+02 0.221E+02 -.634E+01 0.395E+02 -.248E+02 0.243E+01 -.634E+01 0.269E+01 0.387E+01 -.137E-03 0.325E-04 -.375E-03 ----------------------------------------------------------------------------------------------- 0.177E+01 0.273E+02 0.157E+03 -.327E-12 -.107E-12 -.362E-11 -.177E+01 -.273E+02 -.157E+03 0.563E-02 -.580E-02 -.997E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99643 9.76693 15.14289 0.002245 -0.000585 0.004996 3.39119 4.81664 15.14289 0.002245 -0.000585 0.004996 6.94401 9.14234 21.22493 -0.008638 0.002186 0.005246 3.33878 4.19204 21.22493 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2.33205 18.94537 -0.015426 0.015480 -0.011990 1.52629 7.22263 12.70656 -0.024284 -0.016993 -0.009270 1.11353 0.60304 16.59353 0.008104 0.000679 0.005474 5.45263 8.77619 14.19184 -0.010808 0.010529 0.010743 4.71877 5.55333 16.59353 0.008104 0.000679 0.005474 1.84739 3.82590 14.19184 -0.010808 0.010529 0.010743 1.84148 5.14611 16.61944 0.002086 0.000719 0.003861 4.92064 4.58005 13.91291 -0.004803 -0.007873 -0.011946 5.44671 0.19581 16.61944 0.002086 0.000719 0.003861 1.31540 9.53035 13.91291 -0.004803 -0.007873 -0.011946 0.53311 7.70864 15.89816 -0.000409 -0.009228 -0.017344 6.72880 1.87582 14.63852 0.013917 -0.005579 0.016333 4.13835 2.75835 15.89816 -0.000409 -0.009228 -0.017344 3.12356 6.82612 14.63852 0.013917 -0.005579 0.016333 1.26660 0.59141 20.65673 0.015131 -0.010739 -0.001879 1.24637 7.88063 21.99410 -0.019883 0.018413 0.017005 4.87183 5.54170 20.65673 0.015131 -0.010739 -0.001879 4.85161 2.93034 21.99410 -0.019883 0.018413 0.017005 1.76451 5.50822 20.75914 -0.009204 -0.021574 0.020969 1.83749 2.92209 21.98719 0.019877 0.033665 0.018752 5.36974 0.55792 20.75914 -0.009204 -0.021574 0.020969 5.44273 7.87239 21.98719 0.019877 0.033665 0.018752 3.41650 5.13950 23.14870 0.016216 -0.048025 0.013106 3.30791 3.38523 19.39611 -0.020393 -0.000174 -0.004400 7.02174 0.18921 23.14870 0.016216 -0.048025 0.013106 6.91315 8.33553 19.39611 -0.020393 -0.000174 -0.004400 0.93312 1.35460 17.18575 -0.000161 -0.004555 -0.005904 5.78526 8.23612 13.35948 0.008148 -0.008181 -0.008051 4.53836 6.30489 17.18575 -0.000161 -0.004555 -0.005904 2.18003 3.28582 13.35948 0.008148 -0.008181 -0.008051 1.84469 0.09975 17.00153 -0.002187 0.004950 -0.002844 4.76831 9.42064 13.87926 0.008485 -0.006315 0.001740 5.44992 5.05004 17.00153 -0.002187 0.004950 -0.002844 1.16307 4.47034 13.87926 0.008485 -0.006315 0.001740 1.12194 4.59336 16.25983 0.001514 0.000777 -0.003724 5.76744 5.11566 13.93863 0.006537 0.007485 0.000757 4.72718 9.54366 16.25983 0.001514 0.000777 -0.003724 2.16220 0.16537 13.93863 0.006537 0.007485 0.000757 1.47414 6.06126 16.55003 0.001869 -0.006430 0.000976 5.01401 3.82391 13.26129 0.003820 0.012252 0.003929 5.07937 1.11097 16.55003 0.001869 -0.006430 0.000976 1.40877 8.77421 13.26129 0.003820 0.012252 0.003929 1.42374 7.88637 15.51427 -0.000852 -0.001643 0.006453 6.12137 1.98539 13.80230 -0.000549 0.002996 -0.003297 5.02898 2.93608 15.51427 -0.000852 -0.001643 0.006453 2.51613 6.93568 13.80230 -0.000549 0.002996 -0.003297 0.17810 7.02955 15.18830 0.011001 0.004497 0.010528 0.35062 2.35330 14.42413 -0.002530 -0.001848 0.003366 3.78334 2.07926 15.18830 0.011001 0.004497 0.010528 3.95585 7.30359 14.42413 -0.002530 -0.001848 0.003366 1.11283 1.18268 19.85738 -0.002710 0.007181 0.002376 1.21174 6.94896 21.64829 -0.005455 -0.023335 -0.007789 4.71806 6.13298 19.85738 -0.002710 0.007181 0.002376 4.81697 1.99866 21.64829 -0.005455 -0.023335 -0.007789 2.08845 0.06235 20.46148 -0.009265 0.006997 0.002371 2.08918 8.20113 21.56573 0.008281 0.004736 -0.016070 5.69369 5.01265 20.46148 -0.009265 0.006997 0.002371 5.69442 3.25083 21.56573 0.008281 0.004736 -0.016070 0.95421 4.96400 20.54281 -0.003024 -0.001567 -0.000698 0.99136 3.22216 21.56130 -0.022338 0.005094 -0.014549 4.55944 0.01370 20.54281 -0.003024 -0.001567 -0.000698 4.59660 8.17246 21.56130 -0.022338 0.005094 -0.014549 1.93104 6.10285 19.94638 0.005281 0.013545 -0.019484 1.84436 1.97246 21.70691 -0.000334 -0.036593 -0.016378 5.53628 1.15255 19.94638 0.005281 0.013545 -0.019484 5.44960 6.92276 21.70691 -0.000334 -0.036593 -0.016378 2.75002 5.81531 23.36018 -0.024766 0.029607 -0.001922 2.48789 3.18405 18.88628 0.006461 0.001941 0.008687 6.35526 0.86502 23.36018 -0.024766 0.029607 -0.001922 6.09312 8.13435 18.88628 0.006461 0.001941 0.008687 -0.19042 9.45162 23.88349 -0.015316 0.026437 -0.022006 0.49042 7.99443 18.90829 0.005196 -0.006697 -0.008434 3.41482 4.50132 23.88349 -0.015316 0.026437 -0.022006 4.09565 3.04414 18.90829 0.005196 -0.006697 -0.008434 ----------------------------------------------------------------------------------- total drift: 0.005876 0.001261 0.001875 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7916134438 eV energy without entropy= -504.7916134438 energy(sigma->0) = -504.79161344 d Force = 0.3325008E-03[-0.178E-03, 0.843E-03] d Energy = 0.3225384E-03 0.996E-05 d Force =-0.7493109E+01[-0.749E+01,-0.750E+01] d Ewald =-0.7493110E+01 0.811E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6539868E-04 (-0.4229532E-02) number of electron 320.0000026 magnetization augmentation part 24.2912258 magnetization free energy = -0.499471892658E+03 energy without entropy= -0.499471892658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8446043E-04 (-0.9564563E-04) number of electron 320.0000026 magnetization augmentation part 24.2910448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9426 0.9426 free energy = -0.499471977119E+03 energy without entropy= -0.499471977119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6414644E-05 (-0.2662159E-05) number of electron 320.0000026 magnetization augmentation part 24.2910448 magnetization free energy = -0.499471970704E+03 energy without entropy= -0.499471970704E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6452 2 -41.6452 3 -44.6096 4 -44.6096 5-100.0629 6 -96.0652 7-100.0629 8 -96.0652 9 -79.8246 10 -75.7279 11 -79.8246 12 -75.7279 13 -80.1611 14 -75.3429 15 -80.1611 16 -75.3429 17 -79.4032 18 -76.1878 19 -79.4032 20 -76.1878 21 -79.7437 22 -75.9665 23 -79.7437 24 -75.9665 25 -78.5436 26 -77.1093 27 -78.5436 28 -77.1093 29 -78.4132 30 -76.6768 31 -78.4132 32 -76.6768 33 -77.5524 34 -77.3009 35 -77.5524 36 -77.3009 37 -80.7490 38 -80.7263 39 -80.7490 40 -80.7263 41 -80.6911 42 -80.5666 43 -80.6911 44 -80.5666 45 -81.6367 46 -79.8858 47 -81.6367 48 -79.8858 49 -42.4780 50 -39.3778 51 -42.4780 52 -39.3778 53 -42.3177 54 -40.5829 55 -42.3177 56 -40.5829 57 -42.2817 58 -39.8525 59 -42.2817 60 -39.8525 61 -41.8656 62 -39.7914 63 -41.8656 64 -39.7914 65 -41.3875 66 -39.7408 67 -41.3875 68 -39.7408 69 -40.0162 70 -41.0285 71 -40.0162 72 -41.0285 73 -43.7539 74 -44.1701 75 -43.7539 76 -44.1701 77 -44.1056 78 -44.1193 79 -44.1056 80 -44.1193 81 -44.0253 82 -44.0872 83 -44.0253 84 -44.0872 85 -43.4403 86 -44.0548 87 -43.4403 88 -44.0548 89 -45.4859 90 -43.2716 91 -45.4859 92 -43.2716 93 -45.4574 94 -43.2273 95 -45.4574 96 -43.2273 E-fermi : -1.7174 XC(G=0): -4.2290 alpha+bet : -3.1374 Fermi energy: -1.7173921212 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5069 2.00000 2 -28.4889 2.00000 3 -26.3387 2.00000 4 -26.3290 2.00000 5 -25.7132 2.00000 6 -25.6161 2.00000 7 -25.5152 2.00000 8 -25.4355 2.00000 9 -25.4125 2.00000 10 -25.1810 2.00000 11 -25.0632 2.00000 12 -25.0155 2.00000 13 -24.6047 2.00000 14 -24.5992 2.00000 15 -24.4629 2.00000 16 -24.4406 2.00000 17 -24.3691 2.00000 18 -24.3543 2.00000 19 -24.3109 2.00000 20 -24.2936 2.00000 21 -24.1243 2.00000 22 -24.0217 2.00000 23 -23.3060 2.00000 24 -23.2809 2.00000 25 -23.1414 2.00000 26 -23.1391 2.00000 27 -22.1745 2.00000 28 -22.1742 2.00000 29 -21.8475 2.00000 30 -21.8391 2.00000 31 -21.6506 2.00000 32 -21.5677 2.00000 33 -21.3335 2.00000 34 -21.2196 2.00000 35 -20.4071 2.00000 36 -20.3438 2.00000 37 -20.3148 2.00000 38 -20.2851 2.00000 39 -20.1230 2.00000 40 -20.0467 2.00000 41 -14.8235 2.00000 42 -14.4300 2.00000 43 -14.1936 2.00000 44 -14.1702 2.00000 45 -13.8462 2.00000 46 -13.7195 2.00000 47 -13.4585 2.00000 48 -13.1301 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289006 Edisp (eV): -5.31991 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 78911.01963 79346.66351-85850.38160 -391.71804 375.54902 330.58514 Hartree 83701.63192 84048.98813-78087.75524 -205.97738 182.74535 190.68440 E(xc) -1470.79236 -1470.05352 -1473.71985 -0.87358 1.01946 0.90399 Local ************************159574.06913 563.99307 -519.98762 -493.18106 n-local -843.06072 -835.29982 -857.25059 -2.99875 0.58562 1.14499 augment 207.46812 208.55032 219.88867 2.15865 -2.48310 -1.72888 Kinetic 6073.58069 6075.45436 6264.88787 35.77635 -36.95543 -29.53353 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72987 -6.49007 -5.84448 0.09306 -0.12306 -0.00314 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-.187E+01 0.524E+02 -.247E+03 0.204E+01 -.580E+02 0.254E+03 -.182E+00 0.565E+01 -.627E+01 0.106E-02 -.300E-03 -.231E-03 -.332E+02 0.221E+02 -.635E+01 0.395E+02 -.248E+02 0.244E+01 -.634E+01 0.269E+01 0.387E+01 0.733E-04 -.402E-04 0.313E-03 -.187E+01 0.524E+02 -.247E+03 0.204E+01 -.580E+02 0.254E+03 -.182E+00 0.565E+01 -.627E+01 0.106E-02 -.300E-03 -.231E-03 -.332E+02 0.221E+02 -.635E+01 0.395E+02 -.248E+02 0.244E+01 -.634E+01 0.269E+01 0.387E+01 0.733E-04 -.402E-04 0.313E-03 ----------------------------------------------------------------------------------------------- 0.181E+01 0.271E+02 0.157E+03 -.561E-12 0.177E-11 -.995E-12 -.176E+01 -.271E+02 -.157E+03 -.521E-01 0.467E-01 -.873E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99664 9.76666 15.14288 0.003924 0.000243 0.005681 3.39140 4.81637 15.14288 0.003924 0.000243 0.005681 6.94370 9.14236 21.22487 -0.008387 0.001435 0.005777 3.33847 4.19206 21.22487 -0.008387 0.001435 0.005777 3.24555 8.20142 19.00899 -0.002170 -0.032356 0.023875 3.83352 1.49912 12.63457 -0.011629 -0.003396 0.029556 6.85078 3.25113 19.00899 -0.002170 -0.032356 0.023875 0.22828 6.44942 12.63457 -0.011629 -0.003396 0.029556 0.88484 2.46374 18.78635 0.013037 0.022423 -0.003472 6.33762 7.37654 12.29359 0.041280 -0.033077 -0.002121 4.49008 7.41403 18.78635 0.013037 0.022423 -0.003472 2.73238 2.42624 12.29359 0.041280 -0.033077 -0.002121 3.32567 8.73994 20.48510 -0.006002 0.020418 -0.030182 3.92751 0.32783 11.79684 0.005370 0.027420 0.020164 6.93090 3.78964 20.48510 -0.006002 0.020418 -0.030182 0.32227 5.27812 11.79684 0.005370 0.027420 0.020164 3.11303 9.35333 18.14588 0.010023 -0.010463 0.028237 3.58027 0.99919 14.11058 0.013228 0.015356 -0.035872 6.71826 4.40303 18.14588 0.010023 -0.010463 0.028237 -0.02497 5.94948 14.11058 0.013228 0.015356 -0.035872 2.08395 7.28245 18.94545 -0.022939 0.015451 -0.013016 5.13192 2.27227 12.70670 -0.025463 -0.017224 -0.007768 5.68918 2.33215 18.94545 -0.022939 0.015451 -0.013016 1.52669 7.22257 12.70670 -0.025463 -0.017224 -0.007768 1.11379 0.60314 16.59351 0.007200 -0.000543 0.002575 5.45285 8.77599 14.19188 -0.004730 0.003932 0.010798 4.71903 5.55343 16.59351 0.007200 -0.000543 0.002575 1.84761 3.82569 14.19188 -0.004730 0.003932 0.010798 1.84168 5.14566 16.61963 0.003914 0.004029 0.004191 4.92078 4.58037 13.91255 -0.004066 -0.004332 -0.009278 5.44691 0.19536 16.61963 0.003914 0.004029 0.004191 1.31555 9.53067 13.91255 -0.004066 -0.004332 -0.009278 0.53341 7.70871 15.89817 0.002355 -0.006199 -0.015403 6.72891 1.87571 14.63884 0.017390 -0.003768 0.016578 4.13865 2.75842 15.89817 0.002355 -0.006199 -0.015403 3.12368 6.82601 14.63884 0.017390 -0.003768 0.016578 1.26651 0.59124 20.65679 0.014396 -0.009232 -0.001624 1.24604 7.88053 21.99424 -0.015701 0.015677 0.012227 4.87175 5.54153 20.65679 0.014396 -0.009232 -0.001624 4.85128 2.93023 21.99424 -0.015701 0.015677 0.012227 1.76430 5.50810 20.75887 -0.006681 -0.013780 0.014635 1.83722 2.92220 21.98727 0.013864 0.024743 0.011980 5.36954 0.55780 20.75887 -0.006681 -0.013780 0.014635 5.44246 7.87249 21.98727 0.013864 0.024743 0.011980 3.41600 5.13960 23.14853 0.008020 -0.033204 0.008520 3.30758 3.38537 19.39598 -0.017435 -0.000527 -0.004071 7.02124 0.18931 23.14853 0.008020 -0.033204 0.008520 6.91282 8.33566 19.39598 -0.017435 -0.000527 -0.004071 0.93305 1.35471 17.18553 -0.000405 -0.002885 -0.004110 5.78562 8.23585 13.35959 0.007532 -0.007523 -0.007459 4.53828 6.30500 17.18553 -0.000405 -0.002885 -0.004110 2.18039 3.28556 13.35959 0.007532 -0.007523 -0.007459 1.84479 0.09994 17.00185 -0.001248 0.004300 -0.002223 4.76871 9.42027 13.87916 0.003766 -0.001740 -0.000741 5.45003 5.05023 17.00185 -0.001248 0.004300 -0.002223 1.16347 4.46998 13.87916 0.003766 -0.001740 -0.000741 1.12224 4.59314 16.25974 -0.001279 -0.001478 -0.004916 5.76770 5.11589 13.93858 0.004991 0.005856 0.000532 4.72748 9.54343 16.25974 -0.001279 -0.001478 -0.004916 2.16246 0.16559 13.93858 0.004991 0.005856 0.000532 1.47446 6.06090 16.55023 0.002964 -0.008361 0.001413 5.01426 3.82406 13.26125 0.004842 0.010591 0.001989 5.07970 1.11061 16.55023 0.002964 -0.008361 0.001413 1.40903 8.77435 13.26125 0.004842 0.010591 0.001989 1.42421 7.88625 15.51451 -0.002126 -0.002127 0.006851 6.12154 1.98533 13.80261 -0.001035 0.003164 -0.004302 5.02944 2.93595 15.51451 -0.002126 -0.002127 0.006851 2.51631 6.93563 13.80261 -0.001035 0.003164 -0.004302 0.17849 7.02961 15.18844 0.010279 0.002943 0.008692 0.35078 2.35329 14.42452 -0.005387 -0.003782 0.003970 3.78372 2.07932 15.18844 0.010279 0.002943 0.008692 3.95601 7.30358 14.42452 -0.005387 -0.003782 0.003970 1.11273 1.18262 19.85754 -0.003260 0.007325 0.001820 1.21146 6.94882 21.64816 -0.004701 -0.018749 -0.006413 4.71797 6.13291 19.85754 -0.003260 0.007325 0.001820 4.81669 1.99853 21.64816 -0.004701 -0.018749 -0.006413 2.08834 0.06225 20.46145 -0.008563 0.006708 0.002708 2.08887 8.20125 21.56571 0.003303 0.001859 -0.013139 5.69358 5.01254 20.46145 -0.008563 0.006708 0.002708 5.69410 3.25096 21.56571 0.003303 0.001859 -0.013139 0.95396 4.96414 20.54262 -0.005107 -0.003891 -0.000341 0.99097 3.22220 21.56113 -0.015956 0.003364 -0.011316 4.55919 0.01384 20.54262 -0.005107 -0.003891 -0.000341 4.59621 8.17250 21.56113 -0.015956 0.003364 -0.011316 1.93071 6.10290 19.94584 0.005820 0.010446 -0.012734 1.84414 1.97236 21.70672 -0.000181 -0.026420 -0.012816 5.53594 1.15260 19.94584 0.005820 0.010446 -0.012734 5.44938 6.92265 21.70672 -0.000181 -0.026420 -0.012816 2.74973 5.81610 23.35943 -0.017533 0.022546 -0.004134 2.48760 3.18414 18.88620 0.005107 0.001229 0.007555 6.35496 0.86580 23.35943 -0.017533 0.022546 -0.004134 6.09283 8.13443 18.88620 0.005107 0.001229 0.007555 -0.19178 9.45218 23.88347 -0.014723 0.019941 -0.015074 0.49015 7.99456 18.90818 0.004102 -0.006342 -0.007798 3.41346 4.50188 23.88347 -0.014723 0.019941 -0.015074 4.09539 3.04427 18.90818 0.004102 -0.006342 -0.007798 ----------------------------------------------------------------------------------- total drift: -0.002575 -0.001067 -0.000192 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7918803970 eV energy without entropy= -504.7918803970 energy(sigma->0) = -504.79188040 d Force = 0.2685146E-03[ 0.235E-03, 0.302E-03] d Energy = 0.2669532E-03 0.156E-05 d Force =-0.2548307E+01[-0.255E+01,-0.255E+01] d Ewald =-0.2548307E+01-0.103E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000267 1 .order -0.000269 -0.000302 -0.000235 (g-gl).g = 0.293E-02 g.g = 0.311E-02 gl.gl = 0.168E-02 g(Force) = 0.311E-02 g(Stress)= 0.000E+00 ortho =-0.258E-03 gamma = 1.74240 trial = 0.11357 opt step = 0.45430 (harmonic = 0.50654) maximal distance =0.00314679 next E = -504.792288 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6237886E-03 (-0.3791186E-01) number of electron 320.0000026 magnetization augmentation part 24.2912860 magnetization free energy = -0.499471353330E+03 energy without entropy= -0.499471353330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7032256E-03 (-0.8237854E-03) number of electron 320.0000026 magnetization augmentation part 24.2906926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 0.9175 free energy = -0.499472056556E+03 energy without entropy= -0.499472056556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5676329E-04 (-0.2218083E-04) number of electron 320.0000026 magnetization augmentation part 24.2912568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 0.9560 1.7912 free energy = -0.499471999792E+03 energy without entropy= -0.499471999792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8159885E-05 (-0.1316962E-04) number of electron 320.0000026 magnetization augmentation part 24.2913660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 2.2715 0.9344 0.9344 free energy = -0.499471991632E+03 energy without entropy= -0.499471991632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2577144E-06 (-0.1938752E-05) number of electron 320.0000026 magnetization augmentation part 24.2913660 magnetization free energy = -0.499471991890E+03 energy without entropy= -0.499471991890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6478 2 -41.6478 3 -44.6099 4 -44.6099 5-100.0656 6 -96.0634 7-100.0656 8 -96.0634 9 -79.8255 10 -75.7317 11 -79.8255 12 -75.7317 13 -80.1682 14 -75.3409 15 -80.1682 16 -75.3409 17 -79.4066 18 -76.1875 19 -79.4066 20 -76.1875 21 -79.7430 22 -75.9620 23 -79.7430 24 -75.9620 25 -78.5437 26 -77.1150 27 -78.5437 28 -77.1150 29 -78.4163 30 -76.6765 31 -78.4163 32 -76.6765 33 -77.5554 34 -77.3016 35 -77.5554 36 -77.3016 37 -80.7533 38 -80.7254 39 -80.7533 40 -80.7254 41 -80.6913 42 -80.5642 43 -80.6913 44 -80.5642 45 -81.6357 46 -79.8884 47 -81.6357 48 -79.8884 49 -42.4804 50 -39.3827 51 -42.4804 52 -39.3827 53 -42.3184 54 -40.5935 55 -42.3184 56 -40.5935 57 -42.2876 58 -39.8510 59 -42.2876 60 -39.8510 61 -41.8694 62 -39.7925 63 -41.8694 64 -39.7925 65 -41.3887 66 -39.7408 67 -41.3887 68 -39.7408 69 -40.0211 70 -41.0281 71 -40.0211 72 -41.0281 73 -43.7580 74 -44.1659 75 -43.7580 76 -44.1659 77 -44.1120 78 -44.1161 79 -44.1120 80 -44.1161 81 -44.0310 82 -44.0795 83 -44.0310 84 -44.0795 85 -43.4311 86 -44.0450 87 -43.4311 88 -44.0450 89 -45.4764 90 -43.2750 91 -45.4764 92 -43.2750 93 -45.4631 94 -43.2286 95 -45.4631 96 -43.2286 E-fermi : -1.7176 XC(G=0): -4.2395 alpha+bet : -3.1374 Fermi energy: -1.7176407068 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5100 2.00000 2 -28.4920 2.00000 3 -26.3372 2.00000 4 -26.3276 2.00000 5 -25.7111 2.00000 6 -25.6139 2.00000 7 -25.5158 2.00000 8 -25.4342 2.00000 9 -25.4096 2.00000 10 -25.1786 2.00000 11 -25.0608 2.00000 12 -25.0126 2.00000 13 -24.6065 2.00000 14 -24.6006 2.00000 15 -24.4671 2.00000 16 -24.4448 2.00000 17 -24.3697 2.00000 18 -24.3558 2.00000 19 -24.3119 2.00000 20 -24.2943 2.00000 21 -24.1319 2.00000 22 -24.0284 2.00000 23 -23.3075 2.00000 24 -23.2822 2.00000 25 -23.1453 2.00000 26 -23.1429 2.00000 27 -22.1778 2.00000 28 -22.1776 2.00000 29 -21.8484 2.00000 30 -21.8398 2.00000 31 -21.6573 2.00000 32 -21.5744 2.00000 33 -21.3328 2.00000 34 -21.2192 2.00000 35 -20.4117 2.00000 36 -20.3471 2.00000 37 -20.3146 2.00000 38 -20.2867 2.00000 39 -20.1245 2.00000 40 -20.0480 2.00000 41 -14.8266 2.00000 42 -14.4331 2.00000 43 -14.1915 2.00000 44 -14.1681 2.00000 45 -13.8470 2.00000 46 -13.7202 2.00000 47 -13.4591 2.00000 48 -13.1287 2.00000 49 -12.9465 2.00000 50 -12.8259 2.00000 51 -12.8194 2.00000 52 -12.8043 2.00000 53 -12.5925 2.00000 54 -12.5625 2.00000 55 -12.0437 2.00000 56 -11.8389 2.00000 57 -11.7655 2.00000 58 -11.6335 2.00000 59 -11.5746 2.00000 60 -11.3200 2.00000 61 -11.2927 2.00000 62 -11.2109 2.00000 63 -11.0345 2.00000 64 -10.8493 2.00000 65 -10.8209 2.00000 66 -10.7241 2.00000 67 -10.6987 2.00000 68 -10.6885 2.00000 69 -10.5780 2.00000 70 -10.4680 2.00000 71 -10.3885 2.00000 72 -10.2278 2.00000 73 -10.1619 2.00000 74 -10.0691 2.00000 75 -10.0265 2.00000 76 -10.0118 2.00000 77 -9.9908 2.00000 78 -9.7815 2.00000 79 -9.7599 2.00000 80 -9.7429 2.00000 81 -9.7375 2.00000 82 -9.6348 2.00000 83 -9.6011 2.00000 84 -9.5123 2.00000 85 -9.1860 2.00000 86 -8.8784 2.00000 87 -8.7485 2.00000 88 -8.6833 2.00000 89 -8.4953 2.00000 90 -8.4788 2.00000 91 -8.4767 2.00000 92 -8.3503 2.00000 93 -8.3455 2.00000 94 -8.3018 2.00000 95 -8.2051 2.00000 96 -8.1742 2.00000 97 -8.0959 2.00000 98 -8.0849 2.00000 99 -7.9587 2.00000 100 -7.9522 2.00000 101 -7.8975 2.00000 102 -7.8928 2.00000 103 -7.8821 2.00000 104 -7.8667 2.00000 105 -7.8156 2.00000 106 -7.8060 2.00000 107 -7.7425 2.00000 108 -7.7233 2.00000 109 -7.7092 2.00000 110 -7.5185 2.00000 111 -7.5043 2.00000 112 -7.4786 2.00000 113 -7.4511 2.00000 114 -7.3179 2.00000 115 -7.1648 2.00000 116 -6.9458 2.00000 117 -6.8174 2.00000 118 -6.7974 2.00000 119 -6.7954 2.00000 120 -6.7397 2.00000 121 -6.7078 2.00000 122 -6.6705 2.00000 123 -6.5050 2.00000 124 -6.5037 2.00000 125 -6.3405 2.00000 126 -6.3314 2.00000 127 -6.2240 2.00000 128 -6.2219 2.00000 129 -6.1707 2.00000 130 -6.0787 2.00000 131 -6.0248 2.00000 132 -5.9646 2.00000 133 -5.3785 2.00000 134 -5.3220 2.00000 135 -5.3077 2.00000 136 -5.2112 2.00000 137 -5.0427 2.00000 138 -4.9808 2.00000 139 -4.8670 2.00000 140 -4.7830 2.00000 141 -4.5168 2.00000 142 -4.5028 2.00000 143 -4.4491 2.00000 144 -4.2982 2.00000 145 -4.2890 2.00000 146 -4.1737 2.00000 147 -3.9532 2.00000 148 -3.9296 2.00000 149 -3.8377 2.00000 150 -3.8328 2.00000 151 -3.7296 2.00000 152 -3.7096 2.00000 153 -3.5941 2.00000 154 -3.4488 2.00000 155 -2.4873 2.00000 156 -2.4245 2.00000 157 -2.2797 2.00000 158 -2.1767 2.00000 159 -1.9835 2.00000 160 -1.9603 2.00000 161 -1.4838 0.00000 162 -0.2579 0.00000 163 0.0200 0.00000 164 0.3903 0.00000 165 1.0383 0.00000 166 1.2675 0.00000 167 1.5492 0.00000 168 1.8536 0.00000 169 1.9798 0.00000 170 2.0011 0.00000 171 2.0050 0.00000 172 2.2718 0.00000 173 2.4789 0.00000 174 2.5060 0.00000 175 2.7100 0.00000 176 2.7671 0.00000 177 2.8749 0.00000 178 2.9544 0.00000 179 2.9877 0.00000 180 3.0126 0.00000 181 3.0425 0.00000 182 3.1817 0.00000 183 3.2335 0.00000 184 3.3069 0.00000 185 3.4280 0.00000 186 3.4920 0.00000 187 3.5513 0.00000 188 3.7409 0.00000 189 3.7599 0.00000 190 3.8191 0.00000 191 3.8199 0.00000 192 3.9546 0.00000 193 4.1372 0.00000 194 4.1387 0.00000 195 4.1491 0.00000 196 4.2365 0.00000 197 4.2866 0.00000 198 4.4628 0.00000 199 4.5043 0.00000 200 4.6045 0.00000 201 4.7404 0.00000 202 4.9881 0.00000 203 4.9984 0.00000 204 5.0570 0.00000 205 5.1661 0.00000 206 5.2511 0.00000 207 5.2620 0.00000 208 5.3142 0.00000 209 5.3149 0.00000 210 5.3669 0.00000 211 5.4649 0.00000 212 5.5182 0.00000 213 5.5395 0.00000 214 5.5766 0.00000 215 5.6248 0.00000 216 5.6452 0.00000 217 5.7578 0.00000 218 5.7885 0.00000 219 5.8019 0.00000 220 5.8744 0.00000 221 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0.269E+01 0.387E+01 -.551E-04 -.110E-04 -.236E-03 ----------------------------------------------------------------------------------------------- 0.181E+01 0.265E+02 0.157E+03 0.220E-12 0.636E-12 0.177E-11 -.182E+01 -.265E+02 -.157E+03 0.727E-02 -.105E-01 -.274E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99728 9.76585 15.14283 0.009535 0.002901 0.006721 3.39204 4.81556 15.14283 0.009535 0.002901 0.006721 6.94278 9.14241 21.22469 -0.008434 -0.000985 0.007743 3.33754 4.19212 21.22469 -0.008434 -0.000985 0.007743 3.24538 8.20217 19.00940 -0.014271 -0.038315 -0.001754 3.83459 1.49892 12.63512 0.024451 -0.012720 0.035970 6.85061 3.25188 19.00940 -0.014271 -0.038315 -0.001754 0.22935 6.44921 12.63512 0.024451 -0.012720 0.035970 0.88352 2.46321 18.78668 0.034788 0.029734 -0.005168 6.33942 7.37570 12.29358 0.012819 -0.009446 -0.004738 4.48875 7.41350 18.78668 0.034788 0.029734 -0.005168 2.73419 2.42540 12.29358 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0.19403 16.62022 0.011881 0.019789 0.007379 1.31598 9.53163 13.91147 -0.003321 0.003355 -0.000291 0.53431 7.70892 15.89819 0.007572 0.001405 -0.010684 6.72927 1.87537 14.63980 0.025485 0.000962 0.018862 4.13954 2.75863 15.89819 0.007572 0.001405 -0.010684 3.12403 6.82567 14.63980 0.025485 0.000962 0.018862 1.26627 0.59072 20.65696 0.011680 -0.004135 -0.000403 1.24505 7.88022 21.99467 -0.000094 0.009771 -0.003322 4.87150 5.54102 20.65696 0.011680 -0.004135 -0.000403 4.85028 2.92992 21.99467 -0.000094 0.009771 -0.003322 1.76370 5.50774 20.75807 0.001648 0.010708 -0.005578 1.83641 2.92250 21.98752 -0.004532 -0.004318 -0.009520 5.36893 0.55744 20.75807 0.001648 0.010708 -0.005578 5.44164 7.87280 21.98752 -0.004532 -0.004318 -0.009520 3.41449 5.13990 23.14799 -0.012261 0.006560 -0.003569 3.30659 3.38578 19.39556 -0.003547 -0.002551 -0.002432 7.01973 0.18960 23.14799 -0.012261 0.006560 -0.003569 6.91182 8.33607 19.39556 -0.003547 -0.002551 -0.002432 0.93282 1.35505 17.18487 -0.001495 0.001761 0.000181 5.78670 8.23506 13.35992 0.005370 -0.005536 -0.005790 4.53806 6.30534 17.18487 -0.001495 0.001761 0.000181 2.18146 3.28477 13.35992 0.005370 -0.005536 -0.005790 1.84510 0.10050 17.00280 0.001531 0.002379 -0.000613 4.76990 9.41919 13.87886 -0.010994 0.012445 -0.008846 5.45033 5.05080 17.00280 0.001531 0.002379 -0.000613 1.16467 4.46890 13.87886 -0.010994 0.012445 -0.008846 1.12313 4.59247 16.25948 -0.012269 -0.009859 -0.009642 5.76847 5.11657 13.93842 -0.000435 0.000918 -0.000417 4.72836 9.54276 16.25948 -0.012269 -0.009859 -0.009642 2.16323 0.16628 13.93842 -0.000435 0.000918 -0.000417 1.47544 6.05983 16.55083 0.005749 -0.014117 0.002253 5.01502 3.82451 13.26115 0.007630 0.005309 -0.004128 5.08067 1.10954 16.55083 0.005749 -0.014117 0.002253 1.40978 8.77480 13.26115 0.007630 0.005309 -0.004128 1.42561 7.88588 15.51523 -0.005526 -0.003837 0.007880 6.12207 1.98516 13.80354 -0.004105 0.003908 -0.009607 5.03085 2.93559 15.51523 -0.005526 -0.003837 0.007880 2.51684 6.93546 13.80354 -0.004105 0.003908 -0.009607 0.17964 7.02979 15.18885 0.007986 -0.002235 0.002620 0.35124 2.35326 14.42569 -0.012588 -0.008918 0.005346 3.78487 2.07949 15.18885 0.007986 -0.002235 0.002620 3.95648 7.30356 14.42569 -0.012588 -0.008918 0.005346 1.11245 1.18243 19.85801 -0.005388 0.007919 -0.000516 1.21062 6.94842 21.64778 -0.002967 -0.005524 -0.002314 4.71768 6.13273 19.85801 -0.005388 0.007919 -0.000516 4.81586 1.99812 21.64778 -0.002967 -0.005524 -0.002314 2.08800 0.06193 20.46139 -0.006130 0.005225 0.003396 2.08793 8.20164 21.56568 -0.012556 -0.007305 -0.004330 5.69324 5.01222 20.46139 -0.006130 0.005225 0.003396 5.69316 3.25135 21.56568 -0.012556 -0.007305 -0.004330 0.95322 4.96455 20.54206 -0.011013 -0.010564 0.000984 0.98980 3.22231 21.56062 0.003085 -0.001918 -0.001029 4.55845 0.01426 20.54206 -0.011013 -0.010564 0.000984 4.59503 8.17261 21.56062 0.003085 -0.001918 -0.001029 1.92971 6.10305 19.94422 0.006968 0.000326 0.008252 1.84348 1.97203 21.70614 -0.000280 0.005562 -0.001497 5.53495 1.15275 19.94422 0.006968 0.000326 0.008252 5.44871 6.92233 21.70614 -0.000280 0.005562 -0.001497 2.74885 5.81846 23.35718 0.003261 0.002167 -0.011272 2.48674 3.18439 18.88593 0.000070 -0.000761 0.003366 6.35409 0.86816 23.35718 0.003261 0.002167 -0.011272 6.09197 8.13469 18.88593 0.000070 -0.000761 0.003366 -0.19585 9.45387 23.88341 -0.014857 0.001599 0.004424 0.48935 7.99495 18.90784 -0.000389 -0.004909 -0.005648 3.40938 4.50357 23.88341 -0.014857 0.001599 0.004424 4.09459 3.04465 18.90784 -0.000389 -0.004909 -0.005648 ----------------------------------------------------------------------------------- total drift: 0.001595 0.000545 0.001521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7922587438 eV energy without entropy= -504.7922587438 energy(sigma->0) = -504.79225874 d Force = 0.3836703E-03[ 0.635E-04, 0.704E-03] d Energy = 0.3783468E-03 0.532E-05 d Force =-0.7641546E+01[-0.764E+01,-0.764E+01] d Ewald =-0.7641548E+01 0.121E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3392245E-03 (-0.3029304E-02) number of electron 320.0000026 magnetization augmentation part 24.2920847 magnetization free energy = -0.499472330857E+03 energy without entropy= -0.499472330857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6108808E-04 (-0.7617216E-04) number of electron 320.0000026 magnetization augmentation part 24.2914179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 free energy = -0.499472391945E+03 energy without entropy= -0.499472391945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4582638E-05 (-0.2752013E-05) number of electron 320.0000026 magnetization augmentation part 24.2914179 magnetization free energy = -0.499472387362E+03 energy without entropy= -0.499472387362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6105 4 -44.6105 5-100.0665 6 -96.0638 7-100.0665 8 -96.0638 9 -79.8266 10 -75.7286 11 -79.8266 12 -75.7286 13 -80.1685 14 -75.3393 15 -80.1685 16 -75.3393 17 -79.4060 18 -76.1908 19 -79.4060 20 -76.1908 21 -79.7456 22 -75.9639 23 -79.7456 24 -75.9639 25 -78.5446 26 -77.1151 27 -78.5446 28 -77.1151 29 -78.4180 30 -76.6773 31 -78.4180 32 -76.6773 33 -77.5568 34 -77.3027 35 -77.5568 36 -77.3027 37 -80.7541 38 -80.7259 39 -80.7541 40 -80.7259 41 -80.6915 42 -80.5646 43 -80.6915 44 -80.5646 45 -81.6358 46 -79.8887 47 -81.6358 48 -79.8887 49 -42.4806 50 -39.3816 51 -42.4806 52 -39.3816 53 -42.3198 54 -40.5910 55 -42.3198 56 -40.5910 57 -42.2847 58 -39.8517 59 -42.2847 60 -39.8517 61 -41.8731 62 -39.7934 63 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2.7094 0.00000 176 2.7690 0.00000 177 2.8760 0.00000 178 2.9548 0.00000 179 2.9887 0.00000 180 3.0141 0.00000 181 3.0416 0.00000 182 3.1816 0.00000 183 3.2325 0.00000 184 3.3079 0.00000 185 3.4277 0.00000 186 3.4910 0.00000 187 3.5492 0.00000 188 3.7398 0.00000 189 3.7598 0.00000 190 3.8175 0.00000 191 3.8201 0.00000 192 3.9541 0.00000 193 4.1366 0.00000 194 4.1384 0.00000 195 4.1483 0.00000 196 4.2349 0.00000 197 4.2856 0.00000 198 4.4609 0.00000 199 4.5034 0.00000 200 4.6038 0.00000 201 4.7395 0.00000 202 4.9881 0.00000 203 4.9973 0.00000 204 5.0564 0.00000 205 5.1666 0.00000 206 5.2507 0.00000 207 5.2607 0.00000 208 5.3135 0.00000 209 5.3138 0.00000 210 5.3661 0.00000 211 5.4649 0.00000 212 5.5175 0.00000 213 5.5382 0.00000 214 5.5768 0.00000 215 5.6232 0.00000 216 5.6449 0.00000 217 5.7570 0.00000 218 5.7882 0.00000 219 5.8013 0.00000 220 5.8747 0.00000 221 5.8845 0.00000 222 5.9676 0.00000 223 5.9683 0.00000 224 6.0760 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5059 2.00000 2 -28.4968 2.00000 3 -26.3348 2.00000 4 -26.3300 2.00000 5 -25.6923 2.00000 6 -25.6458 2.00000 7 -25.4927 2.00000 8 -25.4535 2.00000 9 -25.3628 2.00000 10 -25.2482 2.00000 11 -25.0531 2.00000 12 -25.0301 2.00000 13 -24.6610 2.00000 14 -24.6498 2.00000 15 -24.4648 2.00000 16 -24.4537 2.00000 17 -24.4231 2.00000 18 -24.4090 2.00000 19 -24.1997 2.00000 20 -24.1683 2.00000 21 -24.1097 2.00000 22 -24.0325 2.00000 23 -23.3035 2.00000 24 -23.2907 2.00000 25 -23.1454 2.00000 26 -23.1442 2.00000 27 -22.1771 2.00000 28 -22.1767 2.00000 29 -21.8786 2.00000 30 -21.8778 2.00000 31 -21.6100 2.00000 32 -21.5688 2.00000 33 -21.2966 2.00000 34 -21.2426 2.00000 35 -20.3928 2.00000 36 -20.3554 2.00000 37 -20.3209 2.00000 38 -20.3113 2.00000 39 -20.1050 2.00000 40 -20.0673 2.00000 41 -14.7995 2.00000 42 -14.6236 2.00000 43 -14.1863 2.00000 44 -14.1740 2.00000 45 -13.8515 2.00000 46 -13.7730 2.00000 47 -13.3172 2.00000 48 -13.2517 2.00000 49 -13.0748 2.00000 50 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-8.0020 2.00000 102 -7.9635 2.00000 103 -7.9263 2.00000 104 -7.8245 2.00000 105 -7.8115 2.00000 106 -7.7611 2.00000 107 -7.7458 2.00000 108 -7.6901 2.00000 109 -7.6403 2.00000 110 -7.5518 2.00000 111 -7.4958 2.00000 112 -7.4899 2.00000 113 -7.4548 2.00000 114 -7.4436 2.00000 115 -7.0943 2.00000 116 -7.0446 2.00000 117 -6.8452 2.00000 118 -6.8334 2.00000 119 -6.7416 2.00000 120 -6.7126 2.00000 121 -6.6954 2.00000 122 -6.6506 2.00000 123 -6.4294 2.00000 124 -6.4265 2.00000 125 -6.3442 2.00000 126 -6.3313 2.00000 127 -6.2971 2.00000 128 -6.1966 2.00000 129 -6.1878 2.00000 130 -6.1720 2.00000 131 -6.0827 2.00000 132 -6.0625 2.00000 133 -5.3889 2.00000 134 -5.3553 2.00000 135 -5.3041 2.00000 136 -5.2199 2.00000 137 -5.0186 2.00000 138 -4.9828 2.00000 139 -4.8446 2.00000 140 -4.8120 2.00000 141 -4.5198 2.00000 142 -4.5162 2.00000 143 -4.3905 2.00000 144 -4.3322 2.00000 145 -4.2973 2.00000 146 -4.2510 2.00000 147 -3.9701 2.00000 148 -3.9624 2.00000 149 -3.8160 2.00000 150 -3.8013 2.00000 151 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----------------------------------------------------------------------------------------------- 0.189E+01 0.266E+02 0.157E+03 0.782E-13 0.888E-13 0.241E-11 -.183E+01 -.266E+02 -.157E+03 -.678E-01 -.252E-01 0.384E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99750 9.76570 15.14288 0.009576 0.002987 0.006355 3.39227 4.81540 15.14288 0.009576 0.002987 0.006355 6.94250 9.14242 21.22471 -0.007501 -0.001212 0.007163 3.33727 4.19212 21.22471 -0.007501 -0.001212 0.007163 3.24521 8.20200 19.00947 -0.009471 -0.034486 -0.000176 3.83504 1.49876 12.63556 0.013717 -0.009184 0.020705 6.85045 3.25171 19.00947 -0.009471 -0.034486 -0.000176 0.22980 6.44905 12.63556 0.013717 -0.009184 0.020705 0.88353 2.46335 18.78670 0.031617 0.024324 -0.003518 6.33993 7.37543 12.29354 0.007988 -0.005060 -0.002853 4.48877 7.41365 18.78670 0.031617 0.024324 -0.003518 2.73470 2.42513 12.29354 0.007988 -0.005060 -0.002853 3.32492 8.73952 20.48537 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5.44856 6.92230 21.70600 -0.000189 0.008222 -0.000329 2.74869 5.81899 23.35659 0.003588 0.002019 -0.011076 2.48655 3.18444 18.88591 -0.002549 -0.001258 0.001549 6.35392 0.86870 23.35659 0.003588 0.002019 -0.011076 6.09178 8.13474 18.88591 -0.002549 -0.001258 0.001549 -0.19687 9.45425 23.88343 -0.014479 0.000269 0.005953 0.48917 7.99499 18.90772 -0.002930 -0.003616 -0.004224 3.40836 4.50395 23.88343 -0.014479 0.000269 0.005953 4.09441 3.04470 18.90772 -0.002930 -0.003616 -0.004224 ----------------------------------------------------------------------------------- total drift: -0.004170 -0.004447 0.001426 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7926490552 eV energy without entropy= -504.7926490552 energy(sigma->0) = -504.79264906 d Force = 0.3852606E-03[ 0.332E-03, 0.438E-03] d Energy = 0.3903114E-03-0.505E-05 d Force =-0.3618177E+01[-0.362E+01,-0.362E+01] d Ewald =-0.3618176E+01-0.672E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000390 1 .order -0.000385 -0.000438 -0.000332 (g-gl).g = 0.128E-02 g.g = 0.233E-02 gl.gl = 0.311E-02 g(Force) = 0.233E-02 g(Stress)= 0.000E+00 ortho = 0.186E-03 gamma = 0.41048 trial = 0.18172 opt step = 0.72688 (harmonic = 0.75368) maximal distance =0.00214271 next E = -504.793167 (d E = -0.00091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6837814E-04 (-0.2710361E-01) number of electron 320.0000025 magnetization augmentation part 24.2942393 magnetization free energy = -0.499472460323E+03 energy without entropy= -0.499472460323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5059208E-03 (-0.6593843E-03) number of electron 320.0000025 magnetization augmentation part 24.2923199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 0.9817 free energy = -0.499472966244E+03 energy without entropy= -0.499472966244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4740278E-04 (-0.2559018E-04) number of electron 320.0000025 magnetization augmentation part 24.2937588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 1.0333 1.7773 free energy = -0.499472918841E+03 energy without entropy= -0.499472918841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6739727E-05 (-0.1321099E-04) number of electron 320.0000025 magnetization augmentation part 24.2939531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 2.3431 0.9036 0.9036 free energy = -0.499472912101E+03 energy without entropy= -0.499472912101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1431923E-05 (-0.2159402E-05) number of electron 320.0000025 magnetization augmentation part 24.2939531 magnetization free energy = -0.499472910670E+03 energy without entropy= -0.499472910670E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6131 4 -44.6131 5-100.0681 6 -96.0586 7-100.0681 8 -96.0586 9 -79.8300 10 -75.7193 11 -79.8300 12 -75.7193 13 -80.1702 14 -75.3314 15 -80.1702 16 -75.3314 17 -79.4051 18 -76.1983 19 -79.4051 20 -76.1983 21 -79.7527 22 -75.9646 23 -79.7527 24 -75.9646 25 -78.5487 26 -77.1158 27 -78.5487 28 -77.1158 29 -78.4228 30 -76.6805 31 -78.4228 32 -76.6805 33 -77.5634 34 -77.3038 35 -77.5634 36 -77.3038 37 -80.7570 38 -80.7277 39 -80.7570 40 -80.7277 41 -80.6941 42 -80.5669 43 -80.6941 44 -80.5669 45 -81.6378 46 -79.8907 47 -81.6378 48 -79.8907 49 -42.4832 50 -39.3772 51 -42.4832 52 -39.3772 53 -42.3240 54 -40.5869 55 -42.3240 56 -40.5869 57 -42.2791 58 -39.8550 59 -42.2791 60 -39.8550 61 -41.8871 62 -39.7974 63 -41.8871 64 -39.7974 65 -41.4029 66 -39.7322 67 -41.4029 68 -39.7322 69 -40.0346 70 -41.0417 71 -40.0346 72 -41.0417 73 -43.7592 74 -44.1597 75 -43.7592 76 -44.1597 77 -44.1233 78 -44.1204 79 -44.1233 80 -44.1204 81 -44.0292 82 -44.0804 83 -44.0292 84 -44.0804 85 -43.4331 86 -44.0442 87 -43.4331 88 -44.0442 89 -45.4776 90 -43.2817 91 -45.4776 92 -43.2817 93 -45.4666 94 -43.2291 95 -45.4666 96 -43.2291 E-fermi : -1.7217 XC(G=0): -4.2435 alpha+bet : -3.1374 Fermi energy: 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-.145E+01 0.523E+02 -.247E+03 0.157E+01 -.579E+02 0.254E+03 -.139E+00 0.564E+01 -.630E+01 -.142E-03 -.942E-04 -.327E-03 -.332E+02 0.221E+02 -.636E+01 0.395E+02 -.248E+02 0.247E+01 -.633E+01 0.268E+01 0.386E+01 0.198E-03 -.126E-03 -.359E-03 -.145E+01 0.523E+02 -.247E+03 0.157E+01 -.579E+02 0.254E+03 -.139E+00 0.564E+01 -.630E+01 -.142E-03 -.942E-04 -.327E-03 -.332E+02 0.221E+02 -.636E+01 0.395E+02 -.248E+02 0.247E+01 -.633E+01 0.268E+01 0.386E+01 0.198E-03 -.126E-03 -.359E-03 ----------------------------------------------------------------------------------------------- 0.190E+01 0.269E+02 0.157E+03 -.199E-12 -.853E-13 0.990E-12 -.192E+01 -.269E+02 -.157E+03 0.241E-01 0.914E-02 0.605E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99817 9.76524 15.14302 0.009611 0.003248 0.004267 3.39294 4.81495 15.14302 0.009611 0.003248 0.004267 6.94167 9.14243 21.22480 -0.005064 -0.002036 0.004871 3.33644 4.19213 21.22480 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0.010160 -0.011016 1.83553 2.92262 21.98741 -0.010589 -0.015292 -0.017158 5.36846 0.55750 20.75717 -0.008883 0.010160 -0.011016 5.44077 7.87291 21.98741 -0.010589 -0.015292 -0.017158 3.41274 5.14039 23.14739 -0.013085 0.012380 -0.007983 3.30559 3.38605 19.39511 0.021137 -0.002080 0.002707 7.01797 0.19009 23.14739 -0.013085 0.012380 -0.007983 6.91083 8.33634 19.39511 0.021137 -0.002080 0.002707 0.93257 1.35541 17.18430 0.000530 -0.004420 -0.004862 5.78783 8.23418 13.36000 0.007388 -0.008244 -0.005660 4.53781 6.30570 17.18430 0.000530 -0.004420 -0.004862 2.18260 3.28388 13.36000 0.007388 -0.008244 -0.005660 1.84542 0.10108 17.00360 0.006722 -0.001233 0.002471 4.77057 9.41868 13.87829 0.016588 -0.013434 0.002992 5.45065 5.05137 17.00360 0.006722 -0.001233 0.002471 1.16533 4.46839 13.87829 0.016588 -0.013434 0.002992 1.12348 4.59153 16.25892 0.029684 0.019791 0.011236 5.76913 5.11721 13.93826 -0.011554 -0.005520 -0.003135 4.72871 9.54183 16.25892 0.029684 0.019791 0.011236 2.16389 0.16691 13.93826 -0.011554 -0.005520 -0.003135 1.47649 6.05840 16.55143 -0.005373 0.020323 0.001005 5.01595 3.82509 13.26091 0.006791 0.005617 -0.006286 5.08173 1.10810 16.55143 -0.005373 0.020323 0.001005 1.41072 8.77538 13.26091 0.006791 0.005617 -0.006286 1.42665 7.88543 15.51614 0.017982 -0.000358 -0.002756 6.12239 1.98515 13.80402 0.012748 0.000243 0.014263 5.03189 2.93513 15.51614 0.017982 -0.000358 -0.002756 2.51715 6.93545 13.80402 0.012748 0.000243 0.014263 0.18093 7.02986 15.18930 0.005892 -0.003231 -0.002442 0.35121 2.35293 14.42691 0.027662 0.011590 -0.003691 3.78616 2.07957 15.18930 0.005892 -0.003231 -0.002442 3.95644 7.30322 14.42691 0.027662 0.011590 -0.003691 1.11201 1.18255 19.85841 -0.000148 -0.000245 0.006146 1.20979 6.94787 21.64736 -0.001385 0.022716 0.007676 4.71724 6.13285 19.85841 -0.000148 -0.000245 0.006146 4.81503 1.99757 21.64736 -0.001385 0.022716 0.007676 2.08749 0.06183 20.46145 0.020046 -0.010808 -0.005231 2.08666 8.20173 21.56549 -0.008062 -0.005113 -0.004169 5.69273 5.01213 20.46145 0.020046 -0.010808 -0.005231 5.69190 3.25143 21.56549 -0.008062 -0.005113 -0.004169 0.95218 4.96455 20.54160 -0.000139 -0.003902 0.001297 0.98888 3.22234 21.56014 0.007453 -0.002959 0.002227 4.55741 0.01425 20.54160 -0.000139 -0.003902 0.001297 4.59411 8.17263 21.56014 0.007453 -0.002959 0.002227 1.92909 6.10319 19.94309 0.003374 -0.005039 0.013978 1.84288 1.97194 21.70559 -0.000282 0.016841 0.003130 5.53432 1.15289 19.94309 0.003374 -0.005039 0.013978 5.44812 6.92223 21.70559 -0.000282 0.016841 0.003130 2.74820 5.82060 23.35482 0.003757 0.002205 -0.011034 2.48598 3.18459 18.88583 -0.011686 -0.002903 -0.004508 6.35343 0.87031 23.35482 0.003757 0.002205 -0.011034 6.09122 8.13489 18.88583 -0.011686 -0.002903 -0.004508 -0.19994 9.45540 23.88350 -0.014720 -0.002920 0.009415 0.48864 7.99512 18.90736 -0.011418 0.000489 0.000602 3.40529 4.50510 23.88350 -0.014720 -0.002920 0.009415 4.09387 3.04482 18.90736 -0.011418 0.000489 0.000602 ----------------------------------------------------------------------------------- total drift: 0.001120 -0.005499 0.005817 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7931571394 eV energy without entropy= -504.7931571394 energy(sigma->0) = -504.79315714 d Force = 0.5051930E-03[ 0.130E-04, 0.997E-03] d Energy = 0.5080842E-03-0.289E-05 d Force =-0.1085548E+02[-0.109E+02,-0.109E+02] d Ewald =-0.1085548E+02 0.346E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2282376E-03 (-0.5020237E-02) number of electron 320.0000025 magnetization augmentation part 24.2943999 magnetization free energy = -0.499473140339E+03 energy without entropy= -0.499473140339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9363643E-04 (-0.1112698E-03) number of electron 320.0000025 magnetization augmentation part 24.2940162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 0.9308 free energy = -0.499473233975E+03 energy without entropy= -0.499473233975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6580289E-05 (-0.3015567E-05) number of electron 320.0000025 magnetization augmentation part 24.2940162 magnetization free energy = -0.499473227395E+03 energy without entropy= -0.499473227395E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6139 4 -44.6139 5-100.0691 6 -96.0594 7-100.0691 8 -96.0594 9 -79.8324 10 -75.7197 11 -79.8324 12 -75.7197 13 -80.1710 14 -75.3318 15 -80.1710 16 -75.3318 17 -79.4031 18 -76.1984 19 -79.4031 20 -76.1984 21 -79.7547 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288992 Edisp (eV): -5.32031 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 78936.03905 79371.02283-85873.04453 -391.01287 374.22516 330.67099 Hartree 83725.50668 84072.20928-78109.63104 -205.89145 182.26502 190.75612 E(xc) -1470.85735 -1470.12097 -1473.78028 -0.87372 1.01475 0.90531 Local ************************159618.62811 563.28609 -518.33653 -493.30772 n-local -843.07852 -835.30134 -857.22020 -2.97842 0.58553 1.14779 augment 207.50518 208.57711 219.91601 2.15571 -2.47999 -1.73339 Kinetic 6074.08342 6075.82490 6265.09969 35.67197 -36.86094 -29.58363 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73182 -6.49625 -5.84706 0.09319 -0.12209 -0.00166 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-.139E+01 0.523E+02 -.247E+03 0.151E+01 -.579E+02 0.254E+03 -.133E+00 0.564E+01 -.630E+01 0.111E-02 -.263E-03 -.618E-03 -.332E+02 0.221E+02 -.634E+01 0.395E+02 -.248E+02 0.244E+01 -.633E+01 0.268E+01 0.386E+01 -.247E-03 0.106E-03 0.274E-03 -.139E+01 0.523E+02 -.247E+03 0.151E+01 -.579E+02 0.254E+03 -.133E+00 0.564E+01 -.630E+01 0.111E-02 -.263E-03 -.618E-03 -.332E+02 0.221E+02 -.634E+01 0.395E+02 -.248E+02 0.244E+01 -.633E+01 0.268E+01 0.386E+01 -.247E-03 0.106E-03 0.274E-03 ----------------------------------------------------------------------------------------------- 0.193E+01 0.271E+02 0.157E+03 0.760E-12 0.917E-12 -.779E-12 -.192E+01 -.271E+02 -.157E+03 -.185E-01 -.110E-01 0.713E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99850 9.76510 15.14311 0.008467 0.002319 0.003481 3.39327 4.81480 15.14311 0.008467 0.002319 0.003481 6.94132 9.14241 21.22487 -0.003820 -0.001720 0.003020 3.33609 4.19212 21.22487 -0.003820 -0.001720 0.003020 3.24459 8.20114 19.00981 0.001765 -0.011613 0.001886 3.83671 1.49813 12.63709 -0.011338 0.005093 -0.029648 6.84983 3.25084 19.00981 0.001765 -0.011613 0.001886 0.23147 6.44843 12.63709 -0.011338 0.005093 -0.029648 0.88378 2.46402 18.78682 0.014853 0.001895 0.003726 6.34201 7.37436 12.29344 -0.010215 0.011228 0.006564 4.48901 7.41431 18.78682 0.014853 0.001895 0.003726 2.73678 2.42407 12.29344 -0.010215 0.011228 0.006564 3.32419 8.74040 20.48461 -0.003998 0.012064 0.000654 3.93137 0.32769 11.79965 0.009836 -0.025527 -0.004609 6.92943 3.79011 20.48461 -0.003998 0.012064 0.000654 0.32613 5.27799 11.79965 0.009836 -0.025527 -0.004609 3.11330 9.35311 18.14715 0.004681 0.006745 0.009326 3.58331 1.00005 14.11044 -0.001617 -0.010541 0.036780 6.71853 4.40282 18.14715 0.004681 0.006745 0.009326 -0.02192 5.95034 14.11044 -0.001617 -0.010541 0.036780 2.08217 7.28384 18.94514 -0.030343 -0.006059 -0.009783 5.13367 2.27132 12.70748 0.037473 0.013959 0.017989 5.68740 2.33354 18.94514 -0.030343 -0.006059 -0.009783 1.52843 7.22162 12.70748 0.037473 0.013959 0.017989 1.11554 0.60365 16.59314 0.001614 0.002288 -0.000163 5.45460 8.77416 14.19266 -0.009587 0.004445 -0.009794 4.72077 5.55395 16.59314 0.001614 0.002288 -0.000163 1.84937 3.82387 14.19266 -0.009587 0.004445 -0.009794 1.84335 5.14332 16.62110 -0.010540 -0.028190 -0.007764 4.92162 4.58263 13.91026 0.005582 0.004729 0.001603 5.44859 0.19302 16.62110 -0.010540 -0.028190 -0.007764 1.31638 9.53292 13.91026 0.005582 0.004729 0.001603 0.53553 7.70924 15.89780 -0.007986 0.006180 0.008360 6.73047 1.87493 14.64169 -0.027784 -0.005885 -0.007597 4.14076 2.75895 15.89780 -0.007986 0.006180 0.008360 3.12523 6.82522 14.64169 -0.027784 -0.005885 -0.007597 1.26632 0.59017 20.65712 -0.017128 0.017879 0.000231 1.24390 7.88012 21.99488 -0.005730 -0.015914 -0.012117 4.87156 5.54046 20.65712 -0.017128 0.017879 0.000231 4.84913 2.92982 21.99488 -0.005730 -0.015914 -0.012117 1.76301 5.50790 20.75682 -0.010979 0.004611 -0.006084 1.83520 2.92252 21.98724 -0.006967 -0.007254 -0.012599 5.36825 0.55761 20.75682 -0.010979 0.004611 -0.006084 5.44043 7.87282 21.98724 -0.006967 -0.007254 -0.012599 3.41214 5.14063 23.14716 -0.009225 0.003891 -0.004460 3.30549 3.38611 19.39501 0.009786 -0.000766 0.002732 7.01737 0.19033 23.14716 -0.009225 0.003891 -0.004460 6.91073 8.33640 19.39501 0.009786 -0.000766 0.002732 0.93251 1.35547 17.18410 0.000538 -0.003207 -0.003801 5.78821 8.23386 13.35997 0.005822 -0.005793 -0.001704 4.53774 6.30577 17.18410 0.000538 -0.003207 -0.003801 2.18298 3.28357 13.35997 0.005822 -0.005793 -0.001704 1.84556 0.10123 17.00385 0.005382 -0.000378 0.001776 4.77089 9.41842 13.87815 0.014567 -0.011389 0.002021 5.45080 5.05152 17.00385 0.005382 -0.000378 0.001776 1.16566 4.46813 13.87815 0.014567 -0.011389 0.002021 1.12383 4.59144 16.25886 0.017823 0.010372 0.005373 5.76922 5.11734 13.93819 -0.007976 -0.003262 -0.002731 4.72906 9.54173 16.25886 0.017823 0.010372 0.005373 2.16398 0.16704 13.93819 -0.007976 -0.003262 -0.002731 1.47674 6.05817 16.55161 -0.001691 0.011244 0.001920 5.01627 3.82529 13.26079 0.006441 0.005607 -0.005717 5.08198 1.10787 16.55161 -0.001691 0.011244 0.001920 1.41103 8.77559 13.26079 0.006441 0.005607 -0.005717 1.42709 7.88530 15.51638 0.014280 -0.001266 -0.001355 6.12258 1.98515 13.80427 0.011094 -0.000542 0.013589 5.03233 2.93500 15.51638 0.014280 -0.001266 -0.001355 2.51735 6.93545 13.80427 0.011094 -0.000542 0.013589 0.18134 7.02986 15.18941 0.004366 -0.004595 -0.004709 0.35143 2.35293 14.42722 0.017162 0.005344 -0.000237 3.78657 2.07956 15.18941 0.004366 -0.004595 -0.004709 3.95667 7.30323 14.42722 0.017162 0.005344 -0.000237 1.11188 1.18258 19.85857 0.000373 0.000697 0.003227 1.20955 6.94791 21.64731 -0.001752 0.015982 0.004945 4.71712 6.13288 19.85857 0.000373 0.000697 0.003227 4.81478 1.99761 21.64731 -0.001752 0.015982 0.004945 2.08752 0.06172 20.46142 0.013386 -0.006619 -0.004162 2.08624 8.20171 21.56540 -0.006095 -0.004548 -0.004300 5.69275 5.01201 20.46142 0.013386 -0.006619 -0.004162 5.69147 3.25141 21.56540 -0.006095 -0.004548 -0.004300 0.95189 4.96451 20.54148 0.002365 -0.001574 0.000297 0.98868 3.22232 21.56002 0.003484 -0.002114 0.000658 4.55712 0.01422 20.54148 0.002365 -0.001574 0.000297 4.59392 8.17262 21.56002 0.003484 -0.002114 0.000658 1.92894 6.10319 19.94289 0.002162 -0.003257 0.009904 1.84272 1.97206 21.70546 -0.000564 0.008416 0.000828 5.53417 1.15289 19.94289 0.002162 -0.003257 0.009904 5.44795 6.92235 21.70546 -0.000564 0.008416 0.000828 2.74805 5.82122 23.35406 -0.001152 0.007264 -0.009087 2.48567 3.18462 18.88576 -0.005682 -0.001155 -0.000757 6.35328 0.87092 23.35406 -0.001152 0.007264 -0.009087 6.09091 8.13492 18.88576 -0.005682 -0.001155 -0.000757 -0.20121 9.45580 23.88361 -0.014131 0.001795 0.004133 0.48834 7.99517 18.90722 -0.007003 -0.000881 -0.001848 3.40403 4.50551 23.88361 -0.014131 0.001795 0.004133 4.09358 3.04487 18.90722 -0.007003 -0.000881 -0.001848 ----------------------------------------------------------------------------------- total drift: -0.006646 -0.006050 -0.002225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7935349634 eV energy without entropy= -504.7935349634 energy(sigma->0) = -504.79353496 d Force = 0.3774175E-03[ 0.316E-03, 0.439E-03] d Energy = 0.3778240E-03-0.406E-06 d Force =-0.4600563E+01[-0.460E+01,-0.460E+01] d Ewald =-0.4600563E+01 0.200E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000378 1 .order -0.000377 -0.000439 -0.000316 (g-gl).g = 0.273E-02 g.g = 0.249E-02 gl.gl = 0.233E-02 g(Force) = 0.249E-02 g(Stress)= 0.000E+00 ortho = 0.239E-04 gamma = 1.16816 trial = 0.17415 opt step = 0.62275 (harmonic = 0.62275) maximal distance =0.00221072 next E = -504.793942 (d E = -0.00078) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3077679E-03 (-0.3309300E-01) number of electron 320.0000025 magnetization augmentation part 24.2955905 magnetization free energy = -0.499472926208E+03 energy without entropy= -0.499472926208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5689464E-03 (-0.7069888E-03) number of electron 320.0000025 magnetization augmentation part 24.2947360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 0.9280 free energy = -0.499473495154E+03 energy without entropy= -0.499473495154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4766756E-04 (-0.2061108E-04) number of electron 320.0000025 magnetization augmentation part 24.2952830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 1.0104 1.7257 free energy = -0.499473447486E+03 energy without entropy= -0.499473447486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8226023E-05 (-0.1195217E-04) number of electron 320.0000025 magnetization augmentation part 24.2954273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 2.1847 0.9109 0.9109 free energy = -0.499473439260E+03 energy without entropy= -0.499473439260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7509516E-07 (-0.1709602E-05) number of electron 320.0000025 magnetization augmentation part 24.2954273 magnetization free energy = -0.499473439335E+03 energy without entropy= -0.499473439335E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6507 2 -41.6507 3 -44.6157 4 -44.6157 5-100.0684 6 -96.0571 7-100.0684 8 -96.0571 9 -79.8362 10 -75.7215 11 -79.8362 12 -75.7215 13 -80.1717 14 -75.3308 15 -80.1717 16 -75.3308 17 -79.3964 18 -76.1969 19 -79.3964 20 -76.1969 21 -79.7562 22 -75.9575 23 -79.7562 24 -75.9575 25 -78.5509 26 -77.1145 27 -78.5509 28 -77.1145 29 -78.4231 30 -76.6808 31 -78.4231 32 -76.6808 33 -77.5644 34 -77.3025 35 -77.5644 36 -77.3025 37 -80.7546 38 -80.7324 39 -80.7546 40 -80.7324 41 -80.6929 42 -80.5722 43 -80.6929 44 -80.5722 45 -81.6416 46 -79.8873 47 -81.6416 48 -79.8873 49 -42.4875 50 -39.3696 51 -42.4875 52 -39.3696 53 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-391.20082 374.42520 330.67463 Hartree 83737.58403 84083.93701-78121.53305 -205.83104 182.22351 190.77585 E(xc) -1470.87722 -1470.14348 -1473.80407 -0.87419 1.01535 0.90493 Local ************************159642.63680 563.39579 -518.43194 -493.32496 n-local -843.09439 -835.33818 -857.25468 -2.99818 0.58468 1.13632 augment 207.50669 208.58228 219.93499 2.15115 -2.48539 -1.73089 Kinetic 6074.05993 6075.91934 6265.36971 35.64746 -36.94085 -29.51569 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73174 -6.49815 -5.84859 0.09315 -0.12137 -0.00156 ------------------------------------------------------------------------------------- Total 3.41609 1.36528 -2.98325 0.38331 0.26920 -1.08137 in kB 2.94878 1.17851 -2.57515 0.33088 0.23237 -0.93344 external pressure = 0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors 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0.269E+01 0.387E+01 0.199E-03 -.152E-03 0.168E-03 ----------------------------------------------------------------------------------------------- 0.195E+01 0.276E+02 0.157E+03 0.647E-12 0.490E-12 -.424E-11 -.194E+01 -.276E+02 -.157E+03 -.706E-02 -.463E-02 0.437E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99935 9.76473 15.14334 0.005567 -0.000093 0.001528 3.39412 4.81444 15.14334 0.005567 -0.000093 0.001528 6.94042 9.14238 21.22506 -0.001272 -0.000833 -0.003464 3.33518 4.19209 21.22506 -0.001272 -0.000833 -0.003464 3.24426 8.20025 19.01012 -0.011467 0.009558 -0.006351 3.83755 1.49772 12.63767 0.018622 0.013321 -0.021892 6.84949 3.24995 19.01012 -0.011467 0.009558 -0.006351 0.23231 6.44802 12.63767 0.018622 0.013321 -0.021892 0.88430 2.46462 18.78692 -0.004020 -0.016616 0.010388 6.34345 7.37368 12.29350 -0.030540 0.026710 0.005006 4.48953 7.41491 18.78692 -0.004020 -0.016616 0.010388 2.73821 2.42339 12.29350 -0.030540 0.026710 0.005006 3.32363 8.74132 20.48395 -0.005530 -0.006323 0.024393 3.93276 0.32743 11.80059 0.008735 -0.040884 -0.014896 6.92886 3.79102 20.48395 -0.005530 -0.006323 0.024393 0.32752 5.27773 11.80059 0.008735 -0.040884 -0.014896 3.11373 9.35267 18.14862 -0.003302 0.025537 -0.021911 3.58429 1.00028 14.11075 -0.005951 -0.015437 0.045128 6.71896 4.40238 18.14862 -0.003302 0.025537 -0.021911 -0.02094 5.95057 14.11075 -0.005951 -0.015437 0.045128 2.08023 7.28433 18.94463 0.010134 -0.006819 -0.003701 5.13465 2.27115 12.70798 0.034475 0.014309 0.018036 5.68547 2.33404 18.94463 0.010134 -0.006819 -0.003701 1.52942 7.22145 12.70798 0.034475 0.014309 0.018036 1.11605 0.60386 16.59295 0.008591 -0.004002 0.002783 5.45497 8.77366 14.19293 0.002489 -0.010899 -0.022147 4.72129 5.55415 16.59295 0.008591 -0.004002 0.002783 1.84974 3.82337 14.19293 0.002489 -0.010899 -0.022147 1.84363 5.14197 16.62138 0.013252 0.023820 0.007037 4.92199 4.58348 13.90963 -0.004534 -0.005450 -0.000820 5.44887 0.19167 16.62138 0.013252 0.023820 0.007037 1.31676 9.53378 13.90963 -0.004534 -0.005450 -0.000820 0.53598 7.70948 15.89769 0.006326 0.013505 0.010917 6.73046 1.87444 14.64266 0.003730 0.014340 -0.013802 4.14121 2.75918 15.89769 0.006326 0.013505 0.010917 3.12522 6.82474 14.64266 0.003730 0.014340 -0.013802 1.26595 0.59027 20.65718 -0.000639 0.000021 0.006071 1.24317 7.87968 21.99474 -0.007928 0.003638 -0.003207 4.87119 5.54056 20.65718 -0.000639 0.000021 0.006071 4.84841 2.92939 21.99474 -0.007928 0.003638 -0.003207 1.76248 5.50816 20.75593 -0.015963 -0.011220 0.009230 1.83434 2.92228 21.98679 0.004846 0.013989 0.000026 5.36771 0.55787 20.75593 -0.015963 -0.011220 0.009230 5.43958 7.87257 21.98679 0.004846 0.013989 0.000026 3.41059 5.14125 23.14656 0.005634 -0.026087 0.008849 3.30523 3.38626 19.39475 -0.019116 0.002650 0.004180 7.01583 0.19096 23.14656 0.005634 -0.026087 0.008849 6.91047 8.33655 19.39475 -0.019116 0.002650 0.004180 0.93234 1.35564 17.18359 0.000446 -0.000377 -0.002074 5.78919 8.23304 13.35991 0.001069 0.001257 0.009476 4.53757 6.30593 17.18359 0.000446 -0.000377 -0.002074 2.18395 3.28275 13.35991 0.001069 0.001257 0.009476 1.84594 0.10162 17.00449 0.001624 0.002088 -0.000238 4.77173 9.41776 13.87781 0.009529 -0.006319 -0.000611 5.45117 5.05191 17.00449 0.001624 0.002088 -0.000238 1.16649 4.46747 13.87781 0.009529 -0.006319 -0.000611 1.12472 4.59119 16.25870 -0.015235 -0.015540 -0.010760 5.76944 5.11768 13.93801 0.001320 0.003046 -0.001863 4.72995 9.54149 16.25870 -0.015235 -0.015540 -0.010760 2.16421 0.16738 13.93801 0.001320 0.003046 -0.001863 1.47738 6.05757 16.55207 0.007542 -0.012617 0.003893 5.01709 3.82583 13.26048 0.005230 0.005376 -0.004319 5.08262 1.10728 16.55207 0.007542 -0.012617 0.003893 1.41185 8.77613 13.26048 0.005230 0.005376 -0.004319 1.42823 7.88496 15.51697 0.004597 -0.003840 0.002287 6.12309 1.98515 13.80492 0.005743 -0.002363 0.010541 5.03347 2.93467 15.51697 0.004597 -0.003840 0.002287 2.51785 6.93545 13.80492 0.005743 -0.002363 0.010541 0.18239 7.02984 15.18968 0.000368 -0.008184 -0.010862 0.35201 2.35294 14.42801 -0.009508 -0.010519 0.008430 3.78763 2.07955 15.18968 0.000368 -0.008184 -0.010862 3.95724 7.30324 14.42801 -0.009508 -0.010519 0.008430 1.11156 1.18266 19.85899 0.001368 0.003263 -0.004857 1.20891 6.94800 21.64718 -0.003277 -0.002672 -0.002984 4.71680 6.13295 19.85899 0.001368 0.003263 -0.004857 4.81415 1.99771 21.64718 -0.003277 -0.002672 -0.002984 2.08758 0.06141 20.46135 -0.004002 0.004043 -0.002044 2.08515 8.20166 21.56518 -0.001403 -0.002982 -0.005526 5.69282 5.01171 20.46135 -0.004002 0.004043 -0.002044 5.69039 3.25136 21.56518 -0.001403 -0.002982 -0.005526 0.95114 4.96442 20.54117 0.008991 0.004856 -0.002577 0.98818 3.22228 21.55972 -0.007593 0.000465 -0.003992 4.55637 0.01413 20.54117 0.008991 0.004856 -0.002577 4.59342 8.17257 21.55972 -0.007593 0.000465 -0.003992 1.92856 6.10318 19.94238 -0.001389 0.001332 -0.001037 1.84228 1.97235 21.70512 -0.001580 -0.013692 -0.005791 5.53379 1.15288 19.94238 -0.001389 0.001332 -0.001037 5.44752 6.92265 21.70512 -0.001580 -0.013692 -0.005791 2.74766 5.82281 23.35212 -0.015214 0.021839 -0.004978 2.48488 3.18470 18.88558 0.009254 0.003622 0.008537 6.35289 0.87252 23.35212 -0.015214 0.021839 -0.004978 6.09011 8.13500 18.88558 0.009254 0.003622 0.008537 -0.20448 9.45684 23.88389 -0.014400 0.015657 -0.011573 0.48758 7.99530 18.90689 0.004380 -0.004475 -0.008457 3.40076 4.50655 23.88389 -0.014400 0.015657 -0.011573 4.09281 3.04500 18.90689 0.004380 -0.004475 -0.008457 ----------------------------------------------------------------------------------- total drift: 0.003140 -0.005909 0.003000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7939047656 eV energy without entropy= -504.7939047656 energy(sigma->0) = -504.79390477 d Force = 0.3723715E-03[-0.694E-04, 0.814E-03] d Energy = 0.3698022E-03 0.257E-05 d Force =-0.1184903E+02[-0.118E+02,-0.119E+02] d Ewald =-0.1184903E+02-0.665E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1004251E-03 (-0.7863067E-02) number of electron 320.0000025 magnetization augmentation part 24.2938265 magnetization free energy = -0.499473338835E+03 energy without entropy= -0.499473338835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1512676E-03 (-0.1808892E-03) number of electron 320.0000025 magnetization augmentation part 24.2947579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 0.9674 free energy = -0.499473490103E+03 energy without entropy= -0.499473490103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1390748E-04 (-0.5510504E-05) number of electron 320.0000025 magnetization augmentation part 24.2942951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5073 0.9589 2.0557 free energy = -0.499473476195E+03 energy without entropy= -0.499473476195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2772867E-07 (-0.4285434E-05) number of electron 320.0000025 magnetization augmentation part 24.2942951 magnetization free energy = -0.499473476168E+03 energy without entropy= -0.499473476168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6502 2 -41.6502 3 -44.6151 4 -44.6151 5-100.0689 6 -96.0607 7-100.0689 8 -96.0607 9 -79.8367 10 -75.7256 11 -79.8367 12 -75.7256 13 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-43.2288 E-fermi : -1.7238 XC(G=0): -4.2235 alpha+bet : -3.1374 Fermi energy: -1.7238489925 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5199 2.00000 2 -28.5018 2.00000 3 -26.3436 2.00000 4 -26.3339 2.00000 5 -25.7156 2.00000 6 -25.6187 2.00000 7 -25.5187 2.00000 8 -25.4388 2.00000 9 -25.4158 2.00000 10 -25.1830 2.00000 11 -25.0649 2.00000 12 -25.0181 2.00000 13 -24.6097 2.00000 14 -24.6018 2.00000 15 -24.4794 2.00000 16 -24.4573 2.00000 17 -24.3830 2.00000 18 -24.3631 2.00000 19 -24.3137 2.00000 20 -24.2997 2.00000 21 -24.1346 2.00000 22 -24.0336 2.00000 23 -23.3140 2.00000 24 -23.2887 2.00000 25 -23.1518 2.00000 26 -23.1493 2.00000 27 -22.1865 2.00000 28 -22.1864 2.00000 29 -21.8468 2.00000 30 -21.8381 2.00000 31 -21.6514 2.00000 32 -21.5681 2.00000 33 -21.3373 2.00000 34 -21.2239 2.00000 35 -20.4120 2.00000 36 -20.3456 2.00000 37 -20.3162 2.00000 38 -20.2883 2.00000 39 -20.1403 2.00000 40 -20.0651 2.00000 41 -14.8292 2.00000 42 -14.4355 2.00000 43 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0.003 -0.004 0.044 -0.010 0.022 -0.001 -0.018 -0.004 0.007 0.002 0.000 -0.001 0.005 0.013 0.007 -0.010 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288972 Edisp (eV): -5.32080 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 78953.07962 79387.45071-85891.34726 -391.22537 374.71169 330.96161 Hartree 83742.42771 84088.45447-78127.32172 -205.87693 182.31530 190.90303 E(xc) -1470.85439 -1470.12115 -1473.78380 -0.87479 1.01670 0.90529 Local ************************159654.52623 563.47244 -518.80265 -493.71083 n-local -843.05891 -835.32092 -857.25699 -2.99174 0.59450 1.13066 augment 207.49237 208.56549 219.92468 2.15105 -2.48767 -1.73031 Kinetic 6073.89681 6075.76595 6265.36726 35.64763 -37.00893 -29.49688 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73154 -6.49845 -5.84912 0.09331 -0.12122 -0.00150 ------------------------------------------------------------------------------------- Total 3.30138 1.29290 -3.00208 0.39560 0.21772 -1.03892 in kB 2.84976 1.11603 -2.59140 0.34149 0.18793 -0.89680 external pressure = 0.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.001133 3.39459 4.81426 15.14347 0.003791 -0.001930 0.001133 6.93997 9.14236 21.22510 -0.000105 -0.000578 -0.005079 3.33474 4.19206 21.22510 -0.000105 -0.000578 -0.005079 3.24395 8.19995 19.01018 -0.005387 0.022524 -0.008804 3.83818 1.49770 12.63767 0.019282 0.005100 -0.011391 6.84919 3.24965 19.01018 -0.005387 0.022524 -0.008804 0.23295 6.44799 12.63767 0.019282 0.005100 -0.011391 0.88449 2.46469 18.78710 -0.020240 -0.017382 0.012451 6.34374 7.37370 12.29360 -0.018470 0.015219 0.002358 4.48973 7.41498 18.78710 -0.020240 -0.017382 0.012451 2.73850 2.42341 12.29360 -0.018470 0.015219 0.002358 3.32329 8.74167 20.48395 -0.007488 -0.016214 0.024151 3.93352 0.32679 11.80084 0.005182 -0.019590 -0.004685 6.92853 3.79137 20.48395 -0.007488 -0.016214 0.024151 0.32829 5.27708 11.80084 0.005182 -0.019590 -0.004685 3.11389 9.35279 18.14904 -0.005226 0.020833 -0.025269 3.58468 1.00019 14.11147 -0.003913 -0.008586 0.023708 6.71912 4.40250 18.14904 -0.005226 0.020833 -0.025269 -0.02056 5.95048 14.11147 -0.003913 -0.008586 0.023708 2.07945 7.28448 18.94434 0.024583 -0.006472 -0.001150 5.13555 2.27125 12.70844 0.014673 0.006148 0.009368 5.68468 2.33418 18.94434 0.024583 -0.006472 -0.001150 1.53032 7.22155 12.70844 0.014673 0.006148 0.009368 1.11641 0.60390 16.59289 0.005578 -0.002783 0.001622 5.45518 8.77329 14.19277 0.008744 -0.012303 -0.012744 4.72164 5.55420 16.59289 0.005578 -0.002783 0.001622 1.84994 3.82300 14.19277 0.008744 -0.012303 -0.012744 1.84393 5.14163 16.62160 0.007265 0.014134 0.002443 4.92211 4.58382 13.90932 -0.005544 -0.006548 -0.001097 5.44917 0.19134 16.62160 0.007265 0.014134 0.002443 1.31688 9.53411 13.90932 -0.005544 -0.006548 -0.001097 0.53627 7.70976 15.89778 0.009885 0.011559 0.006011 6.73050 1.87440 14.64294 0.010447 0.012610 -0.005653 4.14150 2.75947 15.89778 0.009885 0.011559 0.006011 3.12527 6.82469 14.64294 0.010447 0.012610 -0.005653 1.26577 0.59032 20.65729 0.005563 -0.004741 0.005327 1.24273 7.87953 21.99463 -0.006525 0.009041 -0.000639 4.87101 5.54061 20.65729 0.005563 -0.004741 0.005327 4.84797 2.92923 21.99463 -0.006525 0.009041 -0.000639 1.76202 5.50815 20.75563 -0.005060 -0.005358 0.012151 1.83400 2.92234 21.98657 0.006808 0.009299 0.001126 5.36726 0.55785 20.75563 -0.005060 -0.005358 0.012151 5.43923 7.87263 21.98657 0.006808 0.009299 0.001126 3.40993 5.14121 23.14638 -0.006387 -0.000154 0.000223 3.30486 3.38636 19.39468 -0.006992 0.001241 0.003438 7.01517 0.19092 23.14638 -0.006387 -0.000154 0.000223 6.91010 8.33666 19.39468 -0.006992 0.001241 0.003438 0.93226 1.35571 17.18331 0.000997 0.000144 -0.001155 5.78966 8.23267 13.36000 0.000358 0.001291 0.008246 4.53750 6.30600 17.18331 0.000997 0.000144 -0.001155 2.18443 3.28238 13.36000 0.000358 0.001291 0.008246 1.84614 0.10183 17.00478 0.003970 0.000511 0.001227 4.77224 9.41737 13.87763 0.003774 -0.001423 -0.003568 5.45137 5.05212 17.00478 0.003970 0.000511 0.001227 1.16701 4.46708 13.87763 0.003774 -0.001423 -0.003568 1.12495 4.59088 16.25848 -0.008067 -0.009993 -0.007217 5.76957 5.11787 13.93790 0.003630 0.004664 -0.000447 4.73018 9.54117 16.25848 -0.008067 -0.009993 -0.007217 2.16433 0.16758 13.93790 0.003630 0.004664 -0.000447 1.47779 6.05713 16.55233 0.005711 -0.007987 0.003646 5.01754 3.82616 13.26028 0.004555 0.004834 -0.003603 5.08302 1.10684 16.55233 0.005711 -0.007987 0.003646 1.41231 8.77645 13.26028 0.004555 0.004834 -0.003603 1.42883 7.88475 15.51728 0.000588 -0.004322 0.004718 6.12340 1.98512 13.80536 0.002310 -0.001774 0.005354 5.03406 2.93446 15.51728 0.000588 -0.004322 0.004718 2.51816 6.93542 13.80536 0.002310 -0.001774 0.005354 0.18290 7.02973 15.18967 0.000547 -0.006506 -0.008743 0.35216 2.35281 14.42849 -0.009575 -0.010252 0.008121 3.78813 2.07944 15.18967 0.000547 -0.006506 -0.008743 3.95739 7.30311 14.42849 -0.009575 -0.010252 0.008121 1.11143 1.18274 19.85913 0.001630 0.003099 -0.005220 1.20857 6.94801 21.64707 -0.004347 -0.008858 -0.005229 4.71667 6.13303 19.85913 0.001630 0.003099 -0.005220 4.81381 1.99772 21.64707 -0.004347 -0.008858 -0.005229 2.08756 0.06132 20.46129 -0.010373 0.007709 0.000017 2.08462 8.20159 21.56500 -0.000035 -0.002048 -0.005289 5.69280 5.01162 20.46129 -0.010373 0.007709 0.000017 5.68985 3.25130 21.56500 -0.000035 -0.002048 -0.005289 0.95090 4.96444 20.54100 0.002310 0.001195 -0.005439 0.98785 3.22226 21.55953 -0.009275 0.001138 -0.004589 4.55613 0.01415 20.54100 0.002310 0.001195 -0.005439 4.59308 8.17256 21.55953 -0.009275 0.001138 -0.004589 1.92836 6.10319 19.94213 -0.003769 -0.000622 -0.000052 1.84206 1.97232 21.70489 -0.001790 -0.010564 -0.004857 5.53360 1.15290 19.94213 -0.003769 -0.000622 -0.000052 5.44729 6.92262 21.70489 -0.001790 -0.010564 -0.004857 2.74728 5.82384 23.35113 -0.002112 0.008440 -0.008640 2.48462 3.18479 18.88561 0.004762 0.003085 0.006072 6.35251 0.87355 23.35113 -0.002112 0.008440 -0.008640 6.08986 8.13508 18.88561 0.004762 0.003085 0.006072 -0.20620 9.45754 23.88387 -0.014633 0.004362 0.001642 0.48727 7.99530 18.90662 -0.001631 -0.001192 -0.003995 3.39903 4.50724 23.88387 -0.014633 0.004362 0.001642 4.09251 3.04501 18.90662 -0.001631 -0.001192 -0.003995 ----------------------------------------------------------------------------------- total drift: -0.009316 -0.001744 -0.011994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7942791002 eV energy without entropy= -504.7942791002 energy(sigma->0) = -504.79427910 d Force = 0.3538154E-03[ 0.241E-03, 0.466E-03] d Energy = 0.3743346E-03-0.205E-04 d Force =-0.3316685E+01[-0.332E+01,-0.332E+01] d Ewald =-0.3316685E+01-0.457E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000374 1 .order -0.000354 -0.000466 -0.000241 (g-gl).g = 0.200E-02 g.g = 0.189E-02 gl.gl = 0.249E-02 g(Force) = 0.189E-02 g(Stress)= 0.000E+00 ortho =-0.155E-03 gamma = 0.80285 trial = 0.26387 opt step = 0.54698 (harmonic = 0.54698) maximal distance =0.00213519 next E = -504.794388 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3313124E-03 (-0.9093094E-02) number of electron 320.0000025 magnetization augmentation part 24.2924297 magnetization free energy = -0.499473144883E+03 energy without entropy= -0.499473144883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1759657E-03 (-0.2127680E-03) number of electron 320.0000025 magnetization augmentation part 24.2935345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.499473320849E+03 energy without entropy= -0.499473320849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1694670E-04 (-0.6735070E-05) number of electron 320.0000025 magnetization augmentation part 24.2930376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4943 0.9548 2.0338 free energy = -0.499473303902E+03 energy without entropy= -0.499473303902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8253701E-06 (-0.5124690E-05) number of electron 320.0000025 magnetization augmentation part 24.2930376 magnetization free energy = -0.499473303077E+03 energy without entropy= -0.499473303077E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6497 2 -41.6497 3 -44.6140 4 -44.6140 5-100.0688 6 -96.0633 7-100.0688 8 -96.0633 9 -79.8369 10 -75.7289 11 -79.8369 12 -75.7289 13 -80.1694 14 -75.3368 15 -80.1694 16 -75.3368 17 -79.3923 18 -76.1921 19 -79.3923 20 -76.1921 21 -79.7603 22 -75.9600 23 -79.7603 24 -75.9600 25 -78.5500 26 -77.1129 27 -78.5500 28 -77.1129 29 -78.4218 30 -76.6795 31 -78.4218 32 -76.6795 33 -77.5591 34 -77.3019 35 -77.5591 36 -77.3019 37 -80.7506 38 -80.7317 39 -80.7506 40 -80.7317 41 -80.6912 42 -80.5704 43 -80.6912 44 -80.5704 45 -81.6413 46 -79.8838 47 -81.6413 48 -79.8838 49 -42.4878 50 -39.3711 51 -42.4878 52 -39.3711 53 -42.3218 54 -40.5924 55 -42.3218 56 -40.5924 57 -42.2869 58 -39.8613 59 -42.2869 60 -39.8613 61 -41.8832 62 -39.7954 63 -41.8832 64 -39.7954 65 -41.3942 66 -39.7330 67 -41.3942 68 -39.7330 69 -40.0276 70 -41.0280 71 -40.0276 72 -41.0280 73 -43.7610 74 -44.1735 75 -43.7610 76 -44.1735 77 -44.1016 78 -44.1264 79 -44.1016 80 -44.1264 81 -44.0268 82 -44.0883 83 -44.0268 84 -44.0883 85 -43.4370 86 -44.0515 87 -43.4370 88 -44.0515 89 -45.4772 90 -43.2736 91 -45.4772 92 -43.2736 93 -45.4719 94 -43.2252 95 -45.4719 96 -43.2252 E-fermi : -1.7232 XC(G=0): -4.2228 alpha+bet : -3.1374 Fermi energy: -1.7231799417 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5174 2.00000 2 -28.4993 2.00000 3 -26.3429 2.00000 4 -26.3332 2.00000 5 -25.7147 2.00000 6 -25.6182 2.00000 7 -25.5169 2.00000 8 -25.4375 2.00000 9 -25.4150 2.00000 10 -25.1820 2.00000 11 -25.0635 2.00000 12 -25.0171 2.00000 13 -24.6081 2.00000 14 -24.5999 2.00000 15 -24.4749 2.00000 16 -24.4527 2.00000 17 -24.3828 2.00000 18 -24.3618 2.00000 19 -24.3120 2.00000 20 -24.2983 2.00000 21 -24.1318 2.00000 22 -24.0314 2.00000 23 -23.3137 2.00000 24 -23.2885 2.00000 25 -23.1507 2.00000 26 -23.1484 2.00000 27 -22.1832 2.00000 28 -22.1831 2.00000 29 -21.8473 2.00000 30 -21.8388 2.00000 31 -21.6521 2.00000 32 -21.5689 2.00000 33 -21.3371 2.00000 34 -21.2238 2.00000 35 -20.4115 2.00000 36 -20.3454 2.00000 37 -20.3159 2.00000 38 -20.2880 2.00000 39 -20.1351 2.00000 40 -20.0600 2.00000 41 -14.8290 2.00000 42 -14.4355 2.00000 43 -14.1967 2.00000 44 -14.1735 2.00000 45 -13.8500 2.00000 46 -13.7252 2.00000 47 -13.4629 2.00000 48 -13.1323 2.00000 49 -12.9558 2.00000 50 -12.8310 2.00000 51 -12.8267 2.00000 52 -12.8077 2.00000 53 -12.5984 2.00000 54 -12.5687 2.00000 55 -12.0492 2.00000 56 -11.8411 2.00000 57 -11.7691 2.00000 58 -11.6318 2.00000 59 -11.5794 2.00000 60 -11.3256 2.00000 61 -11.2970 2.00000 62 -11.2115 2.00000 63 -11.0343 2.00000 64 -10.8517 2.00000 65 -10.8206 2.00000 66 -10.7237 2.00000 67 -10.7012 2.00000 68 -10.6921 2.00000 69 -10.5799 2.00000 70 -10.4720 2.00000 71 -10.3899 2.00000 72 -10.2333 2.00000 73 -10.1634 2.00000 74 -10.0684 2.00000 75 -10.0298 2.00000 76 -10.0147 2.00000 77 -9.9929 2.00000 78 -9.7762 2.00000 79 -9.7561 2.00000 80 -9.7411 2.00000 81 -9.7350 2.00000 82 -9.6338 2.00000 83 -9.6008 2.00000 84 -9.5138 2.00000 85 -9.1835 2.00000 86 -8.8810 2.00000 87 -8.7487 2.00000 88 -8.6858 2.00000 89 -8.5011 2.00000 90 -8.4816 2.00000 91 -8.4796 2.00000 92 -8.3553 2.00000 93 -8.3485 2.00000 94 -8.3064 2.00000 95 -8.2064 2.00000 96 -8.1779 2.00000 97 -8.0978 2.00000 98 -8.0868 2.00000 99 -7.9623 2.00000 100 -7.9565 2.00000 101 -7.9014 2.00000 102 -7.8954 2.00000 103 -7.8868 2.00000 104 -7.8666 2.00000 105 -7.8178 2.00000 106 -7.8085 2.00000 107 -7.7434 2.00000 108 -7.7310 2.00000 109 -7.7108 2.00000 110 -7.5245 2.00000 111 -7.5113 2.00000 112 -7.4847 2.00000 113 -7.4559 2.00000 114 -7.3215 2.00000 115 -7.1665 2.00000 116 -6.9493 2.00000 117 -6.8193 2.00000 118 -6.7977 2.00000 119 -6.7957 2.00000 120 -6.7428 2.00000 121 -6.7056 2.00000 122 -6.6678 2.00000 123 -6.5094 2.00000 124 -6.5051 2.00000 125 -6.3424 2.00000 126 -6.3386 2.00000 127 -6.2307 2.00000 128 -6.2135 2.00000 129 -6.1674 2.00000 130 -6.0810 2.00000 131 -6.0306 2.00000 132 -5.9721 2.00000 133 -5.3831 2.00000 134 -5.3254 2.00000 135 -5.3146 2.00000 136 -5.2139 2.00000 137 -5.0491 2.00000 138 -4.9860 2.00000 139 -4.8678 2.00000 140 -4.7821 2.00000 141 -4.5171 2.00000 142 -4.5041 2.00000 143 -4.4524 2.00000 144 -4.3015 2.00000 145 -4.2917 2.00000 146 -4.1768 2.00000 147 -3.9525 2.00000 148 -3.9296 2.00000 149 -3.8373 2.00000 150 -3.8339 2.00000 151 -3.7301 2.00000 152 -3.7111 2.00000 153 -3.5947 2.00000 154 -3.4514 2.00000 155 -2.4862 2.00000 156 -2.4237 2.00000 157 -2.2775 2.00000 158 -2.1744 2.00000 159 -1.9798 2.00000 160 -1.9571 2.00000 161 -1.4870 0.00000 162 -0.2614 0.00000 163 0.0161 0.00000 164 0.3873 0.00000 165 1.0352 0.00000 166 1.2585 0.00000 167 1.5526 0.00000 168 1.8455 0.00000 169 1.9731 0.00000 170 1.9988 0.00000 171 2.0011 0.00000 172 2.2736 0.00000 173 2.4673 0.00000 174 2.5037 0.00000 175 2.7001 0.00000 176 2.7922 0.00000 177 2.8903 0.00000 178 2.9507 0.00000 179 2.9920 0.00000 180 3.0283 0.00000 181 3.0354 0.00000 182 3.1897 0.00000 183 3.2296 0.00000 184 3.3055 0.00000 185 3.4240 0.00000 186 3.4871 0.00000 187 3.5505 0.00000 188 3.7530 0.00000 189 3.7615 0.00000 190 3.8048 0.00000 191 3.8233 0.00000 192 3.9536 0.00000 193 4.1362 0.00000 194 4.1427 0.00000 195 4.1510 0.00000 196 4.2170 0.00000 197 4.2813 0.00000 198 4.4819 0.00000 199 4.5180 0.00000 200 4.6010 0.00000 201 4.7422 0.00000 202 4.9913 0.00000 203 5.0034 0.00000 204 5.0583 0.00000 205 5.1738 0.00000 206 5.2480 0.00000 207 5.2744 0.00000 208 5.3122 0.00000 209 5.3314 0.00000 210 5.3665 0.00000 211 5.4770 0.00000 212 5.5120 0.00000 213 5.5492 0.00000 214 5.5793 0.00000 215 5.6431 0.00000 216 5.6590 0.00000 217 5.7644 0.00000 218 5.7964 0.00000 219 5.8005 0.00000 220 5.8772 0.00000 221 5.8828 0.00000 222 5.9634 0.00000 223 5.9924 0.00000 224 6.0711 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5107 2.00000 2 -28.5017 2.00000 3 -26.3400 2.00000 4 -26.3352 2.00000 5 -25.6960 2.00000 6 -25.6499 2.00000 7 -25.4942 2.00000 8 -25.4561 2.00000 9 -25.3672 2.00000 10 -25.2516 2.00000 11 -25.0563 2.00000 12 -25.0343 2.00000 13 -24.6653 2.00000 14 -24.6522 2.00000 15 -24.4685 2.00000 16 -24.4574 2.00000 17 -24.4215 2.00000 18 -24.4073 2.00000 19 -24.2034 2.00000 20 -24.1736 2.00000 21 -24.1099 2.00000 22 -24.0351 2.00000 23 -23.3087 2.00000 24 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----------------------------------------------------------------------------------- total drift: -0.009587 -0.001734 -0.013601 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7944686416 eV energy without entropy= -504.7944686416 energy(sigma->0) = -504.79446864 d Force = 0.1486845E-03[ 0.384E-04, 0.259E-03] d Energy = 0.1895414E-03-0.409E-04 d Force =-0.3558140E+01[-0.356E+01,-0.356E+01] d Ewald =-0.3558140E+01-0.471E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4868540E-05 (-0.4736032E-02) number of electron 320.0000025 magnetization augmentation part 24.2916382 magnetization free energy = -0.499473308771E+03 energy without entropy= -0.499473308771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9496072E-04 (-0.1198286E-03) number of electron 320.0000025 magnetization augmentation part 24.2922760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 0.9897 free energy = -0.499473403731E+03 energy without entropy= -0.499473403731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9870288E-05 (-0.3785057E-05) number of electron 320.0000025 magnetization augmentation part 24.2922760 magnetization free energy = -0.499473393861E+03 energy without entropy= -0.499473393861E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6498 2 -41.6498 3 -44.6128 4 -44.6128 5-100.0684 6 -96.0632 7-100.0684 8 -96.0632 9 -79.8359 10 -75.7250 11 -79.8359 12 -75.7250 13 -80.1682 14 -75.3402 15 -80.1682 16 -75.3402 17 -79.3956 18 -76.1929 19 -79.3956 20 -76.1929 21 -79.7594 22 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----------------------------------------------------------------------------------- total drift: -0.006598 0.003054 -0.005375 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7948319923 eV energy without entropy= -504.7948319923 energy(sigma->0) = -504.79483199 d Force = 0.3537044E-03[ 0.245E-03, 0.462E-03] d Energy = 0.3633507E-03-0.965E-05 d Force =-0.1704247E+01[-0.170E+01,-0.170E+01] d Ewald =-0.1704246E+01-0.662E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000363 1 .order -0.000354 -0.000462 -0.000245 (g-gl).g = 0.910E-03 g.g = 0.138E-02 gl.gl = 0.189E-02 g(Force) = 0.138E-02 g(Stress)= 0.000E+00 ortho = 0.136E-03 gamma = 0.48107 trial = 0.32049 opt step = 0.68377 (harmonic = 0.68377) maximal distance =0.00142571 next E = -504.794961 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2954221E-03 (-0.5980362E-02) number of electron 320.0000025 magnetization augmentation part 24.2905778 magnetization free energy = -0.499473108309E+03 energy without entropy= -0.499473108309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1055903E-03 (-0.1411269E-03) number of electron 320.0000025 magnetization augmentation part 24.2912098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0692 1.0692 free energy = -0.499473213900E+03 energy without entropy= -0.499473213900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1137394E-04 (-0.4880468E-05) number of electron 320.0000025 magnetization augmentation part 24.2908793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 1.0058 1.8805 free energy = -0.499473202526E+03 energy without entropy= -0.499473202526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1748580E-05 (-0.2654766E-05) number of electron 320.0000025 magnetization augmentation part 24.2908793 magnetization free energy = -0.499473200777E+03 energy without entropy= -0.499473200777E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6501 2 -41.6501 3 -44.6101 4 -44.6101 5-100.0689 6 -96.0680 7-100.0689 8 -96.0680 9 -79.8359 10 -75.7269 11 -79.8359 12 -75.7269 13 -80.1665 14 -75.3459 15 -80.1665 16 -75.3459 17 -79.3992 18 -76.1934 19 -79.3992 20 -76.1934 21 -79.7579 22 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----------------------------------------------------------------------------------- total drift: -0.008572 -0.000295 -0.010651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7949480059 eV energy without entropy= -504.7949480059 energy(sigma->0) = -504.79494801 d Force = 0.1118428E-03[-0.545E-04, 0.278E-03] d Energy = 0.1160136E-03-0.417E-05 d Force =-0.1932109E+01[-0.193E+01,-0.193E+01] d Ewald =-0.1932109E+01-0.234E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2212161E-04 (-0.2015211E-02) number of electron 320.0000025 magnetization augmentation part 24.2906016 magnetization free energy = -0.499473224647E+03 energy without entropy= -0.499473224647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3681374E-04 (-0.4555731E-04) number of electron 320.0000025 magnetization augmentation part 24.2906952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9848 0.9848 free energy = -0.499473261461E+03 energy without entropy= -0.499473261461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3570774E-05 (-0.1454833E-05) number of electron 320.0000025 magnetization augmentation part 24.2906952 magnetization free energy = -0.499473257890E+03 energy without entropy= -0.499473257890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6503 2 -41.6503 3 -44.6094 4 -44.6094 5-100.0687 6 -96.0681 7-100.0687 8 -96.0681 9 -79.8343 10 -75.7275 11 -79.8343 12 -75.7275 13 -80.1669 14 -75.3463 15 -80.1669 16 -75.3463 17 -79.4011 18 -76.1937 19 -79.4011 20 -76.1937 21 -79.7562 22 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-.901E+00 0.520E+02 -.248E+03 0.968E+00 -.576E+02 0.254E+03 -.844E-01 0.561E+01 -.631E+01 0.686E-03 -.203E-03 -.332E-04 -.331E+02 0.221E+02 -.622E+01 0.395E+02 -.248E+02 0.231E+01 -.633E+01 0.269E+01 0.388E+01 0.608E-04 -.405E-04 -.112E-03 -.901E+00 0.520E+02 -.248E+03 0.968E+00 -.576E+02 0.254E+03 -.844E-01 0.561E+01 -.631E+01 0.686E-03 -.203E-03 -.332E-04 -.331E+02 0.221E+02 -.622E+01 0.395E+02 -.248E+02 0.231E+01 -.633E+01 0.269E+01 0.388E+01 0.608E-04 -.405E-04 -.112E-03 ----------------------------------------------------------------------------------------------- 0.202E+01 0.270E+02 0.157E+03 0.831E-12 -.778E-12 0.235E-11 -.200E+01 -.270E+02 -.157E+03 -.248E-01 0.410E-01 -.151E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00118 9.76389 15.14386 -0.000081 -0.005938 0.000689 3.39594 4.81359 15.14386 -0.000081 -0.005938 0.000689 6.93884 9.14227 21.22492 0.003247 0.000093 -0.001741 3.33360 4.19198 21.22492 0.003247 0.000093 -0.001741 3.24317 8.20073 19.00997 -0.002146 -0.000883 0.015206 3.84052 1.49755 12.63774 -0.028711 0.004523 0.016073 6.84841 3.25043 19.00997 -0.002146 -0.000883 0.015206 0.23529 6.44784 12.63774 -0.028711 0.004523 0.016073 0.88331 2.46407 18.78825 -0.017529 -0.001470 0.005182 6.34457 7.37373 12.29389 0.036423 -0.027536 0.000607 4.48854 7.41436 18.78825 -0.017529 -0.001470 0.005182 2.73933 2.42343 12.29389 0.036423 -0.027536 0.000607 3.32191 8.74139 20.48497 -0.006495 -0.013585 -0.004120 3.93577 0.32518 11.80186 0.007913 0.014539 0.013948 6.92715 3.79109 20.48497 -0.006495 -0.013585 -0.004120 0.33054 5.27548 11.80186 0.007913 0.014539 0.013948 3.11399 9.35388 18.14884 -0.000980 0.011519 -0.012733 3.58573 0.99988 14.11346 0.008471 0.005468 -0.018044 6.71923 4.40359 18.14884 -0.000980 0.011519 -0.012733 -0.01951 5.95017 14.11346 0.008471 0.005468 -0.018044 2.07909 7.28463 18.94358 0.016687 0.005728 -0.005447 5.13786 2.27140 12.70974 -0.003198 -0.008085 -0.003641 5.68433 2.33434 18.94358 0.016687 0.005728 -0.005447 1.53262 7.22169 12.70974 -0.003198 -0.008085 -0.003641 1.11752 0.60396 16.59274 0.004593 0.000213 0.000815 5.45635 8.77175 14.19224 -0.007854 0.017636 0.012121 4.72275 5.55426 16.59274 0.004593 0.000213 0.000815 1.85112 3.82146 14.19224 -0.007854 0.017636 0.012121 1.84479 5.14073 16.62207 -0.004613 -0.021876 -0.007887 4.92222 4.58448 13.90837 0.013438 0.012656 -0.001579 5.45003 0.19043 16.62207 -0.004613 -0.021876 -0.007887 1.31698 9.53477 13.90837 0.013438 0.012656 -0.001579 0.53756 7.71090 15.89804 -0.014449 -0.010428 -0.005960 6.73121 1.87465 14.64393 -0.023329 -0.016109 0.015768 4.14279 2.76060 15.89804 -0.014449 -0.010428 -0.005960 3.12597 6.82495 14.64393 -0.023329 -0.016109 0.015768 1.26569 0.59015 20.65773 -0.019775 0.020730 -0.006422 1.24128 7.87963 21.99435 -0.003533 -0.019593 -0.012571 4.87092 5.54044 20.65773 -0.019775 0.020730 -0.006422 4.84651 2.92934 21.99435 -0.003533 -0.019593 -0.012571 1.76100 5.50814 20.75544 -0.006675 0.002616 -0.004070 1.83336 2.92264 21.98599 -0.013725 -0.010822 -0.014456 5.36624 0.55785 20.75544 -0.006675 0.002616 -0.004070 5.43860 7.87294 21.98599 -0.013725 -0.010822 -0.014456 3.40740 5.14203 23.14562 0.010211 -0.031273 0.011698 3.30411 3.38665 19.39460 -0.000497 0.000701 0.001160 7.01263 0.19174 23.14562 0.010211 -0.031273 0.011698 6.90934 8.33694 19.39460 -0.000497 0.000701 0.001160 0.93214 1.35593 17.18257 0.002242 -0.000675 -0.000532 5.79095 8.23169 13.36049 0.005592 -0.008758 -0.008859 4.53738 6.30623 17.18257 0.002242 -0.000675 -0.000532 2.18571 3.28139 13.36049 0.005592 -0.008758 -0.008859 1.84696 0.10235 17.00570 0.003303 0.000733 0.000625 4.77360 9.41641 13.87688 0.013047 -0.012547 0.001080 5.45220 5.05264 17.00570 0.003303 0.000733 0.000625 1.16837 4.46612 13.87688 0.013047 -0.012547 0.001080 1.12562 4.58991 16.25778 0.012724 0.007358 0.002257 5.77011 5.11867 13.93766 -0.008735 -0.002033 0.002122 4.73086 9.54020 16.25778 0.012724 0.007358 0.002257 2.16487 0.16838 13.93766 -0.008735 -0.002033 0.002122 1.47900 6.05589 16.55320 -0.001500 0.008430 0.002161 5.01893 3.82722 13.25959 0.001538 0.000534 -0.005268 5.08424 1.10559 16.55320 -0.001500 0.008430 0.002161 1.41369 8.77751 13.25959 0.001538 0.000534 -0.005268 1.43037 7.88400 15.51842 0.017326 0.001304 -0.000559 6.12419 1.98500 13.80656 0.003412 0.000639 0.002525 5.03560 2.93370 15.51842 0.017326 0.001304 -0.000559 2.51896 6.93529 13.80656 0.003412 0.000639 0.002525 0.18431 7.02927 15.18939 0.006255 0.007605 0.006199 0.35232 2.35212 14.43009 0.028602 0.012774 -0.004184 3.78954 2.07897 15.18939 0.006255 0.007605 0.006199 3.95756 7.30242 14.43009 0.028602 0.012774 -0.004184 1.11116 1.18305 19.85930 0.000579 -0.004996 0.008803 1.20739 6.94747 21.64649 -0.005569 0.016090 0.004493 4.71639 6.13334 19.85930 0.000579 -0.004996 0.008803 4.81262 1.99717 21.64649 -0.005569 0.016090 0.004493 2.08682 0.06155 20.46122 0.009397 -0.006396 -0.000498 2.08324 8.20138 21.56429 -0.002827 -0.000565 -0.002731 5.69205 5.01184 20.46122 0.009397 -0.006396 -0.000498 5.68847 3.25109 21.56429 -0.002827 -0.000565 -0.002731 0.95005 4.96439 20.54014 0.002070 0.001285 -0.000317 0.98651 3.22229 21.55881 0.008332 -0.003918 0.004086 4.55528 0.01409 20.54014 0.002070 0.001285 -0.000317 4.59174 8.17258 21.55881 0.008332 -0.003918 0.004086 1.92753 6.10308 19.94153 -0.003506 -0.004598 0.009013 1.84135 1.97200 21.70411 -0.001605 0.012948 0.002473 5.53276 1.15279 19.94153 -0.003506 -0.004598 0.009013 5.44659 6.92229 21.70411 -0.001605 0.012948 0.002473 2.74664 5.82652 23.34795 -0.019246 0.024924 -0.002155 2.48390 3.18513 18.88583 -0.002968 0.001423 0.002423 6.35187 0.87623 23.34795 -0.019246 0.024924 -0.002155 6.08914 8.13542 18.88583 -0.002968 0.001423 0.002423 -0.21157 9.45920 23.88437 -0.015106 0.019487 -0.015931 0.48609 7.99542 18.90592 -0.000749 0.000126 -0.001824 3.39366 4.50891 23.88437 -0.015106 0.019487 -0.015931 4.09133 3.04513 18.90592 -0.000749 0.000126 -0.001824 ----------------------------------------------------------------------------------- total drift: -0.005144 0.000347 -0.000228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7951427283 eV energy without entropy= -504.7951427283 energy(sigma->0) = -504.79514273 d Force = 0.1914930E-03[ 0.178E-03, 0.205E-03] d Energy = 0.1947224E-03-0.323E-05 d Force =-0.1920916E+01[-0.192E+01,-0.192E+01] d Ewald =-0.1920916E+01-0.980E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000195 1 .order -0.000191 -0.000205 -0.000178 (g-gl).g = 0.237E-02 g.g = 0.200E-02 gl.gl = 0.138E-02 g(Force) = 0.200E-02 g(Stress)= 0.000E+00 ortho =-0.150E-03 gamma = 1.72271 trial = 0.11764 opt step = 0.47056 (harmonic = 0.88702) maximal distance =0.00193875 next E = -504.795721 (d E = -0.00077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3456359E-03 (-0.1799157E-01) number of electron 320.0000024 magnetization augmentation part 24.2900804 magnetization free energy = -0.499472915825E+03 energy without entropy= -0.499472915825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3094447E-03 (-0.3863165E-03) number of electron 320.0000024 magnetization augmentation part 24.2902973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 0.9878 free energy = -0.499473225270E+03 energy without entropy= -0.499473225270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2603838E-04 (-0.1171792E-04) number of electron 320.0000024 magnetization augmentation part 24.2903116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 1.0329 1.6671 free energy = -0.499473199231E+03 energy without entropy= -0.499473199231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3801972E-05 (-0.5805609E-05) number of electron 320.0000024 magnetization augmentation part 24.2903116 magnetization free energy = -0.499473195429E+03 energy without entropy= -0.499473195429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6502 2 -41.6502 3 -44.6082 4 -44.6082 5-100.0687 6 -96.0700 7-100.0687 8 -96.0700 9 -79.8332 10 -75.7345 11 -79.8332 12 -75.7345 13 -80.1678 14 -75.3472 15 -80.1678 16 -75.3472 17 -79.4030 18 -76.1920 19 -79.4030 20 -76.1920 21 -79.7537 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288978 Edisp (eV): -5.32230 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 78970.88225 79406.66605-85913.48916 -393.08534 374.42764 331.52087 Hartree 83760.69173 84106.50384-78148.51906 -206.97439 181.93467 191.28030 E(xc) -1470.79265 -1470.05209 -1473.71622 -0.87843 1.01746 0.90776 Local ************************159697.99387 566.21670 -518.06087 -494.75944 n-local -843.01909 -835.19283 -857.24412 -2.95624 0.58141 1.17201 augment 207.49499 208.51977 219.87826 2.16407 -2.48725 -1.72707 Kinetic 6074.03450 6075.05414 6264.87984 35.80576 -36.99250 -29.52652 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73491 -6.50140 -5.84806 0.09380 -0.12162 -0.00106 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-.766E+00 0.520E+02 -.248E+03 0.819E+00 -.576E+02 0.254E+03 -.708E-01 0.561E+01 -.632E+01 0.398E-03 -.359E-03 0.102E-03 -.332E+02 0.221E+02 -.617E+01 0.395E+02 -.248E+02 0.226E+01 -.633E+01 0.269E+01 0.388E+01 -.473E-03 0.331E-03 0.786E-04 -.766E+00 0.520E+02 -.248E+03 0.819E+00 -.576E+02 0.254E+03 -.708E-01 0.561E+01 -.632E+01 0.398E-03 -.359E-03 0.102E-03 -.332E+02 0.221E+02 -.617E+01 0.395E+02 -.248E+02 0.226E+01 -.633E+01 0.269E+01 0.388E+01 -.473E-03 0.331E-03 0.786E-04 ----------------------------------------------------------------------------------------------- 0.193E+01 0.263E+02 0.158E+03 0.377E-12 -.508E-12 0.593E-11 -.195E+01 -.263E+02 -.158E+03 0.809E-02 0.198E-01 -.967E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00176 9.76348 15.14403 -0.000125 -0.006571 0.000904 3.39652 4.81318 15.14403 -0.000125 -0.006571 0.000904 6.93843 9.14223 21.22472 0.004202 0.000474 0.002027 3.33319 4.19194 21.22472 0.004202 0.000474 0.002027 3.24284 8.20152 19.00999 -0.004113 -0.007932 0.008809 3.84123 1.49762 12.63797 -0.010964 -0.019384 0.026250 6.84808 3.25123 19.00999 -0.004113 -0.007932 0.008809 0.23599 6.44792 12.63797 -0.010964 -0.019384 0.026250 0.88205 2.46352 18.78900 0.008453 0.011674 -0.004220 6.34545 7.37332 12.29406 0.024521 -0.017748 -0.006014 4.48729 7.41381 18.78900 0.008453 0.011674 -0.004220 2.74022 2.42303 12.29406 0.024521 -0.017748 -0.006014 3.32113 8.74070 20.48567 -0.002718 0.002432 -0.018605 3.93684 0.32471 11.80254 0.004356 0.024706 0.016675 6.92636 3.79041 20.48567 -0.002718 0.002432 -0.018605 0.33161 5.27501 11.80254 0.004356 0.024706 0.016675 3.11391 9.35476 18.14812 0.006553 -0.012312 0.018246 3.58626 0.99978 14.11407 0.008279 0.011451 -0.026677 6.71915 4.40447 18.14812 0.006553 -0.012312 0.018246 -0.01897 5.95008 14.11407 0.008279 0.011451 -0.026677 2.07974 7.28468 18.94321 -0.011873 0.007261 -0.007258 5.13874 2.27132 12.71024 -0.011479 -0.008798 -0.008276 5.68498 2.33439 18.94321 -0.011873 0.007261 -0.007258 1.53351 7.22162 12.71024 -0.011479 -0.008798 -0.008276 1.11807 0.60397 16.59269 0.002243 0.001354 0.001120 5.45689 8.77122 14.19215 -0.008616 0.019154 0.015388 4.72331 5.55427 16.59269 0.002243 0.001354 0.001120 1.85165 3.82093 14.19215 -0.008616 0.019154 0.015388 1.84506 5.14000 16.62211 0.003270 -0.002411 -0.002594 4.92237 4.58483 13.90794 0.015005 0.015577 -0.000635 5.45030 0.18971 16.62211 0.003270 -0.002411 -0.002594 1.31714 9.53513 13.90794 0.015005 0.015577 -0.000635 0.53803 7.71135 15.89810 -0.016755 -0.018046 -0.012030 6.73130 1.87462 14.64460 -0.013426 -0.013591 0.014957 4.14326 2.76105 15.89810 -0.016755 -0.018046 -0.012030 3.12607 6.82492 14.64460 -0.013426 -0.013591 0.014957 1.26551 0.59027 20.65787 -0.022265 0.019927 -0.005090 1.24054 7.87958 21.99408 0.003435 -0.023923 -0.015792 4.87075 5.54057 20.65787 -0.022265 0.019927 -0.005090 4.84578 2.92928 21.99408 0.003435 -0.023923 -0.015792 1.76058 5.50820 20.75551 -0.013922 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13.93760 -0.009362 -0.002914 0.003066 1.47951 6.05551 16.55362 0.001579 -0.001493 0.002524 5.01957 3.82772 13.25919 0.000937 -0.001527 -0.005189 5.08475 1.10521 16.55362 0.001579 -0.001493 0.002524 1.41434 8.77802 13.25919 0.000937 -0.001527 -0.005189 1.43122 7.88365 15.51897 0.016767 0.001745 0.000093 6.12456 1.98494 13.80709 0.002169 0.000900 0.001274 5.03645 2.93335 15.51897 0.016767 0.001745 0.000093 2.51932 6.93524 13.80709 0.002169 0.000900 0.001274 0.18498 7.02912 15.18927 0.007714 0.011649 0.010814 0.35273 2.35193 14.43078 0.021720 0.009301 -0.002572 3.79022 2.07882 15.18927 0.007714 0.011649 0.010814 3.95797 7.30222 14.43078 0.021720 0.009301 -0.002572 1.11109 1.18312 19.85944 -0.002891 -0.002353 0.007459 1.20675 6.94727 21.64622 -0.005920 0.021454 0.006698 4.71633 6.13342 19.85944 -0.002891 -0.002353 0.007459 4.81199 1.99697 21.64622 -0.005920 0.021454 0.006698 2.08643 0.06170 20.46120 0.013206 -0.009494 0.001095 2.08266 8.20129 21.56389 -0.008041 -0.002461 0.000045 5.69166 5.01199 20.46120 0.013206 -0.009494 0.001095 5.68790 3.25099 21.56389 -0.008041 -0.002461 0.000045 0.94964 4.96434 20.53966 0.007307 0.004366 0.005625 0.98592 3.22227 21.55850 0.013789 -0.006071 0.006695 4.55488 0.01404 20.53966 0.007307 0.004366 0.005625 4.59116 8.17257 21.55850 0.013789 -0.006071 0.006695 1.92704 6.10293 19.94141 -0.000310 -0.003516 0.011231 1.84101 1.97197 21.70378 -0.001565 0.013614 0.002872 5.53227 1.15264 19.94141 -0.000310 -0.003516 0.011231 5.44625 6.92227 21.70378 -0.001565 0.013614 0.002872 2.74618 5.82798 23.34646 -0.009543 0.014437 -0.004202 2.48357 3.18532 18.88600 -0.003788 0.000608 0.002478 6.35142 0.87768 23.34646 -0.009543 0.014437 -0.004202 6.08880 8.13562 18.88600 -0.003788 0.000608 0.002478 -0.21418 9.46013 23.88447 -0.015677 0.009756 -0.004425 0.48547 7.99551 18.90562 0.005213 -0.001789 -0.003936 3.39105 4.50984 23.88447 -0.015677 0.009756 -0.004425 4.09071 3.04521 18.90562 0.005213 -0.001789 -0.003936 ----------------------------------------------------------------------------------- total drift: -0.011166 0.008337 -0.011224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7954933444 eV energy without entropy= -504.7954933444 energy(sigma->0) = -504.79549334 d Force = 0.3215792E-03[ 0.109E-03, 0.534E-03] d Energy = 0.3506161E-03-0.290E-04 d Force =-0.5760731E+01[-0.576E+01,-0.576E+01] d Ewald =-0.5760731E+01-0.263E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9683900E-04 (-0.1214081E-02) number of electron 320.0000024 magnetization augmentation part 24.2900670 magnetization free energy = -0.499473102392E+03 energy without entropy= -0.499473102392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2240531E-04 (-0.2781240E-04) number of electron 320.0000024 magnetization augmentation part 24.2901245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0146 1.0146 free energy = -0.499473124798E+03 energy without entropy= -0.499473124798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1995315E-05 (-0.9579690E-06) number of electron 320.0000024 magnetization augmentation part 24.2901245 magnetization free energy = -0.499473122802E+03 energy without entropy= -0.499473122802E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6502 2 -41.6502 3 -44.6078 4 -44.6078 5-100.0687 6 -96.0703 7-100.0687 8 -96.0703 9 -79.8314 10 -75.7344 11 -79.8314 12 -75.7344 13 -80.1687 14 -75.3475 15 -80.1687 16 -75.3475 17 -79.4054 18 -76.1925 19 -79.4054 20 -76.1925 21 -79.7519 22 -75.9736 23 -79.7519 24 -75.9736 25 -78.5492 26 -77.1146 27 -78.5492 28 -77.1146 29 -78.4254 30 -76.6797 31 -78.4254 32 -76.6797 33 -77.5533 34 -77.3051 35 -77.5533 36 -77.3051 37 -80.7486 38 -80.7209 39 -80.7486 40 -80.7209 41 -80.6925 42 -80.5603 43 -80.6925 44 -80.5603 45 -81.6332 46 -79.8876 47 -81.6332 48 -79.8876 49 -42.4869 50 -39.3840 51 -42.4869 52 -39.3840 53 -42.3207 54 -40.5885 55 -42.3207 56 -40.5885 57 -42.2892 58 -39.8555 59 -42.2892 60 -39.8555 61 -41.8871 62 -39.8034 63 -41.8871 64 -39.8034 65 -41.3973 66 -39.7373 67 -41.3973 68 -39.7373 69 -40.0077 70 -41.0397 71 -40.0077 72 -41.0397 73 -43.7524 74 -44.1540 75 -43.7524 76 -44.1540 77 -44.1125 78 -44.1120 79 -44.1125 80 -44.1120 81 -44.0237 82 -44.0711 83 -44.0237 84 -44.0711 85 -43.4346 86 -44.0369 87 -43.4346 88 -44.0369 89 -45.4762 90 -43.2769 91 -45.4762 92 -43.2769 93 -45.4597 94 -43.2306 95 -45.4597 96 -43.2306 E-fermi : -1.7228 XC(G=0): -4.2301 alpha+bet : -3.1374 Fermi energy: -1.7228082424 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288980 Edisp (eV): -5.32240 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 78972.34236 79408.36322-85915.16014 -393.32806 374.27484 331.60718 Hartree 83762.29506 84108.13613-78150.21870 -207.07218 181.83960 191.31577 E(xc) -1470.79148 -1470.04987 -1473.71375 -0.87885 1.01708 0.90796 Local ************************159701.39612 566.53287 -517.81892 -494.87693 n-local -843.01547 -835.18572 -857.24928 -2.96103 0.58022 1.17435 augment 207.49944 208.51790 219.87521 2.16489 -2.48599 -1.72717 Kinetic 6074.09447 6075.01403 6264.83993 35.82902 -36.97109 -29.53293 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73533 -6.50173 -5.84780 0.09382 -0.12166 -0.00103 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0.004403 0.000648 0.002948 3.24276 8.20173 19.01000 -0.004444 -0.012564 0.007506 3.84141 1.49764 12.63803 -0.007277 -0.025303 0.028549 6.84799 3.25143 19.01000 -0.004444 -0.012564 0.007506 0.23618 6.44793 12.63803 -0.007277 -0.025303 0.028549 0.88173 2.46338 18.78919 0.010572 0.013811 -0.004437 6.34568 7.37321 12.29410 0.024816 -0.016668 -0.007177 4.48696 7.41367 18.78919 0.010572 0.013811 -0.004437 2.74044 2.42292 12.29410 0.024816 -0.016668 -0.007177 3.32092 8.74052 20.48584 -0.003681 0.004921 -0.020491 3.93712 0.32459 11.80271 0.005962 0.026338 0.018916 6.92616 3.79023 20.48584 -0.003681 0.004921 -0.020491 0.33189 5.27488 11.80271 0.005962 0.026338 0.018916 3.11389 9.35499 18.14794 0.007636 -0.014349 0.022581 3.58640 0.99976 14.11423 0.009784 0.012561 -0.027151 6.71912 4.40470 18.14794 0.007636 -0.014349 0.022581 -0.01883 5.95005 14.11423 0.009784 0.012561 -0.027151 2.07991 7.28470 18.94312 -0.016167 0.008836 -0.009030 5.13897 2.27130 12.71037 -0.011305 -0.009502 -0.007540 5.68515 2.33440 18.94312 -0.016167 0.008836 -0.009030 1.53374 7.22160 12.71037 -0.011305 -0.009502 -0.007540 1.11821 0.60397 16.59268 0.003519 0.001393 0.000635 5.45702 8.77109 14.19212 -0.007496 0.018331 0.015613 4.72345 5.55427 16.59268 0.003519 0.001393 0.000635 1.85179 3.82079 14.19212 -0.007496 0.018331 0.015613 1.84513 5.13982 16.62212 0.005433 -0.000417 -0.001710 4.92241 4.58492 13.90783 0.016013 0.017516 -0.001798 5.45037 0.18952 16.62212 0.005433 -0.000417 -0.001710 1.31717 9.53522 13.90783 0.016013 0.017516 -0.001798 0.53815 7.71146 15.89811 -0.016254 -0.018546 -0.013300 6.73133 1.87462 14.64477 -0.011132 -0.012826 0.017034 4.14338 2.76117 15.89811 -0.016254 -0.018546 -0.013300 3.12609 6.82491 14.64477 -0.011132 -0.012826 0.017034 1.26547 0.59030 20.65790 -0.023405 0.020503 -0.004885 1.24035 7.87957 21.99402 0.003230 -0.024814 -0.017217 4.87070 5.54060 20.65790 -0.023405 0.020503 -0.004885 4.84559 2.92927 21.99402 0.003230 -0.024814 -0.017217 1.76048 5.50821 20.75553 -0.016768 -0.000897 -0.015565 1.83293 2.92266 21.98546 -0.019770 -0.008889 -0.016381 5.36571 0.55792 20.75553 -0.016768 -0.000897 -0.015565 5.43817 7.87296 21.98546 -0.019770 -0.008889 -0.016381 3.40606 5.14213 23.14539 -0.000514 -0.005337 -0.000706 3.30382 3.38681 19.39463 -0.007292 0.000402 -0.000812 7.01130 0.19183 23.14539 -0.000514 -0.005337 -0.000706 6.90905 8.33710 19.39463 -0.007292 0.000402 -0.000812 0.93214 1.35605 17.18217 0.002507 -0.001232 -0.000164 5.79171 8.23103 13.36068 0.005116 -0.007863 -0.009258 4.53738 6.30634 17.18217 0.002507 -0.001232 -0.000164 2.18648 3.28074 13.36068 0.005116 -0.007863 -0.009258 1.84756 0.10261 17.00623 0.001334 0.002024 -0.000370 4.77452 9.41573 13.87642 0.011246 -0.011185 0.000183 5.45279 5.05290 17.00623 0.001334 0.002024 -0.000370 1.16928 4.46544 13.87642 0.011246 -0.011185 0.000183 1.12626 4.58952 16.25744 -0.000964 -0.001436 -0.004724 5.77032 5.11915 13.93759 -0.009704 -0.003088 0.003107 4.73150 9.53982 16.25744 -0.000964 -0.001436 -0.004724 2.16509 0.16886 13.93759 -0.009704 -0.003088 0.003107 1.47964 6.05541 16.55373 0.002258 -0.003764 0.002455 5.01974 3.82786 13.25909 0.000804 -0.001800 -0.005319 5.08488 1.10511 16.55373 0.002258 -0.003764 0.002455 1.41450 8.77815 13.25909 0.000804 -0.001800 -0.005319 1.43144 7.88356 15.51911 0.016546 0.002061 0.000143 6.12465 1.98493 13.80722 0.001748 0.001095 0.000967 5.03667 2.93326 15.51911 0.016546 0.002061 0.000143 2.51942 6.93522 13.80722 0.001748 0.001095 0.000967 0.18516 7.02908 15.18924 0.008009 0.012737 0.011784 0.35284 2.35188 14.43095 0.019673 0.008375 -0.002044 3.79039 2.07878 15.18924 0.008009 0.012737 0.011784 3.95808 7.30217 14.43095 0.019673 0.008375 -0.002044 1.11108 1.18314 19.85947 -0.004004 -0.001538 0.007162 1.20659 6.94722 21.64615 -0.006205 0.022991 0.007136 4.71631 6.13344 19.85947 -0.004004 -0.001538 0.007162 4.81182 1.99692 21.64615 -0.006205 0.022991 0.007136 2.08633 0.06173 20.46119 0.013920 -0.010101 0.001554 2.08251 8.20126 21.56378 -0.009437 -0.002752 0.000561 5.69156 5.01203 20.46119 0.013920 -0.010101 0.001554 5.68775 3.25096 21.56378 -0.009437 -0.002752 0.000561 0.94954 4.96432 20.53953 0.008628 0.005338 0.007095 0.98577 3.22227 21.55842 0.015048 -0.006551 0.007177 4.55477 0.01403 20.53953 0.008628 0.005338 0.007095 4.59101 8.17256 21.55842 0.015048 -0.006551 0.007177 1.92691 6.10289 19.94138 0.000428 -0.003066 0.011623 1.84093 1.97196 21.70370 -0.001697 0.013741 0.002769 5.53215 1.15260 19.94138 0.000428 -0.003066 0.011623 5.44616 6.92226 21.70370 -0.001697 0.013741 0.002769 2.74606 5.82835 23.34608 -0.007312 0.011872 -0.004810 2.48348 3.18538 18.88604 -0.004078 0.000538 0.002452 6.35130 0.87806 23.34608 -0.007312 0.011872 -0.004810 6.08872 8.13567 18.88604 -0.004078 0.000538 0.002452 -0.21485 9.46038 23.88449 -0.016096 0.007257 -0.001385 0.48531 7.99553 18.90555 0.006664 -0.002153 -0.004590 3.39038 4.51008 23.88449 -0.016096 0.007257 -0.001385 4.09055 3.04523 18.90555 0.006664 -0.002153 -0.004590 ----------------------------------------------------------------------------------- total drift: -0.003939 -0.000613 0.000193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7955273905 eV energy without entropy= -504.7955273905 energy(sigma->0) = -504.79552739 d Force = 0.2609569E-04[ 0.239E-04, 0.283E-04] d Energy = 0.3404607E-04-0.795E-05 d Force =-0.1486280E+01[-0.149E+01,-0.149E+01] d Ewald =-0.1486280E+01 0.192E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2324985E-03 (-0.1913155E-02) number of electron 320.0000024 magnetization augmentation part 24.2915239 magnetization free energy = -0.499473357296E+03 energy without entropy= -0.499473357296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3926442E-04 (-0.5149801E-04) number of electron 320.0000024 magnetization augmentation part 24.2908769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 1.0259 free energy = -0.499473396561E+03 energy without entropy= -0.499473396561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4507761E-05 (-0.2008461E-05) number of electron 320.0000024 magnetization augmentation part 24.2908769 magnetization free energy = -0.499473392053E+03 energy without entropy= -0.499473392053E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6501 2 -41.6501 3 -44.6084 4 -44.6084 5-100.0683 6 -96.0698 7-100.0683 8 -96.0698 9 -79.8303 10 -75.7336 11 -79.8303 12 -75.7336 13 -80.1693 14 -75.3470 15 -80.1693 16 -75.3470 17 -79.4047 18 -76.1936 19 -79.4047 20 -76.1936 21 -79.7517 22 -75.9713 23 -79.7517 24 -75.9713 25 -78.5491 26 -77.1155 27 -78.5491 28 -77.1155 29 -78.4255 30 -76.6803 31 -78.4255 32 -76.6803 33 -77.5544 34 -77.3049 35 -77.5544 36 -77.3049 37 -80.7486 38 -80.7223 39 -80.7486 40 -80.7223 41 -80.6932 42 -80.5612 43 -80.6932 44 -80.5612 45 -81.6335 46 -79.8877 47 -81.6335 48 -79.8877 49 -42.4871 50 -39.3812 51 -42.4871 52 -39.3812 53 -42.3209 54 -40.5926 55 -42.3209 56 -40.5926 57 -42.2890 58 -39.8599 59 -42.2890 60 -39.8599 61 -41.8872 62 -39.8016 63 -41.8872 64 -39.8016 65 -41.3939 66 -39.7360 67 -41.3939 68 -39.7360 69 -40.0118 70 -41.0339 71 -40.0118 72 -41.0339 73 -43.7552 74 -44.1610 75 -43.7552 76 -44.1610 77 -44.1075 78 -44.1138 79 -44.1075 80 -44.1138 81 -44.0277 82 -44.0763 83 -44.0277 84 -44.0763 85 -43.4374 86 -44.0407 87 -43.4374 88 -44.0407 89 -45.4734 90 -43.2776 91 -45.4734 92 -43.2776 93 -45.4617 94 -43.2294 95 -45.4617 96 -43.2294 E-fermi : -1.7216 XC(G=0): -4.2317 alpha+bet : -3.1374 Fermi energy: -1.7216494507 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5155 2.00000 2 -28.4975 2.00000 3 -26.3353 2.00000 4 -26.3256 2.00000 5 -25.7095 2.00000 6 -25.6123 2.00000 7 -25.5145 2.00000 8 -25.4325 2.00000 9 -25.4081 2.00000 10 -25.1762 2.00000 11 -25.0580 2.00000 12 -25.0101 2.00000 13 -24.6101 2.00000 14 -24.6033 2.00000 15 -24.4765 2.00000 16 -24.4543 2.00000 17 -24.3759 2.00000 18 -24.3595 2.00000 19 -24.3163 2.00000 20 -24.2993 2.00000 21 -24.1321 2.00000 22 -24.0298 2.00000 23 -23.3130 2.00000 24 -23.2877 2.00000 25 -23.1529 2.00000 26 -23.1504 2.00000 27 -22.1779 2.00000 28 -22.1774 2.00000 29 -21.8501 2.00000 30 -21.8420 2.00000 31 -21.6563 2.00000 32 -21.5735 2.00000 33 -21.3386 2.00000 34 -21.2250 2.00000 35 -20.4170 2.00000 36 -20.3520 2.00000 37 -20.3240 2.00000 38 -20.2947 2.00000 39 -20.1324 2.00000 40 -20.0575 2.00000 41 -14.8268 2.00000 42 -14.4340 2.00000 43 -14.1911 2.00000 44 -14.1677 2.00000 45 -13.8462 2.00000 46 -13.7210 2.00000 47 -13.4587 2.00000 48 -13.1268 2.00000 49 -12.9451 2.00000 50 -12.8270 2.00000 51 -12.8208 2.00000 52 -12.8028 2.00000 53 -12.5922 2.00000 54 -12.5609 2.00000 55 -12.0445 2.00000 56 -11.8398 2.00000 57 -11.7690 2.00000 58 -11.6364 2.00000 59 -11.5808 2.00000 60 -11.3198 2.00000 61 -11.2917 2.00000 62 -11.2108 2.00000 63 -11.0381 2.00000 64 -10.8566 2.00000 65 -10.8239 2.00000 66 -10.7284 2.00000 67 -10.6993 2.00000 68 -10.6938 2.00000 69 -10.5783 2.00000 70 -10.4689 2.00000 71 -10.3873 2.00000 72 -10.2303 2.00000 73 -10.1612 2.00000 74 -10.0689 2.00000 75 -10.0245 2.00000 76 -10.0117 2.00000 77 -9.9925 2.00000 78 -9.7760 2.00000 79 -9.7587 2.00000 80 -9.7439 2.00000 81 -9.7373 2.00000 82 -9.6336 2.00000 83 -9.6005 2.00000 84 -9.5126 2.00000 85 -9.1851 2.00000 86 -8.8800 2.00000 87 -8.7510 2.00000 88 -8.6836 2.00000 89 -8.4964 2.00000 90 -8.4808 2.00000 91 -8.4773 2.00000 92 -8.3495 2.00000 93 -8.3445 2.00000 94 -8.3016 2.00000 95 -8.2076 2.00000 96 -8.1812 2.00000 97 -8.1005 2.00000 98 -8.0843 2.00000 99 -7.9616 2.00000 100 -7.9536 2.00000 101 -7.8976 2.00000 102 -7.8925 2.00000 103 -7.8859 2.00000 104 -7.8691 2.00000 105 -7.8183 2.00000 106 -7.8075 2.00000 107 -7.7410 2.00000 108 -7.7272 2.00000 109 -7.7104 2.00000 110 -7.5170 2.00000 111 -7.5103 2.00000 112 -7.4841 2.00000 113 -7.4499 2.00000 114 -7.3216 2.00000 115 -7.1691 2.00000 116 -6.9501 2.00000 117 -6.8201 2.00000 118 -6.8032 2.00000 119 -6.7993 2.00000 120 -6.7460 2.00000 121 -6.7071 2.00000 122 -6.6700 2.00000 123 -6.5121 2.00000 124 -6.5076 2.00000 125 -6.3423 2.00000 126 -6.3360 2.00000 127 -6.2279 2.00000 128 -6.2214 2.00000 129 -6.1722 2.00000 130 -6.0829 2.00000 131 -6.0293 2.00000 132 -5.9692 2.00000 133 -5.3824 2.00000 134 -5.3284 2.00000 135 -5.3155 2.00000 136 -5.2157 2.00000 137 -5.0489 2.00000 138 -4.9856 2.00000 139 -4.8712 2.00000 140 -4.7835 2.00000 141 -4.5194 2.00000 142 -4.5067 2.00000 143 -4.4546 2.00000 144 -4.3036 2.00000 145 -4.2936 2.00000 146 -4.1793 2.00000 147 -3.9582 2.00000 148 -3.9345 2.00000 149 -3.8427 2.00000 150 -3.8380 2.00000 151 -3.7363 2.00000 152 -3.7147 2.00000 153 -3.5960 2.00000 154 -3.4522 2.00000 155 -2.4927 2.00000 156 -2.4306 2.00000 157 -2.2848 2.00000 158 -2.1814 2.00000 159 -1.9882 2.00000 160 -1.9654 2.00000 161 -1.4795 0.00000 162 -0.2530 0.00000 163 0.0213 0.00000 164 0.3950 0.00000 165 1.0415 0.00000 166 1.2646 0.00000 167 1.5593 0.00000 168 1.8540 0.00000 169 1.9778 0.00000 170 2.0014 0.00000 171 2.0073 0.00000 172 2.2793 0.00000 173 2.4762 0.00000 174 2.5069 0.00000 175 2.7034 0.00000 176 2.7768 0.00000 177 2.8842 0.00000 178 2.9552 0.00000 179 2.9887 0.00000 180 3.0173 0.00000 181 3.0415 0.00000 182 3.1891 0.00000 183 3.2346 0.00000 184 3.3095 0.00000 185 3.4344 0.00000 186 3.4865 0.00000 187 3.5516 0.00000 188 3.7520 0.00000 189 3.7571 0.00000 190 3.8106 0.00000 191 3.8253 0.00000 192 3.9556 0.00000 193 4.1370 0.00000 194 4.1392 0.00000 195 4.1512 0.00000 196 4.2299 0.00000 197 4.2839 0.00000 198 4.4719 0.00000 199 4.5169 0.00000 200 4.6041 0.00000 201 4.7426 0.00000 202 4.9984 0.00000 203 5.0050 0.00000 204 5.0619 0.00000 205 5.1683 0.00000 206 5.2498 0.00000 207 5.2714 0.00000 208 5.3156 0.00000 209 5.3216 0.00000 210 5.3689 0.00000 211 5.4762 0.00000 212 5.5150 0.00000 213 5.5453 0.00000 214 5.5778 0.00000 215 5.6314 0.00000 216 5.6518 0.00000 217 5.7610 0.00000 218 5.7959 0.00000 219 5.8015 0.00000 220 5.8764 0.00000 221 5.8837 0.00000 222 5.9664 0.00000 223 5.9793 0.00000 224 6.0726 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5089 2.00000 2 -28.4998 2.00000 3 -26.3324 2.00000 4 -26.3276 2.00000 5 -25.6907 2.00000 6 -25.6443 2.00000 7 -25.4906 2.00000 8 -25.4514 2.00000 9 -25.3610 2.00000 10 -25.2459 2.00000 11 -25.0504 2.00000 12 -25.0276 2.00000 13 -24.6637 2.00000 14 -24.6520 2.00000 15 -24.4701 2.00000 16 -24.4590 2.00000 17 -24.4254 2.00000 18 -24.4111 2.00000 19 -24.2019 2.00000 20 -24.1715 2.00000 21 -24.1094 2.00000 22 -24.0333 2.00000 23 -23.3081 2.00000 24 -23.2954 2.00000 25 -23.1520 2.00000 26 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----------------------------------------------------------------------------------- total drift: -0.003872 -0.001274 0.000343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7958123506 eV energy without entropy= -504.7958123506 energy(sigma->0) = -504.79581235 d Force = 0.2823574E-03[ 0.203E-03, 0.362E-03] d Energy = 0.2849601E-03-0.260E-05 d Force =-0.3822505E+01[-0.382E+01,-0.382E+01] d Ewald =-0.3822505E+01-0.110E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000285 1 .order -0.000282 -0.000362 -0.000203 (g-gl).g = 0.677E-03 g.g = 0.166E-02 gl.gl = 0.200E-02 g(Force) = 0.166E-02 g(Stress)= 0.000E+00 ortho = 0.263E-03 gamma = 0.33804 trial = 0.20644 opt step = 0.47108 (harmonic = 0.47108) maximal distance =0.00096318 next E = -504.795940 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4921784E-04 (-0.3116064E-02) number of electron 320.0000024 magnetization augmentation part 24.2931656 magnetization free energy = -0.499473445778E+03 energy without entropy= -0.499473445778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6030490E-04 (-0.8164456E-04) number of electron 320.0000024 magnetization augmentation part 24.2923141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 1.0707 free energy = -0.499473506083E+03 energy without entropy= -0.499473506083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7671792E-05 (-0.3379571E-05) number of electron 320.0000024 magnetization augmentation part 24.2923141 magnetization free energy = -0.499473498412E+03 energy without entropy= -0.499473498412E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1119619E-03 (-0.2034663E-02) number of electron 320.0000023 magnetization augmentation part 24.2938120 magnetization free energy = -0.499473618045E+03 energy without entropy= -0.499473618045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3812394E-04 (-0.5159248E-04) number of electron 320.0000023 magnetization augmentation part 24.2933192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0430 1.0430 free energy = -0.499473656169E+03 energy without entropy= -0.499473656169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4041514E-05 (-0.1814899E-05) number of electron 320.0000023 magnetization augmentation part 24.2933192 magnetization free energy = -0.499473652128E+03 energy without entropy= -0.499473652128E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6501 2 -41.6501 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0.001940 -0.003849 -0.000477 3.39703 4.81256 15.14422 0.001940 -0.003849 -0.000477 6.93823 9.14224 21.22465 0.001264 0.001560 0.000436 3.33300 4.19194 21.22465 0.001264 0.001560 0.000436 3.24243 8.20166 19.01021 -0.002299 -0.012325 -0.002124 3.84182 1.49695 12.63936 0.010317 0.003688 -0.002486 6.84767 3.25137 19.01021 -0.002299 -0.012325 -0.002124 0.23658 6.44725 12.63936 0.010317 0.003688 -0.002486 0.88147 2.46364 18.78945 0.013814 0.007541 -0.004190 6.34699 7.37247 12.29393 -0.002691 0.003898 0.001360 4.48670 7.41393 18.78945 0.013814 0.007541 -0.004190 2.74176 2.42218 12.29393 -0.002691 0.003898 0.001360 3.32024 8.74039 20.48551 -0.005883 0.007939 -0.003945 3.93804 0.32499 11.80367 0.005965 -0.010719 0.000432 6.92547 3.79009 20.48551 -0.005883 0.007939 -0.003945 0.33281 5.27528 11.80367 0.005965 -0.010719 0.000432 3.11416 9.35495 18.14846 0.004826 -0.003125 0.012246 3.58709 1.00014 14.11371 0.001543 -0.001442 0.011078 6.71939 4.40466 18.14846 0.004826 -0.003125 0.012246 -0.01815 5.95043 14.11371 0.001543 -0.001442 0.011078 2.07950 7.28505 18.94252 -0.019319 0.001476 -0.005830 5.13910 2.27090 12.71044 0.006439 0.000587 0.005544 5.68473 2.33475 18.94252 -0.019319 0.001476 -0.005830 1.53387 7.22120 12.71044 0.006439 0.000587 0.005544 1.11869 0.60402 16.59265 0.002163 -0.000166 -0.001099 5.45730 8.77118 14.19260 0.011512 -0.010405 -0.002294 4.72392 5.55432 16.59265 0.002163 -0.000166 -0.001099 1.85207 3.82088 14.19260 0.011512 -0.010405 -0.002294 1.84551 5.13939 16.62208 0.001279 -0.003030 -0.001327 4.92292 4.58563 13.90742 -0.006881 -0.004375 -0.005248 5.45074 0.18910 16.62208 0.001279 -0.003030 -0.001327 1.31769 9.53593 13.90742 -0.006881 -0.004375 -0.005248 0.53812 7.71117 15.89762 0.012756 0.005331 -0.001186 6.73137 1.87435 14.64576 0.012585 0.007097 0.000553 4.14336 2.76088 15.89762 0.012756 0.005331 -0.001186 3.12614 6.82465 14.64576 0.012585 0.007097 0.000553 1.26478 0.59082 20.65790 0.007889 -0.010736 0.002861 1.23998 7.87897 21.99335 -0.005937 0.014966 0.005409 4.87001 5.54111 20.65790 0.007889 -0.010736 0.002861 4.84522 2.92868 21.99335 -0.005937 0.014966 0.005409 1.75971 5.50822 20.75508 0.004786 -0.000444 0.005108 1.83223 2.92249 21.98477 0.010870 0.007191 0.006705 5.36494 0.55792 20.75508 0.004786 -0.000444 0.005108 5.43746 7.87279 21.98477 0.010870 0.007191 0.006705 3.40520 5.14229 23.14514 -0.007914 0.004988 -0.001010 3.30351 3.38687 19.39458 0.001783 -0.001986 -0.003559 7.01043 0.19199 23.14514 -0.007914 0.004988 -0.001010 6.90875 8.33716 19.39458 0.001783 -0.001986 -0.003559 0.93224 1.35608 17.18199 0.002057 0.000186 0.000958 5.79227 8.23045 13.36052 0.002642 -0.001531 0.003499 4.53748 6.30637 17.18199 0.002057 0.000186 0.000958 2.18704 3.28015 13.36052 0.002642 -0.001531 0.003499 1.84793 0.10282 17.00649 0.003290 0.001236 0.001090 4.77525 9.41511 13.87611 -0.001149 0.001396 -0.005543 5.45316 5.05311 17.00649 0.003290 0.001236 0.001090 1.17002 4.46482 13.87611 -0.001149 0.001396 -0.005543 1.12654 4.58927 16.25707 0.002384 0.000564 -0.002994 5.77023 5.11938 13.93768 0.007825 0.006424 0.001258 4.73177 9.53957 16.25707 0.002384 0.000564 -0.002994 2.16499 0.16909 13.93768 0.007825 0.006424 0.001258 1.48007 6.05497 16.55411 0.002873 -0.003572 0.002365 5.02017 3.82816 13.25869 0.001482 0.003361 0.000077 5.08531 1.10468 16.55411 0.002873 -0.003572 0.002365 1.41493 8.77845 13.25869 0.001482 0.003361 0.000077 1.43237 7.88335 15.51956 -0.003872 -0.004057 0.006357 6.12492 1.98492 13.80759 0.001803 -0.000474 0.004741 5.03760 2.93306 15.51956 -0.003872 -0.004057 0.006357 2.51968 6.93522 13.80759 0.001803 -0.000474 0.004741 0.18585 7.02943 15.18955 0.000762 0.000525 -0.002491 0.35350 2.35186 14.43142 -0.007471 -0.007602 0.006587 3.79109 2.07913 15.18955 0.000762 0.000525 -0.002491 3.95873 7.30215 14.43142 -0.007471 -0.007602 0.006587 1.11081 1.18327 19.85966 -0.006641 0.007419 -0.005749 1.20591 6.94761 21.64610 -0.007218 -0.015329 -0.008217 4.71605 6.13357 19.85966 -0.006641 0.007419 -0.005749 4.81115 1.99732 21.64610 -0.007218 -0.015329 -0.008217 2.08633 0.06161 20.46133 -0.012423 0.006439 0.006874 2.08182 8.20108 21.56351 0.000742 -0.001667 -0.005125 5.69157 5.01191 20.46133 -0.012423 0.006439 0.006874 5.68706 3.25078 21.56351 0.000742 -0.001667 -0.005125 0.94947 4.96442 20.53947 -0.010165 -0.005167 -0.001160 0.98575 3.22207 21.55838 -0.012241 0.001918 -0.006539 4.55471 0.01412 20.53947 -0.010165 -0.005167 -0.001160 4.59098 8.17236 21.55838 -0.012241 0.001918 -0.006539 1.92662 6.10273 19.94169 -0.000816 0.004196 -0.003434 1.84063 1.97227 21.70352 -0.002956 -0.008416 -0.004648 5.53186 1.15244 19.94169 -0.000816 0.004196 -0.003434 5.44586 6.92256 21.70352 -0.002956 -0.008416 -0.004648 2.74567 5.82956 23.34490 0.000220 0.004265 -0.007405 2.48305 3.18551 18.88622 -0.005154 -0.000005 0.001200 6.35090 0.87926 23.34490 0.000220 0.004265 -0.007405 6.08828 8.13580 18.88622 -0.005154 -0.000005 0.001200 -0.21717 9.46113 23.88465 -0.015977 0.005105 0.001078 0.48512 7.99553 18.90523 -0.000802 0.001126 0.000263 3.38807 4.51084 23.88465 -0.015977 0.005105 0.001078 4.09036 3.04524 18.90523 -0.000802 0.001126 0.000263 ----------------------------------------------------------------------------------- total drift: -0.005229 -0.002277 0.000533 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7961264271 eV energy without entropy= -504.7961264271 energy(sigma->0) = -504.79612643 d Force = 0.1883771E-03[ 0.135E-03, 0.241E-03] d Energy = 0.1875011E-03 0.876E-06 d Force =-0.3660197E+01[-0.366E+01,-0.366E+01] d Ewald =-0.3660197E+01-0.321E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000188 1 .order -0.000188 -0.000241 -0.000135 (g-gl).g = 0.110E-02 g.g = 0.953E-03 gl.gl = 0.166E-02 g(Force) = 0.953E-03 g(Stress)= 0.000E+00 ortho =-0.334E-04 gamma = 0.66396 trial = 0.25937 opt step = 0.59121 (harmonic = 0.59121) maximal distance =0.00131481 next E = -504.796214 (d E = -0.00028) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2697223E-04 (-0.3323837E-02) number of electron 320.0000023 magnetization augmentation part 24.2948828 magnetization free energy = -0.499473629197E+03 energy without entropy= -0.499473629197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6151399E-04 (-0.8416262E-04) number of electron 320.0000023 magnetization augmentation part 24.2942890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 1.0465 free energy = -0.499473690711E+03 energy without entropy= -0.499473690711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7208913E-05 (-0.3241356E-05) number of electron 320.0000023 magnetization augmentation part 24.2942890 magnetization free energy = -0.499473683502E+03 energy without entropy= -0.499473683502E+03 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----------------------------------------------------------------------------------------------- 0.217E+01 0.263E+02 0.157E+03 0.888E-12 0.281E-12 0.681E-11 -.214E+01 -.263E+02 -.157E+03 -.347E-01 -.274E-01 0.295E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00241 9.76261 15.14428 0.002791 -0.002160 -0.001757 3.39717 4.81232 15.14428 0.002791 -0.002160 -0.001757 6.93823 9.14226 21.22467 -0.000010 0.001527 -0.000906 3.33299 4.19197 21.22467 -0.000010 0.001527 -0.000906 3.24234 8.20149 19.01025 -0.007664 -0.011163 -0.000037 3.84215 1.49677 12.64010 0.001559 0.001963 -0.038398 6.84757 3.25119 19.01025 -0.007664 -0.011163 -0.000037 0.23691 6.44707 12.64010 0.001559 0.001963 -0.038398 0.88155 2.46388 18.78947 0.012972 -0.000162 -0.002610 6.34744 7.37224 12.29383 -0.006275 0.006940 0.008045 4.48678 7.41418 18.78947 0.012972 -0.000162 -0.002610 2.74221 2.42195 12.29383 -0.006275 0.006940 0.008045 3.31992 8.74047 20.48527 -0.004347 0.004317 0.004151 3.93843 0.32501 11.80396 0.005910 -0.011292 0.005376 6.92516 3.79017 20.48527 -0.004347 0.004317 0.004151 0.33319 5.27530 11.80396 0.005910 -0.011292 0.005376 3.11433 9.35481 18.14889 0.002447 0.007560 -0.000249 3.58737 1.00031 14.11348 -0.001968 -0.008381 0.031686 6.71956 4.40452 18.14889 0.002447 0.007560 -0.000249 -0.01786 5.95061 14.11348 -0.001968 -0.008381 0.031686 2.07906 7.28521 18.94224 -0.011052 -0.000569 -0.003950 5.13909 2.27071 12.71046 0.021798 0.007922 0.013821 5.68430 2.33491 18.94224 -0.011052 -0.000569 -0.003950 1.53385 7.22100 12.71046 0.021798 0.007922 0.013821 1.11887 0.60404 16.59262 0.002503 -0.000198 0.000020 5.45758 8.77107 14.19280 0.006714 -0.008251 -0.009759 4.72410 5.55433 16.59262 0.002503 -0.000198 0.000020 1.85234 3.82078 14.19280 0.006714 -0.008251 -0.009759 1.84567 5.13928 16.62206 -0.001640 -0.010141 -0.002435 4.92303 4.58582 13.90720 -0.007377 -0.004195 -0.002993 5.45091 0.18898 16.62206 -0.001640 -0.010141 -0.002435 1.31779 9.53612 13.90720 -0.007377 -0.004195 -0.002993 0.53830 7.71108 15.89734 0.009133 0.011485 0.009843 6.73170 1.87440 14.64613 -0.006038 0.000846 -0.004047 4.14353 2.76079 15.89734 0.009133 0.011485 0.009843 3.12646 6.82470 14.64613 -0.006038 0.000846 -0.004047 1.26467 0.59081 20.65797 0.002517 -0.003294 -0.001532 1.23983 7.87896 21.99316 -0.011571 0.012130 0.008980 4.86991 5.54110 20.65797 0.002517 -0.003294 -0.001532 4.84507 2.92867 21.99316 -0.011571 0.012130 0.008980 1.75946 5.50822 20.75492 0.009960 -0.001126 0.012696 1.83210 2.92253 21.98460 0.012793 0.006177 0.007961 5.36469 0.55793 20.75492 0.009960 -0.001126 0.012696 5.43733 7.87282 21.98460 0.012793 0.006177 0.007961 3.40472 5.14260 23.14495 0.003602 -0.018829 0.009518 3.30347 3.38686 19.39452 -0.002782 -0.001401 -0.003558 7.00995 0.19231 23.14495 0.003602 -0.018829 0.009518 6.90871 8.33715 19.39452 -0.002782 -0.001401 -0.003558 0.93230 1.35609 17.18194 0.002121 -0.000504 0.000062 5.79249 8.23023 13.36049 0.003288 -0.001515 0.004945 4.53754 6.30639 17.18194 0.002121 -0.000504 0.000062 2.18725 3.27993 13.36049 0.003288 -0.001515 0.004945 1.84809 0.10290 17.00659 0.003568 0.001118 0.001322 4.77545 9.41496 13.87591 0.004123 -0.003451 -0.003282 5.45333 5.05320 17.00659 0.003568 0.001118 0.001322 1.17021 4.46466 13.87591 0.004123 -0.003451 -0.003282 1.12662 4.58917 16.25689 0.006298 0.003110 -0.001124 5.77030 5.11954 13.93774 0.006767 0.005056 -0.000314 4.73186 9.53947 16.25689 0.006298 0.003110 -0.001124 2.16506 0.16925 13.93774 0.006767 0.005056 -0.000314 1.48026 6.05475 16.55426 0.001716 0.000599 0.002145 5.02033 3.82830 13.25856 0.002152 0.003308 -0.000529 5.08550 1.10445 16.55426 0.001716 0.000599 0.002145 1.41509 8.77859 13.25856 0.002152 0.003308 -0.000529 1.43258 7.88323 15.51983 0.002360 -0.003637 0.002620 6.12500 1.98492 13.80773 0.005819 -0.000728 0.009809 5.03782 2.93294 15.51983 0.002360 -0.003637 0.002620 2.51976 6.93521 13.80773 0.005819 -0.000728 0.009809 0.18612 7.02959 15.18967 -0.001367 -0.003740 -0.007642 0.35353 2.35170 14.43168 0.004637 -0.000910 0.003423 3.79135 2.07930 15.18967 -0.001367 -0.003740 -0.007642 3.95876 7.30200 14.43168 0.004637 -0.000910 0.003423 1.11062 1.18344 19.85962 -0.004553 0.003015 -0.000629 1.20559 6.94757 21.64599 -0.006746 -0.014420 -0.008208 4.71586 6.13374 19.85962 -0.004553 0.003015 -0.000629 4.81082 1.99727 21.64599 -0.006746 -0.014420 -0.008208 2.08616 0.06166 20.46148 -0.008822 0.004243 0.004805 2.08154 8.20098 21.56339 0.006365 0.000115 -0.007971 5.69139 5.01196 20.46148 -0.008822 0.004243 0.004805 5.68678 3.25068 21.56339 0.006365 0.000115 -0.007971 0.94937 4.96441 20.53945 -0.014488 -0.007403 -0.003876 0.98562 3.22201 21.55830 -0.014328 0.003213 -0.007548 4.55461 0.01411 20.53945 -0.014488 -0.007403 -0.003876 4.59085 8.17230 21.55830 -0.014328 0.003213 -0.007548 1.92652 6.10270 19.94181 -0.001803 0.006673 -0.009326 1.84049 1.97227 21.70341 -0.002707 -0.008315 -0.004583 5.53176 1.15241 19.94181 -0.001803 0.006673 -0.009326 5.44572 6.92257 21.70341 -0.002707 -0.008315 -0.004583 2.74564 5.82991 23.34437 -0.011292 0.016377 -0.004094 2.48280 3.18554 18.88628 -0.001188 0.000748 0.002823 6.35087 0.87962 23.34437 -0.011292 0.016377 -0.004094 6.08804 8.13584 18.88628 -0.001188 0.000748 0.002823 -0.21815 9.46135 23.88484 -0.015366 0.016449 -0.012381 0.48505 7.99555 18.90513 -0.000532 0.000892 -0.000311 3.38709 4.51105 23.88484 -0.015366 0.016449 -0.012381 4.09028 3.04525 18.90513 -0.000532 0.000892 -0.000311 ----------------------------------------------------------------------------------- total drift: -0.006674 -0.003098 0.002638 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7962011314 eV energy without entropy= -504.7962011314 energy(sigma->0) = -504.79620113 d Force = 0.8003899E-04[-0.132E-04, 0.173E-03] d Energy = 0.7470433E-04 0.533E-05 d Force =-0.4683248E+01[-0.468E+01,-0.468E+01] d Ewald =-0.4683249E+01 0.799E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2480024E-04 (-0.2311684E-02) number of electron 320.0000023 magnetization augmentation part 24.2940933 magnetization free energy = -0.499473715511E+03 energy without entropy= -0.499473715511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3672174E-04 (-0.4936662E-04) number of electron 320.0000023 magnetization augmentation part 24.2941811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 0.9463 free energy = -0.499473752233E+03 energy without entropy= -0.499473752233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2388286E-05 (-0.1764435E-05) number of electron 320.0000023 magnetization augmentation part 24.2941811 magnetization free energy = -0.499473749845E+03 energy without entropy= -0.499473749845E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6509 2 -41.6509 3 -44.6137 4 -44.6137 5-100.0695 6 -96.0617 7-100.0695 8 -96.0617 9 -79.8351 10 -75.7222 11 -79.8351 12 -75.7222 13 -80.1720 14 -75.3354 15 -80.1720 16 -75.3354 17 -79.4011 18 -76.1994 19 -79.4011 20 -76.1994 21 -79.7561 22 -75.9635 23 -79.7561 24 -75.9635 25 -78.5517 26 -77.1146 27 -78.5517 28 -77.1146 29 -78.4283 30 -76.6805 31 -78.4283 32 -76.6805 33 -77.5613 34 -77.3030 35 -77.5613 36 -77.3030 37 -80.7521 38 -80.7292 39 -80.7521 40 -80.7292 41 -80.6998 42 -80.5672 43 -80.6998 44 -80.5672 45 -81.6392 46 -79.8881 47 -81.6392 48 -79.8881 49 -42.4896 50 -39.3714 51 -42.4896 52 -39.3714 53 -42.3230 54 -40.5921 55 -42.3230 56 -40.5921 57 -42.2900 58 -39.8648 59 -42.2900 60 -39.8648 61 -41.8932 62 -39.7998 63 -41.8932 64 -39.7998 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----------------------------------------------------------------------------------------------- 0.225E+01 0.264E+02 0.157E+03 -.256E-12 0.313E-12 0.236E-11 -.217E+01 -.264E+02 -.157E+03 -.776E-01 -.163E-01 0.477E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00255 9.76240 15.14429 0.003185 -0.001208 -0.002360 3.39732 4.81211 15.14429 0.003185 -0.001208 -0.002360 6.93823 9.14230 21.22467 -0.000974 0.000869 -0.001697 3.33299 4.19201 21.22467 -0.000974 0.000869 -0.001697 3.24216 8.20120 19.01027 -0.003981 0.001520 -0.004303 3.84242 1.49666 12.64013 0.000982 0.009179 -0.032754 6.84739 3.25090 19.01027 -0.003981 0.001520 -0.004303 0.23719 6.44695 12.64013 0.000982 0.009179 -0.032754 0.88179 2.46407 18.78945 0.004339 -0.004211 0.000438 6.34770 7.37216 12.29386 -0.004102 0.004722 0.007942 4.48703 7.41437 18.78945 0.004339 -0.004211 0.000438 2.74246 2.42186 12.29386 -0.004102 0.004722 0.007942 3.31962 8.74059 20.48514 -0.003084 -0.001185 0.008467 3.93881 0.32487 11.80425 0.006100 -0.016154 0.001844 6.92486 3.79029 20.48514 -0.003084 -0.001185 0.008467 0.33357 5.27516 11.80425 0.006100 -0.016154 0.001844 3.11449 9.35481 18.14922 0.000804 0.006586 -0.003404 3.58756 1.00033 14.11375 -0.002589 -0.008761 0.029689 6.71972 4.40451 18.14922 0.000804 0.006586 -0.003404 -0.01767 5.95063 14.11375 -0.002589 -0.008761 0.029689 2.07857 7.28532 18.94196 -0.004764 -0.004260 -0.002319 5.13938 2.27067 12.71066 0.020950 0.006808 0.013570 5.68381 2.33502 18.94196 -0.004764 -0.004260 -0.002319 1.53414 7.22096 12.71066 0.020950 0.006808 0.013570 1.11905 0.60405 16.59259 0.003148 0.000073 0.001023 5.45788 8.77087 14.19282 0.001699 -0.003456 -0.010622 4.72428 5.55434 16.59259 0.003148 0.000073 0.001023 1.85264 3.82058 14.19282 0.001699 -0.003456 -0.010622 1.84578 5.13905 16.62202 0.001348 -0.006489 -0.000557 4.92300 4.58591 13.90699 -0.001165 0.003326 -0.000810 5.45101 0.18875 16.62202 0.001348 -0.006489 -0.000557 1.31777 9.53620 13.90699 -0.001165 0.003326 -0.000810 0.53856 7.71117 15.89727 0.001610 0.011143 0.014850 6.73187 1.87446 14.64636 -0.011782 -0.003314 -0.001469 4.14379 2.76088 15.89727 0.001610 0.011143 0.014850 3.12663 6.82475 14.64636 -0.011782 -0.003314 -0.001469 1.26463 0.59075 20.65800 -0.008455 0.007875 -0.003979 1.23956 7.87912 21.99314 -0.007836 -0.003128 0.001349 4.86986 5.54105 20.65800 -0.008455 0.007875 -0.003979 4.84479 2.92883 21.99314 -0.007836 -0.003128 0.001349 1.75940 5.50821 20.75497 0.002944 -0.002268 0.007841 1.83218 2.92264 21.98458 -0.000612 -0.000506 -0.000978 5.36464 0.55791 20.75497 0.002944 -0.002268 0.007841 5.43741 7.87293 21.98458 -0.000612 -0.000506 -0.000978 3.40440 5.14258 23.14494 -0.002166 -0.004778 0.002680 3.30340 3.38683 19.39442 -0.003624 0.000209 -0.001377 7.00964 0.19229 23.14494 -0.002166 -0.004778 0.002680 6.90863 8.33713 19.39442 -0.003624 0.000209 -0.001377 0.93238 1.35610 17.18191 0.002241 -0.000930 -0.000686 5.79270 8.23004 13.36053 0.004434 -0.002494 0.003991 4.53761 6.30639 17.18191 0.002241 -0.000930 -0.000686 2.18747 3.27974 13.36053 0.004434 -0.002494 0.003991 1.84827 0.10299 17.00668 0.003458 0.001070 0.001257 4.77565 9.41479 13.87572 0.008394 -0.007274 -0.000782 5.45350 5.05328 17.00668 0.003458 0.001070 0.001257 1.17042 4.46449 13.87572 0.008394 -0.007274 -0.000782 1.12678 4.58914 16.25673 0.002532 0.000226 -0.003027 5.77044 5.11974 13.93778 0.001119 0.001269 -0.000720 4.73201 9.53943 16.25673 0.002532 0.000226 -0.003027 2.16521 0.16945 13.93778 0.001119 0.001269 -0.000720 1.48043 6.05458 16.55441 0.002282 -0.000620 0.002008 5.02048 3.82846 13.25845 0.002384 0.000819 -0.002606 5.08567 1.10428 16.55441 0.002282 -0.000620 0.002008 1.41524 8.77875 13.25845 0.002384 0.000819 -0.002606 1.43278 7.88309 15.52007 0.010122 -0.002183 -0.001135 6.12514 1.98491 13.80797 0.005494 -0.000337 0.008995 5.03802 2.93279 15.52007 0.010122 -0.002183 -0.001135 2.51990 6.93520 13.80797 0.005494 -0.000337 0.008995 0.18630 7.02967 15.18966 -0.001368 -0.004931 -0.008963 0.35362 2.35157 14.43193 0.010375 0.002540 0.001638 3.79154 2.07937 15.18966 -0.001368 -0.004931 -0.008963 3.95885 7.30187 14.43193 0.010375 0.002540 0.001638 1.11042 1.18361 19.85957 -0.001965 -0.001499 0.004315 1.20525 6.94733 21.64579 -0.006073 0.000639 -0.002486 4.71565 6.13391 19.85957 -0.001965 -0.001499 0.004315 4.81048 1.99703 21.64579 -0.006073 0.000639 -0.002486 2.08590 0.06176 20.46166 -0.000260 -0.000752 0.001243 2.08142 8.20090 21.56318 0.002788 -0.000472 -0.005907 5.69114 5.01206 20.46166 -0.000260 -0.000752 0.001243 5.68665 3.25061 21.56318 0.002788 -0.000472 -0.005907 0.94910 4.96430 20.53939 -0.007408 -0.002866 -0.002223 0.98532 3.22201 21.55813 -0.003013 0.000611 -0.001819 4.55433 0.01400 20.53939 -0.007408 -0.002866 -0.002223 4.59055 8.17230 21.55813 -0.003013 0.000611 -0.001819 1.92642 6.10277 19.94177 -0.003194 0.004085 -0.006861 1.84034 1.97216 21.70326 -0.001853 0.000504 -0.001661 5.53166 1.15248 19.94177 -0.003194 0.004085 -0.006861 5.44558 6.92246 21.70326 -0.001853 0.000504 -0.001661 2.74545 5.83041 23.34391 -0.005535 0.010524 -0.005934 2.48260 3.18558 18.88637 -0.000193 0.000724 0.002270 6.35069 0.88012 23.34391 -0.005535 0.010524 -0.005934 6.08783 8.13588 18.88637 -0.000193 0.000724 0.002270 -0.21912 9.46174 23.88481 -0.015490 0.007926 -0.002757 0.48498 7.99557 18.90505 -0.001245 0.000829 -0.001216 3.38612 4.51145 23.88481 -0.015490 0.007926 -0.002757 4.09022 3.04528 18.90505 -0.001245 0.000829 -0.001216 ----------------------------------------------------------------------------------- total drift: -0.001192 -0.007392 0.000460 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7964022346 eV energy without entropy= -504.7964022346 energy(sigma->0) = -504.79640223 d Force = 0.1999955E-03[ 0.149E-03, 0.251E-03] d Energy = 0.2011032E-03-0.111E-05 d Force =-0.1980908E+01[-0.198E+01,-0.198E+01] d Ewald =-0.1980907E+01-0.758E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000201 1 .order -0.000200 -0.000251 -0.000149 (g-gl).g = 0.842E-03 g.g = 0.905E-03 gl.gl = 0.953E-03 g(Force) = 0.905E-03 g(Stress)= 0.000E+00 ortho =-0.398E-04 gamma = 0.88366 trial = 0.28819 opt step = 0.71392 (harmonic = 0.71392) maximal distance =0.00123951 next E = -504.796511 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1742169E-03 (-0.5033787E-02) number of electron 320.0000022 magnetization augmentation part 24.2931843 magnetization free energy = -0.499473578016E+03 energy without entropy= -0.499473578016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7962725E-04 (-0.1055905E-03) number of electron 320.0000022 magnetization augmentation part 24.2932889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.499473657643E+03 energy without entropy= -0.499473657643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6442890E-05 (-0.3717634E-05) number of electron 320.0000022 magnetization augmentation part 24.2932889 magnetization free energy = -0.499473651200E+03 energy without entropy= -0.499473651200E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6506 2 -41.6506 3 -44.6130 4 -44.6130 5-100.0710 6 -96.0621 7-100.0710 8 -96.0621 9 -79.8379 10 -75.7224 11 -79.8379 12 -75.7224 13 -80.1733 14 -75.3380 15 -80.1733 16 -75.3380 17 -79.3991 18 -76.1984 19 -79.3991 20 -76.1984 21 -79.7607 22 -75.9631 23 -79.7607 24 -75.9631 25 -78.5519 26 -77.1143 27 -78.5519 28 -77.1143 29 -78.4287 30 -76.6793 31 -78.4287 32 -76.6793 33 -77.5612 34 -77.3027 35 -77.5612 36 -77.3027 37 -80.7533 38 -80.7280 39 -80.7533 40 -80.7280 41 -80.7007 42 -80.5660 43 -80.7007 44 -80.5660 45 -81.6391 46 -79.8873 47 -81.6391 48 -79.8873 49 -42.4899 50 -39.3719 51 -42.4899 52 -39.3719 53 -42.3228 54 -40.5893 55 -42.3228 56 -40.5893 57 -42.2922 58 -39.8607 59 -42.2922 60 -39.8607 61 -41.8934 62 -39.8007 63 -41.8934 64 -39.8007 65 -41.4062 66 -39.7265 67 -41.4062 68 -39.7265 69 -40.0295 70 -41.0385 71 -40.0295 72 -41.0385 73 -43.7533 74 -44.1613 75 -43.7533 76 -44.1613 77 -44.1161 78 -44.1203 79 -44.1161 80 -44.1203 81 -44.0325 82 -44.0777 83 -44.0325 84 -44.0777 85 -43.4479 86 -44.0415 87 -43.4479 88 -44.0415 89 -45.4777 90 -43.2774 91 -45.4777 92 -43.2774 93 -45.4705 94 -43.2301 95 -45.4705 96 -43.2301 E-fermi : -1.7294 XC(G=0): -4.2374 alpha+bet : -3.1374 Fermi energy: -1.7294222649 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5217 2.00000 2 -28.5037 2.00000 3 -26.3417 2.00000 4 -26.3321 2.00000 5 -25.7141 2.00000 6 -25.6174 2.00000 7 -25.5189 2.00000 8 -25.4367 2.00000 9 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78993.49757 79428.06164-85934.03979 -391.94919 374.44447 331.50593 Hartree 83782.42969 84127.51256-78168.60450 -206.86752 181.97758 191.43340 E(xc) -1470.84931 -1470.11603 -1473.77545 -0.87612 1.01652 0.90775 Local ************************159738.57279 565.25050 -518.13937 -494.86207 n-local -843.07794 -835.26051 -857.25886 -2.95121 0.58790 1.15159 augment 207.50588 208.54991 219.91755 2.15015 -2.48863 -1.72948 Kinetic 6074.15421 6075.48256 6265.27753 35.58062 -37.00186 -29.51767 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73491 -6.50541 -5.84859 0.09392 -0.12085 -0.00129 ------------------------------------------------------------------------------------- Total 3.38411 1.13915 -3.02065 0.43114 0.27578 -1.11185 in kB 2.92117 0.98332 -2.60743 0.37216 0.23805 -0.95975 external pressure = 0.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.440E+00 -.575E+02 0.254E+03 -.356E-01 0.561E+01 -.634E+01 0.107E-02 -.328E-03 -.586E-04 -.331E+02 0.221E+02 -.615E+01 0.394E+02 -.248E+02 0.223E+01 -.632E+01 0.269E+01 0.388E+01 0.213E-03 0.954E-04 0.569E-03 ----------------------------------------------------------------------------------------------- 0.234E+01 0.266E+02 0.157E+03 -.341E-12 0.924E-13 -.342E-11 -.223E+01 -.266E+02 -.157E+03 -.114E+00 -.265E-01 -.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00277 9.76208 15.14431 0.004039 0.000048 -0.002509 3.39753 4.81179 15.14431 0.004039 0.000048 -0.002509 6.93822 9.14236 21.22467 -0.002313 -0.000222 -0.002513 3.33299 4.19206 21.22467 -0.002313 -0.000222 -0.002513 3.24190 8.20077 19.01031 0.001983 0.019405 -0.010431 3.84283 1.49649 12.64018 0.001332 0.020443 -0.019562 6.84713 3.25048 19.01031 0.001983 0.019405 -0.010431 0.23759 6.44679 12.64018 0.001332 0.020443 -0.019562 0.88215 2.46435 18.78942 -0.009952 -0.010601 0.005191 6.34808 7.37204 12.29391 -0.001726 0.001488 0.006334 4.48738 7.41464 18.78942 -0.009952 -0.010601 0.005191 2.74284 2.42174 12.29391 -0.001726 0.001488 0.006334 3.31918 8.74077 20.48496 -0.000495 -0.010165 0.015111 3.93937 0.32466 11.80469 0.005921 -0.022893 -0.004169 6.92441 3.79047 20.48496 -0.000495 -0.010165 0.015111 0.33413 5.27495 11.80469 0.005921 -0.022893 -0.004169 3.11473 9.35480 18.14970 -0.002074 0.005119 -0.009012 3.58784 1.00036 14.11414 -0.003349 -0.009014 0.023292 6.71996 4.40451 18.14970 -0.002074 0.005119 -0.009012 -0.01739 5.95065 14.11414 -0.003349 -0.009014 0.023292 2.07785 7.28549 18.94155 0.006807 -0.009504 0.000722 5.13980 2.27061 12.71096 0.017302 0.003808 0.011697 5.68309 2.33519 18.94155 0.006807 -0.009504 0.000722 1.53457 7.22090 12.71096 0.017302 0.003808 0.011697 1.11930 0.60406 16.59256 0.003376 0.000386 0.002471 5.45832 8.77058 14.19285 -0.007122 0.004054 -0.013347 4.72454 5.55435 16.59256 0.003376 0.000386 0.002471 1.85309 3.82029 14.19285 -0.007122 0.004054 -0.013347 1.84593 5.13871 16.62195 0.005873 0.000056 0.002489 4.92297 4.58604 13.90668 0.008005 0.014097 0.003180 5.45117 0.18841 16.62195 0.005873 0.000056 0.002489 1.31773 9.53633 13.90668 0.008005 0.014097 0.003180 0.53894 7.71130 15.89716 -0.010624 0.010168 0.022316 6.73211 1.87453 14.64670 -0.020176 -0.009636 0.001610 4.14417 2.76101 15.89716 -0.010624 0.010168 0.022316 3.12688 6.82483 14.64670 -0.020176 -0.009636 0.001610 1.26457 0.59068 20.65805 -0.025241 0.025175 -0.008066 1.23915 7.87936 21.99310 -0.001271 -0.026549 -0.010217 4.86980 5.54097 20.65805 -0.025241 0.025175 -0.008066 4.84439 2.92906 21.99310 -0.001271 -0.026549 -0.010217 1.75932 5.50819 20.75504 -0.007726 -0.003783 -0.000120 1.83229 2.92280 21.98455 -0.020827 -0.010219 -0.014385 5.36456 0.55789 20.75504 -0.007726 -0.003783 -0.000120 5.43752 7.87310 21.98455 -0.020827 -0.010219 -0.014385 3.40394 5.14255 23.14492 -0.010663 0.018801 -0.008786 3.30329 3.38679 19.39428 -0.004429 0.002647 0.002229 7.00917 0.19226 23.14492 -0.010663 0.018801 -0.008786 6.90853 8.33709 19.39428 -0.004429 0.002647 0.002229 0.93249 1.35611 17.18186 0.002493 -0.001601 -0.001771 5.79301 8.22976 13.36060 0.005762 -0.003475 0.003340 4.53772 6.30640 17.18186 0.002493 -0.001601 -0.001771 2.18778 3.27946 13.36060 0.005762 -0.003475 0.003340 1.84852 0.10311 17.00682 0.003392 0.000877 0.001111 4.77596 9.41454 13.87543 0.014844 -0.013078 0.003372 5.45376 5.05340 17.00682 0.003392 0.000877 0.001111 1.17072 4.46425 13.87543 0.014844 -0.013078 0.003372 1.12701 4.58908 16.25651 -0.003249 -0.004104 -0.005789 5.77065 5.12003 13.93784 -0.007137 -0.004495 -0.000980 4.73224 9.53938 16.25651 -0.003249 -0.004104 -0.005789 2.16542 0.16973 13.93784 -0.007137 -0.004495 -0.000980 1.48069 6.05433 16.55463 0.003091 -0.002494 0.001722 5.02070 3.82869 13.25829 0.002800 -0.002608 -0.005181 5.08592 1.10404 16.55463 0.003091 -0.002494 0.001722 1.41547 8.77898 13.25829 0.002800 -0.002608 -0.005181 1.43308 7.88288 15.52042 0.021942 0.000050 -0.006739 6.12534 1.98489 13.80833 0.005592 0.000136 0.008522 5.03832 2.93258 15.52042 0.021942 0.000050 -0.006739 2.52011 6.93518 13.80833 0.005592 0.000136 0.008522 0.18657 7.02977 15.18964 -0.001106 -0.006293 -0.010265 0.35375 2.35138 14.43230 0.018724 0.007429 -0.000941 3.79181 2.07948 15.18964 -0.001106 -0.006293 -0.010265 3.95898 7.30168 14.43230 0.018724 0.007429 -0.000941 1.11011 1.18387 19.85951 0.001996 -0.008265 0.011662 1.20475 6.94698 21.64550 -0.004897 0.023079 0.006126 4.71535 6.13416 19.85951 0.001996 -0.008265 0.011662 4.80998 1.99668 21.64550 -0.004897 0.023079 0.006126 2.08553 0.06191 20.46193 0.012606 -0.008148 -0.004035 2.08123 8.20079 21.56288 -0.002658 -0.001559 -0.002564 5.69076 5.01220 20.46193 0.012606 -0.008148 -0.004035 5.68647 3.25050 21.56288 -0.002658 -0.001559 -0.002564 0.94868 4.96414 20.53930 0.003497 0.003973 0.000266 0.98487 3.22200 21.55789 0.014133 -0.003396 0.006836 4.55392 0.01384 20.53930 0.003497 0.003973 0.000266 4.59011 8.17230 21.55789 0.014133 -0.003396 0.006836 1.92627 6.10288 19.94172 -0.005219 -0.000145 -0.002875 1.84013 1.97200 21.70304 -0.000447 0.013637 0.002767 5.53151 1.15258 19.94172 -0.005219 -0.000145 -0.002875 5.44537 6.92230 21.70304 -0.000447 0.013637 0.002767 2.74519 5.83115 23.34324 0.003575 0.001262 -0.008761 2.48230 3.18564 18.88649 0.001357 0.000614 0.001300 6.35042 0.88086 23.34324 0.003575 0.001262 -0.008761 6.08753 8.13594 18.88649 0.001357 0.000614 0.001300 -0.22055 9.46233 23.88476 -0.015364 -0.005267 0.011993 0.48488 7.99561 18.90493 -0.002377 0.000760 -0.002641 3.38469 4.51203 23.88476 -0.015364 -0.005267 0.011993 4.09012 3.04531 18.90493 -0.002377 0.000760 -0.002641 ----------------------------------------------------------------------------------- total drift: -0.002996 -0.009364 0.001090 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7965024748 eV energy without entropy= -504.7965024748 energy(sigma->0) = -504.79650247 d Force = 0.9853102E-04[-0.237E-04, 0.221E-03] d Energy = 0.1002402E-03-0.171E-05 d Force =-0.2925959E+01[-0.293E+01,-0.293E+01] d Ewald =-0.2925958E+01-0.191E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5969701E-04 (-0.1807355E-02) number of electron 320.0000022 magnetization augmentation part 24.2925071 magnetization free energy = -0.499473597946E+03 energy without entropy= -0.499473597946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3187513E-04 (-0.3992963E-04) number of electron 320.0000022 magnetization augmentation part 24.2928164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 1.0667 free energy = -0.499473629821E+03 energy without entropy= -0.499473629821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3298395E-05 (-0.1059424E-05) number of electron 320.0000022 magnetization augmentation part 24.2928164 magnetization free energy = -0.499473626523E+03 energy without entropy= -0.499473626523E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6500 2 -41.6500 3 -44.6121 4 -44.6121 5-100.0716 6 -96.0632 7-100.0716 8 -96.0632 9 -79.8381 10 -75.7258 11 -79.8381 12 -75.7258 13 -80.1736 14 -75.3398 15 -80.1736 16 -75.3398 17 -79.3998 18 -76.1956 19 -79.3998 20 -76.1956 21 -79.7616 22 -75.9638 23 -79.7616 24 -75.9638 25 -78.5515 26 -77.1145 27 -78.5515 28 -77.1145 29 -78.4284 30 -76.6784 31 -78.4284 32 -76.6784 33 -77.5594 34 -77.3023 35 -77.5594 36 -77.3023 37 -80.7532 38 -80.7274 39 -80.7532 40 -80.7274 41 -80.7002 42 -80.5654 43 -80.7002 44 -80.5654 45 -81.6385 46 -79.8866 47 -81.6385 48 -79.8866 49 -42.4901 50 -39.3734 51 -42.4901 52 -39.3734 53 -42.3223 54 -40.5913 55 -42.3223 56 -40.5913 57 -42.2914 58 -39.8601 59 -42.2914 60 -39.8601 61 -41.8934 62 -39.7994 63 -41.8934 64 -39.7994 65 -41.4027 66 -39.7277 67 -41.4027 68 -39.7277 69 -40.0254 70 -41.0351 71 -40.0254 72 -41.0351 73 -43.7554 74 -44.1624 75 -43.7554 76 -44.1624 77 -44.1139 78 -44.1184 79 -44.1139 80 -44.1184 81 -44.0318 82 -44.0779 83 -44.0318 84 -44.0779 85 -43.4472 86 -44.0417 87 -43.4472 88 -44.0417 89 -45.4775 90 -43.2770 91 -45.4775 92 -43.2770 93 -45.4688 94 -43.2292 95 -45.4688 96 -43.2292 E-fermi : -1.7285 XC(G=0): -4.2313 alpha+bet : -3.1374 Fermi energy: -1.7285134281 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5214 2.00000 2 -28.5034 2.00000 3 -26.3410 2.00000 4 -26.3313 2.00000 5 -25.7137 2.00000 6 -25.6168 2.00000 7 -25.5187 2.00000 8 -25.4365 2.00000 9 -25.4117 2.00000 10 -25.1800 2.00000 11 -25.0614 2.00000 12 -25.0136 2.00000 13 -24.6118 2.00000 14 -24.6038 2.00000 15 -24.4790 2.00000 16 -24.4569 2.00000 17 -24.3839 2.00000 18 -24.3640 2.00000 19 -24.3173 2.00000 20 -24.3032 2.00000 21 -24.1361 2.00000 22 -24.0352 2.00000 23 -23.3155 2.00000 24 -23.2901 2.00000 25 -23.1565 2.00000 26 -23.1539 2.00000 27 -22.1865 2.00000 28 -22.1865 2.00000 29 -21.8482 2.00000 30 -21.8399 2.00000 31 -21.6532 2.00000 32 -21.5703 2.00000 33 -21.3365 2.00000 34 -21.2230 2.00000 35 -20.4134 2.00000 36 -20.3478 2.00000 37 -20.3187 2.00000 38 -20.2898 2.00000 39 -20.1400 2.00000 40 -20.0651 2.00000 41 -14.8299 2.00000 42 -14.4376 2.00000 43 -14.1956 2.00000 44 -14.1723 2.00000 45 -13.8513 2.00000 46 -13.7266 2.00000 47 -13.4642 2.00000 48 -13.1298 2.00000 49 -12.9515 2.00000 50 -12.8324 2.00000 51 -12.8256 2.00000 52 -12.8091 2.00000 53 -12.5953 2.00000 54 -12.5637 2.00000 55 -12.0495 2.00000 56 -11.8431 2.00000 57 -11.7734 2.00000 58 -11.6367 2.00000 59 -11.5841 2.00000 60 -11.3253 2.00000 61 -11.2974 2.00000 62 -11.2141 2.00000 63 -11.0372 2.00000 64 -10.8582 2.00000 65 -10.8221 2.00000 66 -10.7260 2.00000 67 -10.7020 2.00000 68 -10.6976 2.00000 69 -10.5817 2.00000 70 -10.4751 2.00000 71 -10.3911 2.00000 72 -10.2372 2.00000 73 -10.1652 2.00000 74 -10.0704 2.00000 75 -10.0298 2.00000 76 -10.0171 2.00000 77 -9.9969 2.00000 78 -9.7715 2.00000 79 -9.7548 2.00000 80 -9.7428 2.00000 81 -9.7371 2.00000 82 -9.6340 2.00000 83 -9.6043 2.00000 84 -9.5149 2.00000 85 -9.1836 2.00000 86 -8.8828 2.00000 87 -8.7506 2.00000 88 -8.6863 2.00000 89 -8.5023 2.00000 90 -8.4835 2.00000 91 -8.4805 2.00000 92 -8.3545 2.00000 93 -8.3491 2.00000 94 -8.3073 2.00000 95 -8.2105 2.00000 96 -8.1810 2.00000 97 -8.0995 2.00000 98 -8.0881 2.00000 99 -7.9659 2.00000 100 -7.9591 2.00000 101 -7.9011 2.00000 102 -7.8965 2.00000 103 -7.8904 2.00000 104 -7.8696 2.00000 105 -7.8211 2.00000 106 -7.8123 2.00000 107 -7.7455 2.00000 108 -7.7333 2.00000 109 -7.7140 2.00000 110 -7.5213 2.00000 111 -7.5142 2.00000 112 -7.4871 2.00000 113 -7.4540 2.00000 114 -7.3223 2.00000 115 -7.1678 2.00000 116 -6.9506 2.00000 117 -6.8187 2.00000 118 -6.8011 2.00000 119 -6.7957 2.00000 120 -6.7457 2.00000 121 -6.7070 2.00000 122 -6.6702 2.00000 123 -6.5122 2.00000 124 -6.5064 2.00000 125 -6.3423 2.00000 126 -6.3405 2.00000 127 -6.2331 2.00000 128 -6.2200 2.00000 129 -6.1731 2.00000 130 -6.0826 2.00000 131 -6.0334 2.00000 132 -5.9746 2.00000 133 -5.3843 2.00000 134 -5.3296 2.00000 135 -5.3179 2.00000 136 -5.2177 2.00000 137 -5.0530 2.00000 138 -4.9900 2.00000 139 -4.8695 2.00000 140 -4.7821 2.00000 141 -4.5185 2.00000 142 -4.5058 2.00000 143 -4.4552 2.00000 144 -4.3032 2.00000 145 -4.2938 2.00000 146 -4.1797 2.00000 147 -3.9539 2.00000 148 -3.9312 2.00000 149 -3.8383 2.00000 150 -3.8357 2.00000 151 -3.7326 2.00000 152 -3.7130 2.00000 153 -3.5934 2.00000 154 -3.4508 2.00000 155 -2.4880 2.00000 156 -2.4258 2.00000 157 -2.2796 2.00000 158 -2.1763 2.00000 159 -1.9806 2.00000 160 -1.9583 2.00000 161 -1.4838 0.00000 162 -0.2573 0.00000 163 0.0164 0.00000 164 0.3912 0.00000 165 1.0366 0.00000 166 1.2567 0.00000 167 1.5568 0.00000 168 1.8438 0.00000 169 1.9722 0.00000 170 1.9994 0.00000 171 2.0011 0.00000 172 2.2691 0.00000 173 2.4682 0.00000 174 2.4957 0.00000 175 2.6979 0.00000 176 2.7853 0.00000 177 2.8849 0.00000 178 2.9479 0.00000 179 2.9844 0.00000 180 3.0223 0.00000 181 3.0336 0.00000 182 3.1811 0.00000 183 3.2305 0.00000 184 3.3016 0.00000 185 3.4302 0.00000 186 3.4829 0.00000 187 3.5404 0.00000 188 3.7354 0.00000 189 3.7478 0.00000 190 3.8015 0.00000 191 3.8229 0.00000 192 3.9531 0.00000 193 4.1304 0.00000 194 4.1416 0.00000 195 4.1477 0.00000 196 4.2138 0.00000 197 4.2728 0.00000 198 4.4761 0.00000 199 4.4912 0.00000 200 4.6002 0.00000 201 4.7431 0.00000 202 4.9848 0.00000 203 4.9920 0.00000 204 5.0457 0.00000 205 5.1714 0.00000 206 5.2454 0.00000 207 5.2580 0.00000 208 5.3128 0.00000 209 5.3223 0.00000 210 5.3670 0.00000 211 5.4718 0.00000 212 5.5080 0.00000 213 5.5391 0.00000 214 5.5741 0.00000 215 5.6331 0.00000 216 5.6545 0.00000 217 5.7616 0.00000 218 5.7909 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-.248E+02 0.223E+01 -.632E+01 0.269E+01 0.388E+01 0.137E-03 0.705E-04 0.371E-03 ----------------------------------------------------------------------------------------------- 0.230E+01 0.266E+02 0.157E+03 0.611E-12 -.129E-11 0.230E-11 -.229E+01 -.266E+02 -.157E+03 -.160E-01 0.109E-01 -.168E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00291 9.76192 15.14431 0.004468 0.000124 -0.001880 3.39768 4.81162 15.14431 0.004468 0.000124 -0.001880 6.93820 9.14239 21.22465 -0.003408 -0.000534 -0.002724 3.33297 4.19209 21.22465 -0.003408 -0.000534 -0.002724 3.24177 8.20070 19.01025 0.004462 0.019173 -0.008139 3.84305 1.49657 12.64005 0.006775 0.010701 -0.004472 6.84701 3.25040 19.01025 0.004462 0.019173 -0.008139 0.23781 6.44686 12.64005 0.006775 0.010701 -0.004472 0.88226 2.46441 18.78944 -0.016914 -0.009599 0.006126 6.34826 7.37199 12.29399 -0.001216 0.001026 0.003061 4.48749 7.41471 18.78944 -0.016914 -0.009599 0.006126 2.74303 2.42169 12.29399 -0.001216 0.001026 0.003061 3.31894 8.74078 20.48498 -0.001421 -0.012043 0.014286 3.93971 0.32436 11.80488 0.005946 -0.017263 -0.002113 6.92418 3.79049 20.48498 -0.001421 -0.012043 0.014286 0.33447 5.27466 11.80488 0.005946 -0.017263 -0.002113 3.11484 9.35484 18.14988 -0.003303 0.007197 -0.012407 3.58796 1.00030 14.11453 -0.001983 -0.004946 0.013275 6.72007 4.40454 18.14988 -0.003303 0.007197 -0.012407 -0.01727 5.95059 14.11453 -0.001983 -0.004946 0.013275 2.07753 7.28550 18.94135 0.012626 -0.008192 0.001017 5.14017 2.27060 12.71121 0.012145 0.002529 0.007836 5.68276 2.33521 18.94135 0.012626 -0.008192 0.001017 1.53493 7.22090 12.71121 0.012145 0.002529 0.007836 1.11947 0.60407 16.59256 0.003843 -0.000140 0.002164 5.45850 8.77046 14.19276 -0.004939 0.001495 -0.010295 4.72470 5.55436 16.59256 0.003843 -0.000140 0.002164 1.85326 3.82017 14.19276 -0.004939 0.001495 -0.010295 1.84606 5.13853 16.62193 0.005482 0.000052 0.002512 4.92301 4.58621 13.90654 0.007361 0.012228 0.000942 5.45129 0.18823 16.62193 0.005482 0.000052 0.002512 1.31778 9.53651 13.90654 0.007361 0.012228 0.000942 0.53906 7.71145 15.89727 -0.006100 0.009251 0.017090 6.73209 1.87449 14.64689 -0.010298 -0.006384 0.004053 4.14429 2.76116 15.89727 -0.006100 0.009251 0.017090 3.12685 6.82479 14.64689 -0.010298 -0.006384 0.004053 1.26433 0.59083 20.65801 -0.020439 0.018661 -0.004349 1.23893 7.87927 21.99300 0.002320 -0.023040 -0.011338 4.86957 5.54113 20.65801 -0.020439 0.018661 -0.004349 4.84417 2.92898 21.99300 0.002320 -0.023040 -0.011338 1.75922 5.50815 20.75508 -0.010277 -0.003083 -0.004988 1.83219 2.92281 21.98442 -0.020549 -0.009420 -0.013964 5.36445 0.55785 20.75508 -0.010277 -0.003083 -0.004988 5.43742 7.87310 21.98442 -0.020549 -0.009420 -0.013964 3.40361 5.14269 23.14484 -0.010387 0.017067 -0.007698 3.30320 3.38680 19.39422 -0.002592 0.003228 0.003429 7.00884 0.19239 23.14484 -0.010387 0.017067 -0.007698 6.90844 8.33709 19.39422 -0.002592 0.003228 0.003429 0.93256 1.35610 17.18182 0.002463 -0.000950 -0.001504 5.79322 8.22958 13.36066 0.005438 -0.003013 0.003265 4.53780 6.30639 17.18182 0.002463 -0.000950 -0.001504 2.18799 3.27929 13.36066 0.005438 -0.003013 0.003265 1.84868 0.10318 17.00691 0.003211 0.000905 0.000734 4.77623 9.41431 13.87531 0.011308 -0.009709 0.001831 5.45392 5.05347 17.00691 0.003211 0.000905 0.000734 1.17100 4.46401 13.87531 0.011308 -0.009709 0.001831 1.12710 4.58903 16.25634 -0.003011 -0.003948 -0.005834 5.77071 5.12015 13.93786 -0.005824 -0.003927 -0.000672 4.73234 9.53932 16.25634 -0.003011 -0.003948 -0.005834 2.16548 0.16985 13.93786 -0.005824 -0.003927 -0.000672 1.48084 6.05418 16.55476 0.003296 -0.002901 0.001382 5.02084 3.82879 13.25817 0.002781 -0.000771 -0.003254 5.08608 1.10389 16.55476 0.003296 -0.002901 0.001382 1.41561 8.77908 13.25817 0.002781 -0.000771 -0.003254 1.43341 7.88277 15.52055 0.016791 -0.000706 -0.004284 6.12550 1.98488 13.80858 0.003623 0.000240 0.006001 5.03864 2.93247 15.52055 0.016791 -0.000706 -0.004284 2.52026 6.93517 13.80858 0.003623 0.000240 0.006001 0.18671 7.02978 15.18956 -0.000276 -0.005504 -0.008424 0.35396 2.35134 14.43249 0.011492 0.003411 0.000961 3.79194 2.07949 15.18956 -0.000276 -0.005504 -0.008424 3.95920 7.30163 14.43249 0.011492 0.003411 0.000961 1.10997 1.18394 19.85957 0.001850 -0.005959 0.007629 1.20445 6.94697 21.64539 -0.004917 0.020971 0.005430 4.71520 6.13423 19.85957 0.001850 -0.005959 0.007629 4.80968 1.99668 21.64539 -0.004917 0.020971 0.005430 2.08543 0.06192 20.46203 0.008273 -0.005282 -0.003617 2.08111 8.20072 21.56270 -0.006213 -0.003141 -0.000796 5.69066 5.01221 20.46203 0.008273 -0.005282 -0.003617 5.68635 3.25043 21.56270 -0.006213 -0.003141 -0.000796 0.94850 4.96408 20.53925 0.006573 0.005791 0.001087 0.98475 3.22198 21.55781 0.013999 -0.003101 0.006798 4.55373 0.01379 20.53925 0.006573 0.005791 0.001087 4.58999 8.17227 21.55781 0.013999 -0.003101 0.006798 1.92615 6.10293 19.94167 -0.006251 -0.002764 0.000121 1.84002 1.97202 21.70294 -0.000331 0.012982 0.002587 5.53139 1.15264 19.94167 -0.006251 -0.002764 0.000121 5.44525 6.92232 21.70294 -0.000331 0.012982 0.002587 2.74508 5.83155 23.34281 0.002526 0.002293 -0.008838 2.48215 3.18568 18.88657 0.000807 0.000272 0.000179 6.35031 0.88125 23.34281 0.002526 0.002293 -0.008838 6.08738 8.13597 18.88657 0.000807 0.000272 0.000179 -0.22142 9.46259 23.88483 -0.015430 -0.004309 0.010471 0.48482 7.99563 18.90484 -0.003780 0.001035 -0.002679 3.38382 4.51230 23.88483 -0.015430 -0.004309 0.010471 4.09005 3.04534 18.90484 -0.003780 0.001035 -0.002679 ----------------------------------------------------------------------------------- total drift: -0.001191 -0.005821 0.005288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7966753178 eV energy without entropy= -504.7966753178 energy(sigma->0) = -504.79667532 d Force = 0.1737982E-03[ 0.153E-03, 0.195E-03] d Energy = 0.1728430E-03 0.955E-06 d Force =-0.1839976E+01[-0.184E+01,-0.184E+01] d Ewald =-0.1839975E+01-0.124E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000173 1 .order -0.000174 -0.000195 -0.000153 (g-gl).g = 0.124E-02 g.g = 0.127E-02 gl.gl = 0.905E-03 g(Force) = 0.127E-02 g(Stress)= 0.000E+00 ortho =-0.556E-04 gamma = 1.36752 trial = 0.16348 opt step = 0.65394 (harmonic = 0.75667) maximal distance =0.00159246 next E = -504.796953 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6631541E-03 (-0.1639300E-01) number of electron 320.0000022 magnetization augmentation part 24.2901782 magnetization free energy = -0.499472966667E+03 energy without entropy= -0.499472966667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3167311E-03 (-0.3730082E-03) number of electron 320.0000022 magnetization augmentation part 24.2911601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0142 1.0142 free energy = -0.499473283398E+03 energy without entropy= -0.499473283398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3169071E-04 (-0.9350150E-05) number of electron 320.0000022 magnetization augmentation part 24.2907508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5460 1.0109 2.0810 free energy = -0.499473251708E+03 energy without entropy= -0.499473251708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6657716E-05 (-0.6729584E-05) number of electron 320.0000022 magnetization augmentation part 24.2907508 magnetization free energy = -0.499473245050E+03 energy without entropy= -0.499473245050E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6084 4 -44.6084 5-100.0714 6 -96.0693 7-100.0714 8 -96.0693 9 -79.8365 10 -75.7379 11 -79.8365 12 -75.7379 13 -80.1720 14 -75.3464 15 -80.1720 16 -75.3464 17 -79.4002 18 -76.1884 19 -79.4002 20 -76.1884 21 -79.7608 22 -75.9667 23 -79.7608 24 -75.9667 25 -78.5491 26 -77.1165 27 -78.5491 28 -77.1165 29 -78.4257 30 -76.6768 31 -78.4257 32 -76.6768 33 -77.5533 34 -77.3010 35 -77.5533 36 -77.3010 37 -80.7503 38 -80.7243 39 -80.7503 40 -80.7243 41 -80.6964 42 -80.5626 43 -80.6964 44 -80.5626 45 -81.6361 46 -79.8823 47 -81.6361 48 -79.8823 49 -42.4887 50 -39.3794 51 -42.4887 52 -39.3794 53 -42.3195 54 -40.5961 55 -42.3195 56 -40.5961 57 -42.2887 58 -39.8573 59 -42.2887 60 -39.8573 61 -41.8916 62 -39.7975 63 -41.8916 64 -39.7975 65 -41.3930 66 -39.7319 67 -41.3930 68 -39.7319 69 -40.0125 70 -41.0284 71 -40.0125 72 -41.0284 73 -43.7569 74 -44.1614 75 -43.7569 76 -44.1614 77 -44.1070 78 -44.1116 79 -44.1070 80 -44.1116 81 -44.0253 82 -44.0752 83 -44.0253 84 -44.0752 85 -43.4412 86 -44.0393 87 -43.4412 88 -44.0393 89 -45.4749 90 -43.2737 91 -45.4749 92 -43.2737 93 -45.4652 94 -43.2247 95 -45.4652 96 -43.2247 E-fermi : -1.7251 XC(G=0): -4.2240 alpha+bet : -3.1374 Fermi energy: -1.7251394002 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5181 2.00000 2 -28.5001 2.00000 3 -26.3382 2.00000 4 -26.3286 2.00000 5 -25.7101 2.00000 6 -25.6129 2.00000 7 -25.5154 2.00000 8 -25.4333 2.00000 9 -25.4078 2.00000 10 -25.1757 2.00000 11 -25.0576 2.00000 12 -25.0098 2.00000 13 -24.6091 2.00000 14 -24.6011 2.00000 15 -24.4771 2.00000 16 -24.4549 2.00000 17 -24.3811 2.00000 18 -24.3612 2.00000 19 -24.3151 2.00000 20 -24.3016 2.00000 21 -24.1329 2.00000 22 -24.0313 2.00000 23 -23.3132 2.00000 24 -23.2879 2.00000 25 -23.1539 2.00000 26 -23.1513 2.00000 27 -22.1780 2.00000 28 -22.1777 2.00000 29 -21.8460 2.00000 30 -21.8378 2.00000 31 -21.6573 2.00000 32 -21.5745 2.00000 33 -21.3343 2.00000 34 -21.2209 2.00000 35 -20.4197 2.00000 36 -20.3540 2.00000 37 -20.3228 2.00000 38 -20.2946 2.00000 39 -20.1290 2.00000 40 -20.0539 2.00000 41 -14.8280 2.00000 42 -14.4370 2.00000 43 -14.1922 2.00000 44 -14.1690 2.00000 45 -13.8472 2.00000 46 -13.7232 2.00000 47 -13.4613 2.00000 48 -13.1268 2.00000 49 -12.9490 2.00000 50 -12.8306 2.00000 51 -12.8238 2.00000 52 -12.8074 2.00000 53 -12.5921 2.00000 54 -12.5603 2.00000 55 -12.0473 2.00000 56 -11.8406 2.00000 57 -11.7717 2.00000 58 -11.6342 2.00000 59 -11.5822 2.00000 60 -11.3230 2.00000 61 -11.2947 2.00000 62 -11.2115 2.00000 63 -11.0373 2.00000 64 -10.8566 2.00000 65 -10.8221 2.00000 66 -10.7271 2.00000 67 -10.7007 2.00000 68 -10.6948 2.00000 69 -10.5795 2.00000 70 -10.4728 2.00000 71 -10.3888 2.00000 72 -10.2346 2.00000 73 -10.1625 2.00000 74 -10.0673 2.00000 75 -10.0274 2.00000 76 -10.0138 2.00000 77 -9.9920 2.00000 78 -9.7718 2.00000 79 -9.7552 2.00000 80 -9.7399 2.00000 81 -9.7331 2.00000 82 -9.6317 2.00000 83 -9.6008 2.00000 84 -9.5117 2.00000 85 -9.1819 2.00000 86 -8.8801 2.00000 87 -8.7504 2.00000 88 -8.6834 2.00000 89 -8.4997 2.00000 90 -8.4811 2.00000 91 -8.4778 2.00000 92 -8.3520 2.00000 93 -8.3465 2.00000 94 -8.3043 2.00000 95 -8.2081 2.00000 96 -8.1798 2.00000 97 -8.0984 2.00000 98 -8.0851 2.00000 99 -7.9640 2.00000 100 -7.9566 2.00000 101 -7.8981 2.00000 102 -7.8939 2.00000 103 -7.8887 2.00000 104 -7.8698 2.00000 105 -7.8191 2.00000 106 -7.8094 2.00000 107 -7.7425 2.00000 108 -7.7316 2.00000 109 -7.7117 2.00000 110 -7.5184 2.00000 111 -7.5120 2.00000 112 -7.4852 2.00000 113 -7.4510 2.00000 114 -7.3227 2.00000 115 -7.1685 2.00000 116 -6.9482 2.00000 117 -6.8177 2.00000 118 -6.8037 2.00000 119 -6.7972 2.00000 120 -6.7451 2.00000 121 -6.7034 2.00000 122 -6.6666 2.00000 123 -6.5106 2.00000 124 -6.5071 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2.6968 0.00000 176 2.7888 0.00000 177 2.8896 0.00000 178 2.9487 0.00000 179 2.9890 0.00000 180 3.0244 0.00000 181 3.0354 0.00000 182 3.1886 0.00000 183 3.2337 0.00000 184 3.3042 0.00000 185 3.4324 0.00000 186 3.4842 0.00000 187 3.5467 0.00000 188 3.7463 0.00000 189 3.7589 0.00000 190 3.8036 0.00000 191 3.8253 0.00000 192 3.9551 0.00000 193 4.1338 0.00000 194 4.1406 0.00000 195 4.1522 0.00000 196 4.2181 0.00000 197 4.2786 0.00000 198 4.4821 0.00000 199 4.5109 0.00000 200 4.6027 0.00000 201 4.7452 0.00000 202 4.9957 0.00000 203 5.0010 0.00000 204 5.0555 0.00000 205 5.1724 0.00000 206 5.2469 0.00000 207 5.2711 0.00000 208 5.3169 0.00000 209 5.3297 0.00000 210 5.3704 0.00000 211 5.4797 0.00000 212 5.5115 0.00000 213 5.5490 0.00000 214 5.5771 0.00000 215 5.6413 0.00000 216 5.6577 0.00000 217 5.7654 0.00000 218 5.7965 0.00000 219 5.7988 0.00000 220 5.8751 0.00000 221 5.8819 0.00000 222 5.9630 0.00000 223 5.9933 0.00000 224 6.0688 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5115 2.00000 2 -28.5024 2.00000 3 -26.3354 2.00000 4 -26.3306 2.00000 5 -25.6914 2.00000 6 -25.6450 2.00000 7 -25.4914 2.00000 8 -25.4522 2.00000 9 -25.3607 2.00000 10 -25.2455 2.00000 11 -25.0500 2.00000 12 -25.0273 2.00000 13 -24.6643 2.00000 14 -24.6517 2.00000 15 -24.4707 2.00000 16 -24.4596 2.00000 17 -24.4260 2.00000 18 -24.4116 2.00000 19 -24.2032 2.00000 20 -24.1723 2.00000 21 -24.1110 2.00000 22 -24.0350 2.00000 23 -23.3083 2.00000 24 -23.2956 2.00000 25 -23.1530 2.00000 26 -23.1518 2.00000 27 -22.1749 2.00000 28 -22.1743 2.00000 29 -21.8761 2.00000 30 -21.8756 2.00000 31 -21.6104 2.00000 32 -21.5692 2.00000 33 -21.2971 2.00000 34 -21.2433 2.00000 35 -20.4012 2.00000 36 -20.3639 2.00000 37 -20.3263 2.00000 38 -20.3165 2.00000 39 -20.1051 2.00000 40 -20.0677 2.00000 41 -14.8027 2.00000 42 -14.6284 2.00000 43 -14.1868 2.00000 44 -14.1746 2.00000 45 -13.8528 2.00000 46 -13.7753 2.00000 47 -13.3194 2.00000 48 -13.2569 2.00000 49 -13.0758 2.00000 50 -13.0194 2.00000 51 -12.7709 2.00000 52 -12.7443 2.00000 53 -12.5607 2.00000 54 -12.4973 2.00000 55 -11.9648 2.00000 56 -11.9193 2.00000 57 -11.5904 2.00000 58 -11.5187 2.00000 59 -11.4852 2.00000 60 -11.2756 2.00000 61 -11.2489 2.00000 62 -11.2251 2.00000 63 -10.9838 2.00000 64 -10.8723 2.00000 65 -10.8264 2.00000 66 -10.7923 2.00000 67 -10.7308 2.00000 68 -10.6379 2.00000 69 -10.5553 2.00000 70 -10.4732 2.00000 71 -10.2832 2.00000 72 -10.2131 2.00000 73 -10.0993 2.00000 74 -10.0702 2.00000 75 -10.0328 2.00000 76 -10.0106 2.00000 77 -9.9825 2.00000 78 -9.9615 2.00000 79 -9.7714 2.00000 80 -9.7651 2.00000 81 -9.6814 2.00000 82 -9.5755 2.00000 83 -9.5750 2.00000 84 -9.4798 2.00000 85 -9.1385 2.00000 86 -8.9023 2.00000 87 -8.8143 2.00000 88 -8.7045 2.00000 89 -8.5726 2.00000 90 -8.5513 2.00000 91 -8.3807 2.00000 92 -8.3520 2.00000 93 -8.3072 2.00000 94 -8.2772 2.00000 95 -8.2019 2.00000 96 -8.1432 2.00000 97 -8.1025 2.00000 98 -8.0969 2.00000 99 -8.0484 2.00000 100 -8.0195 2.00000 101 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6.92238 21.70266 -0.000048 0.010413 0.002171 2.74474 5.83274 23.34154 -0.000869 0.006097 -0.008563 2.48170 3.18578 18.88680 -0.000805 -0.000789 -0.002748 6.34998 0.88245 23.34154 -0.000869 0.006097 -0.008563 6.08694 8.13608 18.88680 -0.000805 -0.000789 -0.002748 -0.22404 9.46339 23.88505 -0.014993 -0.000733 0.005426 0.48461 7.99571 18.90459 -0.007799 0.001839 -0.002188 3.38120 4.51309 23.88505 -0.014993 -0.000733 0.005426 4.08984 3.04541 18.90459 -0.007799 0.001839 -0.002188 ----------------------------------------------------------------------------------- total drift: -0.003131 0.002560 -0.019339 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7968867709 eV energy without entropy= -504.7968867709 energy(sigma->0) = -504.79688677 d Force = 0.1908361E-03[-0.766E-04, 0.458E-03] d Energy = 0.2114531E-03-0.206E-04 d Force =-0.5519581E+01[-0.552E+01,-0.552E+01] d Ewald =-0.5519580E+01-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1146746E-03 (-0.3479898E-02) number of electron 320.0000022 magnetization augmentation part 24.2907024 magnetization free energy = -0.499473137033E+03 energy without entropy= -0.499473137033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7321276E-04 (-0.8387841E-04) number of electron 320.0000022 magnetization augmentation part 24.2908855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 1.0453 free energy = -0.499473210246E+03 energy without entropy= -0.499473210246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4638605E-05 (-0.2447346E-05) number of electron 320.0000022 magnetization augmentation part 24.2908855 magnetization free energy = -0.499473205607E+03 energy without entropy= -0.499473205607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6478 2 -41.6478 3 -44.6079 4 -44.6079 5-100.0700 6 -96.0689 7-100.0700 8 -96.0689 9 -79.8371 10 -75.7347 11 -79.8371 12 -75.7347 13 -80.1696 14 -75.3473 15 -80.1696 16 -75.3473 17 -79.3988 18 -76.1906 19 -79.3988 20 -76.1906 21 -79.7602 22 -75.9704 23 -79.7602 24 -75.9704 25 -78.5482 26 -77.1167 27 -78.5482 28 -77.1167 29 -78.4261 30 -76.6770 31 -78.4261 32 -76.6770 33 -77.5520 34 -77.3028 35 -77.5520 36 -77.3028 37 -80.7500 38 -80.7240 39 -80.7500 40 -80.7240 41 -80.6955 42 -80.5618 43 -80.6955 44 -80.5618 45 -81.6350 46 -79.8818 47 -81.6350 48 -79.8818 49 -42.4881 50 -39.3813 51 -42.4881 52 -39.3813 53 -42.3192 54 -40.5974 55 -42.3192 56 -40.5974 57 -42.2870 58 -39.8589 59 -42.2870 60 -39.8589 61 -41.8916 62 -39.7981 63 -41.8916 64 -39.7981 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----------------------------------------------------------------------------------------------- 0.250E+01 0.267E+02 0.157E+03 0.853E-13 -.565E-12 -.109E-12 -.252E+01 -.267E+02 -.157E+03 0.874E-02 -.717E-02 -.980E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00360 9.76120 15.14429 0.006010 0.000076 0.002891 3.39836 4.81091 15.14429 0.006010 0.000076 0.002891 6.93804 9.14250 21.22453 -0.007591 -0.000805 -0.003325 3.33281 4.19221 21.22453 -0.007591 -0.000805 -0.003325 3.24134 8.20050 19.01000 0.001648 0.017824 0.004313 3.84426 1.49666 12.63992 0.007049 -0.018808 0.034362 6.84658 3.25020 19.01000 0.001648 0.017824 0.004313 0.23903 6.44695 12.63992 0.007049 -0.018808 0.034362 0.88232 2.46461 18.78964 -0.031472 -0.009123 0.006947 6.34903 7.37179 12.29420 0.010523 -0.007406 -0.007303 4.48756 7.41490 18.78964 -0.031472 -0.009123 0.006947 2.74380 2.42150 12.29420 0.010523 -0.007406 -0.007303 3.31788 8.74065 20.48520 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9.53732 13.90588 0.001306 0.002224 -0.006913 0.53964 7.71216 15.89778 0.007418 0.000118 -0.008121 6.73220 1.87440 14.64780 0.018711 0.003140 0.009288 4.14488 2.76186 15.89778 0.007418 0.000118 -0.008121 3.12697 6.82469 14.64780 0.018711 0.003140 0.009288 1.26332 0.59147 20.65792 0.002625 -0.007726 0.007647 1.23813 7.87881 21.99244 0.007110 0.001332 -0.004339 4.86855 5.54177 20.65792 0.002625 -0.007726 0.007647 4.84337 2.92852 21.99244 0.007110 0.001332 -0.004339 1.75859 5.50797 20.75504 -0.010018 0.002054 -0.015090 1.83154 2.92276 21.98376 -0.005856 -0.001173 -0.001882 5.36383 0.55767 20.75504 -0.010018 0.002054 -0.015090 5.43678 7.87306 21.98376 -0.005856 -0.001173 -0.001882 3.40213 5.14335 23.14448 -0.003534 0.000679 0.002753 3.30284 3.38685 19.39405 0.000345 0.004159 0.005674 7.00736 0.19305 23.14448 -0.003534 0.000679 0.002753 6.90808 8.33715 19.39405 0.000345 0.004159 0.005674 0.93292 1.35608 17.18165 0.002073 0.001490 0.000106 5.79418 8.22881 13.36096 0.005545 -0.003847 -0.001141 4.53816 6.30637 17.18165 0.002073 0.001490 0.000106 2.18894 3.27852 13.36096 0.005545 -0.003847 -0.001141 1.84941 0.10349 17.00727 0.003419 0.000096 0.000463 4.77743 9.41331 13.87474 -0.001771 0.002171 -0.004201 5.45465 5.05379 17.00727 0.003419 0.000096 0.000463 1.17219 4.46302 13.87474 -0.001771 0.002171 -0.004201 1.12749 4.58874 16.25558 0.001682 -0.000288 -0.003260 5.77095 5.12063 13.93797 0.001003 -0.000669 0.000300 4.73272 9.53903 16.25558 0.001682 -0.000288 -0.003260 2.16571 0.17034 13.93797 0.001003 -0.000669 0.000300 1.48156 6.05349 16.55534 0.003294 -0.001999 0.000911 5.02148 3.82928 13.25766 0.002984 0.006658 0.004192 5.08680 1.10320 16.55534 0.003294 -0.001999 0.000911 1.41624 8.77957 13.25766 0.002984 0.006658 0.004192 1.43484 7.88226 15.52117 -0.002989 -0.003217 0.005851 6.12615 1.98484 13.80968 -0.000215 0.000640 0.000360 5.04007 2.93196 15.52117 -0.002989 -0.003217 0.005851 2.52091 6.93514 13.80968 -0.000215 0.000640 0.000360 0.18732 7.02980 15.18915 0.004813 0.002331 0.004328 0.35478 2.35106 14.43337 -0.008099 -0.007147 0.005876 3.79255 2.07950 15.18915 0.004813 0.002331 0.004328 3.96001 7.30135 14.43337 -0.008099 -0.007147 0.005876 1.10935 1.18425 19.85977 0.000592 0.002170 -0.005984 1.20309 6.94710 21.64496 -0.004465 0.001440 -0.001483 4.71459 6.13454 19.85977 0.000592 0.002170 -0.005984 4.80832 1.99680 21.64496 -0.004465 0.001440 -0.001483 2.08494 0.06201 20.46248 -0.009523 0.006327 -0.001270 2.08043 8.20033 21.56197 -0.009854 -0.006350 0.001087 5.69017 5.01231 20.46248 -0.009523 0.006327 -0.001270 5.68566 3.25004 21.56197 -0.009854 -0.006350 0.001087 0.94784 4.96397 20.53909 0.008375 0.006553 0.001451 0.98436 3.22184 21.55756 0.001080 0.001664 0.000550 4.55307 0.01367 20.53909 0.008375 0.006553 0.001451 4.58959 8.17213 21.55756 0.001080 0.001664 0.000550 1.92554 6.10305 19.94154 -0.008624 -0.009145 0.006492 1.83951 1.97222 21.70255 -0.000582 0.001588 -0.000628 5.53078 1.15276 19.94154 -0.008624 -0.009145 0.006492 5.44475 6.92252 21.70255 -0.000582 0.001588 -0.000628 2.74458 5.83334 23.34088 -0.004203 0.009495 -0.007823 2.48150 3.18582 18.88688 0.001750 -0.000208 -0.001630 6.34982 0.88304 23.34088 -0.004203 0.009495 -0.007823 6.08673 8.13612 18.88688 0.001750 -0.000208 -0.001630 -0.22536 9.46374 23.88520 -0.014455 0.004352 -0.000895 0.48443 7.99576 18.90446 -0.007301 0.001743 -0.002491 3.37987 4.51344 23.88520 -0.014455 0.004352 -0.000895 4.08967 3.04547 18.90446 -0.007301 0.001743 -0.002491 ----------------------------------------------------------------------------------- total drift: -0.003951 0.001173 -0.002388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7971295517 eV energy without entropy= -504.7971295517 energy(sigma->0) = -504.79712955 d Force = 0.2309824E-03[ 0.201E-03, 0.261E-03] d Energy = 0.2427807E-03-0.118E-04 d Force =-0.3608574E+01[-0.361E+01,-0.361E+01] d Ewald =-0.3608574E+01 0.481E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000243 1 .order -0.000231 -0.000261 -0.000201 (g-gl).g = 0.130E-02 g.g = 0.138E-02 gl.gl = 0.127E-02 g(Force) = 0.138E-02 g(Stress)= 0.000E+00 ortho =-0.156E-03 gamma = 1.02611 trial = 0.21351 opt step = 0.85405 (harmonic = 0.93436) maximal distance =0.00238527 next E = -504.797457 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1177704E-02 (-0.3102356E-01) number of electron 320.0000021 magnetization augmentation part 24.2913135 magnetization free energy = -0.499472032542E+03 energy without entropy= -0.499472032542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6215362E-03 (-0.7175806E-03) number of electron 320.0000021 magnetization augmentation part 24.2917235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 1.0697 free energy = -0.499472654079E+03 energy without entropy= -0.499472654079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4119050E-04 (-0.1999947E-04) number of electron 320.0000021 magnetization augmentation part 24.2913919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 1.0572 1.7547 free energy = -0.499472612888E+03 energy without entropy= -0.499472612888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3595436E-05 (-0.8367360E-05) number of electron 320.0000021 magnetization augmentation part 24.2913919 magnetization free energy = -0.499472609293E+03 energy without entropy= -0.499472609293E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6477 2 -41.6477 3 -44.6085 4 -44.6085 5-100.0677 6 -96.0725 7-100.0677 8 -96.0725 9 -79.8396 10 -75.7314 11 -79.8396 12 -75.7314 13 -80.1638 14 -75.3497 15 -80.1638 16 -75.3497 17 -79.3957 18 -76.1939 19 -79.3957 20 -76.1939 21 -79.7553 22 -75.9762 23 -79.7553 24 -75.9762 25 -78.5469 26 -77.1180 27 -78.5469 28 -77.1180 29 -78.4256 30 -76.6785 31 -78.4256 32 -76.6785 33 -77.5491 34 -77.3032 35 -77.5491 36 -77.3032 37 -80.7481 38 -80.7258 39 -80.7481 40 -80.7258 41 -80.6957 42 -80.5641 43 -80.6957 44 -80.5641 45 -81.6349 46 -79.8812 47 -81.6349 48 -79.8812 49 -42.4880 50 -39.3839 51 -42.4880 52 -39.3839 53 -42.3176 54 -40.6026 55 -42.3176 56 -40.6026 57 -42.2828 58 -39.8631 59 -42.2828 60 -39.8631 61 -41.8943 62 -39.8007 63 -41.8943 64 -39.8007 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----------------------------------------------------------------------------------------------- 0.282E+01 0.263E+02 0.157E+03 -.135E-12 0.107E-12 0.593E-11 -.285E+01 -.263E+02 -.157E+03 0.282E-01 -.111E-01 -.277E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00436 9.76054 15.14432 0.006442 0.000036 0.005578 3.39913 4.81024 15.14432 0.006442 0.000036 0.005578 6.93775 9.14258 21.22434 -0.010441 0.000326 -0.002062 3.33252 4.19228 21.22434 -0.010441 0.000326 -0.002062 3.24117 8.20054 19.00981 -0.027910 0.037949 0.012849 3.84590 1.49627 12.64069 -0.044996 -0.007747 0.009406 6.84640 3.25024 19.00981 -0.027910 0.037949 0.012849 0.24067 6.44657 12.64069 -0.044996 -0.007747 0.009406 0.88152 2.46464 18.79002 -0.005341 -0.016957 0.000024 6.34967 7.37166 12.29415 0.050709 -0.039794 0.003439 4.48675 7.41493 18.79002 -0.005341 -0.016957 0.000024 2.74443 2.42137 12.29415 0.050709 -0.039794 0.003439 3.31685 8.74014 20.48567 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1.31829 9.53813 13.90514 -0.006273 -0.006458 -0.007449 0.54034 7.71291 15.89824 0.009103 -0.017200 -0.035443 6.73282 1.87443 14.64881 0.002592 -0.005367 0.009884 4.14557 2.76262 15.89824 0.009103 -0.017200 -0.035443 3.12758 6.82473 14.64881 0.002592 -0.005367 0.009884 1.26236 0.59197 20.65801 0.020397 -0.023427 0.008586 1.23773 7.87819 21.99165 -0.015898 0.036269 0.024057 4.86760 5.54227 20.65801 0.020397 -0.023427 0.008586 4.84297 2.92790 21.99165 -0.015898 0.036269 0.024057 1.75765 5.50780 20.75458 0.015694 0.010181 -0.000744 1.83056 2.92256 21.98293 0.037208 0.017755 0.028136 5.36288 0.55751 20.75458 0.015694 0.010181 -0.000744 5.43579 7.87285 21.98293 0.037208 0.017755 0.028136 3.40065 5.14414 23.14412 0.008658 -0.030402 0.020556 3.30259 3.38701 19.39406 -0.008716 0.001075 -0.000410 7.00589 0.19384 23.14412 0.008658 -0.030402 0.020556 6.90783 8.33730 19.39406 -0.008716 0.001075 -0.000410 0.93330 1.35608 17.18150 0.001651 0.001632 -0.000505 5.79515 8.22807 13.36131 0.009567 -0.011677 -0.016065 4.53854 6.30638 17.18150 0.001651 0.001632 -0.000505 2.18991 3.27777 13.36131 0.009567 -0.011677 -0.016065 1.85015 0.10380 17.00760 0.005634 -0.002313 0.001887 4.77853 9.41242 13.87416 -0.006206 0.004806 -0.007996 5.45538 5.05409 17.00760 0.005634 -0.002313 0.001887 1.17329 4.46212 13.87416 -0.006206 0.004806 -0.007996 1.12780 4.58841 16.25476 0.012417 0.007821 0.002317 5.77114 5.12105 13.93809 0.006784 0.002589 -0.000901 4.73303 9.53870 16.25476 0.012417 0.007821 0.002317 2.16591 0.17075 13.93809 0.006784 0.002589 -0.000901 1.48231 6.05276 16.55590 0.001600 0.004087 0.000950 5.02213 3.82985 13.25727 0.003259 0.010220 0.006509 5.08755 1.10247 16.55590 0.001600 0.004087 0.000950 1.41689 8.78015 13.25727 0.003259 0.010220 0.006509 1.43617 7.88171 15.52182 -0.013507 -0.003758 0.012262 6.12673 1.98482 13.81070 0.002948 0.001265 0.001506 5.04140 2.93142 15.52182 -0.013507 -0.003758 0.012262 2.52149 6.93511 13.81070 0.002948 0.001265 0.001506 0.18794 7.02976 15.18876 0.011798 0.015950 0.021411 0.35529 2.35060 14.43434 0.004166 0.000307 0.001681 3.79317 2.07947 15.18876 0.011798 0.015950 0.021411 3.96053 7.30089 14.43434 0.004166 0.000307 0.001681 1.10880 1.18457 19.85985 -0.000999 0.004023 -0.009462 1.20172 6.94749 21.64463 -0.004011 -0.034489 -0.015246 4.71404 6.13487 19.85985 -0.000999 0.004023 -0.009462 4.80696 1.99720 21.64463 -0.004011 -0.034489 -0.015246 2.08436 0.06219 20.46286 -0.021463 0.013069 0.000963 2.07943 8.19980 21.56139 0.010853 -0.001291 -0.010032 5.68960 5.01249 20.46286 -0.021463 0.013069 0.000963 5.68467 3.24951 21.56139 0.010853 -0.001291 -0.010032 0.94757 4.96410 20.53903 -0.014373 -0.007574 -0.005709 0.98427 3.22167 21.55746 -0.035294 0.012900 -0.017366 4.55280 0.01380 20.53903 -0.014373 -0.007574 -0.005709 4.58950 8.17196 21.55746 -0.035294 0.012900 -0.017366 1.92479 6.10294 19.94163 -0.008018 -0.004914 -0.002407 1.83905 1.97263 21.70224 -0.002187 -0.025019 -0.008695 5.53002 1.15265 19.94163 -0.008018 -0.004914 -0.002407 5.44428 6.92293 21.70224 -0.002187 -0.025019 -0.008695 2.74411 5.83513 23.33891 -0.014559 0.020791 -0.005447 2.48088 3.18594 18.88710 0.009656 0.001715 0.002449 6.34934 0.88483 23.33891 -0.014559 0.020791 -0.005447 6.08612 8.13624 18.88710 0.009656 0.001715 0.002449 -0.22933 9.46478 23.88566 -0.013487 0.021143 -0.021107 0.48391 7.99592 18.90405 -0.005733 0.001517 -0.002684 3.37590 4.51449 23.88566 -0.013487 0.021143 -0.021107 4.08915 3.04563 18.90405 -0.005733 0.001517 -0.002684 ----------------------------------------------------------------------------------- total drift: -0.003105 -0.002988 -0.000862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7973797038 eV energy without entropy= -504.7973797038 energy(sigma->0) = -504.79737970 d Force = 0.2016418E-03[-0.200E-03, 0.604E-03] d Energy = 0.2501522E-03-0.485E-04 d Force =-0.1082536E+02[-0.108E+02,-0.108E+02] d Ewald =-0.1082536E+02-0.263E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1785103E-03 (-0.1925987E-02) number of electron 320.0000021 magnetization augmentation part 24.2911857 magnetization free energy = -0.499472791398E+03 energy without entropy= -0.499472791398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3822826E-04 (-0.4393325E-04) number of electron 320.0000021 magnetization augmentation part 24.2911037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0448 1.0448 free energy = -0.499472829627E+03 energy without entropy= -0.499472829627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2318258E-05 (-0.9304350E-06) number of electron 320.0000021 magnetization augmentation part 24.2911037 magnetization free energy = -0.499472827308E+03 energy without entropy= -0.499472827308E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6477 2 -41.6477 3 -44.6080 4 -44.6080 5-100.0674 6 -96.0719 7-100.0674 8 -96.0719 9 -79.8378 10 -75.7315 11 -79.8378 12 -75.7315 13 -80.1645 14 -75.3501 15 -80.1645 16 -75.3501 17 -79.3959 18 -76.1941 19 -79.3959 20 -76.1941 21 -79.7558 22 -75.9763 23 -79.7558 24 -75.9763 25 -78.5466 26 -77.1183 27 -78.5466 28 -77.1183 29 -78.4257 30 -76.6784 31 -78.4257 32 -76.6784 33 -77.5492 34 -77.3039 35 -77.5492 36 -77.3039 37 -80.7479 38 -80.7247 39 -80.7479 40 -80.7247 41 -80.6948 42 -80.5628 43 -80.6948 44 -80.5628 45 -81.6342 46 -79.8806 47 -81.6342 48 -79.8806 49 -42.4874 50 -39.3834 51 -42.4874 52 -39.3834 53 -42.3169 54 -40.6021 55 -42.3169 56 -40.6021 57 -42.2838 58 -39.8625 59 -42.2838 60 -39.8625 61 -41.8937 62 -39.8007 63 -41.8937 64 -39.8007 65 -41.3869 66 -39.7360 67 -41.3869 68 -39.7360 69 -40.0001 70 -41.0338 71 -40.0001 72 -41.0338 73 -43.7571 74 -44.1744 75 -43.7571 76 -44.1744 77 -44.0989 78 -44.1154 79 -44.0989 80 -44.1154 81 -44.0324 82 -44.0860 83 -44.0324 84 -44.0860 85 -43.4431 86 -44.0475 87 -43.4431 88 -44.0475 89 -45.4764 90 -43.2704 91 -45.4764 92 -43.2704 93 -45.4573 94 -43.2223 95 -45.4573 96 -43.2223 E-fermi : -1.7227 XC(G=0): -4.2266 alpha+bet : -3.1374 Fermi energy: -1.7227353642 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5138 2.00000 2 -28.4958 2.00000 3 -26.3356 2.00000 4 -26.3258 2.00000 5 -25.7138 2.00000 6 -25.6172 2.00000 7 -25.5161 2.00000 8 -25.4363 2.00000 9 -25.4122 2.00000 10 -25.1796 2.00000 11 -25.0610 2.00000 12 -25.0139 2.00000 13 -24.6058 2.00000 14 -24.5981 2.00000 15 -24.4748 2.00000 16 -24.4526 2.00000 17 -24.3814 2.00000 18 -24.3612 2.00000 19 -24.3107 2.00000 20 -24.2967 2.00000 21 -24.1256 2.00000 22 -24.0251 2.00000 23 -23.3111 2.00000 24 -23.2860 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----------------------------------------------------------------------------------------------- 0.276E+01 0.264E+02 0.157E+03 -.476E-12 -.611E-12 -.158E-11 -.275E+01 -.264E+02 -.157E+03 -.243E-02 0.316E-02 -.204E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00417 9.76070 15.14432 0.006455 0.000040 0.005459 3.39894 4.81041 15.14432 0.006455 0.000040 0.005459 6.93782 9.14256 21.22439 -0.009745 0.000160 -0.002684 3.33259 4.19226 21.22439 -0.009745 0.000160 -0.002684 3.24121 8.20053 19.00986 -0.021286 0.033080 0.010901 3.84549 1.49637 12.64050 -0.033264 -0.010022 0.015906 6.84645 3.25023 19.00986 -0.021286 0.033080 0.010901 0.24026 6.44666 12.64050 -0.033264 -0.010022 0.015906 0.88172 2.46463 18.78993 -0.012247 -0.015320 0.001981 6.34951 7.37170 12.29416 0.042173 -0.032369 0.000052 4.48695 7.41492 18.78993 -0.012247 -0.015320 0.001981 2.74427 2.42140 12.29416 0.042173 -0.032369 0.000052 3.31711 8.74027 20.48556 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1.31822 9.53793 13.90533 -0.003901 -0.002993 -0.009175 0.54016 7.71272 15.89813 0.008323 -0.012499 -0.028284 6.73266 1.87442 14.64856 0.007219 -0.003335 0.011392 4.14540 2.76243 15.89813 0.008323 -0.012499 -0.028284 3.12743 6.82472 14.64856 0.007219 -0.003335 0.011392 1.26260 0.59185 20.65799 0.015450 -0.019542 0.008887 1.23783 7.87835 21.99184 -0.010630 0.027116 0.015891 4.86783 5.54214 20.65799 0.015450 -0.019542 0.008887 4.84307 2.92805 21.99184 -0.010630 0.027116 0.015891 1.75788 5.50784 20.75470 0.008705 0.008254 -0.004560 1.83080 2.92261 21.98314 0.025796 0.012621 0.019819 5.36312 0.55755 20.75470 0.008705 0.008254 -0.004560 5.43604 7.87291 21.98314 0.025796 0.012621 0.019819 3.40102 5.14394 23.14421 0.004742 -0.023578 0.016180 3.30265 3.38697 19.39406 -0.006695 0.002055 0.001236 7.00626 0.19365 23.14421 0.004742 -0.023578 0.016180 6.90789 8.33726 19.39406 -0.006695 0.002055 0.001236 0.93321 1.35608 17.18154 0.001854 0.001698 -0.000328 5.79491 8.22825 13.36122 0.008638 -0.009697 -0.012191 4.53844 6.30637 17.18154 0.001854 0.001698 -0.000328 2.18967 3.27796 13.36122 0.008638 -0.009697 -0.012191 1.84996 0.10372 17.00752 0.005285 -0.001764 0.001631 4.77826 9.41264 13.87430 -0.004884 0.003957 -0.007240 5.45520 5.05402 17.00752 0.005285 -0.001764 0.001631 1.17302 4.46234 13.87430 -0.004884 0.003957 -0.007240 1.12772 4.58849 16.25496 0.009905 0.005803 0.001078 5.77109 5.12094 13.93806 0.005020 0.001824 -0.000787 4.73296 9.53878 16.25496 0.009905 0.005803 0.001078 2.16586 0.17065 13.93806 0.005020 0.001824 -0.000787 1.48213 6.05294 16.55576 0.002041 0.002560 0.001026 5.02196 3.82971 13.25737 0.003207 0.009879 0.005960 5.08736 1.10265 16.55576 0.002041 0.002560 0.001026 1.41673 8.78000 13.25737 0.003207 0.009879 0.005960 1.43584 7.88185 15.52166 -0.010725 -0.003536 0.010974 6.12658 1.98482 13.81045 0.002305 0.001154 0.001379 5.04107 2.93155 15.52166 -0.010725 -0.003536 0.010974 2.52135 6.93512 13.81045 0.002305 0.001154 0.001379 0.18778 7.02977 15.18886 0.010272 0.012885 0.017472 0.35516 2.35071 14.43410 0.001192 -0.001693 0.003043 3.79302 2.07948 15.18886 0.010272 0.012885 0.017472 3.96040 7.30101 14.43410 0.001192 -0.001693 0.003043 1.10894 1.18449 19.85983 -0.000853 0.003702 -0.008689 1.20206 6.94740 21.64471 -0.004369 -0.025695 -0.012075 4.71417 6.13479 19.85983 -0.000853 0.003702 -0.008689 4.80730 1.99710 21.64471 -0.004369 -0.025695 -0.012075 2.08451 0.06215 20.46276 -0.018560 0.011278 0.000342 2.07968 8.19993 21.56154 0.005806 -0.002524 -0.007775 5.68974 5.01244 20.46276 -0.018560 0.011278 0.000342 5.68491 3.24964 21.56154 0.005806 -0.002524 -0.007775 0.94764 4.96407 20.53905 -0.008967 -0.004064 -0.004032 0.98429 3.22171 21.55748 -0.026622 0.010204 -0.013162 4.55287 0.01377 20.53905 -0.008967 -0.004064 -0.004032 4.58953 8.17201 21.55748 -0.026622 0.010204 -0.013162 1.92498 6.10297 19.94161 -0.008343 -0.005894 -0.000424 1.83916 1.97253 21.70232 -0.002015 -0.018533 -0.006974 5.53021 1.15268 19.94161 -0.008343 -0.005894 -0.000424 5.44440 6.92283 21.70232 -0.002015 -0.018533 -0.006974 2.74422 5.83468 23.33941 -0.012431 0.018531 -0.006377 2.48103 3.18591 18.88705 0.007647 0.001336 0.001446 6.34946 0.88439 23.33941 -0.012431 0.018531 -0.006377 6.08627 8.13621 18.88705 0.007647 0.001336 0.001446 -0.22834 9.46452 23.88555 -0.014775 0.017336 -0.016122 0.48404 7.99588 18.90415 -0.006066 0.001566 -0.002761 3.37689 4.51423 23.88555 -0.014775 0.017336 -0.016122 4.08928 3.04559 18.90415 -0.006066 0.001566 -0.002761 ----------------------------------------------------------------------------------- total drift: 0.000412 -0.003701 0.002706 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7973868465 eV energy without entropy= -504.7973868465 energy(sigma->0) = -504.79738685 d Force = 0.1626075E-04[-0.174E-04, 0.499E-04] d Energy = 0.7142675E-05 0.912E-05 d Force = 0.2697099E+01[ 0.270E+01, 0.270E+01] d Ewald = 0.2697099E+01 0.231E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5612613E-04 (-0.2801427E-02) number of electron 320.0000020 magnetization augmentation part 24.2917156 magnetization free energy = -0.499472885753E+03 energy without entropy= -0.499472885753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5665903E-04 (-0.6396598E-04) number of electron 320.0000020 magnetization augmentation part 24.2914392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8466 0.8466 free energy = -0.499472942412E+03 energy without entropy= -0.499472942412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3248730E-05 (-0.1558843E-05) number of electron 320.0000020 magnetization augmentation part 24.2914392 magnetization free energy = -0.499472939163E+03 energy without entropy= -0.499472939163E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6479 2 -41.6479 3 -44.6081 4 -44.6081 5-100.0674 6 -96.0716 7-100.0674 8 -96.0716 9 -79.8364 10 -75.7302 11 -79.8364 12 -75.7302 13 -80.1650 14 -75.3495 15 -80.1650 16 -75.3495 17 -79.3975 18 -76.1961 19 -79.3975 20 -76.1961 21 -79.7550 22 -75.9754 23 -79.7550 24 -75.9754 25 -78.5467 26 -77.1183 27 -78.5467 28 -77.1183 29 -78.4263 30 -76.6788 31 -78.4263 32 -76.6788 33 -77.5500 34 -77.3046 35 -77.5500 36 -77.3046 37 -80.7486 38 -80.7246 39 -80.7486 40 -80.7246 41 -80.6963 42 -80.5626 43 -80.6963 44 -80.5626 45 -81.6342 46 -79.8814 47 -81.6342 48 -79.8814 49 -42.4873 50 -39.3834 51 -42.4873 52 -39.3834 53 -42.3174 54 -40.6013 55 -42.3174 56 -40.6013 57 -42.2851 58 -39.8635 59 -42.2851 60 -39.8635 61 -41.8933 62 -39.8021 63 -41.8933 64 -39.8021 65 -41.3896 66 -39.7350 67 -41.3896 68 -39.7350 69 -40.0003 70 -41.0358 71 -40.0003 72 -41.0358 73 -43.7556 74 -44.1745 75 -43.7556 76 -44.1745 77 -44.1007 78 -44.1162 79 -44.1007 80 -44.1162 81 -44.0351 82 -44.0861 83 -44.0351 84 -44.0861 85 -43.4461 86 -44.0474 87 -43.4461 88 -44.0474 89 -45.4755 90 -43.2709 91 -45.4755 92 -43.2709 93 -45.4590 94 -43.2224 95 -45.4590 96 -43.2224 E-fermi : -1.7236 XC(G=0): -4.2299 alpha+bet : -3.1374 Fermi energy: -1.7236211334 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5144 2.00000 2 -28.4964 2.00000 3 -26.3358 2.00000 4 -26.3260 2.00000 5 -25.7145 2.00000 6 -25.6180 2.00000 7 -25.5168 2.00000 8 -25.4368 2.00000 9 -25.4129 2.00000 10 -25.1805 2.00000 11 -25.0617 2.00000 12 -25.0144 2.00000 13 -24.6063 2.00000 14 -24.5986 2.00000 15 -24.4760 2.00000 16 -24.4537 2.00000 17 -24.3806 2.00000 18 -24.3608 2.00000 19 -24.3117 2.00000 20 -24.2977 2.00000 21 -24.1266 2.00000 22 -24.0260 2.00000 23 -23.3114 2.00000 24 -23.2861 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-1473.74723 -0.87598 1.01788 0.90811 Local ************************159796.45653 566.23276 -517.15870 -495.85186 n-local -843.05148 -835.26094 -857.32436 -2.91903 0.57618 1.13099 augment 207.48699 208.51834 219.90680 2.15076 -2.49224 -1.72755 Kinetic 6073.91249 6075.16128 6265.39841 35.55169 -37.04933 -29.45533 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73603 -6.50987 -5.84924 0.09565 -0.12006 -0.00132 ------------------------------------------------------------------------------------- Total 3.28751 1.08701 -3.13401 0.35312 0.26552 -1.03074 in kB 2.83779 0.93831 -2.70528 0.30481 0.22920 -0.88974 external pressure = 0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 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----------------------------------------------------------------------------------------------- 0.280E+01 0.262E+02 0.157E+03 -.213E-12 0.448E-12 0.929E-12 -.273E+01 -.262E+02 -.157E+03 -.787E-01 0.315E-01 0.747E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00443 9.76051 15.14436 0.006093 0.000299 0.005530 3.39920 4.81022 15.14436 0.006093 0.000299 0.005530 6.93768 9.14258 21.22431 -0.009567 0.000165 -0.001537 3.33244 4.19229 21.22431 -0.009567 0.000165 -0.001537 3.24103 8.20075 19.00987 -0.016616 0.025879 0.010776 3.84576 1.49619 12.64083 -0.027413 -0.004785 0.009783 6.84626 3.25045 19.00987 -0.016616 0.025879 0.010776 0.24053 6.44649 12.64083 -0.027413 -0.004785 0.009783 0.88140 2.46454 18.79005 -0.009298 -0.012219 0.001652 6.34996 7.37145 12.29415 0.037514 -0.028492 -0.000075 4.48664 7.41484 18.79005 -0.009298 -0.012219 0.001652 2.74472 2.42116 12.29415 0.037514 -0.028492 -0.000075 3.31678 8.74002 20.48568 -0.002789 -0.012063 -0.003620 3.94269 0.32233 11.80680 0.005628 0.020714 0.017436 6.92202 3.78972 20.48568 -0.002789 -0.012063 -0.003620 0.33745 5.27262 11.80680 0.005628 0.020714 0.017436 3.11541 9.35578 18.15029 -0.003729 -0.000082 -0.008737 3.58914 1.00033 14.11659 0.008702 0.011100 -0.016113 6.72065 4.40548 18.15029 -0.003729 -0.000082 -0.008737 -0.01609 5.95062 14.11659 0.008702 0.011100 -0.016113 2.07650 7.28551 18.93977 0.025400 0.002296 0.000309 5.14274 2.27044 12.71297 -0.004268 -0.005534 -0.004686 5.68174 2.33522 18.93977 0.025400 0.002296 0.000309 1.53751 7.22074 12.71297 -0.004268 -0.005534 -0.004686 1.12099 0.60408 16.59261 0.001739 -0.000017 -0.001289 5.46019 8.76909 14.19205 0.003098 0.000053 0.018329 4.72622 5.55437 16.59261 0.001739 -0.000017 -0.001289 1.85496 3.81880 14.19205 0.003098 0.000053 0.018329 1.84718 5.13701 16.62185 -0.005205 -0.012480 -0.003894 4.92351 4.58785 13.90505 -0.003646 0.000709 -0.006074 5.45242 0.18672 16.62185 -0.005205 -0.012480 -0.003894 1.31827 9.53814 13.90505 -0.003646 0.000709 -0.006074 0.54042 7.71286 15.89809 0.004814 -0.013249 -0.026689 6.73289 1.87441 14.64892 0.003502 -0.004826 0.011007 4.14565 2.76257 15.89809 0.004814 -0.013249 -0.026689 3.12765 6.82471 14.64892 0.003502 -0.004826 0.011007 1.26242 0.59187 20.65807 0.010383 -0.013833 0.006112 1.23765 7.87834 21.99171 -0.014043 0.022784 0.016559 4.86765 5.54217 20.65807 0.010383 -0.013833 0.006112 4.84289 2.92804 21.99171 -0.014043 0.022784 0.016559 1.75766 5.50785 20.75454 0.009187 0.006621 0.000004 1.83068 2.92263 21.98302 0.023502 0.012842 0.018845 5.36290 0.55755 20.75454 0.009187 0.006621 0.000004 5.43591 7.87293 21.98302 0.023502 0.012842 0.018845 3.40062 5.14402 23.14421 -0.001018 -0.011316 0.010805 3.30254 3.38703 19.39407 -0.005587 0.001352 0.000332 7.00586 0.19373 23.14421 -0.001018 -0.011316 0.010805 6.90777 8.33732 19.39407 -0.005587 0.001352 0.000332 0.93333 1.35609 17.18149 0.001515 0.002041 0.000001 5.79524 8.22798 13.36125 0.008468 -0.009550 -0.012172 4.53856 6.30639 17.18149 0.001515 0.002041 0.000001 2.19001 3.27768 13.36125 0.008468 -0.009550 -0.012172 1.85021 0.10380 17.00763 0.004152 -0.001211 0.001123 4.77855 9.41240 13.87409 -0.003170 0.002205 -0.006588 5.45545 5.05410 17.00763 0.004152 -0.001211 0.001123 1.17331 4.46211 13.87409 -0.003170 0.002205 -0.006588 1.12787 4.58843 16.25473 0.007457 0.003760 -0.000172 5.77118 5.12108 13.93809 0.004451 0.001115 -0.001103 4.73311 9.53872 16.25473 0.007457 0.003760 -0.000172 2.16595 0.17078 13.93809 0.004451 0.001115 -0.001103 1.48236 6.05275 16.55593 0.002779 0.001069 0.001236 5.02217 3.82994 13.25729 0.003668 0.006412 0.003351 5.08759 1.10245 16.55593 0.002779 0.001069 0.001236 1.41694 8.78023 13.25729 0.003668 0.006412 0.003351 1.43616 7.88167 15.52192 -0.006803 -0.002732 0.009033 6.12676 1.98482 13.81075 0.002565 0.001079 0.001803 5.04139 2.93137 15.52192 -0.006803 -0.002732 0.009033 2.52153 6.93512 13.81075 0.002565 0.001079 0.001803 0.18803 7.02984 15.18885 0.010559 0.013486 0.018160 0.35532 2.35057 14.43440 0.004734 0.000409 0.002099 3.79327 2.07955 15.18885 0.010559 0.013486 0.018160 3.96055 7.30086 14.43440 0.004734 0.000409 0.002099 1.10877 1.18461 19.85980 -0.000798 0.001792 -0.005461 1.20164 6.94735 21.64454 -0.003725 -0.022905 -0.010820 4.71401 6.13491 19.85980 -0.000798 0.001792 -0.005461 4.80687 1.99705 21.64454 -0.003725 -0.022905 -0.010820 2.08422 0.06227 20.46287 -0.014564 0.008608 -0.000310 2.07943 8.19976 21.56132 0.008428 -0.001459 -0.008728 5.68946 5.01257 20.46287 -0.014564 0.008608 -0.000310 5.68466 3.24947 21.56132 0.008428 -0.001459 -0.008728 0.94750 4.96408 20.53900 -0.011314 -0.005529 -0.004663 0.98410 3.22173 21.55737 -0.024702 0.009405 -0.012224 4.55274 0.01378 20.53900 -0.011314 -0.005529 -0.004663 4.58933 8.17202 21.55737 -0.024702 0.009405 -0.012224 1.92471 6.10290 19.94163 -0.007018 -0.003239 -0.004736 1.83902 1.97253 21.70218 -0.001918 -0.017885 -0.006533 5.52994 1.15261 19.94163 -0.007018 -0.003239 -0.004736 5.44425 6.92283 21.70218 -0.001918 -0.017885 -0.006533 2.74401 5.83532 23.33879 -0.007252 0.012880 -0.007293 2.48090 3.18595 18.88712 0.006388 0.000934 0.001015 6.34924 0.88503 23.33879 -0.007252 0.012880 -0.007293 6.08614 8.13625 18.88712 0.006388 0.000934 0.001015 -0.22959 9.46493 23.88558 -0.014205 0.011657 -0.009697 0.48385 7.99594 18.90402 -0.006080 0.001741 -0.002088 3.37564 4.51464 23.88558 -0.014205 0.011657 -0.009697 4.08909 3.04564 18.90402 -0.006080 0.001741 -0.002088 ----------------------------------------------------------------------------------- total drift: -0.001870 -0.000903 -0.001153 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7976660099 eV energy without entropy= -504.7976660099 energy(sigma->0) = -504.79766601 d Force = 0.2795699E-03[ 0.260E-03, 0.300E-03] d Energy = 0.2791634E-03 0.407E-06 d Force =-0.3318353E+01[-0.332E+01,-0.332E+01] d Ewald =-0.3318353E+01 0.971E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000279 1 .order -0.000280 -0.000300 -0.000260 (g-gl).g = 0.198E-02 g.g = 0.214E-02 gl.gl = 0.138E-02 g(Force) = 0.214E-02 g(Stress)= 0.000E+00 ortho = 0.109E-03 gamma = 1.43225 trial = 0.13032 opt step = 0.52129 (harmonic = 0.97873) maximal distance =0.00255127 next E = -504.798512 (d E = -0.00112) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3356979E-03 (-0.2485191E-01) number of electron 320.0000019 magnetization augmentation part 24.2932065 magnetization free energy = -0.499472606714E+03 energy without entropy= -0.499472606714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4685630E-03 (-0.5480298E-03) number of electron 320.0000019 magnetization augmentation part 24.2923919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8801 0.8801 free energy = -0.499473075277E+03 energy without entropy= -0.499473075277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2592597E-04 (-0.1428407E-04) number of electron 320.0000019 magnetization augmentation part 24.2929172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 1.0060 1.6564 free energy = -0.499473049351E+03 energy without entropy= -0.499473049351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5514754E-05 (-0.1027176E-04) number of electron 320.0000019 magnetization augmentation part 24.2930755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 2.2238 0.9306 0.9306 free energy = -0.499473043836E+03 energy without entropy= -0.499473043836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.8357456E-06 (-0.1884102E-05) number of electron 320.0000019 magnetization augmentation part 24.2930755 magnetization free energy = -0.499473043000E+03 energy without entropy= -0.499473043000E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6486 2 -41.6486 3 -44.6100 4 -44.6100 5-100.0678 6 -96.0696 7-100.0678 8 -96.0696 9 -79.8337 10 -75.7294 11 -79.8337 12 -75.7294 13 -80.1673 14 -75.3476 15 -80.1673 16 -75.3476 17 -79.4019 18 -76.2005 19 -79.4019 20 -76.2005 21 -79.7536 22 -75.9695 23 -79.7536 24 -75.9695 25 -78.5473 26 -77.1193 27 -78.5473 28 -77.1193 29 -78.4284 30 -76.6798 31 -78.4284 32 -76.6798 33 -77.5527 34 -77.3037 35 -77.5527 36 -77.3037 37 -80.7509 38 -80.7257 39 -80.7509 40 -80.7257 41 -80.7027 42 -80.5639 43 -80.7027 44 -80.5639 45 -81.6347 46 -79.8846 47 -81.6347 48 -79.8846 49 -42.4878 50 -39.3825 51 -42.4878 52 -39.3825 53 -42.3172 54 -40.6025 55 -42.3172 56 -40.6025 57 -42.2891 58 -39.8663 59 -42.2891 60 -39.8663 61 -41.8963 62 -39.8052 63 -41.8963 64 -39.8052 65 -41.3952 66 -39.7318 67 -41.3952 68 -39.7318 69 -40.0030 70 -41.0393 71 -40.0030 72 -41.0393 73 -43.7520 74 -44.1751 75 -43.7520 76 -44.1751 77 -44.1090 78 -44.1192 79 -44.1090 80 -44.1192 81 -44.0439 82 -44.0855 83 -44.0439 84 -44.0855 85 -43.4563 86 -44.0480 87 -43.4563 88 -44.0480 89 -45.4697 90 -43.2735 91 -45.4697 92 -43.2735 93 -45.4654 94 -43.2252 95 -45.4654 96 -43.2252 E-fermi : -1.7232 XC(G=0): -4.2367 alpha+bet : -3.1374 Fermi energy: -1.7232111133 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5166 2.00000 2 -28.4986 2.00000 3 -26.3363 2.00000 4 -26.3265 2.00000 5 -25.7179 2.00000 6 -25.6216 2.00000 7 -25.5200 2.00000 8 -25.4395 2.00000 9 -25.4158 2.00000 10 -25.1842 2.00000 11 -25.0650 2.00000 12 -25.0171 2.00000 13 -24.6087 2.00000 14 -24.6014 2.00000 15 -24.4788 2.00000 16 -24.4566 2.00000 17 -24.3783 2.00000 18 -24.3600 2.00000 19 -24.3157 2.00000 20 -24.3010 2.00000 21 -24.1306 2.00000 22 -24.0295 2.00000 23 -23.3122 2.00000 24 -23.2868 2.00000 25 -23.1556 2.00000 26 -23.1529 2.00000 27 -22.1754 2.00000 28 -22.1749 2.00000 29 -21.8499 2.00000 30 -21.8421 2.00000 31 -21.6611 2.00000 32 -21.5787 2.00000 33 -21.3401 2.00000 34 -21.2263 2.00000 35 -20.4152 2.00000 36 -20.3501 2.00000 37 -20.3216 2.00000 38 -20.2920 2.00000 39 -20.1421 2.00000 40 -20.0676 2.00000 41 -14.8267 2.00000 42 -14.4345 2.00000 43 -14.1896 2.00000 44 -14.1663 2.00000 45 -13.8529 2.00000 46 -13.7289 2.00000 47 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-3.9340 2.00000 149 -3.8414 2.00000 150 -3.8385 2.00000 151 -3.7363 2.00000 152 -3.7161 2.00000 153 -3.5935 2.00000 154 -3.4518 2.00000 155 -2.4924 2.00000 156 -2.4306 2.00000 157 -2.2857 2.00000 158 -2.1822 2.00000 159 -1.9863 2.00000 160 -1.9642 2.00000 161 -1.4783 0.00000 162 -0.2529 0.00000 163 0.0222 0.00000 164 0.3982 0.00000 165 1.0398 0.00000 166 1.2642 0.00000 167 1.5653 0.00000 168 1.8518 0.00000 169 1.9779 0.00000 170 2.0024 0.00000 171 2.0090 0.00000 172 2.2811 0.00000 173 2.4763 0.00000 174 2.5033 0.00000 175 2.7010 0.00000 176 2.7864 0.00000 177 2.8904 0.00000 178 2.9520 0.00000 179 2.9898 0.00000 180 3.0225 0.00000 181 3.0399 0.00000 182 3.1849 0.00000 183 3.2399 0.00000 184 3.3097 0.00000 185 3.4395 0.00000 186 3.4860 0.00000 187 3.5404 0.00000 188 3.7424 0.00000 189 3.7521 0.00000 190 3.8078 0.00000 191 3.8280 0.00000 192 3.9562 0.00000 193 4.1367 0.00000 194 4.1375 0.00000 195 4.1510 0.00000 196 4.2262 0.00000 197 4.2781 0.00000 198 4.4644 0.00000 199 4.5019 0.00000 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288916 Edisp (eV): -5.32523 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 79028.38328 79463.73095-85972.22808 -392.22384 373.12973 331.79351 Hartree 83817.25291 84161.87192-78205.40533 -207.36223 181.12959 191.81130 E(xc) -1470.84500 -1470.11369 -1473.77110 -0.87534 1.01608 0.90828 Local ************************159813.50339 566.06286 -516.00910 -495.54902 n-local -843.13731 -835.28254 -857.33496 -2.92551 0.56452 1.13705 augment 207.50484 208.52637 219.91369 2.14674 -2.48897 -1.72628 Kinetic 6074.25570 6075.23298 6265.38088 35.51012 -36.96102 -29.44684 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73775 -6.51259 -5.84891 0.09581 -0.11984 -0.00149 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0.289E+00 0.518E+02 -.248E+03 -.343E+00 -.574E+02 0.254E+03 0.371E-01 0.559E+01 -.636E+01 -.342E-04 -.159E-03 -.262E-03 -.331E+02 0.220E+02 -.606E+01 0.394E+02 -.247E+02 0.214E+01 -.632E+01 0.269E+01 0.389E+01 -.619E-04 0.235E-04 0.149E-03 0.289E+00 0.518E+02 -.248E+03 -.343E+00 -.574E+02 0.254E+03 0.371E-01 0.559E+01 -.636E+01 -.342E-04 -.159E-03 -.262E-03 -.331E+02 0.220E+02 -.606E+01 0.394E+02 -.247E+02 0.214E+01 -.632E+01 0.269E+01 0.389E+01 -.619E-04 0.235E-04 0.149E-03 ----------------------------------------------------------------------------------------------- 0.274E+01 0.258E+02 0.157E+03 -.732E-12 -.114E-12 -.245E-11 -.274E+01 -.258E+02 -.157E+03 0.530E-02 -.616E-02 0.318E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00522 9.75993 15.14448 0.005721 0.001622 0.004903 3.39999 4.80964 15.14448 0.005721 0.001622 0.004903 6.93724 9.14266 21.22409 -0.009313 0.000338 0.002013 3.33200 4.19236 21.22409 -0.009313 0.000338 0.002013 3.24047 8.20140 19.00990 -0.003239 0.002536 0.009879 3.84657 1.49567 12.64180 -0.004595 0.011452 -0.008654 6.84571 3.25111 19.00990 -0.003239 0.002536 0.009879 0.24133 6.44596 12.64180 -0.004595 0.011452 -0.008654 0.88047 2.46428 18.79042 0.002236 -0.003388 0.000100 6.35131 7.37073 12.29410 0.023836 -0.019491 0.002345 4.48570 7.41458 18.79042 0.002236 -0.003388 0.000100 2.74607 2.42044 12.29410 0.023836 -0.019491 0.002345 3.31580 8.73927 20.48604 0.000135 0.000091 -0.006626 3.94403 0.32197 11.80794 0.005792 0.007013 0.012938 6.92104 3.78897 20.48604 0.000135 0.000091 -0.006626 0.33879 5.27226 11.80794 0.005792 0.007013 0.012938 3.11551 9.35629 18.15005 -0.002721 0.001815 -0.000728 3.58981 1.00066 14.11682 0.004319 0.003571 0.006805 6.72075 4.40599 18.15005 -0.002721 0.001815 -0.000728 -0.01542 5.95095 14.11682 0.004319 0.003571 0.006805 2.07696 7.28552 18.93917 0.000670 0.002365 -0.001907 5.14364 2.27028 12.71351 -0.005543 -0.008757 0.001437 5.68219 2.33523 18.93917 0.000670 0.002365 -0.001907 1.53840 7.22057 12.71351 -0.005543 -0.008757 0.001437 1.12165 0.60408 16.59261 0.003855 -0.001654 0.000020 5.46099 8.76844 14.19206 -0.001858 0.004660 0.014021 4.72689 5.55438 16.59261 0.003855 -0.001654 0.000020 1.85575 3.81815 14.19206 -0.001858 0.004660 0.014021 1.84754 5.13617 16.62176 0.000474 -0.000247 0.000494 4.92368 4.58850 13.90424 -0.003289 0.012009 0.003647 5.45278 0.18587 16.62176 0.000474 -0.000247 0.000494 1.31845 9.53880 13.90424 -0.003289 0.012009 0.003647 0.54118 7.71329 15.89796 -0.009760 -0.018082 -0.022271 6.73356 1.87438 14.65001 -0.013262 -0.012051 0.010874 4.14642 2.76299 15.89796 -0.009760 -0.018082 -0.022271 3.12832 6.82467 14.65001 -0.013262 -0.012051 0.010874 1.26187 0.59194 20.65832 -0.002170 0.001774 -0.002352 1.23710 7.87830 21.99132 -0.023690 0.010675 0.018680 4.86711 5.54223 20.65832 -0.002170 0.001774 -0.002352 4.84234 2.92801 21.99132 -0.023690 0.010675 0.018680 1.75700 5.50786 20.75405 0.013678 0.002074 0.015156 1.83030 2.92269 21.98266 0.018312 0.012846 0.015836 5.36224 0.55756 20.75405 0.013678 0.002074 0.015156 5.43554 7.87299 21.98266 0.018312 0.012846 0.015836 3.39942 5.14427 23.14419 -0.014402 0.019652 -0.005133 3.30219 3.38720 19.39410 -0.000870 -0.001087 -0.002896 7.00466 0.19397 23.14419 -0.014402 0.019652 -0.005133 6.90742 8.33750 19.39410 -0.000870 -0.001087 -0.002896 0.93369 1.35613 17.18136 0.000629 0.002897 0.000097 5.79626 8.22715 13.36133 0.007783 -0.008712 -0.011945 4.53893 6.30642 17.18136 0.000629 0.002897 0.000097 2.19102 3.27685 13.36133 0.007783 -0.008712 -0.011945 1.85095 0.10404 17.00795 0.001267 0.000385 -0.000618 4.77942 9.41170 13.87344 0.002951 -0.003713 -0.005162 5.45619 5.05433 17.00795 0.001267 0.000385 -0.000618 1.17418 4.46140 13.87344 0.002951 -0.003713 -0.005162 1.12833 4.58825 16.25403 -0.000527 -0.002839 -0.004648 5.77145 5.12147 13.93819 0.002145 -0.000646 -0.002579 4.73357 9.53855 16.25403 -0.000527 -0.002839 -0.004648 2.16621 0.17118 13.93819 0.002145 -0.000646 -0.002579 1.48305 6.05216 16.55644 0.005305 -0.004082 0.001465 5.02280 3.83062 13.25706 0.005044 -0.004177 -0.005335 5.08829 1.10186 16.55644 0.005305 -0.004082 0.001465 1.41757 8.78092 13.25706 0.005044 -0.004177 -0.005335 1.43712 7.88113 15.52270 0.006144 -0.000315 0.003094 6.12731 1.98483 13.81167 0.002460 0.001180 0.001595 5.04235 2.93083 15.52270 0.006144 -0.000315 0.003094 2.52208 6.93512 13.81167 0.002460 0.001180 0.001595 0.18877 7.03005 15.18883 0.011747 0.015375 0.019667 0.35579 2.35014 14.43531 0.017469 0.007574 -0.001062 3.79400 2.07976 15.18883 0.011747 0.015375 0.019667 3.96102 7.30043 14.43531 0.017469 0.007574 -0.001062 1.10828 1.18497 19.85971 -0.001160 -0.003254 0.003525 1.20037 6.94721 21.64402 -0.002594 -0.014650 -0.007471 4.71351 6.13526 19.85971 -0.001160 -0.003254 0.003525 4.80560 1.99692 21.64402 -0.002594 -0.014650 -0.007471 2.08337 0.06264 20.46321 -0.003042 0.000525 -0.002396 2.07867 8.19925 21.56067 0.016272 0.001840 -0.012597 5.68861 5.01293 20.46321 -0.003042 0.000525 -0.002396 5.68390 3.24896 21.56067 0.016272 0.001840 -0.012597 0.94710 4.96412 20.53887 -0.019250 -0.010208 -0.006810 0.98352 3.22177 21.55704 -0.019558 0.007229 -0.009675 4.55233 0.01382 20.53887 -0.019250 -0.010208 -0.006810 4.58875 8.17207 21.55704 -0.019558 0.007229 -0.009675 1.92389 6.10269 19.94170 -0.003187 0.005277 -0.018532 1.83857 1.97254 21.70178 -0.002027 -0.015495 -0.005615 5.52913 1.15240 19.94170 -0.003187 0.005277 -0.018532 5.44381 6.92284 21.70178 -0.002027 -0.015495 -0.005615 2.74336 5.83723 23.33695 0.007381 -0.002463 -0.011061 2.48051 3.18608 18.88735 0.002145 -0.000052 -0.000606 6.34859 0.88694 23.33695 0.007381 -0.002463 -0.011061 6.08574 8.13638 18.88735 0.002145 -0.000052 -0.000606 -0.23334 9.46617 23.88567 -0.015335 -0.003865 0.008481 0.48328 7.99610 18.90361 -0.006377 0.002455 -0.000387 3.37189 4.51588 23.88567 -0.015335 -0.003865 0.008481 4.08852 3.04581 18.90361 -0.006377 0.002455 -0.000387 ----------------------------------------------------------------------------------- total drift: 0.002778 -0.000089 0.005322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7982714354 eV energy without entropy= -504.7982714354 energy(sigma->0) = -504.79827144 d Force = 0.6063750E-03[ 0.434E-03, 0.779E-03] d Energy = 0.6054255E-03 0.950E-06 d Force =-0.9952061E+01[-0.995E+01,-0.995E+01] d Ewald =-0.9952062E+01 0.658E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2617758E-02 (-0.9993248E-01) number of electron 320.0000015 magnetization augmentation part 24.2960616 magnetization free energy = -0.499470426078E+03 energy without entropy= -0.499470426078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1950667E-02 (-0.2239101E-02) number of electron 320.0000015 magnetization augmentation part 24.2945328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8748 0.8748 free energy = -0.499472376745E+03 energy without entropy= -0.499472376745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1124386E-03 (-0.5636222E-04) number of electron 320.0000015 magnetization augmentation part 24.2955366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 1.0027 1.6356 free energy = -0.499472264306E+03 energy without entropy= -0.499472264306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2235299E-04 (-0.4079050E-04) number of electron 320.0000015 magnetization augmentation part 24.2958086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.1752 0.9333 0.9333 free energy = -0.499472241953E+03 energy without entropy= -0.499472241953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2339908E-05 (-0.7591728E-05) number of electron 320.0000015 magnetization augmentation part 24.2958086 magnetization free energy = -0.499472239614E+03 energy without entropy= -0.499472239614E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6498 2 -41.6498 3 -44.6139 4 -44.6139 5-100.0690 6 -96.0665 7-100.0690 8 -96.0665 9 -79.8280 10 -75.7266 11 -79.8280 12 -75.7266 13 -80.1721 14 -75.3440 15 -80.1721 16 -75.3440 17 -79.4113 18 -76.2100 19 -79.4113 20 -76.2100 21 -79.7507 22 -75.9590 23 -79.7507 24 -75.9590 25 -78.5486 26 -77.1208 27 -78.5486 28 -77.1208 29 -78.4328 30 -76.6818 31 -78.4328 32 -76.6818 33 -77.5578 34 -77.3033 35 -77.5578 36 -77.3033 37 -80.7559 38 -80.7278 39 -80.7559 40 -80.7278 41 -80.7151 42 -80.5662 43 -80.7151 44 -80.5662 45 -81.6357 46 -79.8913 47 -81.6357 48 -79.8913 49 -42.4889 50 -39.3807 51 -42.4889 52 -39.3807 53 -42.3174 54 -40.6032 55 -42.3174 56 -40.6032 57 -42.2976 58 -39.8718 59 -42.2976 60 -39.8718 61 -41.9006 62 -39.8120 63 -41.9006 64 -39.8120 65 -41.4073 66 -39.7254 67 -41.4073 68 -39.7254 69 -40.0075 70 -41.0472 71 -40.0075 72 -41.0472 73 -43.7449 74 -44.1762 75 -43.7449 76 -44.1762 77 -44.1252 78 -44.1253 79 -44.1252 80 -44.1253 81 -44.0614 82 -44.0849 83 -44.0614 84 -44.0849 85 -43.4768 86 -44.0492 87 -43.4768 88 -44.0492 89 -45.4592 90 -43.2789 91 -45.4592 92 -43.2789 93 -45.4781 94 -43.2301 95 -45.4781 96 -43.2301 E-fermi : -1.7241 XC(G=0): -4.2409 alpha+bet : -3.1374 Fermi energy: -1.7240739341 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5213 2.00000 2 -28.5033 2.00000 3 -26.3374 2.00000 4 -26.3275 2.00000 5 -25.7247 2.00000 6 -25.6289 2.00000 7 -25.5265 2.00000 8 -25.4450 2.00000 9 -25.4215 2.00000 10 -25.1919 2.00000 11 -25.0712 2.00000 12 -25.0224 2.00000 13 -24.6137 2.00000 14 -24.6071 2.00000 15 -24.4850 2.00000 16 -24.4628 2.00000 17 -24.3742 2.00000 18 -24.3595 2.00000 19 -24.3237 2.00000 20 -24.3070 2.00000 21 -24.1385 2.00000 22 -24.0366 2.00000 23 -23.3139 2.00000 24 -23.2882 2.00000 25 -23.1606 2.00000 26 -23.1577 2.00000 27 -22.1825 2.00000 28 -22.1822 2.00000 29 -21.8517 2.00000 30 -21.8438 2.00000 31 -21.6610 2.00000 32 -21.5780 2.00000 33 -21.3439 2.00000 34 -21.2309 2.00000 35 -20.4173 2.00000 36 -20.3505 2.00000 37 -20.3143 2.00000 38 -20.2876 2.00000 39 -20.1569 2.00000 40 -20.0811 2.00000 41 -14.8298 2.00000 42 -14.4358 2.00000 43 -14.1908 2.00000 44 -14.1676 2.00000 45 -13.8614 2.00000 46 -13.7360 2.00000 47 -13.4725 2.00000 48 -13.1404 2.00000 49 -12.9590 2.00000 50 -12.8303 2.00000 51 -12.8255 2.00000 52 -12.8160 2.00000 53 -12.6034 2.00000 54 -12.5737 2.00000 55 -12.0456 2.00000 56 -11.8414 2.00000 57 -11.7743 2.00000 58 -11.6401 2.00000 59 -11.5854 2.00000 60 -11.3241 2.00000 61 -11.2972 2.00000 62 -11.2156 2.00000 63 -11.0395 2.00000 64 -10.8619 2.00000 65 -10.8224 2.00000 66 -10.7273 2.00000 67 -10.7001 2.00000 68 -10.6992 2.00000 69 -10.5821 2.00000 70 -10.4792 2.00000 71 -10.3912 2.00000 72 -10.2429 2.00000 73 -10.1682 2.00000 74 -10.0718 2.00000 75 -10.0298 2.00000 76 -10.0188 2.00000 77 -9.9977 2.00000 78 -9.7733 2.00000 79 -9.7601 2.00000 80 -9.7482 2.00000 81 -9.7419 2.00000 82 -9.6352 2.00000 83 -9.6109 2.00000 84 -9.5187 2.00000 85 -9.1847 2.00000 86 -8.8821 2.00000 87 -8.7561 2.00000 88 -8.6847 2.00000 89 -8.5020 2.00000 90 -8.4842 2.00000 91 -8.4801 2.00000 92 -8.3535 2.00000 93 -8.3500 2.00000 94 -8.3068 2.00000 95 -8.2153 2.00000 96 -8.1860 2.00000 97 -8.1023 2.00000 98 -8.0890 2.00000 99 -7.9677 2.00000 100 -7.9608 2.00000 101 -7.9032 2.00000 102 -7.9018 2.00000 103 -7.8915 2.00000 104 -7.8739 2.00000 105 -7.8239 2.00000 106 -7.8165 2.00000 107 -7.7481 2.00000 108 -7.7309 2.00000 109 -7.7158 2.00000 110 -7.5214 2.00000 111 -7.5146 2.00000 112 -7.4877 2.00000 113 -7.4564 2.00000 114 -7.3226 2.00000 115 -7.1727 2.00000 116 -6.9537 2.00000 117 -6.8180 2.00000 118 -6.8054 2.00000 119 -6.7970 2.00000 120 -6.7489 2.00000 121 -6.7097 2.00000 122 -6.6737 2.00000 123 -6.5183 2.00000 124 -6.5073 2.00000 125 -6.3417 2.00000 126 -6.3371 2.00000 127 -6.2298 2.00000 128 -6.2265 2.00000 129 -6.1769 2.00000 130 -6.0858 2.00000 131 -6.0305 2.00000 132 -5.9703 2.00000 133 -5.3831 2.00000 134 -5.3324 2.00000 135 -5.3182 2.00000 136 -5.2194 2.00000 137 -5.0561 2.00000 138 -4.9942 2.00000 139 -4.8726 2.00000 140 -4.7832 2.00000 141 -4.5222 2.00000 142 -4.5105 2.00000 143 -4.4623 2.00000 144 -4.3077 2.00000 145 -4.2981 2.00000 146 -4.1881 2.00000 147 -3.9548 2.00000 148 -3.9323 2.00000 149 -3.8407 2.00000 150 -3.8395 2.00000 151 -3.7347 2.00000 152 -3.7190 2.00000 153 -3.5935 2.00000 154 -3.4539 2.00000 155 -2.4905 2.00000 156 -2.4289 2.00000 157 -2.2846 2.00000 158 -2.1812 2.00000 159 -1.9814 2.00000 160 -1.9599 2.00000 161 -1.4777 0.00000 162 -0.2524 0.00000 163 0.0242 0.00000 164 0.4018 0.00000 165 1.0402 0.00000 166 1.2671 0.00000 167 1.5656 0.00000 168 1.8497 0.00000 169 1.9800 0.00000 170 2.0032 0.00000 171 2.0118 0.00000 172 2.2845 0.00000 173 2.4806 0.00000 174 2.5019 0.00000 175 2.7044 0.00000 176 2.7776 0.00000 177 2.8857 0.00000 178 2.9527 0.00000 179 2.9876 0.00000 180 3.0172 0.00000 181 3.0420 0.00000 182 3.1814 0.00000 183 3.2433 0.00000 184 3.3087 0.00000 185 3.4454 0.00000 186 3.4866 0.00000 187 3.5386 0.00000 188 3.7331 0.00000 189 3.7543 0.00000 190 3.8100 0.00000 191 3.8271 0.00000 192 3.9566 0.00000 193 4.1361 0.00000 194 4.1371 0.00000 195 4.1504 0.00000 196 4.2318 0.00000 197 4.2741 0.00000 198 4.4590 0.00000 199 4.4926 0.00000 200 4.6003 0.00000 201 4.7440 0.00000 202 4.9973 0.00000 203 5.0066 0.00000 204 5.0567 0.00000 205 5.1667 0.00000 206 5.2441 0.00000 207 5.2490 0.00000 208 5.3150 0.00000 209 5.3204 0.00000 210 5.3721 0.00000 211 5.4661 0.00000 212 5.5155 0.00000 213 5.5308 0.00000 214 5.5756 0.00000 215 5.6216 0.00000 216 5.6496 0.00000 217 5.7557 0.00000 218 5.7928 0.00000 219 5.8029 0.00000 220 5.8721 0.00000 221 5.8836 0.00000 222 5.9646 0.00000 223 5.9662 0.00000 224 6.0711 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5147 2.00000 2 -28.5056 2.00000 3 -26.3345 2.00000 4 -26.3296 2.00000 5 -25.7060 2.00000 6 -25.6602 2.00000 7 -25.5032 2.00000 8 -25.4640 2.00000 9 -25.3747 2.00000 10 -25.2606 2.00000 11 -25.0632 2.00000 12 -25.0397 2.00000 13 -24.6655 2.00000 14 -24.6546 2.00000 15 -24.4786 2.00000 16 -24.4675 2.00000 17 -24.4324 2.00000 18 -24.4180 2.00000 19 -24.2048 2.00000 20 -24.1728 2.00000 21 -24.1163 2.00000 22 -24.0393 2.00000 23 -23.3089 2.00000 24 -23.2960 2.00000 25 -23.1596 2.00000 26 -23.1582 2.00000 27 -22.1793 2.00000 28 -22.1788 2.00000 29 -21.8815 2.00000 30 -21.8810 2.00000 31 -21.6149 2.00000 32 -21.5734 2.00000 33 -21.3066 2.00000 34 -21.2532 2.00000 35 -20.3973 2.00000 36 -20.3591 2.00000 37 -20.3200 2.00000 38 -20.3111 2.00000 39 -20.1320 2.00000 40 -20.0944 2.00000 41 -14.8022 2.00000 42 -14.6261 2.00000 43 -14.1855 2.00000 44 -14.1732 2.00000 45 -13.8658 2.00000 46 -13.7880 2.00000 47 -13.3302 2.00000 48 -13.2598 2.00000 49 -13.0833 2.00000 50 -13.0344 2.00000 51 -12.7839 2.00000 52 -12.7560 2.00000 53 -12.5681 2.00000 54 -12.5067 2.00000 55 -11.9642 2.00000 56 -11.9189 2.00000 57 -11.5946 2.00000 58 -11.5217 2.00000 59 -11.4906 2.00000 60 -11.2756 2.00000 61 -11.2505 2.00000 62 -11.2314 2.00000 63 -10.9859 2.00000 64 -10.8758 2.00000 65 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0.004699 0.004091 0.003783 3.40157 4.80848 15.14474 0.004699 0.004091 0.003783 6.93636 9.14280 21.22365 -0.008692 0.000695 0.009081 3.33113 4.19251 21.22365 -0.008692 0.000695 0.009081 3.23936 8.20272 19.00997 0.023285 -0.042901 0.008230 3.84818 1.49461 12.64376 0.038407 0.043952 -0.046097 6.84460 3.25242 19.00997 0.023285 -0.042901 0.008230 0.24295 6.44491 12.64376 0.038407 0.043952 -0.046097 0.87860 2.46376 18.79115 0.024412 0.014033 -0.002644 6.35401 7.36928 12.29402 -0.002158 -0.001758 0.005374 4.48384 7.41405 18.79115 0.024412 0.014033 -0.002644 2.74877 2.41899 12.29402 -0.002158 -0.001758 0.005374 3.31384 8.73777 20.48676 0.005931 0.023748 -0.012581 3.94671 0.32125 11.81023 0.005448 -0.019682 0.003444 6.91907 3.78747 20.48676 0.005931 0.023748 -0.012581 0.34147 5.27155 11.81023 0.005448 -0.019682 0.003444 3.11571 9.35731 18.14956 -0.000804 0.005632 0.014920 3.59116 1.00132 14.11728 -0.004235 -0.011041 0.050979 6.72094 4.40701 18.14956 -0.000804 0.005632 0.014920 -0.01408 5.95162 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0.022656 4.86602 5.54237 20.65881 -0.028266 0.033007 -0.018701 4.84124 2.92794 21.99053 -0.043654 -0.013376 0.022656 1.75568 5.50787 20.75307 0.021513 -0.006937 0.044665 1.82955 2.92282 21.98195 0.007539 0.013194 0.009702 5.36091 0.55758 20.75307 0.021513 -0.006937 0.044665 5.43479 7.87311 21.98195 0.007539 0.013194 0.009702 3.39703 5.14476 23.14416 -0.042819 0.082485 -0.036487 3.30149 3.38756 19.39416 0.007847 -0.005722 -0.009159 7.00226 0.19446 23.14416 -0.042819 0.082485 -0.036487 6.90673 8.33785 19.39416 0.007847 -0.005722 -0.009159 0.93443 1.35620 17.18108 -0.001143 0.004734 0.000595 5.79828 8.22548 13.36150 0.006523 -0.007173 -0.011569 4.53966 6.30650 17.18108 -0.001143 0.004734 0.000595 2.19304 3.27519 13.36150 0.006523 -0.007173 -0.011569 1.85243 0.10451 17.00860 -0.004649 0.003626 -0.004066 4.78116 9.41028 13.87214 0.014728 -0.015184 -0.002277 5.45767 5.05481 17.00860 -0.004649 0.003626 -0.004066 1.17592 4.45998 13.87214 0.014728 -0.015184 -0.002277 1.12925 4.58789 16.25264 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-0.006909 0.003886 0.003088 3.36439 4.51836 23.88586 -0.017298 -0.034504 0.044533 4.08738 3.04614 18.90280 -0.006909 0.003886 0.003088 ----------------------------------------------------------------------------------- total drift: 0.008356 -0.000089 0.011146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7984696679 eV energy without entropy= -504.7984696679 energy(sigma->0) = -504.79846967 d Force = 0.1971144E-03[-0.473E-03, 0.868E-03] d Energy = 0.1982325E-03-0.112E-05 d Force =-0.1989061E+02[-0.199E+02,-0.199E+02] d Ewald =-0.1989061E+02 0.155E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2198734E-03 (-0.1247938E-01) number of electron 320.0000016 magnetization augmentation part 24.2946506 magnetization free energy = -0.499472461827E+03 energy without entropy= -0.499472461827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2371815E-03 (-0.2757923E-03) number of electron 320.0000016 magnetization augmentation part 24.2952403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 0.8323 free energy = -0.499472699008E+03 energy without entropy= -0.499472699008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1356588E-04 (-0.7317520E-05) number of electron 320.0000016 magnetization augmentation part 24.2948350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.0527 1.5227 free energy = -0.499472685442E+03 energy without entropy= -0.499472685442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1866239E-05 (-0.5691197E-05) number of electron 320.0000016 magnetization augmentation part 24.2948350 magnetization free energy = -0.499472683576E+03 energy without entropy= -0.499472683576E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6497 2 -41.6497 3 -44.6139 4 -44.6139 5-100.0703 6 -96.0681 7-100.0703 8 -96.0681 9 -79.8306 10 -75.7248 11 -79.8306 12 -75.7248 13 -80.1720 14 -75.3450 15 -80.1720 16 -75.3450 17 -79.4101 18 -76.2077 19 -79.4101 20 -76.2077 21 -79.7529 22 -75.9642 23 -79.7529 24 -75.9642 25 -78.5486 26 -77.1201 27 -78.5486 28 -77.1201 29 -78.4325 30 -76.6807 31 -78.4325 32 -76.6807 33 -77.5560 34 -77.3047 35 -77.5560 36 -77.3047 37 -80.7560 38 -80.7282 39 -80.7560 40 -80.7282 41 -80.7120 42 -80.5662 43 -80.7120 44 -80.5662 45 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5.6504 0.00000 217 5.7590 0.00000 218 5.7955 0.00000 219 5.8025 0.00000 220 5.8726 0.00000 221 5.8840 0.00000 222 5.9630 0.00000 223 5.9709 0.00000 224 6.0694 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5145 2.00000 2 -28.5054 2.00000 3 -26.3344 2.00000 4 -26.3294 2.00000 5 -25.7049 2.00000 6 -25.6590 2.00000 7 -25.5024 2.00000 8 -25.4634 2.00000 9 -25.3738 2.00000 10 -25.2595 2.00000 11 -25.0625 2.00000 12 -25.0392 2.00000 13 -24.6661 2.00000 14 -24.6549 2.00000 15 -24.4764 2.00000 16 -24.4653 2.00000 17 -24.4317 2.00000 18 -24.4173 2.00000 19 -24.2050 2.00000 20 -24.1734 2.00000 21 -24.1153 2.00000 22 -24.0387 2.00000 23 -23.3090 2.00000 24 -23.2961 2.00000 25 -23.1589 2.00000 26 -23.1575 2.00000 27 -22.1771 2.00000 28 -22.1766 2.00000 29 -21.8814 2.00000 30 -21.8809 2.00000 31 -21.6148 2.00000 32 -21.5735 2.00000 33 -21.3051 2.00000 34 -21.2515 2.00000 35 -20.3960 2.00000 36 -20.3580 2.00000 37 -20.3221 2.00000 38 -20.3128 2.00000 39 -20.1275 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8.17213 21.55661 -0.013200 0.004466 -0.006342 1.92284 6.10243 19.94180 0.001492 0.016396 -0.036351 1.83799 1.97255 21.70125 -0.002393 -0.012683 -0.004377 5.52807 1.15213 19.94180 0.001492 0.016396 -0.036351 5.44323 6.92285 21.70125 -0.002393 -0.012683 -0.004377 2.74251 5.83971 23.33456 0.026148 -0.022431 -0.015545 2.47999 3.18625 18.88764 -0.003389 -0.001197 -0.002461 6.34775 0.88941 23.33456 0.026148 -0.022431 -0.015545 6.08523 8.13654 18.88764 -0.003389 -0.001197 -0.002461 -0.23819 9.46778 23.88580 -0.017650 -0.023598 0.032358 0.48254 7.99632 18.90309 -0.006842 0.003490 0.001800 3.36704 4.51748 23.88580 -0.017650 -0.023598 0.032358 4.08778 3.04603 18.90309 -0.006842 0.003490 0.001800 ----------------------------------------------------------------------------------- total drift: 0.020941 -0.008627 0.002376 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7985602657 eV energy without entropy= -504.7985602657 energy(sigma->0) = -504.79856027 d Force = 0.5473408E-04[-0.577E-04, 0.167E-03] d Energy = 0.9059780E-04-0.359E-04 d Force = 0.7019995E+01[ 0.702E+01, 0.702E+01] d Ewald = 0.7019994E+01 0.150E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1265915E-04 (-0.4312693E-02) number of electron 320.0000016 magnetization augmentation part 24.2946079 magnetization free energy = -0.499472672783E+03 energy without entropy= -0.499472672783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8449766E-04 (-0.9297018E-04) number of electron 320.0000016 magnetization augmentation part 24.2944396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8292 0.8292 free energy = -0.499472757281E+03 energy without entropy= -0.499472757281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3895158E-05 (-0.1978863E-05) number of electron 320.0000016 magnetization augmentation part 24.2944396 magnetization free energy = -0.499472753386E+03 energy without entropy= -0.499472753386E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6496 2 -41.6496 3 -44.6138 4 -44.6138 5-100.0704 6 -96.0678 7-100.0704 8 -96.0678 9 -79.8309 10 -75.7273 11 -79.8309 12 -75.7273 13 -80.1735 14 -75.3445 15 -80.1735 16 -75.3445 17 -79.4098 18 -76.2057 19 -79.4098 20 -76.2057 21 -79.7529 22 -75.9634 23 -79.7529 24 -75.9634 25 -78.5488 26 -77.1200 27 -78.5488 28 -77.1200 29 -78.4324 30 -76.6811 31 -78.4324 32 -76.6811 33 -77.5568 34 -77.3046 35 -77.5568 36 -77.3046 37 -80.7564 38 -80.7276 39 -80.7564 40 -80.7276 41 -80.7126 42 -80.5661 43 -80.7126 44 -80.5661 45 -81.6355 46 -79.8910 47 -81.6355 48 -79.8910 49 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-.248E+02 0.207E+01 -.631E+01 0.269E+01 0.389E+01 0.111E-03 -.207E-04 0.395E-03 ----------------------------------------------------------------------------------------------- 0.274E+01 0.250E+02 0.157E+03 -.824E-12 0.529E-12 0.996E-12 -.271E+01 -.251E+02 -.157E+03 -.410E-01 0.169E-01 -.630E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00658 9.75897 15.14471 0.004413 0.003320 0.003992 3.40134 4.80867 15.14471 0.004413 0.003320 0.003992 6.93646 9.14278 21.22375 -0.008485 0.000658 0.007869 3.33123 4.19249 21.22375 -0.008485 0.000658 0.007869 3.23959 8.20240 19.00999 0.015019 -0.028379 0.002819 3.84803 1.49491 12.64332 0.026664 0.027038 -0.031175 6.84483 3.25211 19.00999 0.015019 -0.028379 0.002819 0.24279 6.44521 12.64332 0.026664 0.027038 -0.031175 0.87895 2.46387 18.79104 0.020821 0.009612 -0.001986 6.35363 7.36947 12.29404 -0.001761 -0.000083 0.001842 4.48419 7.41416 18.79104 0.020821 0.009612 -0.001986 2.74839 2.41918 12.29404 -0.001761 -0.000083 0.001842 3.31415 8.73806 20.48661 0.004738 0.018559 -0.009502 3.94632 0.32132 11.80992 0.005553 -0.012793 0.004634 6.91938 3.78776 20.48661 0.004738 0.018559 -0.009502 0.34109 5.27161 11.80992 0.005553 -0.012793 0.004634 3.11567 9.35717 18.14967 -0.000456 -0.000352 0.015713 3.59095 1.00120 14.11735 -0.001671 -0.006369 0.034891 6.72091 4.40687 18.14967 -0.000456 -0.000352 0.015713 -0.01428 5.95150 14.11735 -0.001671 -0.006369 0.034891 2.07760 7.28555 18.93814 -0.035667 0.002627 -0.004500 5.14513 2.26995 12.71447 -0.005086 -0.011341 0.010436 5.68283 2.33525 18.93814 -0.035667 0.002627 -0.004500 1.53989 7.22024 12.71447 -0.005086 -0.011341 0.010436 1.12281 0.60408 16.59263 0.006418 -0.002983 0.002157 5.46231 8.76738 14.19211 -0.004569 0.005721 0.005580 4.72804 5.55437 16.59263 0.006418 -0.002983 0.002157 1.85707 3.81709 14.19211 -0.004569 0.005721 0.005580 1.84818 5.13479 16.62164 0.006488 0.010395 0.005448 4.92396 4.58972 13.90292 -0.003495 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17.18112 -0.000293 0.003149 -0.000236 5.79800 8.22571 13.36143 0.006189 -0.006194 -0.009242 4.53955 6.30650 17.18112 -0.000293 0.003149 -0.000236 2.19276 3.27541 13.36143 0.006189 -0.006194 -0.009242 1.85219 0.10445 17.00849 -0.001781 0.001940 -0.002336 4.78093 9.41045 13.87233 0.009997 -0.010372 -0.003530 5.45743 5.05475 17.00849 -0.001781 0.001940 -0.002336 1.17569 4.46016 13.87233 0.009997 -0.010372 -0.003530 1.12907 4.58790 16.25282 -0.008697 -0.009870 -0.009713 5.77190 5.12213 13.93832 0.001361 -0.001665 -0.004261 4.73430 9.53820 16.25282 -0.008697 -0.009870 -0.009713 2.16666 0.17184 13.93832 0.001361 -0.001665 -0.004261 1.48426 6.05112 16.55730 0.008134 -0.009259 0.001657 5.02389 3.83171 13.25661 0.006424 -0.015662 -0.014083 5.08949 1.10082 16.55730 0.008134 -0.009259 0.001657 1.41865 8.78201 13.25661 0.006424 -0.015662 -0.014083 1.43883 7.88022 15.52400 0.020355 0.002115 -0.003974 6.12824 1.98483 13.81322 0.002782 0.000568 0.002746 5.04407 2.92993 15.52400 0.020355 0.002115 -0.003974 2.52301 6.93513 13.81322 0.002782 0.000568 0.002746 0.19006 7.03049 15.18889 0.011283 0.013939 0.017847 0.35672 2.34947 14.43682 0.026934 0.012841 -0.002864 3.79530 2.08019 15.18889 0.011283 0.013939 0.017847 3.96195 7.29976 14.43682 0.026934 0.012841 -0.002864 1.10743 1.18553 19.85961 -0.002059 -0.009393 0.014885 1.19821 6.94696 21.64314 -0.000735 -0.000632 -0.001188 4.71266 6.13582 19.85961 -0.002059 -0.009393 0.014885 4.80345 1.99666 21.64314 -0.000735 -0.000632 -0.001188 2.08198 0.06322 20.46375 0.011544 -0.009718 -0.004769 2.07749 8.19841 21.55950 0.020580 0.004437 -0.013966 5.68721 5.01352 20.46375 0.011544 -0.009718 -0.004769 5.68272 3.24812 21.55950 0.020580 0.004437 -0.013966 0.94629 4.96412 20.53861 -0.025880 -0.014056 -0.008032 0.98248 3.22187 21.55645 -0.007410 0.002759 -0.003439 4.55153 0.01382 20.53861 -0.025880 -0.014056 -0.008032 4.58772 8.17216 21.55645 -0.007410 0.002759 -0.003439 1.92252 6.10241 19.94168 0.002619 0.015954 -0.035551 1.83781 1.97250 21.70107 -0.001903 -0.007675 -0.002547 5.52775 1.15212 19.94168 0.002619 0.015954 -0.035551 5.44304 6.92280 21.70107 -0.001903 -0.007675 -0.002547 2.74236 5.84038 23.33377 0.019925 -0.015988 -0.013038 2.47982 3.18630 18.88772 -0.003578 -0.001482 -0.002720 6.34760 0.89008 23.33377 0.019925 -0.015988 -0.013038 6.08506 8.13659 18.88772 -0.003578 -0.001482 -0.002720 -0.23975 9.46817 23.88596 -0.016040 -0.017462 0.024725 0.48229 7.99640 18.90293 -0.004958 0.002889 0.001268 3.36548 4.51788 23.88596 -0.016040 -0.017462 0.024725 4.08753 3.04611 18.90293 -0.004958 0.002889 0.001268 ----------------------------------------------------------------------------------- total drift: -0.004023 0.000652 -0.000583 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7988265814 eV energy without entropy= -504.7988265814 energy(sigma->0) = -504.79882658 d Force = 0.2776174E-03[ 0.239E-03, 0.316E-03] d Energy = 0.2663157E-03 0.113E-04 d Force =-0.3883353E+01[-0.388E+01,-0.388E+01] d Ewald =-0.3883352E+01-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000266 1 .order -0.000278 -0.000316 -0.000239 (g-gl).g = 0.401E-02 g.g = 0.342E-02 gl.gl = 0.214E-02 g(Force) = 0.342E-02 g(Stress)= 0.000E+00 ortho = 0.209E-03 gamma = 1.87212 trial = 0.08282 opt step = 0.33129 (harmonic = 0.34217) maximal distance =0.00267693 next E = -504.799213 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7681915E-03 (-0.3867606E-01) number of electron 320.0000014 magnetization augmentation part 24.2943082 magnetization free energy = -0.499471989089E+03 energy without entropy= -0.499471989089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7421847E-03 (-0.8398501E-03) number of electron 320.0000014 magnetization augmentation part 24.2937334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8559 0.8559 free energy = -0.499472731274E+03 energy without entropy= -0.499472731274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3786708E-04 (-0.2024727E-04) number of electron 320.0000014 magnetization augmentation part 24.2942960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 0.9620 1.8535 free energy = -0.499472693407E+03 energy without entropy= -0.499472693407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6795199E-05 (-0.1939945E-04) number of electron 320.0000014 magnetization augmentation part 24.2944388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 2.2110 0.8784 0.8784 free energy = -0.499472686612E+03 energy without entropy= -0.499472686612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2188368E-05 (-0.3588012E-05) number of electron 320.0000014 magnetization augmentation part 24.2944388 magnetization free energy = -0.499472684424E+03 energy without entropy= -0.499472684424E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6490 2 -41.6490 3 -44.6135 4 -44.6135 5-100.0719 6 -96.0660 7-100.0719 8 -96.0660 9 -79.8307 10 -75.7316 11 -79.8307 12 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0.004645 3.40234 4.80802 15.14491 0.002582 0.003569 0.004645 6.93584 9.14288 21.22357 -0.008108 0.000958 0.011017 3.33060 4.19258 21.22357 -0.008108 0.000958 0.011017 3.23911 8.20284 19.01014 0.016524 -0.033612 -0.016248 3.84926 1.49468 12.64407 0.040115 0.006907 -0.019834 6.84434 3.25255 19.01014 0.016524 -0.033612 -0.016248 0.24403 6.44498 12.64407 0.040115 0.006907 -0.019834 0.87802 2.46364 18.79146 0.033397 0.015878 -0.003231 6.35535 7.36851 12.29403 -0.025325 0.021403 -0.002114 4.48326 7.41394 18.79146 0.033397 0.015878 -0.003231 2.75011 2.41821 12.29403 -0.025325 0.021403 -0.002114 3.31301 8.73733 20.48692 0.006879 0.029349 -0.006354 3.94801 0.32076 11.81139 0.006823 -0.021195 -0.001971 6.91824 3.78704 20.48692 0.006879 0.029349 -0.006354 0.34278 5.27106 11.81139 0.006823 -0.021195 -0.001971 3.11577 9.35783 18.14950 0.002642 -0.012229 0.033472 3.59176 1.00154 14.11804 -0.003326 -0.008877 0.037173 6.72100 4.40753 18.14950 0.002642 -0.012229 0.033472 -0.01347 5.95184 14.11804 -0.003326 -0.008877 0.037173 2.07778 7.28559 18.93736 -0.053605 0.001970 -0.004099 5.14612 2.26958 12.71524 0.007382 -0.001077 0.012183 5.68301 2.33530 18.93736 -0.053605 0.001970 -0.004099 1.54089 7.21988 12.71524 0.007382 -0.001077 0.012183 1.12370 0.60403 16.59265 0.001169 0.003246 0.003351 5.46318 8.76671 14.19223 0.000118 -0.003669 -0.006577 4.72893 5.55433 16.59265 0.001169 0.003246 0.003351 1.85794 3.81642 14.19223 0.000118 -0.003669 -0.006577 1.84870 5.13393 16.62160 0.004237 0.003570 0.005290 4.92414 4.59083 13.90212 -0.006909 0.008456 0.004406 5.45393 0.18363 16.62160 0.004237 0.003570 0.005290 1.31890 9.54113 13.90212 -0.006909 0.008456 0.004406 0.54296 7.71415 15.89733 -0.009674 -0.001182 0.001450 6.73500 1.87396 14.65337 -0.010322 -0.001467 -0.002311 4.14820 2.76386 15.89733 -0.009674 -0.001182 0.001450 3.12976 6.82425 14.65337 -0.010322 -0.001467 -0.002311 1.25999 0.59249 20.65882 -0.013615 0.018280 -0.010649 1.23492 7.87813 21.99052 -0.011063 -0.010777 0.001812 4.86522 5.54278 20.65882 -0.013615 0.018280 -0.010649 4.84015 2.92784 21.99052 -0.011063 -0.010777 0.001812 1.75537 5.50782 20.75317 -0.000316 -0.008561 0.020820 1.82939 2.92309 21.98182 -0.012873 -0.001694 -0.005362 5.36061 0.55753 20.75317 -0.000316 -0.008561 0.020820 5.43463 7.87338 21.98182 -0.012873 -0.001694 -0.005362 3.39542 5.14594 23.14373 -0.005406 0.003274 -0.003314 3.30125 3.38765 19.39408 0.000292 -0.003756 -0.006566 7.00066 0.19564 23.14373 -0.005406 0.003274 -0.003314 6.90648 8.33795 19.39408 0.000292 -0.003756 -0.006566 0.93474 1.35631 17.18097 0.000188 -0.000242 -0.003231 5.79928 8.22463 13.36138 0.002760 -0.000324 -0.000138 4.53997 6.30660 17.18097 0.000188 -0.000242 -0.003231 2.19405 3.27433 13.36138 0.002760 -0.000324 -0.000138 1.85304 0.10476 17.00884 0.000974 0.000074 -0.000822 4.78209 9.40948 13.87151 0.008846 -0.008590 -0.004195 5.45828 5.05506 17.00884 0.000974 0.000074 -0.000822 1.17686 4.45918 13.87151 0.008846 -0.008590 -0.004195 1.12949 4.58756 16.25186 -0.004863 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-0.000685 0.009538 0.004029 2.08110 0.06354 20.46409 0.009841 -0.009113 -0.004440 2.07690 8.19788 21.55852 0.001480 -0.001172 -0.003826 5.68634 5.01384 20.46409 0.009841 -0.009113 -0.004440 5.68213 3.24758 21.55852 0.001480 -0.001172 -0.003826 0.94546 4.96397 20.53834 -0.015241 -0.007123 -0.003574 0.98163 3.22197 21.55598 0.009433 -0.002482 0.005528 4.55069 0.01367 20.53834 -0.015241 -0.007123 -0.003574 4.58687 8.17227 21.55598 0.009433 -0.002482 0.005528 1.92157 6.10236 19.94133 0.004712 0.014719 -0.033331 1.83725 1.97236 21.70054 -0.001776 0.008389 0.002662 5.52680 1.15207 19.94133 0.004712 0.014719 -0.033331 5.44249 6.92265 21.70054 -0.001776 0.008389 0.002662 2.74190 5.84239 23.33139 -0.001555 0.006485 -0.006545 2.47931 3.18643 18.88796 -0.005590 -0.001868 -0.003785 6.34713 0.89209 23.33139 -0.001555 0.006485 -0.006545 6.08455 8.13673 18.88796 -0.005590 -0.001868 -0.003785 -0.24442 9.46936 23.88646 -0.015658 0.003269 0.000286 0.48153 7.99664 18.90247 -0.000274 0.001476 -0.000763 3.36081 4.51907 23.88646 -0.015658 0.003269 0.000286 4.08677 3.04635 18.90247 -0.000274 0.001476 -0.000763 ----------------------------------------------------------------------------------- total drift: 0.003832 -0.001818 0.004085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7993464485 eV energy without entropy= -504.7993464485 energy(sigma->0) = -504.79934645 d Force = 0.5180962E-03[ 0.318E-03, 0.718E-03] d Energy = 0.5198671E-03-0.177E-05 d Force =-0.1164658E+02[-0.116E+02,-0.116E+02] d Ewald =-0.1164658E+02-0.886E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4214216E-02 (-0.1556053E+00) number of electron 320.0000012 magnetization augmentation part 24.2936118 magnetization free energy = -0.499468472396E+03 energy without entropy= -0.499468472396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3084962E-02 (-0.3442149E-02) number of electron 320.0000012 magnetization augmentation part 24.2926030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8540 0.8540 free energy = -0.499471557358E+03 energy without entropy= -0.499471557358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1597775E-03 (-0.8251786E-04) number of electron 320.0000012 magnetization augmentation part 24.2936433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 0.9595 1.8384 free energy = -0.499471397580E+03 energy without entropy= -0.499471397580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2877251E-04 (-0.8355312E-04) number of electron 320.0000012 magnetization augmentation part 24.2938776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2972 2.1531 0.8692 0.8692 free energy = -0.499471368808E+03 energy without entropy= -0.499471368808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1095988E-04 (-0.1533396E-04) number of electron 320.0000012 magnetization augmentation part 24.2938159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.5141 0.8744 0.9640 0.9640 free energy = -0.499471357848E+03 energy without entropy= -0.499471357848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2258312E-05 (-0.2832361E-05) number of electron 320.0000012 magnetization augmentation part 24.2938159 magnetization free energy = -0.499471360106E+03 energy without entropy= -0.499471360106E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6479 2 -41.6479 3 -44.6133 4 -44.6133 5-100.0752 6 -96.0639 7-100.0752 8 -96.0639 9 -79.8294 10 -75.7359 11 -79.8294 12 -75.7359 13 -80.1907 14 -75.3394 15 -80.1907 16 -75.3394 17 -79.4163 18 -76.1954 19 -79.4163 20 -76.1954 21 -79.7516 22 -75.9624 23 -79.7516 24 -75.9624 25 -78.5484 26 -77.1211 27 -78.5484 28 -77.1211 29 -78.4350 30 -76.6812 31 -78.4350 32 -76.6812 33 -77.5604 34 -77.3048 35 -77.5604 36 -77.3048 37 -80.7653 38 -80.7226 39 -80.7653 40 -80.7226 41 -80.7215 42 -80.5642 43 -80.7215 44 -80.5642 45 -81.6317 46 -79.8991 47 -81.6317 48 -79.8991 49 -42.4864 50 -39.3718 51 -42.4864 52 -39.3718 53 -42.3207 54 -40.6070 55 -42.3207 56 -40.6070 57 -42.2907 58 -39.8772 59 -42.2907 60 -39.8772 61 -41.9125 62 -39.8026 63 -41.9125 64 -39.8026 65 -41.4031 66 -39.7231 67 -41.4031 68 -39.7231 69 -40.0242 70 -41.0255 71 -40.0242 72 -41.0255 73 -43.7540 74 -44.1665 75 -43.7540 76 -44.1665 77 -44.1346 78 -44.0997 79 -44.1346 80 -44.0997 81 -44.0597 82 -44.0704 83 -44.0597 84 -44.0704 85 -43.4776 86 -44.0341 87 -43.4776 88 -44.0341 89 -45.4828 90 -43.2857 91 -45.4828 92 -43.2857 93 -45.4464 94 -43.2424 95 -45.4464 96 -43.2424 E-fermi : -1.7009 XC(G=0): -4.2390 alpha+bet : -3.1374 Fermi energy: -1.7009277977 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288928 Edisp (eV): -5.32784 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 79077.69927 79515.43862-86021.57371 -392.94449 370.43137 332.92101 Hartree 83866.63640 84211.06518-78253.76468 -208.14007 179.40887 192.50657 E(xc) -1470.88526 -1470.15348 -1473.79079 -0.87169 1.01130 0.91157 Local ************************159911.36076 567.53693 -511.55889 -497.26259 n-local -843.10450 -835.11633 -857.23805 -2.89649 0.51585 1.13678 augment 207.55465 208.53133 219.90748 2.14033 -2.47985 -1.72689 Kinetic 6075.13528 6075.22415 6265.08667 35.36332 -36.71052 -29.48964 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74829 -6.52562 -5.84607 0.09748 -0.11905 -0.00169 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0.138E+01 0.515E+02 -.248E+03 -.154E+01 -.570E+02 0.254E+03 0.146E+00 0.554E+01 -.634E+01 -.583E-03 0.476E-04 -.456E-03 -.332E+02 0.221E+02 -.583E+01 0.395E+02 -.248E+02 0.189E+01 -.632E+01 0.269E+01 0.391E+01 -.622E-04 -.485E-05 0.129E-03 0.138E+01 0.515E+02 -.248E+03 -.154E+01 -.570E+02 0.254E+03 0.146E+00 0.554E+01 -.634E+01 -.583E-03 0.476E-04 -.456E-03 -.332E+02 0.221E+02 -.583E+01 0.395E+02 -.248E+02 0.189E+01 -.632E+01 0.269E+01 0.391E+01 -.622E-04 -.485E-05 0.129E-03 ----------------------------------------------------------------------------------------------- 0.283E+01 0.239E+02 0.157E+03 -.739E-12 0.664E-12 0.369E-11 -.285E+01 -.239E+02 -.157E+03 0.145E-01 -.722E-02 -.214E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00957 9.75703 15.14530 -0.001083 0.004029 0.006018 3.40434 4.80673 15.14530 -0.001083 0.004029 0.006018 6.93458 9.14306 21.22322 -0.006978 0.001480 0.017605 3.32935 4.19277 21.22322 -0.006978 0.001480 0.017605 3.23813 8.20373 19.01042 0.020241 -0.043694 -0.053424 3.85174 1.49422 12.64558 0.065220 -0.031910 0.001157 6.84337 3.25343 19.01042 0.020241 -0.043694 -0.053424 0.24651 6.44452 12.64558 0.065220 -0.031910 0.001157 0.87617 2.46319 18.79231 0.059261 0.027887 -0.005695 6.35878 7.36658 12.29400 -0.074256 0.065896 -0.012821 4.48140 7.41349 18.79231 0.059261 0.027887 -0.005695 2.75355 2.41628 12.29400 -0.074256 0.065896 -0.012821 3.31072 8.73589 20.48755 0.011894 0.050572 -0.000842 3.95139 0.31964 11.81434 0.007871 -0.037313 -0.015853 6.91595 3.78560 20.48755 0.011894 0.050572 -0.000842 0.34616 5.26994 11.81434 0.007871 -0.037313 -0.015853 3.11597 9.35914 18.14915 0.008755 -0.036821 0.069390 3.59338 1.00223 14.11942 -0.006723 -0.013156 0.038993 6.72120 4.40885 18.14915 0.008755 -0.036821 0.069390 -0.01186 5.95252 14.11942 -0.006723 -0.013156 0.038993 2.07814 7.28569 18.93580 -0.088718 0.000962 -0.002923 5.14811 2.26885 12.71680 0.028393 0.016818 0.015580 5.68337 2.33539 18.93580 -0.088718 0.000962 -0.002923 1.54288 7.21915 12.71680 0.028393 0.016818 0.015580 1.12548 0.60395 16.59270 -0.008106 0.014266 0.005498 5.46493 8.76537 14.19247 0.010642 -0.023178 -0.030009 4.73071 5.55424 16.59270 -0.008106 0.014266 0.005498 1.85969 3.81508 14.19247 0.010642 -0.023178 -0.030009 1.84974 5.13221 16.62152 -0.001140 -0.011836 0.004323 4.92449 4.59306 13.90053 -0.012898 -0.018601 -0.012511 5.45497 0.18191 16.62152 -0.001140 -0.011836 0.004323 1.31925 9.54335 13.90053 -0.012898 -0.018601 -0.012511 0.54415 7.71462 15.89665 0.016903 0.032248 0.028043 6.73585 1.87339 14.65629 0.023270 0.027410 -0.023674 4.14938 2.76433 15.89665 0.016903 0.032248 0.028043 3.13062 6.82369 14.65629 0.023270 0.027410 -0.023674 1.25822 0.59318 20.65910 -0.004978 0.012773 -0.007783 1.23271 7.87794 21.99007 0.027147 -0.019959 -0.027007 4.86345 5.54348 20.65910 -0.004978 0.012773 -0.007783 4.83795 2.92764 21.99007 0.027147 -0.019959 -0.027007 1.75421 5.50776 20.75280 -0.027649 -0.015754 0.001663 1.82875 2.92356 21.98125 -0.048886 -0.023999 -0.031087 5.35945 0.55747 20.75280 -0.027649 -0.015754 0.001663 5.43399 7.87385 21.98125 -0.048886 -0.023999 -0.031087 3.39174 5.14797 23.14307 0.034782 -0.081951 0.030981 3.30051 3.38798 19.39399 -0.006038 -0.003491 -0.006155 6.99698 0.19767 23.14307 0.034782 -0.081951 0.030981 6.90575 8.33828 19.39399 -0.006038 -0.003491 -0.006155 0.93560 1.35650 17.18065 0.001296 -0.006669 -0.008512 5.80186 8.22246 13.36130 -0.003549 0.010801 0.017349 4.54083 6.30679 17.18065 0.001296 -0.006669 -0.008512 2.19663 3.27217 13.36130 -0.003549 0.010801 0.017349 1.85474 0.10539 17.00954 0.006403 -0.003634 0.002353 4.78441 9.40753 13.86988 0.006563 -0.005078 -0.005385 5.45998 5.05569 17.00954 0.006403 -0.003634 0.002353 1.17918 4.45723 13.86988 0.006563 -0.005078 -0.005385 1.13034 4.58687 16.24996 0.003953 0.000070 -0.005488 5.77281 5.12344 13.93848 0.019966 0.012076 -0.003664 4.73558 9.53716 16.24996 0.003953 0.000070 -0.005488 2.16757 0.17314 13.93848 0.019966 0.012076 -0.003664 1.48704 6.04864 16.55917 0.004359 0.000937 -0.000426 5.02637 3.83353 13.25519 0.001412 0.004700 0.007003 5.09227 1.09834 16.55917 0.004359 0.000937 -0.000426 1.42113 8.78383 13.25519 0.001412 0.004700 0.007003 1.44307 7.87839 15.52663 0.000953 -0.003870 0.000820 6.13027 1.98489 13.81653 0.003635 -0.005158 0.011057 5.04831 2.92810 15.52663 0.000953 -0.003870 0.000820 2.52504 6.93519 13.81653 0.003635 -0.005158 0.011057 0.19316 7.03188 15.18960 -0.006987 -0.021055 -0.017501 0.35957 2.34851 14.43988 -0.027400 -0.018420 0.015262 3.79840 2.08159 15.18960 -0.006987 -0.021055 -0.017501 3.96481 7.29880 14.43988 -0.027400 -0.018420 0.015262 1.10559 1.18645 19.85984 -0.008235 -0.003239 0.008289 1.19363 6.94633 21.64119 -0.000150 0.029818 0.014696 4.71083 6.13674 19.85984 -0.008235 -0.003239 0.008289 4.79886 1.99603 21.64119 -0.000150 0.029818 0.014696 2.07935 0.06419 20.46477 0.006519 -0.007815 -0.003458 2.07572 8.19681 21.55655 -0.035711 -0.011963 0.016560 5.68458 5.01448 20.46477 0.006519 -0.007815 -0.003458 5.68096 3.24652 21.55655 -0.035711 -0.011963 0.016560 0.94379 4.96368 20.53780 0.005846 0.006304 0.005362 0.97994 3.22219 21.55503 0.042868 -0.012789 0.023299 4.54902 0.01338 20.53780 0.005846 0.006304 0.005362 4.58517 8.17248 21.55503 0.042868 -0.012789 0.023299 1.91966 6.10226 19.94063 0.009223 0.012395 -0.028946 1.83613 1.97207 21.69947 -0.001150 0.039741 0.013206 5.52490 1.15197 19.94063 0.009223 0.012395 -0.028946 5.44137 6.92237 21.69947 -0.001150 0.039741 0.013206 2.74098 5.84640 23.32663 -0.043068 0.050192 0.006528 2.47829 3.18671 18.88843 -0.009170 -0.002747 -0.005538 6.34621 0.89611 23.32663 -0.043068 0.050192 0.006528 6.08352 8.13701 18.88843 -0.009170 -0.002747 -0.005538 -0.25377 9.47175 23.88747 -0.013848 0.044125 -0.047758 0.48001 7.99712 18.90155 0.009344 -0.001400 -0.004574 3.35146 4.52145 23.88747 -0.013848 0.044125 -0.047758 4.08525 3.04683 18.90155 0.009344 -0.001400 -0.004574 ----------------------------------------------------------------------------------- total drift: -0.004091 -0.000485 -0.002905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7991966425 eV energy without entropy= -504.7991966425 energy(sigma->0) = -504.79919664 d Force =-0.1810976E-03[-0.998E-03, 0.636E-03] d Energy =-0.1498060E-03-0.313E-04 d Force =-0.2327752E+02[-0.233E+02,-0.233E+02] d Ewald =-0.2327752E+02 0.525E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5297333E-04 (-0.5793565E-01) number of electron 320.0000013 magnetization augmentation part 24.2942340 magnetization free energy = -0.499471304875E+03 energy without entropy= -0.499471304875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1132349E-02 (-0.1269364E-02) number of electron 320.0000013 magnetization augmentation part 24.2950849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8227 0.8227 free energy = -0.499472437223E+03 energy without entropy= -0.499472437223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6033395E-04 (-0.3074928E-04) number of electron 320.0000013 magnetization augmentation part 24.2942628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 0.9675 1.8256 free energy = -0.499472376889E+03 energy without entropy= -0.499472376889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1207810E-04 (-0.3277265E-04) number of electron 320.0000013 magnetization augmentation part 24.2940260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2949 2.1521 0.8662 0.8662 free energy = -0.499472364811E+03 energy without entropy= -0.499472364811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3115740E-05 (-0.6021277E-05) number of electron 320.0000013 magnetization augmentation part 24.2940260 magnetization free energy = -0.499472361696E+03 energy without entropy= -0.499472361695E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6485 2 -41.6485 3 -44.6142 4 -44.6142 5-100.0744 6 -96.0663 7-100.0744 8 -96.0663 9 -79.8310 10 -75.7314 11 -79.8310 12 -75.7314 13 -80.1847 14 -75.3417 15 -80.1847 16 -75.3417 17 -79.4148 18 -76.2003 19 -79.4148 20 -76.2003 21 -79.7534 22 -75.9638 23 -79.7534 24 -75.9638 25 -78.5489 26 -77.1204 27 -78.5489 28 -77.1204 29 -78.4346 30 -76.6809 31 -78.4346 32 -76.6809 33 -77.5591 34 -77.3052 35 -77.5591 36 -77.3052 37 -80.7630 38 -80.7250 39 -80.7630 40 -80.7250 41 -80.7187 42 -80.5655 43 -80.7187 44 -80.5655 45 -81.6322 46 -79.8970 47 -81.6322 48 -79.8970 49 -42.4875 50 -39.3756 51 -42.4875 52 -39.3756 53 -42.3205 54 -40.6052 55 -42.3205 56 -40.6052 57 -42.2931 58 -39.8747 59 -42.2931 60 -39.8747 61 -41.9076 62 -39.8047 63 -41.9076 64 -39.8047 65 -41.4037 66 -39.7239 67 -41.4037 68 -39.7239 69 -40.0175 70 -41.0322 71 -40.0175 72 -41.0322 73 -43.7535 74 -44.1710 75 -43.7535 76 -44.1710 77 -44.1301 78 -44.1085 79 -44.1301 80 -44.1085 81 -44.0601 82 -44.0773 83 -44.0601 84 -44.0773 85 -43.4764 86 -44.0406 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6265.19976 35.39115 -36.76025 -29.47020 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74525 -6.52212 -5.84695 0.09694 -0.11924 -0.00170 ------------------------------------------------------------------------------------- Total 3.76641 1.16131 -3.04112 0.35199 0.41401 -1.05031 in kB 3.25117 1.00244 -2.62510 0.30384 0.35737 -0.90663 external pressure = 0.54 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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-.143E+01 0.256E-03 -.122E-03 0.272E-03 0.389E+02 0.105E+02 -.362E+01 -.456E+02 -.121E+02 -.463E+00 0.666E+01 0.155E+01 0.405E+01 -.237E-03 -.130E-03 -.208E-03 0.108E+01 0.516E+02 -.248E+03 -.122E+01 -.571E+02 0.254E+03 0.117E+00 0.556E+01 -.635E+01 0.137E-03 0.325E-03 -.370E-03 -.331E+02 0.221E+02 -.590E+01 0.394E+02 -.248E+02 0.196E+01 -.632E+01 0.269E+01 0.390E+01 0.105E-03 -.621E-04 -.106E-03 0.108E+01 0.516E+02 -.248E+03 -.122E+01 -.571E+02 0.254E+03 0.117E+00 0.556E+01 -.635E+01 0.137E-03 0.325E-03 -.370E-03 -.331E+02 0.221E+02 -.590E+01 0.394E+02 -.248E+02 0.196E+01 -.632E+01 0.269E+01 0.390E+01 0.105E-03 -.621E-04 -.106E-03 ----------------------------------------------------------------------------------------------- 0.279E+01 0.244E+02 0.157E+03 -.483E-12 0.213E-13 0.160E-11 -.278E+01 -.244E+02 -.157E+03 -.518E-02 -.479E-03 -.877E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.00835 9.75782 15.14506 0.001184 0.003800 0.005009 3.40312 4.80752 15.14506 0.001184 0.003800 0.005009 6.93535 9.14295 21.22343 -0.007463 0.001128 0.014524 3.33011 4.19265 21.22343 -0.007463 0.001128 0.014524 3.23873 8.20319 19.01025 0.018278 -0.037368 -0.030809 3.85023 1.49450 12.64466 0.050244 -0.008216 -0.011142 6.84396 3.25289 19.01025 0.018278 -0.037368 -0.030809 0.24499 6.44480 12.64466 0.050244 -0.008216 -0.011142 0.87730 2.46347 18.79179 0.043652 0.020078 -0.003913 6.35668 7.36776 12.29402 -0.045643 0.039697 -0.007870 4.48253 7.41376 18.79179 0.043652 0.020078 -0.003913 2.75145 2.41746 12.29402 -0.045643 0.039697 -0.007870 3.31212 8.73677 20.48717 0.008458 0.037233 -0.004725 3.94933 0.32033 11.81254 0.007759 -0.027502 -0.006900 6.91735 3.78648 20.48717 0.008458 0.037233 -0.004725 0.34409 5.27062 11.81254 0.007759 -0.027502 -0.006900 3.11585 9.35834 18.14936 0.005065 -0.022524 0.048206 3.59239 1.00181 14.11858 -0.004067 -0.009606 0.036741 6.72108 4.40804 18.14936 0.005065 -0.022524 0.048206 -0.01285 5.95210 14.11858 -0.004067 -0.009606 0.036741 2.07792 7.28563 18.93675 -0.066974 0.001769 -0.003892 5.14690 2.26930 12.71585 0.013983 0.004448 0.013898 5.68315 2.33534 18.93675 -0.066974 0.001769 -0.003892 1.54166 7.21959 12.71585 0.013983 0.004448 0.013898 1.12439 0.60400 16.59267 -0.001702 0.007003 0.004064 5.46386 8.76619 14.19232 0.004926 -0.011899 -0.015290 4.72962 5.55429 16.59267 -0.001702 0.007003 0.004064 1.85863 3.81590 14.19232 0.004926 -0.011899 -0.015290 1.84910 5.13326 16.62157 0.001782 -0.003242 0.004759 4.92427 4.59170 13.90150 -0.008893 -0.001021 -0.002078 5.45434 0.18296 16.62157 0.001782 -0.003242 0.004759 1.31904 9.54199 13.90150 -0.008893 -0.001021 -0.002078 0.54342 7.71433 15.89707 0.000817 0.012011 0.012058 6.73533 1.87374 14.65451 0.003521 0.010142 -0.010791 4.14866 2.76404 15.89707 0.000817 0.012011 0.012058 3.13010 6.82403 14.65451 0.003521 0.010142 -0.010791 1.25930 0.59276 20.65893 -0.010427 0.016498 -0.010493 1.23406 7.87806 21.99034 0.003019 -0.014831 -0.009880 4.86453 5.54305 20.65893 -0.010427 0.016498 -0.010493 4.83929 2.92776 21.99034 0.003019 -0.014831 -0.009880 1.75492 5.50780 20.75303 -0.011059 -0.011456 0.013334 1.82914 2.92327 21.98160 -0.026892 -0.010020 -0.015604 5.36016 0.55750 20.75303 -0.011059 -0.011456 0.013334 5.43438 7.87356 21.98160 -0.026892 -0.010020 -0.015604 3.39399 5.14673 23.14348 0.009587 -0.028277 0.008081 3.30096 3.38778 19.39404 -0.002511 -0.003767 -0.006623 6.99922 0.19643 23.14348 0.009587 -0.028277 0.008081 6.90620 8.33807 19.39404 -0.002511 -0.003767 -0.006623 0.93507 1.35638 17.18084 0.000705 -0.002536 -0.005154 5.80029 8.22378 13.36135 0.000439 0.003933 0.006728 4.54031 6.30668 17.18084 0.000705 -0.002536 -0.005154 2.19505 3.27349 13.36135 0.000439 0.003933 0.006728 1.85371 0.10501 17.00911 0.003059 -0.001266 0.000297 4.78300 9.40872 13.87088 0.007931 -0.007195 -0.004672 5.45894 5.05530 17.00911 0.003059 -0.001266 0.000297 1.17776 4.45842 13.87088 0.007931 -0.007195 -0.004672 1.12982 4.58729 16.25112 -0.000893 -0.003894 -0.007292 5.77244 5.12291 13.93842 0.012313 0.006445 -0.003933 4.73506 9.53759 16.25112 -0.000893 -0.003894 -0.007292 2.16720 0.17261 13.93842 0.012313 0.006445 -0.003933 1.48591 6.04965 16.55841 0.005983 -0.003205 0.000315 5.02536 3.83279 13.25577 0.003593 -0.003531 -0.001617 5.09114 1.09935 16.55841 0.005983 -0.003205 0.000315 1.42012 8.78309 13.25577 0.003593 -0.003531 -0.001617 1.44134 7.87914 15.52556 0.009072 -0.001433 -0.001145 6.12945 1.98487 13.81518 0.003439 -0.002861 0.008000 5.04658 2.92884 15.52556 0.009072 -0.001433 -0.001145 2.52421 6.93516 13.81518 0.003439 -0.002861 0.008000 0.19190 7.03131 15.18931 0.000525 -0.006785 -0.003096 0.35841 2.34890 14.43864 -0.005710 -0.006077 0.008192 3.79714 2.08102 15.18931 0.000525 -0.006785 -0.003096 3.96364 7.29920 14.43864 -0.005710 -0.006077 0.008192 1.10634 1.18607 19.85975 -0.005712 -0.005852 0.011182 1.19549 6.94658 21.64198 -0.000528 0.017688 0.008466 4.71157 6.13637 19.85975 -0.005712 -0.005852 0.011182 4.80073 1.99629 21.64198 -0.000528 0.017688 0.008466 2.08042 0.06379 20.46436 0.008415 -0.008584 -0.003824 2.07644 8.19746 21.55775 -0.013021 -0.005384 0.004353 5.68565 5.01409 20.46436 0.008415 -0.008584 -0.003824 5.68168 3.24717 21.55775 -0.013021 -0.005384 0.004353 0.94481 4.96386 20.53813 -0.007053 -0.001920 -0.000039 0.98097 3.22206 21.55561 0.022534 -0.006566 0.012688 4.55004 0.01356 20.53813 -0.007053 -0.001920 -0.000039 4.58621 8.17235 21.55561 0.022534 -0.006566 0.012688 1.92082 6.10232 19.94105 0.006422 0.013842 -0.031686 1.83682 1.97225 21.70012 -0.001487 0.020496 0.007022 5.52606 1.15203 19.94105 0.006422 0.013842 -0.031686 5.44205 6.92254 21.70012 -0.001487 0.020496 0.007022 2.74154 5.84395 23.32954 -0.017649 0.023552 -0.001289 2.47891 3.18654 18.88814 -0.006824 -0.002185 -0.004385 6.34678 0.89365 23.32954 -0.017649 0.023552 -0.001289 6.08415 8.13684 18.88814 -0.006824 -0.002185 -0.004385 -0.24806 9.47029 23.88685 -0.015680 0.018863 -0.017491 0.48094 7.99683 18.90211 0.003485 0.000377 -0.002284 3.35717 4.52000 23.88685 -0.015680 0.018863 -0.017491 4.08617 3.04653 18.90211 0.003485 0.000377 -0.002284 ----------------------------------------------------------------------------------- total drift: -0.004943 -0.000076 -0.004263 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7994813308 eV energy without entropy= -504.7994813308 energy(sigma->0) = -504.79948133 d Force = 0.2911211E-03[-0.275E-04, 0.610E-03] d Energy = 0.2846884E-03 0.643E-05 d Force = 0.1421572E+02[ 0.142E+02, 0.142E+02] d Ewald = 0.1421572E+02 0.379E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1781179E-03 (-0.1389064E-01) number of electron 320.0000013 magnetization augmentation part 24.2932540 magnetization free energy = -0.499472186693E+03 energy without entropy= -0.499472186693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2748068E-03 (-0.3017428E-03) number of electron 320.0000013 magnetization augmentation part 24.2935151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0302 1.0302 free energy = -0.499472461500E+03 energy without entropy= -0.499472461500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1618161E-04 (-0.7391684E-05) number of electron 320.0000013 magnetization augmentation part 24.2935107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 1.0422 1.7208 free energy = -0.499472445319E+03 energy without entropy= -0.499472445319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1528620E-05 (-0.3695193E-05) number of electron 320.0000013 magnetization augmentation part 24.2935107 magnetization free energy = -0.499472443790E+03 energy without entropy= -0.499472443790E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6486 2 -41.6486 3 -44.6132 4 -44.6132 5-100.0749 6 -96.0673 7-100.0749 8 -96.0673 9 -79.8333 10 -75.7327 11 -79.8333 12 -75.7327 13 -80.1837 14 -75.3443 15 -80.1837 16 -75.3443 17 -79.4159 18 -76.1970 19 -79.4159 20 -76.1970 21 -79.7528 22 -75.9667 23 -79.7528 24 -75.9667 25 -78.5498 26 -77.1204 27 -78.5498 28 -77.1204 29 -78.4346 30 -76.6813 31 -78.4346 32 -76.6813 33 -77.5592 34 -77.3051 35 -77.5592 36 -77.3051 37 -80.7620 38 -80.7236 39 -80.7620 40 -80.7236 41 -80.7172 42 -80.5651 43 -80.7172 44 -80.5651 45 -81.6323 46 -79.8964 47 -81.6323 48 -79.8964 49 -42.4894 50 -39.3737 51 -42.4894 52 -39.3737 53 -42.3208 54 -40.6064 55 -42.3208 56 -40.6064 57 -42.2914 58 -39.8738 59 -42.2914 60 -39.8738 61 -41.9102 62 -39.8044 63 -41.9102 64 -39.8044 65 -41.4023 66 -39.7267 67 -41.4023 68 -39.7267 69 -40.0188 70 -41.0314 71 -40.0188 72 -41.0314 73 -43.7559 74 -44.1714 75 -43.7559 76 -44.1714 77 -44.1275 78 -44.1048 79 -44.1275 80 -44.1048 81 -44.0570 82 -44.0777 83 -44.0570 84 -44.0777 85 -43.4703 86 -44.0404 87 -43.4703 88 -44.0404 89 -45.4739 90 -43.2841 91 -45.4739 92 -43.2841 93 -45.4554 94 -43.2391 95 -45.4554 96 -43.2391 E-fermi : -1.7035 XC(G=0): -4.2303 alpha+bet : -3.1374 Fermi energy: -1.7034745880 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5267 2.00000 2 -28.5086 2.00000 3 -26.3337 2.00000 4 -26.3238 2.00000 5 -25.7206 2.00000 6 -25.6234 2.00000 7 -25.5281 2.00000 8 -25.4434 2.00000 9 -25.4161 2.00000 10 -25.1858 2.00000 11 -25.0675 2.00000 12 -25.0174 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79071.19727 79508.48706-86015.70512 -392.59273 370.98632 332.75361 Hartree 83860.08760 84204.43608-78247.86591 -208.06638 179.78435 192.47045 E(xc) -1470.87282 -1470.14187 -1473.78407 -0.87202 1.01249 0.91106 Local ************************159899.55984 567.17845 -512.50720 -497.08401 n-local -843.11829 -835.15396 -857.27505 -2.89351 0.52478 1.13042 augment 207.53777 208.52541 219.90741 2.14150 -2.48262 -1.72765 Kinetic 6074.89050 6075.18838 6265.20120 35.37584 -36.77575 -29.47461 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74608 -6.52344 -5.84734 0.09745 -0.11906 -0.00165 ------------------------------------------------------------------------------------- Total 3.68941 1.13204 -3.07040 0.36859 0.42331 -1.02238 in kB 3.18471 0.97718 -2.65038 0.31817 0.36540 -0.88252 external pressure = 0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.045397 0.018918 -0.006782 6.35734 7.36750 12.29394 -0.030164 0.027914 -0.003079 4.48234 7.41379 18.79202 0.045397 0.018918 -0.006782 2.75211 2.41721 12.29394 -0.030164 0.027914 -0.003079 3.31150 8.73665 20.48731 0.009084 0.035651 -0.009077 3.95041 0.31976 11.81337 0.007301 -0.025404 -0.009461 6.91673 3.78635 20.48731 0.009084 0.035651 -0.009077 0.34517 5.27006 11.81337 0.007301 -0.025404 -0.009461 3.11595 9.35855 18.14966 0.005098 -0.019786 0.042680 3.59284 1.00194 14.11929 -0.002966 -0.009235 0.025770 6.72118 4.40825 18.14966 0.005098 -0.019786 0.042680 -0.01239 5.95223 14.11929 -0.002966 -0.009235 0.025770 2.07747 7.28567 18.93625 -0.058406 0.004340 -0.002358 5.14761 2.26912 12.71643 0.022570 0.010908 0.010533 5.68271 2.33538 18.93625 -0.058406 0.004340 -0.002358 1.54238 7.21941 12.71643 0.022570 0.010908 0.010533 1.12491 0.60403 16.59272 -0.002967 0.005149 0.002686 5.46443 8.76569 14.19227 0.004568 -0.011263 -0.013739 4.73014 5.55432 16.59272 -0.002967 0.005149 0.002686 1.85919 3.81539 14.19227 0.004568 -0.011263 -0.013739 1.84943 5.13271 16.62158 -0.001614 -0.008293 0.003451 4.92431 4.59236 13.90100 -0.004798 -0.009595 -0.007482 5.45466 0.18242 16.62158 -0.001614 -0.008293 0.003451 1.31907 9.54265 13.90100 -0.004798 -0.009595 -0.007482 0.54379 7.71457 15.89696 0.010868 0.019416 0.015701 6.73562 1.87365 14.65530 0.007721 0.013961 -0.013707 4.14902 2.76428 15.89696 0.010868 0.019416 0.015701 3.13038 6.82395 14.65530 0.007721 0.013961 -0.013707 1.25868 0.59310 20.65893 -0.000268 0.004167 -0.003385 1.23342 7.87787 21.99013 0.011683 -0.007040 -0.011208 4.86392 5.54340 20.65893 -0.000268 0.004167 -0.003385 4.83866 2.92758 21.99013 0.011683 -0.007040 -0.011208 1.75448 5.50769 20.75303 -0.013247 -0.004308 -0.002752 1.82873 2.92333 21.98130 -0.021124 -0.010753 -0.011469 5.35972 0.55739 20.75303 -0.013247 -0.004308 -0.002752 5.43396 7.87362 21.98130 -0.021124 -0.010753 -0.011469 3.39296 5.14711 23.14334 0.009213 -0.026135 0.009208 3.30072 3.38785 19.39396 -0.005111 -0.002848 -0.005172 6.99820 0.19681 23.14334 0.009213 -0.026135 0.009208 6.90596 8.33814 19.39396 -0.005111 -0.002848 -0.005172 0.93534 1.35642 17.18071 0.000439 -0.001110 -0.003870 5.80107 8.22316 13.36138 0.000900 0.003211 0.006139 4.54057 6.30671 17.18071 0.000439 -0.001110 -0.003870 2.19583 3.27287 13.36138 0.000900 0.003211 0.006139 1.85424 0.10519 17.00933 0.002735 -0.001003 0.000474 4.78376 9.40807 13.87035 0.006648 -0.006164 -0.004662 5.45948 5.05548 17.00933 0.002735 -0.001003 0.000474 1.17852 4.45778 13.87035 0.006648 -0.006164 -0.004662 1.13007 4.58705 16.25049 0.003006 -0.000371 -0.005644 5.77272 5.12322 13.93842 0.011427 0.006624 -0.003426 4.73531 9.53735 16.25049 0.003006 -0.000371 -0.005644 2.16749 0.17293 13.93842 0.011427 0.006624 -0.003426 1.48651 6.04913 16.55879 0.004605 -0.000588 0.000087 5.02589 3.83313 13.25547 0.001594 0.002789 0.004448 5.09175 1.09883 16.55879 0.004605 -0.000588 0.000087 1.42065 8.78342 13.25547 0.001594 0.002789 0.004448 1.44227 7.87876 15.52607 0.001656 -0.002812 0.001526 6.12988 1.98486 13.81591 0.004224 -0.003256 0.008427 5.04750 2.92846 15.52607 0.001656 -0.002812 0.001526 2.52465 6.93515 13.81591 0.004224 -0.003256 0.008427 0.19253 7.03154 15.18943 -0.002547 -0.011849 -0.007831 0.35893 2.34866 14.43932 -0.010103 -0.008140 0.009000 3.79776 2.08124 15.18943 -0.002547 -0.011849 -0.007831 3.96417 7.29895 14.43932 -0.010103 -0.008140 0.009000 1.10592 1.18621 19.85988 -0.006917 -0.001467 0.004205 1.19457 6.94660 21.64166 -0.000730 0.012391 0.007187 4.71116 6.13650 19.85988 -0.006917 -0.001467 0.004205 4.79980 1.99631 21.64166 -0.000730 0.012391 0.007187 2.07996 0.06392 20.46453 0.002155 -0.004838 -0.002665 2.07598 8.19710 21.55720 -0.019088 -0.006910 0.007841 5.68520 5.01421 20.46453 0.002155 -0.004838 -0.002665 5.68121 3.24680 21.55720 -0.019088 -0.006910 0.007841 0.94425 4.96375 20.53797 -0.002909 0.000306 0.002179 0.98065 3.22207 21.55543 0.017500 -0.004754 0.010535 4.54948 0.01346 20.53797 -0.002909 0.000306 0.002179 4.58589 8.17236 21.55543 0.017500 -0.004754 0.010535 1.92030 6.10241 19.94058 0.005203 0.006430 -0.019814 1.83647 1.97233 21.69986 -0.001680 0.019377 0.006922 5.52554 1.15211 19.94058 0.005203 0.006430 -0.019814 5.44170 6.92263 21.69986 -0.001680 0.019377 0.006922 2.74112 5.84535 23.32810 -0.015299 0.020896 -0.001742 2.47855 3.18661 18.88825 -0.006021 -0.001887 -0.004310 6.34635 0.89506 23.32810 -0.015299 0.020896 -0.001742 6.08378 8.13690 18.88825 -0.006021 -0.001887 -0.004310 -0.25100 9.47116 23.88701 -0.014801 0.018230 -0.017189 0.48051 7.99698 18.90181 0.005869 -0.000341 -0.003205 3.35423 4.52087 23.88701 -0.014801 0.018230 -0.017189 4.08575 3.04668 18.90181 0.005869 -0.000341 -0.003205 ----------------------------------------------------------------------------------- total drift: -0.003281 -0.000261 -0.009165 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8000009568 eV energy without entropy= -504.8000009567 energy(sigma->0) = -504.80000096 d Force = 0.4969120E-03[ 0.418E-03, 0.575E-03] d Energy = 0.5196259E-03-0.227E-04 d Force =-0.6630744E+01[-0.663E+01,-0.663E+01] d Ewald =-0.6630744E+01-0.205E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000520 1 .order -0.000497 -0.000575 -0.000418 (g-gl).g = 0.299E-02 g.g = 0.328E-02 gl.gl = 0.342E-02 g(Force) = 0.328E-02 g(Stress)= 0.000E+00 ortho = 0.906E-04 gamma = 0.87310 trial = 0.17120 opt step = 0.62737 (harmonic = 0.62737) maximal distance =0.00513882 next E = -504.800536 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2194039E-02 (-0.9855798E-01) number of electron 320.0000013 magnetization augmentation part 24.2911750 magnetization free energy = -0.499470251280E+03 energy without entropy= -0.499470251280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2012236E-02 (-0.2199530E-02) number of electron 320.0000013 magnetization augmentation part 24.2918520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 1.0071 free energy = -0.499472263516E+03 energy without entropy= -0.499472263516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1113100E-03 (-0.5647286E-04) number of electron 320.0000013 magnetization augmentation part 24.2918068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 1.0316 1.6780 free energy = -0.499472152206E+03 energy without entropy= -0.499472152206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8853247E-05 (-0.2781181E-04) number of electron 320.0000013 magnetization augmentation part 24.2914754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 2.0510 1.1166 1.1166 free energy = -0.499472143353E+03 energy without entropy= -0.499472143353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1440974E-05 (-0.7096967E-05) number of electron 320.0000013 magnetization augmentation part 24.2914754 magnetization free energy = -0.499472144794E+03 energy without entropy= -0.499472144794E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6490 2 -41.6490 3 -44.6101 4 -44.6101 5-100.0768 6 -96.0715 7-100.0768 8 -96.0715 9 -79.8388 10 -75.7254 11 -79.8388 12 -75.7254 13 -80.1806 14 -75.3521 15 -80.1806 16 -75.3521 17 -79.4203 18 -76.1946 19 -79.4203 20 -76.1946 21 -79.7536 22 -75.9827 23 -79.7536 24 -75.9827 25 -78.5517 26 -77.1204 27 -78.5517 28 -77.1204 29 -78.4375 30 -76.6813 31 -78.4375 32 -76.6813 33 -77.5591 34 -77.3104 35 -77.5591 36 -77.3104 37 -80.7620 38 -80.7191 39 -80.7620 40 -80.7191 41 -80.7107 42 -80.5628 43 -80.7107 44 -80.5628 45 -81.6280 46 -79.8955 47 -81.6280 48 -79.8955 49 -42.4942 50 -39.3700 51 -42.4942 52 -39.3700 53 -42.3223 54 -40.6095 55 -42.3223 56 -40.6095 57 -42.2883 58 -39.8721 59 -42.2883 60 -39.8721 61 -41.9174 62 -39.8038 63 -41.9174 64 -39.8038 65 -41.3989 66 -39.7344 67 -41.3989 68 -39.7344 69 -40.0220 70 -41.0301 71 -40.0220 72 -41.0301 73 -43.7636 74 -44.1718 75 -43.7636 76 -44.1718 77 -44.1204 78 -44.0933 79 -44.1204 80 -44.0933 81 -44.0492 82 -44.0791 83 -44.0492 84 -44.0791 85 -43.4546 86 -44.0394 87 -43.4546 88 -44.0394 89 -45.4667 90 -43.2841 91 -45.4667 92 -43.2841 93 -45.4529 94 -43.2404 95 -45.4529 96 -43.2404 E-fermi : -1.7040 XC(G=0): -4.2287 alpha+bet : -3.1374 Fermi energy: -1.7040443985 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5268 2.00000 2 -28.5088 2.00000 3 -26.3291 2.00000 4 -26.3191 2.00000 5 -25.7167 2.00000 6 -25.6185 2.00000 7 -25.5258 2.00000 8 -25.4411 2.00000 9 -25.4120 2.00000 10 -25.1805 2.00000 11 -25.0637 2.00000 12 -25.0137 2.00000 13 -24.6202 2.00000 14 -24.6139 2.00000 15 -24.4908 2.00000 16 -24.4688 2.00000 17 -24.3828 2.00000 18 -24.3687 2.00000 19 -24.3278 2.00000 20 -24.3100 2.00000 21 -24.1435 2.00000 22 -24.0406 2.00000 23 -23.3178 2.00000 24 -23.2923 2.00000 25 -23.1637 2.00000 26 -23.1609 2.00000 27 -22.1868 2.00000 28 -22.1868 2.00000 29 -21.8506 2.00000 30 -21.8428 2.00000 31 -21.6592 2.00000 32 -21.5777 2.00000 33 -21.3414 2.00000 34 -21.2273 2.00000 35 -20.4204 2.00000 36 -20.3569 2.00000 37 -20.3361 2.00000 38 -20.3025 2.00000 39 -20.1426 2.00000 40 -20.0704 2.00000 41 -14.8320 2.00000 42 -14.4423 2.00000 43 -14.1828 2.00000 44 -14.1593 2.00000 45 -13.8544 2.00000 46 -13.7293 2.00000 47 -13.4696 2.00000 48 -13.1331 2.00000 49 -12.9471 2.00000 50 -12.8327 2.00000 51 -12.8266 2.00000 52 -12.8158 2.00000 53 -12.5957 2.00000 54 -12.5630 2.00000 55 -12.0473 2.00000 56 -11.8455 2.00000 57 -11.7803 2.00000 58 -11.6471 2.00000 59 -11.5924 2.00000 60 -11.3210 2.00000 61 -11.2921 2.00000 62 -11.2183 2.00000 63 -11.0417 2.00000 64 -10.8656 2.00000 65 -10.8231 2.00000 66 -10.7313 2.00000 67 -10.7024 2.00000 68 -10.7023 2.00000 69 -10.5855 2.00000 70 -10.4824 2.00000 71 -10.3930 2.00000 72 -10.2430 2.00000 73 -10.1687 2.00000 74 -10.0731 2.00000 75 -10.0290 2.00000 76 -10.0195 2.00000 77 -10.0016 2.00000 78 -9.7623 2.00000 79 -9.7586 2.00000 80 -9.7459 2.00000 81 -9.7453 2.00000 82 -9.6334 2.00000 83 -9.6134 2.00000 84 -9.5162 2.00000 85 -9.1820 2.00000 86 -8.8849 2.00000 87 -8.7562 2.00000 88 -8.6861 2.00000 89 -8.5022 2.00000 90 -8.4874 2.00000 91 -8.4798 2.00000 92 -8.3515 2.00000 93 -8.3508 2.00000 94 -8.3050 2.00000 95 -8.2184 2.00000 96 -8.1890 2.00000 97 -8.1046 2.00000 98 -8.0882 2.00000 99 -7.9715 2.00000 100 -7.9619 2.00000 101 -7.9026 2.00000 102 -7.9013 2.00000 103 -7.8950 2.00000 104 -7.8783 2.00000 105 -7.8281 2.00000 106 -7.8174 2.00000 107 -7.7484 2.00000 108 -7.7360 2.00000 109 -7.7195 2.00000 110 -7.5200 2.00000 111 -7.5173 2.00000 112 -7.4901 2.00000 113 -7.4551 2.00000 114 -7.3240 2.00000 115 -7.1767 2.00000 116 -6.9560 2.00000 117 -6.8216 2.00000 118 -6.8122 2.00000 119 -6.8016 2.00000 120 -6.7548 2.00000 121 -6.7127 2.00000 122 -6.6768 2.00000 123 -6.5192 2.00000 124 -6.5132 2.00000 125 -6.3452 2.00000 126 -6.3437 2.00000 127 -6.2374 2.00000 128 -6.2352 2.00000 129 -6.1846 2.00000 130 -6.0895 2.00000 131 -6.0365 2.00000 132 -5.9760 2.00000 133 -5.3840 2.00000 134 -5.3361 2.00000 135 -5.3224 2.00000 136 -5.2221 2.00000 137 -5.0620 2.00000 138 -4.9995 2.00000 139 -4.8772 2.00000 140 -4.7846 2.00000 141 -4.5251 2.00000 142 -4.5116 2.00000 143 -4.4603 2.00000 144 -4.3091 2.00000 145 -4.3005 2.00000 146 -4.1874 2.00000 147 -3.9627 2.00000 148 -3.9397 2.00000 149 -3.8468 2.00000 150 -3.8414 2.00000 151 -3.7433 2.00000 152 -3.7187 2.00000 153 -3.5943 2.00000 154 -3.4543 2.00000 155 -2.4935 2.00000 156 -2.4325 2.00000 157 -2.2865 2.00000 158 -2.1828 2.00000 159 -1.9894 2.00000 160 -1.9680 2.00000 161 -1.4733 0.00000 162 -0.2453 0.00000 163 0.0201 0.00000 164 0.4049 0.00000 165 1.0390 0.00000 166 1.2621 0.00000 167 1.5697 0.00000 168 1.8520 0.00000 169 1.9740 0.00000 170 1.9975 0.00000 171 2.0119 0.00000 172 2.2802 0.00000 173 2.4767 0.00000 174 2.4951 0.00000 175 2.6951 0.00000 176 2.7705 0.00000 177 2.8785 0.00000 178 2.9483 0.00000 179 2.9774 0.00000 180 3.0083 0.00000 181 3.0420 0.00000 182 3.1852 0.00000 183 3.2416 0.00000 184 3.3008 0.00000 185 3.4495 0.00000 186 3.4784 0.00000 187 3.5460 0.00000 188 3.7405 0.00000 189 3.7426 0.00000 190 3.8051 0.00000 191 3.8242 0.00000 192 3.9522 0.00000 193 4.1329 0.00000 194 4.1383 0.00000 195 4.1517 0.00000 196 4.2266 0.00000 197 4.2713 0.00000 198 4.4766 0.00000 199 4.5018 0.00000 200 4.6010 0.00000 201 4.7503 0.00000 202 5.0027 0.00000 203 5.0039 0.00000 204 5.0537 0.00000 205 5.1681 0.00000 206 5.2445 0.00000 207 5.2588 0.00000 208 5.3189 0.00000 209 5.3239 0.00000 210 5.3713 0.00000 211 5.4730 0.00000 212 5.5086 0.00000 213 5.5425 0.00000 214 5.5727 0.00000 215 5.6340 0.00000 216 5.6555 0.00000 217 5.7594 0.00000 218 5.7953 0.00000 219 5.7991 0.00000 220 5.8656 0.00000 221 5.8800 0.00000 222 5.9598 0.00000 223 5.9878 0.00000 224 6.0628 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5202 2.00000 2 -28.5112 2.00000 3 -26.3261 2.00000 4 -26.3211 2.00000 5 -25.6979 2.00000 6 -25.6512 2.00000 7 -25.5008 2.00000 8 -25.4604 2.00000 9 -25.3652 2.00000 10 -25.2505 2.00000 11 -25.0554 2.00000 12 -25.0314 2.00000 13 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-1.73166 Kinetic 6074.66165 6074.98048 6265.21497 35.31859 -36.81493 -29.48313 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74828 -6.52697 -5.84841 0.09881 -0.11855 -0.00153 ------------------------------------------------------------------------------------- Total 3.51802 1.08078 -3.13793 0.34976 0.45335 -0.94049 in kB 3.03676 0.93293 -2.70867 0.30192 0.39133 -0.81184 external pressure = 0.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion 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----------------------------------------------------------------------------------- 7.01059 9.75650 15.14564 -0.004521 0.000167 0.005497 3.40536 4.80621 15.14564 -0.004521 0.000167 0.005497 6.93374 9.14319 21.22348 -0.007114 0.001724 0.013445 3.32850 4.19289 21.22348 -0.007114 0.001724 0.013445 3.23821 8.20303 19.00963 -0.022582 -0.043330 0.010293 3.85448 1.49375 12.64598 -0.063854 0.002866 0.013340 6.84344 3.25274 19.00963 -0.022582 -0.043330 0.010293 0.24925 6.44404 12.64598 -0.063854 0.002866 0.013340 0.87657 2.46358 18.79262 0.049145 0.015194 -0.013386 6.35909 7.36683 12.29375 0.015671 -0.003591 0.004950 4.48181 7.41387 18.79262 0.049145 0.015194 -0.013386 2.75386 2.41654 12.29375 0.015671 -0.003591 0.004950 3.30985 8.73631 20.48771 0.006866 0.030038 -0.021704 3.95329 0.31826 11.81558 0.015667 -0.022833 -0.008451 6.91509 3.78601 20.48771 0.006866 0.030038 -0.021704 0.34805 5.26856 11.81558 0.015667 -0.022833 -0.008451 3.11621 9.35911 18.15044 0.005328 -0.012773 0.030322 3.59405 1.00227 14.12121 0.006200 -0.006124 0.003273 6.72145 4.40881 18.15044 0.005328 -0.012773 0.030322 -0.01119 5.95257 14.12121 0.006200 -0.006124 0.003273 2.07629 7.28579 18.93491 -0.039342 0.011596 -0.002877 5.14951 2.26863 12.71798 0.048725 0.023041 0.007305 5.68152 2.33549 18.93491 -0.039342 0.011596 -0.002877 1.54428 7.21893 12.71798 0.048725 0.023041 0.007305 1.12630 0.60411 16.59285 -0.001560 0.000247 -0.001376 5.46594 8.76435 14.19212 0.008155 -0.013606 -0.010708 4.73153 5.55441 16.59285 -0.001560 0.000247 -0.001376 1.86070 3.81406 14.19212 0.008155 -0.013606 -0.010708 1.85030 5.13126 16.62162 -0.009271 -0.026893 -0.000930 4.92439 4.59412 13.89968 0.006456 -0.024337 -0.026915 5.45553 0.18097 16.62162 -0.009271 -0.026893 -0.000930 1.31916 9.54442 13.89968 0.006456 -0.024337 -0.026915 0.54476 7.71522 15.89667 0.039299 0.040433 0.024041 6.73638 1.87342 14.65740 0.021887 0.023325 -0.014180 4.14999 2.76492 15.89667 0.039299 0.040433 0.024041 3.13114 6.82371 14.65740 0.021887 0.023325 -0.014180 1.25703 0.59402 20.65892 0.022316 -0.025743 0.013500 1.23172 7.87739 21.98955 0.029425 0.012353 -0.016843 4.86227 5.54431 20.65892 0.022316 -0.025743 0.013500 4.83695 2.92710 21.98955 0.029425 0.012353 -0.016843 1.75331 5.50738 20.75303 -0.020887 0.014491 -0.044913 1.82763 2.92348 21.98049 -0.008155 -0.012051 -0.002753 5.35855 0.55709 20.75303 -0.020887 0.014491 -0.044913 5.43286 7.87378 21.98049 -0.008155 -0.012051 -0.002753 3.39022 5.14811 23.14299 0.001993 -0.017776 0.009496 3.30008 3.38803 19.39374 -0.013464 -0.000153 -0.002571 6.99546 0.19782 23.14299 0.001993 -0.017776 0.009496 6.90531 8.33832 19.39374 -0.013464 -0.000153 -0.002571 0.93604 1.35652 17.18034 -0.000033 0.003265 -0.000329 5.80315 8.22152 13.36146 0.002883 0.000731 0.004343 4.54127 6.30681 17.18034 -0.000033 0.003265 -0.000329 2.19791 3.27122 13.36146 0.002883 0.000731 0.004343 1.85567 0.10566 17.00989 0.001807 0.000099 0.000502 4.78580 9.40635 13.86894 0.003411 -0.003701 -0.005307 5.46091 5.05596 17.00989 0.001807 0.000099 0.000502 1.18056 4.45605 13.86894 0.003411 -0.003701 -0.005307 1.13073 4.58641 16.24881 0.014875 0.009378 -0.001157 5.77348 5.12406 13.93842 0.008100 0.007144 -0.002857 4.73597 9.53671 16.24881 0.014875 0.009378 -0.001157 2.16824 0.17377 13.93842 0.008100 0.007144 -0.002857 1.48813 6.04773 16.55979 0.001041 0.006307 -0.000860 5.02729 3.83402 13.25468 -0.003634 0.020824 0.019935 5.09337 1.09744 16.55979 0.001041 0.006307 -0.000860 1.42206 8.78431 13.25468 -0.003634 0.020824 0.019935 1.44473 7.87775 15.52745 -0.018354 -0.006141 0.008646 6.13104 1.98482 13.81786 0.006701 -0.004380 0.010382 5.04997 2.92746 15.52745 -0.018354 -0.006141 0.008646 2.52581 6.93512 13.81786 0.006701 -0.004380 0.010382 0.19420 7.03214 15.18974 -0.010560 -0.025065 -0.020560 0.36033 2.34801 14.44114 -0.023303 -0.014847 0.012278 3.79943 2.08184 15.18974 -0.010560 -0.025065 -0.020560 3.96557 7.29831 14.44114 -0.023303 -0.014847 0.012278 1.10482 1.18657 19.86025 -0.010554 0.009856 -0.013529 1.19211 6.94665 21.64080 -0.001932 -0.001380 0.003547 4.71005 6.13686 19.86025 -0.010554 0.009856 -0.013529 4.79734 1.99636 21.64080 -0.001932 -0.001380 0.003547 2.07874 0.06424 20.46499 -0.014987 0.005046 0.000474 2.07475 8.19612 21.55572 -0.035380 -0.010736 0.016549 5.68398 5.01454 20.46499 -0.014987 0.005046 0.000474 5.67998 3.24583 21.55572 -0.035380 -0.010736 0.016549 0.94275 4.96347 20.53754 0.007421 0.006242 0.007722 0.97979 3.22210 21.55495 0.003859 0.000085 0.004662 4.54798 0.01318 20.53754 0.007421 0.006242 0.007722 4.58502 8.17239 21.55495 0.003859 0.000085 0.004662 1.91892 6.10263 19.93932 0.001339 -0.013219 0.011049 1.83554 1.97255 21.69915 -0.002591 0.016331 0.006399 5.52415 1.15234 19.93932 0.001339 -0.013219 0.011049 5.44077 6.92285 21.69915 -0.002591 0.016331 0.006399 2.73999 5.84909 23.32426 -0.009500 0.014047 -0.003666 2.47758 3.18678 18.88853 -0.003830 -0.000826 -0.004189 6.34522 0.89879 23.32426 -0.009500 0.014047 -0.003666 6.08281 8.13708 18.88853 -0.003830 -0.000826 -0.004189 -0.25884 9.47349 23.88743 -0.015064 0.016852 -0.015761 0.47937 7.99737 18.90102 0.011903 -0.002177 -0.006126 3.34640 4.52319 23.88743 -0.015064 0.016852 -0.015761 4.08460 3.04708 18.90102 0.011903 -0.002177 -0.006126 ----------------------------------------------------------------------------------- total drift: 0.015543 -0.008063 0.006384 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8008665107 eV energy without entropy= -504.8008665107 energy(sigma->0) = -504.80086651 d Force = 0.8241210E-03[ 0.533E-03, 0.111E-02] d Energy = 0.8655540E-03-0.414E-04 d Force =-0.1765601E+02[-0.176E+02,-0.177E+02] d Ewald =-0.1765601E+02-0.358E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1040352E-01 (-0.3936815E+00) number of electron 320.0000014 magnetization augmentation part 24.2869634 magnetization free energy = -0.499461739838E+03 energy without entropy= -0.499461739838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8025109E-02 (-0.8750305E-02) number of electron 320.0000014 magnetization augmentation part 24.2886334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 1.0069 free energy = -0.499469764947E+03 energy without entropy= -0.499469764947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4212721E-03 (-0.2154304E-03) number of electron 320.0000014 magnetization augmentation part 24.2881971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 1.0417 1.6926 free energy = -0.499469343675E+03 energy without entropy= -0.499469343675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4296949E-04 (-0.1071504E-03) number of electron 320.0000014 magnetization augmentation part 24.2875599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 2.0813 1.1184 1.1184 free energy = -0.499469300705E+03 energy without entropy= -0.499469300705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7500632E-05 (-0.2722892E-04) number of electron 320.0000014 magnetization augmentation part 24.2876950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 2.3767 1.0873 1.0873 0.8556 free energy = -0.499469308206E+03 energy without entropy= -0.499469308206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5350528E-05 (-0.3641128E-05) number of electron 320.0000014 magnetization augmentation part 24.2876950 magnetization free energy = -0.499469313556E+03 energy without entropy= -0.499469313556E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6502 2 -41.6502 3 -44.6034 4 -44.6034 5-100.0806 6 -96.0805 7-100.0806 8 -96.0805 9 -79.8502 10 -75.7200 11 -79.8502 12 -75.7200 13 -80.1751 14 -75.3675 15 -80.1751 16 -75.3675 17 -79.4287 18 -76.1864 19 -79.4287 20 -76.1864 21 -79.7537 22 -76.0100 23 -79.7537 24 -76.0100 25 -78.5559 26 -77.1199 27 -78.5559 28 -77.1199 29 -78.4425 30 -76.6830 31 -78.4425 32 -76.6830 33 -77.5600 34 -77.3196 35 -77.5600 36 -77.3196 37 -80.7608 38 -80.7097 39 -80.7608 40 -80.7097 41 -80.6991 42 -80.5581 43 -80.6991 44 -80.5581 45 -81.6193 46 -79.8938 47 -81.6193 48 -79.8938 49 -42.5040 50 -39.3632 51 -42.5040 52 -39.3632 53 -42.3256 54 -40.6160 55 -42.3256 56 -40.6160 57 -42.2821 58 -39.8691 59 -42.2821 60 -39.8691 61 -41.9319 62 -39.8032 63 -41.9319 64 -39.8032 65 -41.3921 66 -39.7498 67 -41.3921 68 -39.7498 69 -40.0284 70 -41.0278 71 -40.0284 72 -41.0278 73 -43.7788 74 -44.1720 75 -43.7788 76 -44.1720 77 -44.1060 78 -44.0695 79 -44.1060 80 -44.0695 81 -44.0338 82 -44.0817 83 -44.0338 84 -44.0817 85 -43.4234 86 -44.0369 87 -43.4234 88 -44.0369 89 -45.4504 90 -43.2842 91 -45.4504 92 -43.2842 93 -45.4456 94 -43.2429 95 -45.4456 96 -43.2429 E-fermi : -1.7020 XC(G=0): 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----------------------------------------------------------------------------------- total drift: 0.003633 -0.001888 0.000966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8003585947 eV energy without entropy= -504.8003585947 energy(sigma->0) = -504.80035859 d Force =-0.4801400E-03[-0.203E-02, 0.107E-02] d Energy =-0.5079160E-03 0.278E-04 d Force =-0.3525914E+02[-0.352E+02,-0.353E+02] d Ewald =-0.3525912E+02-0.179E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1035968E-02 (-0.1689155E+00) number of electron 320.0000013 magnetization augmentation part 24.2908487 magnetization free energy = -0.499468272238E+03 energy without entropy= -0.499468272238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3444832E-02 (-0.3754079E-02) number of electron 320.0000013 magnetization augmentation part 24.2904186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 1.0089 free energy = -0.499471717070E+03 energy without entropy= -0.499471717070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1927018E-03 (-0.9406948E-04) number of electron 320.0000013 magnetization augmentation part 24.2899902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 1.0298 1.6738 free energy = -0.499471524368E+03 energy without entropy= -0.499471524368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1352488E-04 (-0.4975850E-04) number of electron 320.0000013 magnetization augmentation part 24.2903790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 1.9527 1.0996 1.0996 free energy = -0.499471510843E+03 energy without entropy= -0.499471510843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2945017E-06 (-0.1223980E-04) number of electron 320.0000013 magnetization augmentation part 24.2903077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 2.3130 0.9037 1.0639 1.0639 free energy = -0.499471511138E+03 energy without entropy= -0.499471511138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2658788E-05 (-0.1612995E-05) number of electron 320.0000013 magnetization augmentation part 24.2903077 magnetization free energy = -0.499471513797E+03 energy without entropy= -0.499471513797E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6508 2 -41.6508 3 -44.6058 4 -44.6058 5-100.0776 6 -96.0765 7-100.0776 8 -96.0765 9 -79.8426 10 -75.7276 11 -79.8426 12 -75.7276 13 -80.1780 14 -75.3594 15 -80.1780 16 -75.3594 17 -79.4229 18 -76.1927 19 -79.4229 20 -76.1927 21 -79.7528 22 -75.9929 23 -79.7528 24 -75.9929 25 -78.5542 26 -77.1218 27 -78.5542 28 -77.1218 29 -78.4398 30 -76.6841 31 -78.4398 32 -76.6841 33 -77.5611 34 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0.204E-04 0.355E-03 0.199E+01 0.514E+02 -.248E+03 -.221E+01 -.569E+02 0.255E+03 0.209E+00 0.554E+01 -.637E+01 0.928E-04 0.386E-04 -.442E-04 -.332E+02 0.221E+02 -.575E+01 0.395E+02 -.248E+02 0.179E+01 -.632E+01 0.269E+01 0.392E+01 0.409E-04 0.204E-04 0.355E-03 ----------------------------------------------------------------------------------------------- 0.379E+01 0.242E+02 0.158E+03 0.213E-12 -.604E-13 -.344E-11 -.380E+01 -.242E+02 -.158E+03 0.970E-02 -.209E-02 0.835E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.01171 9.75585 15.14594 -0.006952 -0.001778 0.006536 3.40648 4.80555 15.14594 -0.006952 -0.001778 0.006536 6.93293 9.14331 21.22351 -0.006543 0.001967 0.014877 3.32769 4.19302 21.22351 -0.006543 0.001967 0.014877 3.23795 8.20295 19.00932 -0.043124 -0.046177 0.033461 3.85661 1.49337 12.64665 -0.120711 0.007548 0.028540 6.84318 3.25266 19.00932 -0.043124 -0.046177 0.033461 0.25138 6.44367 12.64665 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5.55447 16.59294 -0.000831 -0.003462 -0.004484 1.86174 3.81314 14.19202 0.010339 -0.015309 -0.008974 1.85090 5.13027 16.62165 -0.015138 -0.039342 -0.004350 4.92445 4.59533 13.89877 0.014562 -0.035690 -0.039208 5.45613 0.17997 16.62165 -0.015138 -0.039342 -0.004350 1.31921 9.54563 13.89877 0.014562 -0.035690 -0.039208 0.54542 7.71566 15.89648 0.059112 0.055177 0.030693 6.73690 1.87326 14.65885 0.031980 0.030874 -0.017919 4.15066 2.76536 15.89648 0.059112 0.055177 0.030693 3.13167 6.82356 14.65885 0.031980 0.030874 -0.017919 1.25589 0.59465 20.65891 0.038740 -0.046351 0.024118 1.23054 7.87706 21.98916 0.042265 0.025247 -0.021085 4.86113 5.54495 20.65891 0.038740 -0.046351 0.024118 4.83578 2.92676 21.98916 0.042265 0.025247 -0.021085 1.75250 5.50717 20.75303 -0.025492 0.026900 -0.073614 1.82687 2.92359 21.97994 0.000981 -0.012828 0.003133 5.35774 0.55688 20.75303 -0.025492 0.026900 -0.073614 5.43210 7.87389 21.97994 0.000981 -0.012828 0.003133 3.38834 5.14881 23.14275 -0.003017 -0.011328 0.009364 3.29963 3.38815 19.39359 -0.019260 0.001394 -0.001378 6.99357 0.19851 23.14275 -0.003017 -0.011328 0.009364 6.90487 8.33845 19.39359 -0.019260 0.001394 -0.001378 0.93652 1.35658 17.18009 -0.000030 0.006333 0.002626 5.80458 8.22038 13.36151 0.004053 -0.000532 0.004035 4.54176 6.30688 17.18009 -0.000030 0.006333 0.002626 2.19934 3.27008 13.36151 0.004053 -0.000532 0.004035 1.85666 0.10599 17.01029 0.001603 0.000703 0.000947 4.78720 9.40516 13.86797 0.001211 -0.001795 -0.005630 5.46189 5.05629 17.01029 0.001603 0.000703 0.000947 1.18197 4.45487 13.86797 0.001211 -0.001795 -0.005630 1.13119 4.58597 16.24764 0.023482 0.016055 0.002320 5.77400 5.12464 13.93842 0.006178 0.007375 -0.002077 4.73642 9.53627 16.24764 0.023482 0.016055 0.002320 2.16877 0.17435 13.93842 0.006178 0.007375 -0.002077 1.48925 6.04677 16.56049 -0.001081 0.010971 -0.001120 5.02826 3.83464 13.25413 -0.007004 0.033109 0.030979 5.09448 1.09647 16.56049 -0.001081 0.010971 -0.001120 1.42303 8.78493 13.25413 -0.007004 0.033109 0.030979 1.44643 7.87706 15.52840 -0.032126 -0.008668 0.014014 6.13184 1.98480 13.81920 0.008982 -0.005447 0.012484 5.05167 2.92676 15.52840 -0.032126 -0.008668 0.014014 2.52661 6.93510 13.81920 0.008982 -0.005447 0.012484 0.19535 7.03255 15.18995 -0.015704 -0.034242 -0.029046 0.36130 2.34756 14.44239 -0.032256 -0.019735 0.014931 3.80058 2.08225 15.18995 -0.015704 -0.034242 -0.029046 3.96653 7.29786 14.44239 -0.032256 -0.019735 0.014931 1.10405 1.18682 19.86050 -0.012585 0.017049 -0.024967 1.19041 6.94669 21.64021 -0.002513 -0.010551 0.001653 4.70929 6.13711 19.86050 -0.012585 0.017049 -0.024967 4.79564 1.99639 21.64021 -0.002513 -0.010551 0.001653 2.07790 0.06447 20.46531 -0.026432 0.011717 0.002991 2.07390 8.19545 21.55470 -0.046650 -0.013648 0.023239 5.68314 5.01476 20.46531 -0.026432 0.011717 0.002991 5.67913 3.24516 21.55470 -0.046650 -0.013648 0.023239 0.94172 4.96328 20.53724 0.015251 0.010498 0.012034 0.97919 3.22211 21.55462 -0.004838 0.003057 0.001300 4.54695 0.01299 20.53724 0.015251 0.010498 0.012034 4.58442 8.17241 21.55462 -0.004838 0.003057 0.001300 1.91796 6.10279 19.93845 -0.001062 -0.027070 0.032928 1.83490 1.97271 21.69867 -0.002928 0.014130 0.006570 5.52320 1.15249 19.93845 -0.001062 -0.027070 0.032928 5.44014 6.92300 21.69867 -0.002928 0.014130 0.006570 2.73921 5.85166 23.32161 -0.004399 0.008565 -0.004881 2.47691 3.18690 18.88873 -0.001722 -0.000182 -0.003621 6.34445 0.90137 23.32161 -0.004399 0.008565 -0.004881 6.08214 8.13720 18.88873 -0.001722 -0.000182 -0.003621 -0.26424 9.47509 23.88772 -0.015766 0.016675 -0.015288 0.47858 7.99764 18.90048 0.016332 -0.003573 -0.007776 3.34099 4.52480 23.88772 -0.015766 0.016675 -0.015288 4.08382 3.04735 18.90048 0.016332 -0.003573 -0.007776 ----------------------------------------------------------------------------------- total drift: -0.003132 0.000121 -0.001921 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8010374887 eV energy without entropy= -504.8010374887 energy(sigma->0) = -504.80103749 d Force = 0.6619795E-03[-0.415E-05, 0.133E-02] d Energy = 0.6788940E-03-0.169E-04 d Force = 0.2309362E+02[ 0.231E+02, 0.231E+02] d Ewald = 0.2309361E+02 0.452E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7013354E-04 (-0.8351388E-02) number of electron 320.0000013 magnetization augmentation part 24.2899986 magnetization free energy = -0.499471441004E+03 energy without entropy= -0.499471441004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1645188E-03 (-0.1780133E-03) number of electron 320.0000013 magnetization augmentation part 24.2901464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 0.8649 free energy = -0.499471605523E+03 energy without entropy= -0.499471605523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8336981E-05 (-0.3967013E-05) number of electron 320.0000013 magnetization augmentation part 24.2901464 magnetization free energy = -0.499471597186E+03 energy without entropy= -0.499471597186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6507 2 -41.6507 3 -44.6062 4 -44.6062 5-100.0779 6 -96.0764 7-100.0779 8 -96.0764 9 -79.8435 10 -75.7271 11 -79.8435 12 -75.7271 13 -80.1773 14 -75.3593 15 -80.1773 16 -75.3593 17 -79.4225 18 -76.1934 19 -79.4225 20 -76.1934 21 -79.7545 22 -75.9931 23 -79.7545 24 -75.9931 25 -78.5541 26 -77.1214 27 -78.5541 28 -77.1214 29 -78.4405 30 -76.6834 31 -78.4405 32 -76.6834 33 -77.5606 34 -77.3157 35 -77.5606 36 -77.3157 37 -80.7603 38 -80.7141 39 -80.7603 40 -80.7141 41 -80.7057 42 -80.5599 43 -80.7057 44 -80.5599 45 -81.6224 46 -79.8942 47 -81.6224 48 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-.574E+01 0.395E+02 -.248E+02 0.178E+01 -.632E+01 0.269E+01 0.392E+01 -.296E-04 0.115E-03 0.628E-03 ----------------------------------------------------------------------------------------------- 0.390E+01 0.242E+02 0.158E+03 0.568E-12 -.107E-12 -.452E-12 -.381E+01 -.242E+02 -.158E+03 -.863E-01 0.155E-01 -.480E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.01216 9.75557 15.14607 -0.007295 -0.002158 0.005974 3.40692 4.80528 15.14607 -0.007295 -0.002158 0.005974 6.93258 9.14336 21.22355 -0.006178 0.002047 0.013649 3.32735 4.19307 21.22355 -0.006178 0.002047 0.013649 3.23773 8.20281 19.00928 -0.042415 -0.039824 0.035129 3.85718 1.49323 12.64699 -0.115667 0.003959 0.025904 6.84296 3.25251 19.00928 -0.042415 -0.039824 0.035129 0.25195 6.44353 12.64699 -0.115667 0.003959 0.025904 0.87619 2.46369 18.79315 0.048115 0.010966 -0.018272 6.36090 7.36612 12.29358 0.042140 -0.022683 0.008133 4.48143 7.41398 18.79315 0.048115 0.010966 -0.018272 2.75566 2.41583 12.29358 0.042140 -0.022683 0.008133 3.30826 8.73605 20.48802 0.006258 0.022669 -0.032160 3.95613 0.31675 11.81770 0.017429 -0.014230 -0.006250 6.91350 3.78575 20.48802 0.006258 0.022669 -0.032160 0.35090 5.26705 11.81770 0.017429 -0.014230 -0.006250 3.11649 9.35963 18.15125 0.005267 -0.009428 0.019435 3.59525 1.00259 14.12302 0.010652 -0.002241 -0.020878 6.72173 4.40934 18.15125 0.005267 -0.009428 0.019435 -0.00999 5.95288 14.12302 0.010652 -0.002241 -0.020878 2.07508 7.28594 18.93361 -0.020477 0.015978 -0.001839 5.15152 2.26824 12.71949 0.056254 0.027747 0.002852 5.68031 2.33564 18.93361 -0.020477 0.015978 -0.001839 1.54628 7.21853 12.71949 0.056254 0.027747 0.002852 1.12765 0.60419 16.59297 -0.000831 -0.004271 -0.004866 5.46743 8.76302 14.19196 0.010660 -0.014749 -0.007894 4.73288 5.55448 16.59297 -0.000831 -0.004271 -0.004866 1.86220 3.81272 14.19196 0.010660 -0.014749 -0.007894 1.85111 5.12976 16.62165 -0.014067 -0.036482 -0.003779 4.92451 4.59574 13.89830 0.017249 -0.030877 -0.036086 5.45634 0.17946 16.62165 -0.014067 -0.036482 -0.003779 1.31927 9.54604 13.89830 0.017249 -0.030877 -0.036086 0.54585 7.71598 15.89647 0.056096 0.053280 0.030735 6.73720 1.87327 14.65940 0.030428 0.028294 -0.015075 4.15108 2.76568 15.89647 0.056096 0.053280 0.030735 3.13196 6.82357 14.65940 0.030428 0.028294 -0.015075 1.25553 0.59479 20.65897 0.037243 -0.046097 0.024681 1.23017 7.87699 21.98894 0.038730 0.024493 -0.018731 4.86076 5.54509 20.65897 0.037243 -0.046097 0.024681 4.83540 2.92669 21.98894 0.038730 0.024493 -0.018731 1.75211 5.50715 20.75284 -0.024652 0.028893 -0.075576 1.82656 2.92360 21.97972 0.003740 -0.009788 0.006251 5.35734 0.55686 20.75284 -0.024652 0.028893 -0.075576 5.43179 7.87390 21.97972 0.003740 -0.009788 0.006251 3.38756 5.14906 23.14267 -0.006350 -0.003818 0.006796 3.29940 3.38821 19.39353 -0.017337 0.001584 -0.000824 6.99279 0.19877 23.14267 -0.006350 -0.003818 0.006796 6.90464 8.33850 19.39353 -0.017337 0.001584 -0.000824 0.93672 1.35663 17.17999 -0.000018 0.006711 0.003006 5.80517 8.21991 13.36154 0.003928 -0.000542 0.003529 4.54196 6.30692 17.17999 -0.000018 0.006711 0.003006 2.19994 3.26962 13.36154 0.003928 -0.000542 0.003529 1.85706 0.10613 17.01045 0.001216 0.000810 0.001101 4.78778 9.40467 13.86756 0.001369 -0.002168 -0.005685 5.46230 5.05642 17.01045 0.001216 0.000810 0.001101 1.18254 4.45438 13.86756 0.001369 -0.002168 -0.005685 1.13143 4.58583 16.24717 0.021451 0.014805 0.001346 5.77423 5.12490 13.93841 0.003469 0.005544 -0.002064 4.73667 9.53613 16.24717 0.021451 0.014805 0.001346 2.16900 0.17460 13.93841 0.003469 0.005544 -0.002064 1.48970 6.04640 16.56077 -0.000496 0.008915 -0.000951 5.02864 3.83497 13.25398 -0.006807 0.030204 0.028869 5.09494 1.09611 16.56077 -0.000496 0.008915 -0.000951 1.42341 8.78527 13.25398 -0.006807 0.030204 0.028869 1.44705 7.87675 15.52883 -0.029281 -0.007597 0.012519 6.13219 1.98478 13.81979 0.008050 -0.004949 0.010527 5.05228 2.92645 15.52883 -0.029281 -0.007597 0.012519 2.52696 6.93507 13.81979 0.008050 -0.004949 0.010527 0.19578 7.03263 15.18997 -0.015290 -0.033098 -0.027677 0.36161 2.34733 14.44294 -0.029079 -0.017359 0.013510 3.80101 2.08234 15.18997 -0.015290 -0.033098 -0.027677 3.96685 7.29763 14.44294 -0.029079 -0.017359 0.013510 1.10371 1.18696 19.86054 -0.012067 0.016707 -0.024994 1.18971 6.94668 21.63997 -0.002141 -0.011603 0.001426 4.70894 6.13726 19.86054 -0.012067 0.016707 -0.024994 4.79494 1.99638 21.63997 -0.002141 -0.011603 0.001426 2.07749 0.06459 20.46545 -0.025192 0.010874 0.002255 2.07343 8.19514 21.55434 -0.042949 -0.011566 0.021941 5.68273 5.01488 20.46545 -0.025192 0.010874 0.002255 5.67867 3.24485 21.55434 -0.042949 -0.011566 0.021941 0.94133 4.96323 20.53715 0.014744 0.010269 0.011428 0.97893 3.22213 21.55449 -0.007985 0.004103 -0.000151 4.54657 0.01293 20.53715 0.014744 0.010269 0.011428 4.58417 8.17242 21.55449 -0.007985 0.004103 -0.000151 1.91757 6.10278 19.93818 -0.001787 -0.028835 0.034905 1.83463 1.97281 21.69848 -0.002864 0.010462 0.005676 5.52281 1.15249 19.93818 -0.001787 -0.028835 0.034905 5.43987 6.92310 21.69848 -0.002864 0.010462 0.005676 2.73888 5.85274 23.32051 -0.001127 0.004733 -0.005127 2.47663 3.18695 18.88880 -0.002492 -0.000248 -0.004347 6.34412 0.90245 23.32051 -0.001127 0.004733 -0.005127 6.08186 8.13725 18.88880 -0.002492 -0.000248 -0.004347 -0.26650 9.47579 23.88780 -0.014707 0.013308 -0.011552 0.47830 7.99775 18.90024 0.015063 -0.002749 -0.006799 3.33874 4.52550 23.88780 -0.014707 0.013308 -0.011552 4.08354 3.04745 18.90024 0.015063 -0.002749 -0.006799 ----------------------------------------------------------------------------------- total drift: -0.002409 -0.004232 -0.003626 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8014440415 eV energy without entropy= -504.8014440415 energy(sigma->0) = -504.80144404 d Force = 0.4014162E-03[ 0.383E-03, 0.420E-03] d Energy = 0.4065527E-03-0.514E-05 d Force =-0.5240420E+01[-0.524E+01,-0.524E+01] d Ewald =-0.5240420E+01-0.940E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000407 1 .order -0.000401 -0.000420 -0.000383 (g-gl).g = 0.809E-02 g.g = 0.801E-02 gl.gl = 0.328E-02 g(Force) = 0.801E-02 g(Stress)= 0.000E+00 ortho = 0.694E-05 gamma = 2.46429 trial = 0.05231 opt step = 0.20923 (harmonic = 0.59976) maximal distance =0.00430970 next E = -504.803444 (d E = -0.00241) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1293940E-02 (-0.7490012E-01) number of electron 320.0000013 magnetization augmentation part 24.2892675 magnetization free energy = -0.499470311584E+03 energy without entropy= -0.499470311584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1439497E-02 (-0.1576788E-02) number of electron 320.0000013 magnetization augmentation part 24.2897800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 0.8962 free energy = -0.499471751081E+03 energy without entropy= -0.499471751081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6184302E-04 (-0.3475282E-04) number of electron 320.0000013 magnetization augmentation part 24.2896740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 0.9655 1.9432 free energy = -0.499471689238E+03 energy without entropy= -0.499471689238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4811838E-05 (-0.3942110E-04) number of electron 320.0000013 magnetization augmentation part 24.2894705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 2.1891 0.9046 0.9046 free energy = -0.499471684426E+03 energy without entropy= -0.499471684426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6069888E-05 (-0.8244751E-05) number of electron 320.0000013 magnetization augmentation part 24.2894705 magnetization free energy = -0.499471678356E+03 energy without entropy= -0.499471678356E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6504 2 -41.6504 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-.133E+01 -.274E-03 -.134E-04 -.181E-03 0.389E+02 0.105E+02 -.380E+01 -.456E+02 -.121E+02 -.280E+00 0.667E+01 0.155E+01 0.403E+01 -.338E-04 0.279E-04 0.491E-04 0.250E+01 0.513E+02 -.248E+03 -.278E+01 -.568E+02 0.255E+03 0.261E+00 0.553E+01 -.639E+01 -.103E-03 -.310E-03 0.163E-03 -.331E+02 0.220E+02 -.569E+01 0.394E+02 -.247E+02 0.173E+01 -.631E+01 0.269E+01 0.392E+01 0.997E-04 -.146E-03 -.678E-04 0.250E+01 0.513E+02 -.248E+03 -.278E+01 -.568E+02 0.255E+03 0.261E+00 0.553E+01 -.639E+01 -.103E-03 -.310E-03 0.163E-03 -.331E+02 0.220E+02 -.569E+01 0.394E+02 -.247E+02 0.173E+01 -.631E+01 0.269E+01 0.392E+01 0.997E-04 -.146E-03 -.678E-04 ----------------------------------------------------------------------------------------------- 0.396E+01 0.243E+02 0.158E+03 -.476E-12 -.540E-12 -.686E-12 -.397E+01 -.243E+02 -.158E+03 0.854E-02 -.106E-01 -.329E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.01348 9.75475 15.14648 -0.007249 -0.003133 0.004344 3.40825 4.80446 15.14648 -0.007249 -0.003133 0.004344 6.93154 9.14353 21.22370 -0.005301 0.002246 0.010482 3.32631 4.19323 21.22370 -0.005301 0.002246 0.010482 3.23708 8.20236 19.00915 -0.040255 -0.017258 0.041267 3.85889 1.49283 12.64802 -0.094564 -0.007629 0.023943 6.84232 3.25207 19.00915 -0.040255 -0.017258 0.041267 0.25365 6.44312 12.64802 -0.094564 -0.007629 0.023943 0.87614 2.46385 18.79352 0.034210 0.006530 -0.017537 6.36269 7.36538 12.29348 0.048517 -0.029029 0.009164 4.48138 7.41414 18.79352 0.034210 0.006530 -0.017537 2.75746 2.41509 12.29348 0.048517 -0.029029 0.009164 3.30691 8.73596 20.48811 0.005639 0.011763 -0.035022 3.95872 0.31533 11.81950 0.014071 0.006018 0.007561 6.91215 3.78566 20.48811 0.005639 0.011763 -0.035022 0.35348 5.26562 11.81950 0.014071 0.006018 0.007561 3.11676 9.36004 18.15208 0.003991 -0.013694 0.013526 3.59635 1.00285 14.12450 0.009482 0.000959 -0.029302 6.72200 4.40975 18.15208 0.003991 -0.013694 0.013526 -0.00888 5.95314 14.12450 0.009482 0.000959 -0.029302 2.07389 7.28616 18.93245 -0.008568 0.012249 -0.000580 5.15360 2.26806 12.72083 0.036778 0.018429 -0.001163 5.67912 2.33587 18.93245 -0.008568 0.012249 -0.000580 1.54837 7.21835 12.72083 0.036778 0.018429 -0.001163 1.12882 0.60423 16.59304 -0.001219 -0.004613 -0.005508 5.46879 8.76177 14.19177 0.009354 -0.011137 -0.006228 4.73405 5.55453 16.59304 -0.001219 -0.004613 -0.005508 1.86356 3.81148 14.19177 0.009354 -0.011137 -0.006228 1.85173 5.12823 16.62166 -0.009116 -0.023697 -0.000664 4.92469 4.59697 13.89688 0.025342 -0.015279 -0.028006 5.45696 0.17794 16.62166 -0.009116 -0.023697 -0.000664 1.31945 9.54726 13.89688 0.025342 -0.015279 -0.028006 0.54712 7.71694 15.89646 0.043558 0.045650 0.030536 6.73809 1.87331 14.66104 0.021402 0.018055 -0.002765 4.15235 2.76664 15.89646 0.043558 0.045650 0.030536 3.13285 6.82361 14.66104 0.021402 0.018055 -0.002765 1.25442 0.59522 20.65915 0.033322 -0.046058 0.027303 1.22904 7.87677 21.98829 0.028355 0.022869 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1.99635 21.63926 -0.002051 -0.014903 0.000460 2.07626 0.06495 20.46586 -0.021360 0.007788 -0.000205 2.07204 8.19421 21.55326 -0.032288 -0.005575 0.017254 5.68150 5.01525 20.46586 -0.021360 0.007788 -0.000205 5.67727 3.24392 21.55326 -0.032288 -0.005575 0.017254 0.94018 4.96307 20.53687 0.013513 0.010088 0.009707 0.97816 3.22218 21.55410 -0.017631 0.007165 -0.004405 4.54542 0.01278 20.53687 0.013513 0.010088 0.009707 4.58340 8.17247 21.55410 -0.017631 0.007165 -0.004405 1.91639 6.10277 19.93736 -0.004776 -0.035215 0.041747 1.83382 1.97310 21.69794 -0.003117 -0.000504 0.002612 5.52162 1.15247 19.93736 -0.004776 -0.035215 0.041747 5.43906 6.92340 21.69794 -0.003117 -0.000504 0.002612 2.73789 5.85597 23.31722 0.008410 -0.005701 -0.007656 2.47579 3.18710 18.88902 -0.005121 -0.000284 -0.006742 6.34313 0.90568 23.31722 0.008410 -0.005701 -0.007656 6.08103 8.13739 18.88902 -0.005121 -0.000284 -0.006742 -0.27326 9.47789 23.88803 -0.015952 0.005527 -0.002114 0.47746 7.99805 18.89951 0.010727 -0.000190 -0.004051 3.33198 4.52759 23.88803 -0.015952 0.005527 -0.002114 4.08269 3.04776 18.89951 0.010727 -0.000190 -0.004051 ----------------------------------------------------------------------------------- total drift: 0.005114 -0.005673 0.004057 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8024937331 eV energy without entropy= -504.8024937331 energy(sigma->0) = -504.80249373 d Force = 0.1042122E-02[ 0.935E-03, 0.115E-02] d Energy = 0.1049692E-02-0.757E-05 d Force =-0.1571079E+02[-0.157E+02,-0.157E+02] d Ewald =-0.1571079E+02 0.616E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6176135E-02 (-0.3012873E+00) number of electron 320.0000014 magnetization augmentation part 24.2877637 magnetization free energy = -0.499465508292E+03 energy without entropy= -0.499465508292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5995652E-02 (-0.6474460E-02) number of electron 320.0000014 magnetization augmentation part 24.2891459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8711 0.8711 free energy = -0.499471503943E+03 energy without entropy= -0.499471503943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2796857E-03 (-0.1383305E-03) number of electron 320.0000014 magnetization augmentation part 24.2887024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 0.9633 1.9358 free energy = -0.499471224258E+03 energy without entropy= -0.499471224258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2730642E-04 (-0.1687251E-03) number of electron 320.0000014 magnetization augmentation part 24.2881110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.1237 0.9229 0.9229 free energy = -0.499471196951E+03 energy without entropy= -0.499471196951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2893863E-04 (-0.3701395E-04) number of electron 320.0000014 magnetization augmentation part 24.2880378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 2.4416 1.0103 1.0103 0.8424 free energy = -0.499471168013E+03 energy without entropy= -0.499471168012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7378178E-05 (-0.5905378E-05) number of electron 320.0000014 magnetization augmentation part 24.2880378 magnetization free energy = -0.499471175391E+03 energy without entropy= -0.499471175391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6502 2 -41.6502 3 -44.6059 4 -44.6059 5-100.0801 6 -96.0853 7-100.0801 8 -96.0853 9 -79.8517 10 -75.7421 11 -79.8517 12 -75.7421 13 -80.1693 14 -75.3667 15 -80.1693 16 -75.3667 17 -79.4173 18 -76.1982 19 -79.4173 20 -76.1982 21 -79.7656 22 -75.9922 23 -79.7656 24 -75.9922 25 -78.5541 26 -77.1226 27 -78.5541 28 -77.1226 29 -78.4457 30 -76.6797 31 -78.4457 32 -76.6797 33 -77.5568 34 -77.3178 35 -77.5568 36 -77.3178 37 -80.7591 38 -80.7133 39 -80.7591 40 -80.7133 41 -80.7041 42 -80.5621 43 -80.7041 44 -80.5621 45 -81.6208 46 -79.8900 47 -81.6208 48 -79.8900 49 -42.5026 50 -39.3728 51 -42.5026 52 -39.3728 53 -42.3212 54 -40.6189 55 -42.3212 56 -40.6189 57 -42.2950 58 -39.8643 59 -42.2950 60 -39.8643 61 -41.9309 62 -39.8155 63 -41.9309 64 -39.8155 65 -41.4067 66 -39.7466 67 -41.4067 68 -39.7466 69 -40.0088 70 -41.0451 71 -40.0088 72 -41.0451 73 -43.7660 74 -44.1750 75 -43.7660 76 -44.1750 77 -44.1161 78 -44.0879 79 -44.1161 80 -44.0879 81 -44.0414 82 -44.0872 83 -44.0414 84 -44.0872 85 -43.4378 86 -44.0484 87 -43.4378 88 -44.0484 89 -45.4411 90 -43.2839 91 -45.4411 92 -43.2839 93 -45.4570 94 -43.2355 95 -45.4570 96 -43.2355 E-fermi : -1.7007 XC(G=0): -4.2242 alpha+bet : -3.1374 Fermi energy: -1.7006594390 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288936 Edisp (eV): -5.33275 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 79164.87251 79598.45257-86117.19878 -393.45532 370.13876 336.00431 Hartree 83950.26397 84291.61703-78343.54381 -209.58885 178.79133 194.67245 E(xc) -1470.78160 -1470.06949 -1473.70688 -0.86597 1.01601 0.91853 Local ************************160096.30852 569.65224 -510.45775 -502.35120 n-local -842.97464 -835.03963 -857.40605 -2.82985 0.45416 1.08106 augment 207.47163 208.46621 219.89090 2.13621 -2.50137 -1.73017 Kinetic 6073.95512 6074.56205 6265.57739 35.20083 -36.98405 -29.43624 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.75271 -6.53990 -5.85410 0.10264 -0.11621 -0.00215 ------------------------------------------------------------------------------------- Total 3.27737 0.89239 -3.19416 0.35193 0.34087 -0.84341 in kB 2.82903 0.77032 -2.75721 0.30379 0.29424 -0.72803 external pressure = 0.28 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 ----------------------------------------------------------------------------------------------- 0.374E+01 0.101E+01 0.146E+03 -.308E+01 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0.326E+01 0.512E+02 -.248E+03 -.362E+01 -.567E+02 0.255E+03 0.339E+00 0.552E+01 -.641E+01 -.465E-03 0.722E-04 -.337E-03 -.331E+02 0.220E+02 -.561E+01 0.394E+02 -.247E+02 0.165E+01 -.631E+01 0.268E+01 0.393E+01 -.130E-03 -.604E-04 -.176E-03 0.326E+01 0.512E+02 -.248E+03 -.362E+01 -.567E+02 0.255E+03 0.339E+00 0.552E+01 -.641E+01 -.465E-03 0.722E-04 -.337E-03 -.331E+02 0.220E+02 -.561E+01 0.394E+02 -.247E+02 0.165E+01 -.631E+01 0.268E+01 0.393E+01 -.130E-03 -.604E-04 -.176E-03 ----------------------------------------------------------------------------------------------- 0.419E+01 0.246E+02 0.158E+03 0.355E-12 0.888E-13 0.426E-11 -.421E+01 -.246E+02 -.158E+03 0.164E-01 -.526E-02 -.815E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.01614 9.75311 15.14730 -0.007278 -0.005235 0.001568 3.41090 4.80281 15.14730 -0.007278 -0.005235 0.001568 6.92946 9.14386 21.22398 -0.003061 0.002561 0.004947 3.32422 4.19356 21.22398 -0.003061 0.002561 0.004947 3.23579 8.20147 19.00889 -0.035602 0.026602 0.054159 3.86230 1.49201 12.65009 -0.055211 -0.030921 0.018097 6.84102 3.25118 19.00889 -0.035602 0.026602 0.054159 0.25707 6.44231 12.65009 -0.055211 -0.030921 0.018097 0.87604 2.46417 18.79425 0.007292 -0.002603 -0.016161 6.36628 7.36391 12.29328 0.053501 -0.035489 0.005971 4.48128 7.41447 18.79425 0.007292 -0.002603 -0.016161 2.76105 2.41362 12.29328 0.053501 -0.035489 0.005971 3.30421 8.73578 20.48831 0.005582 -0.009708 -0.040236 3.96389 0.31247 11.82309 0.006061 0.045804 0.033641 6.90944 3.78548 20.48831 0.005582 -0.009708 -0.040236 0.35865 5.26277 11.82309 0.006061 0.045804 0.033641 3.11730 9.36087 18.15373 0.001305 -0.021447 0.000921 3.59856 1.00337 14.12747 0.006966 0.008559 -0.048099 6.72254 4.41057 18.15373 0.001305 -0.021447 0.000921 -0.00667 5.95366 14.12747 0.006966 0.008559 -0.048099 2.07150 7.28661 18.93015 0.016823 0.005796 0.003226 5.15777 2.26770 12.72351 -0.003396 -0.000942 -0.007797 5.67674 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-0.011391 -0.002674 1.49379 6.04310 16.56331 0.005288 -0.011035 -0.000231 5.03206 3.83799 13.25267 -0.004392 0.005037 0.009510 5.09903 1.09281 16.56331 0.005288 -0.011035 -0.000231 1.42682 8.78829 13.25267 -0.004392 0.005037 0.009510 1.45259 7.87399 15.53265 -0.001104 0.001310 0.000675 6.13535 1.98457 13.82502 -0.001283 -0.000560 -0.008453 5.05782 2.92369 15.53265 -0.001104 0.001310 0.000675 2.53011 6.93486 13.82502 -0.001283 -0.000560 -0.008453 0.19966 7.03337 15.19010 -0.010059 -0.022586 -0.015511 0.36444 2.34524 14.44791 0.005145 0.004667 0.002065 3.80490 2.08308 15.19010 -0.010059 -0.022586 -0.015511 3.96968 7.29553 14.44791 0.005145 0.004667 0.002065 1.10060 1.18827 19.86090 -0.008009 0.013133 -0.024867 1.18339 6.94657 21.63783 -0.001254 -0.021185 -0.000958 4.70584 6.13857 19.86090 -0.008009 0.013133 -0.024867 4.78862 1.99627 21.63783 -0.001254 -0.021185 -0.000958 2.07379 0.06568 20.46668 -0.013694 0.001751 -0.004619 2.06925 8.19235 21.55111 -0.010732 0.006253 0.008514 5.67903 5.01598 20.46668 -0.013694 0.001751 -0.004619 5.67448 3.24206 21.55111 -0.010732 0.006253 0.008514 0.93788 4.96276 20.53632 0.010796 0.009221 0.006325 0.97663 3.22227 21.55331 -0.036661 0.013100 -0.012735 4.54311 0.01247 20.53632 0.010796 0.009221 0.006325 4.58186 8.17256 21.55331 -0.036661 0.013100 -0.012735 1.91402 6.10274 19.93572 -0.010314 -0.047665 0.055040 1.83221 1.97369 21.69684 -0.003261 -0.022966 -0.003135 5.51926 1.15244 19.93572 -0.010314 -0.047665 0.055040 5.43744 6.92399 21.69684 -0.003261 -0.022966 -0.003135 2.73591 5.86244 23.31063 0.029202 -0.029112 -0.011784 2.47412 3.18739 18.88944 -0.009787 -0.000541 -0.011085 6.34115 0.91214 23.31063 0.029202 -0.029112 -0.011784 6.07935 8.13768 18.88944 -0.009787 -0.000541 -0.011085 -0.28678 9.48208 23.88851 -0.017693 -0.008948 0.015779 0.47577 7.99867 18.89805 0.002417 0.004759 0.001654 3.31845 4.53179 23.88851 -0.017693 -0.008948 0.015779 4.08100 3.04837 18.89805 0.002417 0.004759 0.001654 ----------------------------------------------------------------------------------- total drift: -0.004667 0.000667 -0.003521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8039234872 eV energy without entropy= -504.8039234872 energy(sigma->0) = -504.80392349 d Force = 0.1385440E-02[ 0.901E-03, 0.187E-02] d Energy = 0.1429754E-02-0.443E-04 d Force =-0.3137447E+02[-0.313E+02,-0.314E+02] d Ewald =-0.3137447E+02-0.216E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2630968E-01 (-0.1205642E+01) number of electron 320.0000016 magnetization augmentation part 24.2842983 magnetization free energy = -0.499444858329E+03 energy without entropy= -0.499444858329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2397984E-01 (-0.2588955E-01) number of electron 320.0000016 magnetization augmentation part 24.2882721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8555 0.8555 free energy = -0.499468838173E+03 energy without entropy= -0.499468838173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1114922E-02 (-0.5463838E-03) number of electron 320.0000016 magnetization augmentation part 24.2865092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 0.9735 1.9036 free energy = -0.499467723251E+03 energy without entropy= -0.499467723251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1556398E-03 (-0.6744990E-03) number of electron 320.0000016 magnetization augmentation part 24.2850375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 2.1223 0.9288 0.9288 free energy = -0.499467567611E+03 energy without entropy= -0.499467567611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1117716E-03 (-0.1496283E-03) number of electron 320.0000016 magnetization augmentation part 24.2849238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 2.4631 1.0100 1.0100 0.8395 free energy = -0.499467455840E+03 energy without entropy= -0.499467455840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2813296E-04 (-0.2266099E-04) number of electron 320.0000016 magnetization augmentation part 24.2854682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 2.4935 1.1404 1.1404 0.8799 0.8799 free energy = -0.499467483973E+03 energy without entropy= -0.499467483973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7831964E-05 (-0.1556375E-05) number of electron 320.0000016 magnetization augmentation part 24.2854682 magnetization free energy = -0.499467491805E+03 energy without entropy= -0.499467491805E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6501 2 -41.6501 3 -44.6050 4 -44.6050 5-100.0828 6 -96.0964 7-100.0828 8 -96.0964 9 -79.8625 10 -75.7598 11 -79.8625 12 -75.7598 13 -80.1587 14 -75.3764 15 -80.1587 16 -75.3764 17 -79.4106 18 -76.2055 19 -79.4106 20 -76.2055 21 -79.7799 22 -75.9919 23 -79.7799 24 -75.9919 25 -78.5547 26 -77.1243 27 -78.5547 28 -77.1243 29 -78.4526 30 -76.6760 31 -78.4526 32 -76.6760 33 -77.5525 34 -77.3218 35 -77.5525 36 -77.3218 37 -80.7568 38 -80.7117 39 -80.7568 40 -80.7117 41 -80.7020 42 -80.5648 43 -80.7020 44 -80.5648 45 -81.6169 46 -79.8846 47 -81.6169 48 -79.8846 49 -42.5076 50 -39.3780 51 -42.5076 52 -39.3780 53 -42.3177 54 -40.6255 55 -42.3177 56 -40.6255 57 -42.3045 58 -39.8549 59 -42.3045 60 -39.8549 61 -41.9391 62 -39.8285 63 -41.9391 64 -39.8285 65 -41.4174 66 -39.7535 67 -41.4174 68 -39.7535 69 -39.9892 70 -41.0630 71 -39.9892 72 -41.0630 73 -43.7632 74 -44.1803 75 -43.7632 76 -44.1803 77 -44.1176 78 -44.0927 79 -44.1176 80 -44.0927 81 -44.0397 82 -44.0977 83 -44.0397 84 -44.0977 85 -43.4316 86 -44.0620 87 -43.4316 88 -44.0620 89 -45.4164 90 -43.2841 91 -45.4164 92 -43.2841 93 -45.4623 94 -43.2287 95 -45.4623 96 -43.2287 E-fermi : -1.6990 XC(G=0): -4.2261 alpha+bet : -3.1374 Fermi energy: -1.6989790263 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5181 2.00000 2 -28.5001 2.00000 3 -26.3125 2.00000 4 -26.3021 2.00000 5 -25.7178 2.00000 6 -25.6195 2.00000 7 -25.5263 2.00000 8 -25.4459 2.00000 9 -25.4144 2.00000 10 -25.1802 2.00000 11 -25.0634 2.00000 12 -25.0166 2.00000 13 -24.6161 2.00000 14 -24.6092 2.00000 15 -24.4771 2.00000 16 -24.4547 2.00000 17 -24.4009 2.00000 18 -24.3774 2.00000 19 -24.3252 2.00000 20 -24.3104 2.00000 21 -24.1123 2.00000 22 -24.0155 2.00000 23 -23.3226 2.00000 24 -23.2970 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2.00000 126 -6.3511 2.00000 127 -6.2467 2.00000 128 -6.2259 2.00000 129 -6.1812 2.00000 130 -6.0955 2.00000 131 -6.0490 2.00000 132 -5.9909 2.00000 133 -5.3858 2.00000 134 -5.3448 2.00000 135 -5.3323 2.00000 136 -5.2297 2.00000 137 -5.0727 2.00000 138 -5.0099 2.00000 139 -4.8859 2.00000 140 -4.7856 2.00000 141 -4.5341 2.00000 142 -4.5171 2.00000 143 -4.4644 2.00000 144 -4.3084 2.00000 145 -4.2999 2.00000 146 -4.1955 2.00000 147 -3.9688 2.00000 148 -3.9467 2.00000 149 -3.8545 2.00000 150 -3.8520 2.00000 151 -3.7495 2.00000 152 -3.7280 2.00000 153 -3.5857 2.00000 154 -3.4538 2.00000 155 -2.5106 2.00000 156 -2.4531 2.00000 157 -2.3068 2.00000 158 -2.2035 2.00000 159 -2.0098 2.00000 160 -1.9893 2.00000 161 -1.4557 0.00000 162 -0.2309 0.00000 163 0.0331 0.00000 164 0.4331 0.00000 165 1.0475 0.00000 166 1.2729 0.00000 167 1.6029 0.00000 168 1.8588 0.00000 169 1.9783 0.00000 170 2.0085 0.00000 171 2.0349 0.00000 172 2.3087 0.00000 173 2.4725 0.00000 174 2.4918 0.00000 175 2.6694 0.00000 176 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----------------------------------------------------------------------------------------------- 0.470E+01 0.250E+02 0.159E+03 0.362E-12 0.462E-13 0.294E-11 -.467E+01 -.250E+02 -.159E+03 -.198E-01 0.620E-02 -.172E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.02144 9.74982 15.14893 -0.007701 -0.009090 -0.004268 3.41621 4.79952 15.14893 -0.007701 -0.009090 -0.004268 6.92529 9.14451 21.22455 0.001098 0.003346 -0.005898 3.32005 4.19421 21.22455 0.001098 0.003346 -0.005898 3.23320 8.19969 19.00838 -0.027108 0.114209 0.079097 3.86913 1.49038 12.65421 0.022349 -0.076676 0.007086 6.83843 3.24939 19.00838 -0.027108 0.114209 0.079097 0.26389 6.44068 12.65421 0.022349 -0.076676 0.007086 0.87584 2.46482 18.79571 -0.046874 -0.020492 -0.013608 6.37347 7.36096 12.29289 0.071649 -0.052927 0.002707 4.48107 7.41512 18.79571 -0.046874 -0.020492 -0.013608 2.76823 2.41067 12.29289 0.071649 -0.052927 0.002707 3.29880 8.73542 20.48870 0.004261 -0.052629 -0.051332 3.97423 0.30676 11.83029 -0.008310 0.123335 0.086201 6.90404 3.78512 20.48870 0.004261 -0.052629 -0.051332 0.36899 5.25706 11.83029 -0.008310 0.123335 0.086201 3.11839 9.36252 18.15702 -0.003969 -0.037998 -0.022589 3.60298 1.00440 14.13339 0.003387 0.022490 -0.082763 6.72362 4.41223 18.15702 -0.003969 -0.037998 -0.022589 -0.00225 5.95470 14.13339 0.003387 0.022490 -0.082763 2.06674 7.28751 18.92553 0.065924 -0.006810 0.009306 5.16609 2.26699 12.72886 -0.078771 -0.039397 -0.019338 5.67198 2.33722 18.92553 0.065924 -0.006810 0.009306 1.56086 7.21728 12.72886 -0.078771 -0.039397 -0.019338 1.13584 0.60450 16.59351 -0.000848 -0.010469 -0.011209 5.47694 8.75429 14.19062 0.008500 0.002732 0.003721 4.74107 5.55480 16.59351 -0.000848 -0.010469 -0.011209 1.87171 3.80399 14.19062 0.008500 0.002732 0.003721 1.85547 5.11908 16.62167 0.014624 0.040846 0.014031 4.92578 4.60430 13.88837 0.075213 0.078663 0.021533 5.46070 0.16878 16.62167 0.014624 0.040846 0.014031 1.32054 9.55460 13.88837 0.075213 0.078663 0.021533 0.55473 7.72270 15.89640 -0.020860 0.006738 0.030151 6.74341 1.87354 14.67093 -0.022757 -0.036848 0.062638 4.15997 2.77241 15.89640 -0.020860 0.006738 0.030151 3.13818 6.82384 14.67093 -0.022757 -0.036848 0.062638 1.24779 0.59778 20.66021 0.007242 -0.042764 0.038959 1.22230 7.87546 21.98441 -0.034493 0.009055 0.026223 4.85303 5.54807 20.66021 0.007242 -0.042764 0.038959 4.82753 2.92517 21.98441 -0.034493 0.009055 0.026223 1.74380 5.50678 20.74894 -0.002534 0.074528 -0.125389 1.82006 2.92385 21.97513 0.066551 0.052269 0.070693 5.34904 0.55648 20.74894 -0.002534 0.074528 -0.125389 5.42530 7.87415 21.97513 0.066551 0.052269 0.070693 3.37115 5.15443 23.14109 -0.078358 0.128235 -0.031108 3.29456 3.38936 19.39216 0.032942 0.002951 0.007655 6.97639 0.20413 23.14109 -0.078358 0.128235 -0.031108 6.89979 8.33965 19.39216 0.032942 0.002951 0.007655 0.94088 1.35755 17.17795 0.004356 0.012790 0.007315 5.81771 8.21009 13.36222 -0.003458 0.007429 0.006865 4.54612 6.30785 17.17795 0.004356 0.012790 0.007315 2.21248 3.25980 13.36222 -0.003458 0.007429 0.006865 1.86563 0.10899 17.01388 -0.003249 0.002566 0.004023 4.79993 9.39435 13.85891 0.008765 -0.012427 -0.010194 5.47087 5.05928 17.01388 -0.003249 0.002566 0.004023 1.19469 4.44406 13.85891 0.008765 -0.012427 -0.010194 1.13660 4.58290 16.23730 -0.021778 -0.014114 -0.021494 5.77905 5.13028 13.93830 -0.059969 -0.034177 -0.003753 4.74184 9.53319 16.23730 -0.021778 -0.014114 -0.021494 2.17382 0.17998 13.93830 -0.059969 -0.034177 -0.003753 1.49924 6.03870 16.56669 0.012791 -0.037855 0.000733 5.03661 3.84203 13.25092 -0.001209 -0.028567 -0.015885 5.10448 1.08841 16.56669 0.012791 -0.037855 0.000733 1.43138 8.79232 13.25092 -0.001209 -0.028567 -0.015885 1.45997 7.87030 15.53775 0.033195 0.012541 -0.013869 6.13955 1.98429 13.83201 -0.013743 0.005195 -0.033610 5.06520 2.92001 15.53775 0.033195 0.012541 -0.013869 2.53432 6.93459 13.83201 -0.013743 0.005195 -0.033610 0.20484 7.03436 15.19027 -0.003742 -0.008874 0.000435 0.36821 2.34244 14.45453 0.050123 0.033716 -0.013286 3.81008 2.08407 15.19027 -0.003742 -0.008874 0.000435 3.97345 7.29274 14.45453 0.050123 0.033716 -0.013286 1.09647 1.19001 19.86139 -0.002596 0.008190 -0.024598 1.17496 6.94642 21.63498 -0.000044 -0.033073 -0.003714 4.70170 6.14031 19.86139 -0.002596 0.008190 -0.024598 4.78020 1.99613 21.63498 -0.000044 -0.033073 -0.003714 2.06886 0.06714 20.46833 0.001597 -0.010382 -0.013693 2.06366 8.18864 21.54680 0.031893 0.029946 -0.009138 5.67410 5.01743 20.46833 0.001597 -0.010382 -0.013693 5.66889 3.23834 21.54680 0.031893 0.029946 -0.009138 0.93327 4.96214 20.53522 0.005580 0.007991 -0.000494 0.97355 3.22245 21.55173 -0.074785 0.024998 -0.029365 4.53850 0.01184 20.53522 0.005580 0.007991 -0.000494 4.57878 8.17275 21.55173 -0.074785 0.024998 -0.029365 1.90930 6.10268 19.93245 -0.021601 -0.072314 0.081555 1.82897 1.97487 21.69465 -0.003853 -0.067676 -0.014720 5.51453 1.15239 19.93245 -0.021601 -0.072314 0.081555 5.43421 6.92517 21.69465 -0.003853 -0.067676 -0.014720 2.73196 5.87537 23.29746 0.076067 -0.084199 -0.020008 2.47077 3.18797 18.89030 -0.019286 -0.000907 -0.019927 6.33719 0.92507 23.29746 0.076067 -0.084199 -0.020008 6.07601 8.13827 18.89030 -0.019286 -0.000907 -0.019927 -0.31383 9.49047 23.88947 -0.021798 -0.028862 0.041306 0.47239 7.99990 18.89514 -0.014412 0.014767 0.013016 3.29141 4.54018 23.88947 -0.021798 -0.028862 0.041306 4.07763 3.04960 18.89514 -0.014412 0.014767 0.013016 ----------------------------------------------------------------------------------- total drift: 0.006144 -0.000647 0.001567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8040879138 eV energy without entropy= -504.8040879138 energy(sigma->0) = -504.80408791 d Force = 0.7726791E-04[-0.165E-02, 0.180E-02] d Energy = 0.1644266E-03-0.872E-04 d Force =-0.6256062E+02[-0.624E+02,-0.627E+02] d Ewald =-0.6256059E+02-0.394E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2898259E-02 (-0.2745648E+00) number of electron 320.0000015 magnetization augmentation part 24.2873599 magnetization free energy = -0.499464585713E+03 energy without entropy= -0.499464585713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5439254E-02 (-0.5882488E-02) number of electron 320.0000015 magnetization augmentation part 24.2870733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8881 0.8881 free energy = -0.499470024967E+03 energy without entropy= -0.499470024967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2623123E-03 (-0.1288898E-03) number of electron 320.0000015 magnetization augmentation part 24.2866246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 0.9599 1.9086 free energy = -0.499469762655E+03 energy without entropy= -0.499469762655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2624185E-04 (-0.1442356E-03) number of electron 320.0000015 magnetization augmentation part 24.2868840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 2.0831 0.9281 0.9281 free energy = -0.499469736413E+03 energy without entropy= -0.499469736413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2385290E-04 (-0.3108255E-04) number of electron 320.0000015 magnetization augmentation part 24.2870133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 2.3739 1.0128 1.0128 0.8484 free energy = -0.499469712560E+03 energy without entropy= -0.499469712560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5718590E-05 (-0.4927681E-05) number of electron 320.0000015 magnetization augmentation part 24.2870133 magnetization free energy = -0.499469718278E+03 energy without entropy= -0.499469718278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6505 2 -41.6505 3 -44.6047 4 -44.6047 5-100.0812 6 -96.0922 7-100.0812 8 -96.0922 9 -79.8570 10 -75.7545 11 -79.8570 12 -75.7545 13 -80.1636 14 -75.3729 15 -80.1636 16 -75.3729 17 -79.4139 18 -76.2018 19 -79.4139 20 -76.2018 21 -79.7720 22 -75.9916 23 -79.7720 24 -75.9916 25 -78.5547 26 -77.1246 27 -78.5547 28 -77.1246 29 -78.4491 30 -76.6788 31 -78.4491 32 -76.6788 33 -77.5554 34 -77.3194 35 -77.5554 36 -77.3194 37 -80.7570 38 -80.7114 39 -80.7570 40 -80.7114 41 -80.7033 42 -80.5634 43 -80.7033 44 -80.5634 45 -81.6173 46 -79.8871 47 -81.6173 48 -79.8871 49 -42.5048 50 -39.3776 51 -42.5048 52 -39.3776 53 -42.3197 54 -40.6229 55 -42.3197 56 -40.6229 57 -42.3009 58 -39.8604 59 -42.3009 60 -39.8604 61 -41.9346 62 -39.8231 63 -41.9346 64 -39.8231 65 -41.4134 66 -39.7500 67 -41.4134 68 -39.7500 69 -39.9985 70 -41.0550 71 -39.9985 72 -41.0550 73 -43.7643 74 -44.1771 75 -43.7643 76 -44.1771 77 -44.1159 78 -44.0890 79 -44.1159 80 -44.0890 81 -44.0411 82 -44.0930 83 -44.0411 84 -44.0930 85 -43.4345 86 -44.0551 87 -43.4345 88 -44.0551 89 -45.4278 90 -43.2844 91 -45.4278 92 -43.2844 93 -45.4575 94 -43.2316 95 -45.4575 96 -43.2316 E-fermi : -1.7051 XC(G=0): -4.2355 alpha+bet : -3.1374 Fermi energy: -1.7050555113 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5201 2.00000 2 -28.5022 2.00000 3 -26.3149 2.00000 4 -26.3046 2.00000 5 -25.7161 2.00000 6 -25.6174 2.00000 7 -25.5248 2.00000 8 -25.4433 2.00000 9 -25.4126 2.00000 10 -25.1787 2.00000 11 -25.0623 2.00000 12 -25.0145 2.00000 13 -24.6172 2.00000 14 -24.6106 2.00000 15 -24.4822 2.00000 16 -24.4599 2.00000 17 -24.3961 2.00000 18 -24.3747 2.00000 19 -24.3261 2.00000 20 -24.3109 2.00000 21 -24.1195 2.00000 22 -24.0209 2.00000 23 -23.3221 2.00000 24 -23.2966 2.00000 25 -23.1742 2.00000 26 -23.1711 2.00000 27 -22.1875 2.00000 28 -22.1872 2.00000 29 -21.8658 2.00000 30 -21.8593 2.00000 31 -21.6672 2.00000 32 -21.5853 2.00000 33 -21.3399 2.00000 34 -21.2268 2.00000 35 -20.4280 2.00000 36 -20.3601 2.00000 37 -20.3402 2.00000 38 -20.3094 2.00000 39 -20.1372 2.00000 40 -20.0667 2.00000 41 -14.8298 2.00000 42 -14.4451 2.00000 43 -14.1674 2.00000 44 -14.1442 2.00000 45 -13.8485 2.00000 46 -13.7246 2.00000 47 -13.4675 2.00000 48 -13.1353 2.00000 49 -12.9492 2.00000 50 -12.8342 2.00000 51 -12.8327 2.00000 52 -12.8212 2.00000 53 -12.5991 2.00000 54 -12.5643 2.00000 55 -12.0425 2.00000 56 -11.8430 2.00000 57 -11.7804 2.00000 58 -11.6482 2.00000 59 -11.6002 2.00000 60 -11.3152 2.00000 61 -11.2834 2.00000 62 -11.2162 2.00000 63 -11.0520 2.00000 64 -10.8799 2.00000 65 -10.8312 2.00000 66 -10.7500 2.00000 67 -10.7092 2.00000 68 -10.7030 2.00000 69 -10.5828 2.00000 70 -10.4825 2.00000 71 -10.3877 2.00000 72 -10.2455 2.00000 73 -10.1640 2.00000 74 -10.0815 2.00000 75 -10.0252 2.00000 76 -10.0211 2.00000 77 -10.0080 2.00000 78 -9.7527 2.00000 79 -9.7519 2.00000 80 -9.7414 2.00000 81 -9.7374 2.00000 82 -9.6384 2.00000 83 -9.6096 2.00000 84 -9.5167 2.00000 85 -9.1901 2.00000 86 -8.8860 2.00000 87 -8.7699 2.00000 88 -8.6793 2.00000 89 -8.4980 2.00000 90 -8.4857 2.00000 91 -8.4720 2.00000 92 -8.3461 2.00000 93 -8.3459 2.00000 94 -8.2984 2.00000 95 -8.2166 2.00000 96 -8.1987 2.00000 97 -8.1077 2.00000 98 -8.0827 2.00000 99 -7.9736 2.00000 100 -7.9590 2.00000 101 -7.9030 2.00000 102 -7.9000 2.00000 103 -7.8932 2.00000 104 -7.8844 2.00000 105 -7.8291 2.00000 106 -7.8146 2.00000 107 -7.7416 2.00000 108 -7.7382 2.00000 109 -7.7146 2.00000 110 -7.5216 2.00000 111 -7.5190 2.00000 112 -7.4959 2.00000 113 -7.4544 2.00000 114 -7.3302 2.00000 115 -7.1885 2.00000 116 -6.9615 2.00000 117 -6.8293 2.00000 118 -6.8203 2.00000 119 -6.8096 2.00000 120 -6.7616 2.00000 121 -6.7052 2.00000 122 -6.6696 2.00000 123 -6.5266 2.00000 124 -6.5221 2.00000 125 -6.3519 2.00000 126 -6.3507 2.00000 127 -6.2443 2.00000 128 -6.2285 2.00000 129 -6.1823 2.00000 130 -6.0955 2.00000 131 -6.0463 2.00000 132 -5.9874 2.00000 133 -5.3859 2.00000 134 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3.4650 0.00000 186 3.4746 0.00000 187 3.5246 0.00000 188 3.7396 0.00000 189 3.7448 0.00000 190 3.7981 0.00000 191 3.8407 0.00000 192 3.9540 0.00000 193 4.1278 0.00000 194 4.1317 0.00000 195 4.1561 0.00000 196 4.2227 0.00000 197 4.2673 0.00000 198 4.4595 0.00000 199 4.5060 0.00000 200 4.6033 0.00000 201 4.7464 0.00000 202 5.0182 0.00000 203 5.0203 0.00000 204 5.0609 0.00000 205 5.1637 0.00000 206 5.2456 0.00000 207 5.2591 0.00000 208 5.3114 0.00000 209 5.3272 0.00000 210 5.3789 0.00000 211 5.4791 0.00000 212 5.5071 0.00000 213 5.5383 0.00000 214 5.5722 0.00000 215 5.6238 0.00000 216 5.6480 0.00000 217 5.7544 0.00000 218 5.8008 0.00000 219 5.8071 0.00000 220 5.8589 0.00000 221 5.8815 0.00000 222 5.9559 0.00000 223 5.9731 0.00000 224 6.0595 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5135 2.00000 2 -28.5045 2.00000 3 -26.3119 2.00000 4 -26.3067 2.00000 5 -25.6973 2.00000 6 -25.6506 2.00000 7 -25.5010 2.00000 8 -25.4621 2.00000 9 -25.3643 2.00000 10 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18.88989 -0.014544 -0.000705 -0.015560 -0.30091 9.48647 23.88901 -0.020581 -0.020419 0.030834 0.47401 7.99931 18.89653 -0.006262 0.009983 0.007522 3.30432 4.53617 23.88901 -0.020581 -0.020419 0.030834 4.07924 3.04902 18.89653 -0.006262 0.009983 0.007522 ----------------------------------------------------------------------------------- total drift: 0.002095 -0.002317 0.000629 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8044794692 eV energy without entropy= -504.8044794692 energy(sigma->0) = -504.80447947 d Force = 0.3262636E-03[-0.134E-03, 0.787E-03] d Energy = 0.3915554E-03-0.653E-04 d Force = 0.2984775E+02[ 0.299E+02, 0.298E+02] d Ewald = 0.2984774E+02 0.808E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8675182E-03 (-0.6952881E-01) number of electron 320.0000016 magnetization augmentation part 24.2868868 magnetization free energy = -0.499468845042E+03 energy without entropy= -0.499468845042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1382684E-02 (-0.1510856E-02) number of electron 320.0000016 magnetization augmentation part 24.2865300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8666 0.8666 free energy = -0.499470227726E+03 energy without entropy= -0.499470227726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6655205E-04 (-0.3261428E-04) number of electron 320.0000016 magnetization augmentation part 24.2869724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 0.9952 1.6718 free energy = -0.499470161174E+03 energy without entropy= -0.499470161174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1515325E-04 (-0.3145177E-04) number of electron 320.0000016 magnetization augmentation part 24.2870144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 2.0349 0.9270 0.9270 free energy = -0.499470146020E+03 energy without entropy= -0.499470146020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3175453E-05 (-0.6416353E-05) number of electron 320.0000016 magnetization augmentation part 24.2870144 magnetization free energy = -0.499470142845E+03 energy without entropy= -0.499470142845E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6498 2 -41.6498 3 -44.6058 4 -44.6058 5-100.0808 6 -96.0925 7-100.0808 8 -96.0925 9 -79.8553 10 -75.7558 11 -79.8553 12 -75.7558 13 -80.1662 14 -75.3758 15 -80.1662 16 -75.3758 17 -79.4120 18 -76.2029 19 -79.4120 20 -76.2029 21 -79.7717 22 -75.9880 23 -79.7717 24 -75.9880 25 -78.5533 26 -77.1256 27 -78.5533 28 -77.1256 29 -78.4499 30 -76.6777 31 -78.4499 32 -76.6777 33 -77.5528 34 -77.3184 35 -77.5528 36 -77.3184 37 -80.7579 38 -80.7124 39 -80.7579 40 -80.7124 41 -80.7066 42 -80.5644 43 -80.7066 44 -80.5644 45 -81.6188 46 -79.8852 47 -81.6188 48 -79.8852 49 -42.5030 50 -39.3779 51 -42.5030 52 -39.3779 53 -42.3177 54 -40.6250 55 -42.3177 56 -40.6250 57 -42.2997 58 -39.8643 59 -42.2997 60 -39.8643 61 -41.9384 62 -39.8229 63 -41.9384 64 -39.8229 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----------------------------------------------------------------------------------------------- 0.446E+01 0.248E+02 0.158E+03 -.171E-12 0.711E-13 -.114E-12 -.445E+01 -.248E+02 -.158E+03 -.456E-02 0.199E-02 0.661E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.02011 9.75059 15.14853 -0.005650 -0.007683 -0.002380 3.41487 4.80029 15.14853 -0.005650 -0.007683 -0.002380 6.92631 9.14436 21.22441 0.000216 0.003182 -0.003575 3.32107 4.19407 21.22441 0.000216 0.003182 -0.003575 3.23368 8.20049 19.00884 -0.020361 0.063850 0.053855 3.86739 1.49051 12.65328 0.007837 -0.036510 0.022729 6.83891 3.25019 19.00884 -0.020361 0.063850 0.053855 0.26216 6.44080 12.65328 0.007837 -0.036510 0.022729 0.87578 2.46460 18.79528 -0.036462 -0.010493 -0.009515 6.37202 7.36146 12.29300 0.057137 -0.042476 0.002792 4.48102 7.41490 18.79528 -0.036462 -0.010493 -0.009515 2.76679 2.41117 12.29300 0.057137 -0.042476 0.002792 3.30015 8.73535 20.48837 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0.149E-04 d Force =-0.1644208E+02[-0.164E+02,-0.164E+02] d Ewald =-0.1644208E+02-0.225E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001181 1 .order -0.001196 -0.001332 -0.001060 (g-gl).g = 0.114E-01 g.g = 0.123E-01 gl.gl = 0.801E-02 g(Force) = 0.123E-01 g(Stress)= 0.000E+00 ortho = 0.448E-03 gamma = 1.42133 trial = 0.10292 opt step = 0.41168 (harmonic = 0.50419) maximal distance =0.01092753 next E = -504.807743 (d E = -0.00326) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1206249E-01 (-0.6266553E+00) number of electron 320.0000019 magnetization augmentation part 24.2868733 magnetization free energy = -0.499458083527E+03 energy without entropy= -0.499458083527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1263790E-01 (-0.1364982E-01) number of electron 320.0000019 magnetization augmentation part 24.2866277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8871 0.8871 free energy = -0.499470721430E+03 energy without entropy= -0.499470721430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5863407E-03 (-0.2912079E-03) number of electron 320.0000019 magnetization augmentation part 24.2873609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 0.9902 1.7009 free energy = -0.499470135090E+03 energy without entropy= -0.499470135090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1227048E-03 (-0.2574551E-03) number of electron 320.0000019 magnetization augmentation part 24.2872026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.0537 0.9579 0.9579 free energy = -0.499470012385E+03 energy without entropy= -0.499470012385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1689919E-04 (-0.5563049E-04) number of electron 320.0000019 magnetization augmentation part 24.2870751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.4439 1.0066 1.0066 0.8714 free energy = -0.499469995486E+03 energy without entropy= -0.499469995486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1406478E-04 (-0.6429210E-05) number of electron 320.0000019 magnetization augmentation part 24.2872005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 2.4660 1.1755 1.1755 0.9486 0.9486 free energy = -0.499470009550E+03 energy without entropy= -0.499470009550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.4121859E-05 (-0.4696063E-06) number of electron 320.0000019 magnetization augmentation part 24.2872005 magnetization free energy = -0.499470013672E+03 energy without entropy= -0.499470013672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 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-0.008617 -0.32653 9.49388 23.89051 -0.014218 0.037007 -0.037285 0.47073 8.00066 18.89396 -0.003980 0.011425 0.007926 3.27870 4.54358 23.89051 -0.014218 0.037007 -0.037285 4.07597 3.05036 18.89396 -0.003980 0.011425 0.007926 ----------------------------------------------------------------------------------- total drift: -0.003423 0.000134 -0.000570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8077898144 eV energy without entropy= -504.8077898144 energy(sigma->0) = -504.80778981 d Force = 0.2074833E-02[ 0.969E-03, 0.318E-02] d Energy = 0.2129011E-02-0.542E-04 d Force =-0.4925227E+02[-0.492E+02,-0.493E+02] d Ewald =-0.4925228E+02 0.843E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2987936E-02 (-0.1204167E+00) number of electron 320.0000021 magnetization augmentation part 24.2870363 magnetization free energy = -0.499467021615E+03 energy without entropy= -0.499467021615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2429311E-02 (-0.2623386E-02) number of electron 320.0000021 magnetization augmentation part 24.2866809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8772 0.8772 free energy = -0.499469450925E+03 energy without entropy= -0.499469450925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1148598E-03 (-0.5570443E-04) number of electron 320.0000021 magnetization augmentation part 24.2872190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 0.9879 1.7184 free energy = -0.499469336065E+03 energy without entropy= -0.499469336065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2356322E-04 (-0.5083481E-04) number of electron 320.0000021 magnetization augmentation part 24.2872429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 2.0557 0.9493 0.9493 free energy = -0.499469312502E+03 energy without entropy= -0.499469312502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1730361E-05 (-0.1082955E-04) number of electron 320.0000021 magnetization augmentation part 24.2871608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 2.4378 0.8773 1.0014 1.0014 free energy = -0.499469310772E+03 energy without entropy= -0.499469310772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4412381E-05 (-0.1224427E-05) number of electron 320.0000021 magnetization augmentation part 24.2871608 magnetization free energy = -0.499469315184E+03 energy without entropy= -0.499469315184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6449 2 -41.6449 3 -44.6101 4 -44.6101 5-100.0782 6 -96.0937 7-100.0782 8 -96.0937 9 -79.8470 10 -75.7615 11 -79.8470 12 -75.7615 13 -80.1773 14 -75.3877 15 -80.1773 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0.004876 0.003565 -0.018378 3.23041 8.20025 19.00978 0.025845 0.026269 -0.008253 3.87397 1.48770 12.65774 0.103572 0.041875 0.062763 6.83564 3.24996 19.00978 0.025845 0.026269 -0.008253 0.26874 6.43799 12.65774 0.103572 0.041875 0.062763 0.87513 2.46500 18.79644 -0.101906 -0.006038 0.014497 6.38060 7.35753 12.29269 0.022877 -0.025695 -0.009375 4.48037 7.41529 18.79644 -0.101906 -0.006038 0.014497 2.77536 2.40724 12.29269 0.022877 -0.025695 -0.009375 3.29481 8.73430 20.48776 0.013179 -0.045218 0.026682 3.98208 0.30466 11.83735 -0.006763 0.012661 0.012421 6.90005 3.78400 20.48776 0.013179 -0.045218 0.026682 0.37684 5.25496 11.83735 -0.006763 0.012661 0.012421 3.11918 9.36298 18.15925 -0.011591 0.007175 -0.050045 3.60648 1.00560 14.13615 -0.000185 0.016596 -0.040102 6.72442 4.41269 18.15925 -0.011591 0.007175 -0.050045 0.00124 5.95590 14.13615 -0.000185 0.016596 -0.040102 2.06421 7.28817 18.92217 0.088877 0.008253 0.020910 5.17132 2.26590 12.73256 -0.095360 -0.048930 -0.012792 5.66945 2.33787 18.92217 0.088877 0.008253 0.020910 1.56608 7.21620 12.73256 -0.095360 -0.048930 -0.012792 1.13939 0.60440 16.59349 -0.003730 0.010300 0.007388 5.48134 8.75041 14.19004 0.001548 0.012293 0.005409 4.74463 5.55470 16.59349 -0.003730 0.010300 0.007388 1.87611 3.80012 14.19004 0.001548 0.012293 0.005409 1.85756 5.11494 16.62192 0.003294 0.001972 0.002927 4.92790 4.60932 13.88418 -0.006288 0.025925 0.018844 5.46279 0.16464 16.62192 0.003294 0.001972 0.002927 1.32267 9.55961 13.88418 -0.006288 0.025925 0.018844 0.55860 7.72614 15.89717 -0.037909 -0.034934 -0.016029 6.74591 1.87316 14.67706 -0.007295 -0.019990 0.042135 4.16383 2.77584 15.89717 -0.037909 -0.034934 -0.016029 3.14067 6.82345 14.67706 -0.007295 -0.019990 0.042135 1.24482 0.59794 20.66167 -0.030619 0.022508 -0.005274 1.21848 7.87514 21.98280 -0.034815 -0.028874 0.017611 4.85006 5.54823 20.66167 -0.030619 0.022508 -0.005274 4.82371 2.92485 21.98280 -0.034815 -0.028874 0.017611 1.73995 5.50825 20.74427 -0.014766 -0.020489 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20.46934 0.027428 -0.028075 -0.021770 5.66495 3.23600 21.54351 0.030490 0.033949 -0.005650 0.92998 4.96190 20.53445 0.001683 0.014475 -0.018354 0.96972 3.22310 21.54996 0.002334 0.000649 0.010038 4.53522 0.01160 20.53445 0.001683 0.014475 -0.018354 4.57496 8.17339 21.54996 0.002334 0.000649 0.010038 1.90527 6.10104 19.93177 -0.010573 -0.001652 -0.036997 1.82642 1.97455 21.69275 -0.001117 -0.011322 0.002843 5.51050 1.15075 19.93177 -0.010573 -0.001652 -0.036997 5.43165 6.92485 21.69275 -0.001117 -0.011322 0.002843 2.73035 5.88371 23.28701 -0.033912 0.039253 0.011621 2.46785 3.18840 18.89054 0.000522 0.004259 -0.006351 6.33558 0.93342 23.28701 -0.033912 0.039253 0.011621 6.07308 8.13870 18.89054 0.000522 0.004259 -0.006351 -0.33495 9.49632 23.89101 -0.011804 0.057648 -0.061628 0.46966 8.00110 18.89312 -0.003269 0.011934 0.007987 3.27028 4.54602 23.89101 -0.011804 0.057648 -0.061628 4.07489 3.05080 18.89312 -0.003269 0.011934 0.007987 ----------------------------------------------------------------------------------- total drift: -0.002324 -0.000680 -0.000496 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8080747129 eV energy without entropy= -504.8080747129 energy(sigma->0) = -504.80807471 d Force = 0.2312971E-03[ 0.383E-04, 0.424E-03] d Energy = 0.2848985E-03-0.536E-04 d Force =-0.2153682E+02[-0.215E+02,-0.215E+02] d Ewald =-0.2153682E+02 0.435E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2318507E-02 (-0.1589260E+00) number of electron 320.0000021 magnetization augmentation part 24.2880234 magnetization free energy = -0.499466992265E+03 energy without entropy= -0.499466992265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3211911E-02 (-0.3552578E-02) number of electron 320.0000021 magnetization augmentation part 24.2866002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 0.8502 free energy = -0.499470204175E+03 energy without entropy= -0.499470204175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1401269E-03 (-0.8537737E-04) number of electron 320.0000021 magnetization augmentation part 24.2878658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 1.0554 1.5434 free energy = -0.499470064048E+03 energy without entropy= -0.499470064048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2661649E-04 (-0.6354617E-04) number of electron 320.0000021 magnetization augmentation part 24.2881757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 2.0508 0.9436 0.9436 free energy = -0.499470037432E+03 energy without entropy= -0.499470037432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1260058E-05 (-0.1239835E-04) number of electron 320.0000021 magnetization augmentation part 24.2881015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 2.5394 0.8821 1.0013 1.0013 free energy = -0.499470036172E+03 energy without entropy= -0.499470036172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6559334E-05 (-0.1551909E-05) number of electron 320.0000021 magnetization augmentation part 24.2881015 magnetization free energy = -0.499470042731E+03 energy without entropy= -0.499470042731E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6457 2 -41.6457 3 -44.6125 4 -44.6125 5-100.0784 6 -96.0920 7-100.0784 8 -96.0920 9 -79.8470 10 -75.7554 11 -79.8470 12 -75.7554 13 -80.1830 14 -75.3828 15 -80.1830 16 -75.3828 17 -79.4033 18 -76.2075 19 -79.4033 20 -76.2075 21 -79.7679 22 -75.9810 23 -79.7679 24 -75.9810 25 -78.5444 26 -77.1311 27 -78.5444 28 -77.1311 29 -78.4551 30 -76.6741 31 -78.4551 32 -76.6741 33 -77.5407 34 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-.269E-04 0.672E-04 0.639E+01 0.504E+02 -.249E+03 -.706E+01 -.558E+02 0.255E+03 0.652E+00 0.542E+01 -.643E+01 -.477E-03 0.111E-03 -.613E-03 -.330E+02 0.218E+02 -.519E+01 0.393E+02 -.245E+02 0.120E+01 -.629E+01 0.267E+01 0.397E+01 -.279E-04 -.269E-04 0.672E-04 ----------------------------------------------------------------------------------------------- 0.457E+01 0.245E+02 0.159E+03 -.107E-11 -.245E-12 0.849E-11 -.459E+01 -.245E+02 -.159E+03 0.135E-01 -.608E-02 -.712E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.02715 9.74581 15.15066 0.004290 -0.009796 -0.007324 3.42191 4.79552 15.15066 0.004290 -0.009796 -0.007324 6.92066 9.14538 21.22502 0.004742 0.002925 -0.019123 3.31542 4.19508 21.22502 0.004742 0.002925 -0.019123 3.22949 8.20041 19.01003 0.024874 0.022122 -0.026003 3.87727 1.48709 12.65991 0.053310 0.019750 0.033920 6.83473 3.25012 19.01003 0.024874 0.022122 -0.026003 0.27203 6.43738 12.65991 0.053310 0.019750 0.033920 0.87396 2.46508 18.79698 -0.087090 -0.012050 0.015341 6.38385 7.35590 12.29250 0.017744 -0.016684 -0.004839 4.47920 7.41538 18.79698 -0.087090 -0.012050 0.015341 2.77862 2.40561 12.29250 0.017744 -0.016684 -0.004839 3.29304 8.73351 20.48779 0.011904 -0.038340 0.043537 3.98569 0.30339 11.84048 -0.001708 0.004276 0.010474 6.89827 3.78321 20.48779 0.011904 -0.038340 0.043537 0.38046 5.25368 11.84048 -0.001708 0.004276 0.010474 3.11945 9.36341 18.15988 -0.011974 0.015177 -0.051166 3.60809 1.00625 14.13739 0.001531 0.013695 -0.015065 6.72469 4.41311 18.15988 -0.011974 0.015177 -0.051166 0.00286 5.95654 14.13739 0.001531 0.013695 -0.015065 2.06365 7.28855 18.92076 0.076776 0.003622 0.022985 5.17308 2.26504 12.73424 -0.044665 -0.019939 -0.002237 5.66888 2.33826 18.92076 0.076776 0.003622 0.022985 1.56785 7.21533 12.73424 -0.044665 -0.019939 -0.002237 1.14103 0.60449 16.59360 -0.002445 0.007253 0.006502 5.48337 8.74873 14.18982 0.003532 0.010419 0.009481 4.74626 5.55479 16.59360 -0.002445 0.007253 0.006502 1.87813 3.79843 14.18982 0.003532 0.010419 0.009481 1.85853 5.11293 16.62202 -0.000648 -0.012103 -0.000805 4.92856 4.61167 13.88237 -0.022632 -0.004580 0.006054 5.46377 0.16263 16.62202 -0.000648 -0.012103 -0.000805 1.32332 9.56197 13.88237 -0.022632 -0.004580 0.006054 0.56005 7.72733 15.89723 -0.014774 -0.031436 -0.025553 6.74705 1.87288 14.68012 -0.000862 -0.003238 0.015979 4.16529 2.77704 15.89723 -0.014774 -0.031436 -0.025553 3.14181 6.82318 14.68012 -0.000862 -0.003238 0.015979 1.24308 0.59843 20.66213 -0.015890 0.016523 -0.011095 1.21644 7.87466 21.98214 -0.014365 -0.020909 0.008871 4.84831 5.54872 20.66213 -0.015890 0.016523 -0.011095 4.82167 2.92437 21.98214 -0.014365 -0.020909 0.008871 1.73805 5.50845 20.74276 -0.008076 -0.030407 0.038015 1.81737 2.92538 21.97410 -0.033425 -0.001413 0.002674 5.34328 0.55816 20.74276 -0.008076 -0.030407 0.038015 5.42260 7.87568 21.97410 -0.033425 -0.001413 0.002674 3.35891 5.16026 23.13956 0.010001 -0.042883 0.012835 3.29208 3.39023 19.39151 -0.011780 0.003940 0.002678 6.96415 0.20996 23.13956 0.010001 -0.042883 0.012835 6.89731 8.34052 19.39151 -0.011780 0.003940 0.002678 0.94374 1.35848 17.17680 0.008012 -0.001660 -0.005794 5.82565 8.20405 13.36290 0.002181 -0.000562 -0.002649 4.54897 6.30877 17.17680 0.008012 -0.001660 -0.005794 2.22042 3.25376 13.36290 0.002181 -0.000562 -0.002649 1.87097 0.11091 17.01621 -0.006935 0.001975 0.003202 4.80803 9.38730 13.85299 0.009433 -0.013204 -0.013727 5.47621 5.06120 17.01621 -0.006935 0.001975 0.003202 1.20280 4.43700 13.85299 0.009433 -0.013204 -0.013727 1.13950 4.58078 16.23037 0.002186 0.003999 -0.007090 5.78071 5.13293 13.93810 0.017148 0.011372 -0.003467 4.74474 9.53108 16.23037 0.002186 0.003999 -0.007090 2.17547 0.18264 13.93810 0.017148 0.011372 -0.003467 1.50569 6.03283 16.57048 0.002089 -0.005786 0.000750 5.04163 3.84586 13.24874 0.000009 -0.010279 0.001545 5.11092 1.08253 16.57048 0.002089 -0.005786 0.000750 1.43639 8.79615 13.24874 0.000009 -0.010279 0.001545 1.46908 7.86658 15.54311 0.009316 0.012819 -0.001925 6.14385 1.98410 13.83880 -0.005083 0.000680 -0.014693 5.07431 2.91628 15.54311 0.009316 0.012819 -0.001925 2.53861 6.93440 13.83880 -0.005083 0.000680 -0.014693 0.21052 7.03517 15.19054 0.011391 0.024446 0.034068 0.37365 2.34019 14.46168 0.008422 0.009481 0.001435 3.81575 2.08488 15.19054 0.011391 0.024446 0.034068 3.97889 7.29048 14.46168 0.008422 0.009481 0.001435 1.09172 1.19211 19.86128 0.005112 -0.023271 0.022446 1.16556 6.94536 21.63179 0.003966 0.002268 0.006558 4.69696 6.14240 19.86128 0.005112 -0.023271 0.022446 4.77079 1.99507 21.63179 0.003966 0.002268 0.006558 2.06342 0.06835 20.46966 0.015432 -0.021415 -0.018555 2.05809 8.18543 21.54192 0.012068 0.027615 0.004445 5.66866 5.01864 20.46966 0.015432 -0.021415 -0.018555 5.66332 3.23513 21.54192 0.012068 0.027615 0.004445 0.92842 4.96188 20.53391 -0.006049 0.010846 -0.023074 0.96822 3.22332 21.54933 0.011957 -0.002101 0.015593 4.53366 0.01158 20.53391 -0.006049 0.010846 -0.023074 4.57346 8.17361 21.54933 0.011957 -0.002101 0.015593 1.90336 6.10055 19.93079 -0.008547 0.009752 -0.055221 1.82522 1.97452 21.69193 -0.001267 0.010965 0.010019 5.50860 1.15025 19.93079 -0.008547 0.009752 -0.055221 5.43046 6.92482 21.69193 -0.001267 0.010965 0.010019 2.72903 5.88825 23.28230 -0.020169 0.023387 0.009999 2.46655 3.18864 18.89067 0.006835 0.005929 -0.002655 6.33426 0.93796 23.28230 -0.020169 0.023387 0.009999 6.07178 8.13894 18.89067 0.006835 0.005929 -0.002655 -0.34486 9.49968 23.89101 -0.015234 0.035429 -0.034653 0.46838 8.00172 18.89221 -0.000641 0.011389 0.007308 3.26038 4.54939 23.89101 -0.015234 0.035429 -0.034653 4.07361 3.05143 18.89221 -0.000641 0.011389 0.007308 ----------------------------------------------------------------------------------- total drift: -0.000958 -0.000272 -0.002386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8097742912 eV energy without entropy= -504.8097742912 energy(sigma->0) = -504.80977429 d Force = 0.1648179E-02[ 0.132E-02, 0.198E-02] d Energy = 0.1699578E-02-0.514E-04 d Force =-0.2590592E+02[-0.259E+02,-0.259E+02] d Ewald =-0.2590592E+02 0.309E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001700 1 .order -0.001648 -0.001980 -0.001316 (g-gl).g = 0.101E-01 g.g = 0.101E-01 gl.gl = 0.123E-01 g(Force) = 0.101E-01 g(Stress)= 0.000E+00 ortho = 0.283E-03 gamma = 0.82096 trial = 0.19172 opt step = 0.38773 (harmonic = 0.57190) maximal distance =0.00918327 next E = -504.810502 (d E = -0.00243) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3108768E-02 (-0.1662185E+00) number of electron 320.0000022 magnetization augmentation part 24.2888454 magnetization free energy = -0.499466927404E+03 energy without entropy= -0.499466927404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3362744E-02 (-0.3726721E-02) number of electron 320.0000021 magnetization augmentation part 24.2873974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 0.8483 free energy = -0.499470290148E+03 energy without entropy= -0.499470290148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1454102E-03 (-0.9011227E-04) number of electron 320.0000021 magnetization augmentation part 24.2887011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2972 1.0582 1.5361 free energy = -0.499470144738E+03 energy without entropy= -0.499470144738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2712827E-04 (-0.6710357E-04) number of electron 320.0000021 magnetization augmentation part 24.2890170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 2.0476 0.9419 0.9419 free energy = -0.499470117610E+03 energy without entropy= -0.499470117610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1081280E-05 (-0.1303121E-04) number of electron 320.0000021 magnetization augmentation part 24.2889431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 2.5408 0.8828 0.9998 0.9998 free energy = -0.499470116528E+03 energy without entropy= -0.499470116528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7239985E-05 (-0.1679422E-05) number of electron 320.0000021 magnetization augmentation part 24.2889431 magnetization free energy = -0.499470123768E+03 energy without entropy= -0.499470123768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6470 2 -41.6470 3 -44.6153 4 -44.6153 5-100.0792 6 -96.0909 7-100.0792 8 -96.0909 9 -79.8477 10 -75.7492 11 -79.8477 12 -75.7492 13 -80.1892 14 -75.3780 15 -80.1892 16 -75.3780 17 -79.4035 18 -76.2092 19 -79.4035 20 -76.2092 21 -79.7673 22 -75.9899 23 -79.7673 24 -75.9899 25 -78.5449 26 -77.1344 27 -78.5449 28 -77.1344 29 -78.4588 30 -76.6763 31 -78.4588 32 -76.6763 33 -77.5416 34 -77.3186 35 -77.5416 36 -77.3186 37 -80.7709 38 -80.7172 39 -80.7709 40 -80.7172 41 -80.7327 42 -80.5720 43 -80.7327 44 -80.5720 45 -81.6229 46 -79.8793 47 -81.6229 48 -79.8793 49 -42.4942 50 -39.3849 51 -42.4942 52 -39.3849 53 -42.3051 54 -40.6449 55 -42.3051 56 -40.6449 57 -42.2925 58 -39.8997 59 -42.2925 60 -39.8997 61 -41.9688 62 -39.8199 63 -41.9688 64 -39.8199 65 -41.3978 66 -39.7306 67 -41.3978 68 -39.7306 69 -39.9559 70 -41.0412 71 -39.9559 72 -41.0412 73 -43.7391 74 -44.1853 75 -43.7391 76 -44.1853 77 -44.1423 78 -44.0868 79 -44.1423 80 -44.0868 81 -44.0808 82 -44.0789 83 -44.0808 84 -44.0789 85 -43.5142 86 -44.0379 87 -43.5142 88 -44.0379 89 -45.4485 90 -43.2626 91 -45.4485 92 -43.2626 93 -45.4531 94 -43.2294 95 -45.4531 96 -43.2294 E-fermi : -1.7072 XC(G=0): -4.2336 alpha+bet : -3.1374 Fermi energy: -1.7071859238 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288990 Edisp (eV): -5.34072 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 79344.56756 79777.26285-86303.39873 -390.07148 366.35360 337.27871 Hartree 84128.17774 84465.81878-78525.05842 -210.05948 176.03760 196.45960 E(xc) -1470.81964 -1470.13531 -1473.73640 -0.84959 1.02015 0.92584 Local ************************160463.84318 567.46652 -503.84371 -505.96596 n-local -843.07879 -834.90257 -857.43649 -2.68941 0.41516 1.13183 augment 207.45991 208.45858 219.93218 2.09235 -2.52417 -1.70077 Kinetic 6074.18585 6074.63172 6266.14490 34.33390 -37.29845 -29.08362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.76727 -6.58005 -5.86881 0.11038 -0.10780 -0.00385 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0.696E+01 0.503E+02 -.249E+03 -.769E+01 -.557E+02 0.255E+03 0.711E+00 0.542E+01 -.645E+01 -.488E-03 0.129E-03 -.709E-03 -.330E+02 0.218E+02 -.511E+01 0.393E+02 -.245E+02 0.111E+01 -.629E+01 0.267E+01 0.397E+01 -.333E-04 -.261E-04 0.372E-04 0.696E+01 0.503E+02 -.249E+03 -.769E+01 -.557E+02 0.255E+03 0.711E+00 0.542E+01 -.645E+01 -.488E-03 0.129E-03 -.709E-03 -.330E+02 0.218E+02 -.511E+01 0.393E+02 -.245E+02 0.111E+01 -.629E+01 0.267E+01 0.397E+01 -.333E-04 -.261E-04 0.372E-04 ----------------------------------------------------------------------------------------------- 0.478E+01 0.242E+02 0.159E+03 -.192E-12 -.391E-12 -.631E-12 -.480E+01 -.242E+02 -.159E+03 0.148E-01 -.633E-02 0.860E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.02905 9.74447 15.15118 0.005625 -0.009927 -0.007582 3.42382 4.79417 15.15118 0.005625 -0.009927 -0.007582 6.91918 9.14567 21.22506 0.004617 0.002277 -0.019628 3.31394 4.19538 21.22506 0.004617 0.002277 -0.019628 3.22855 8.20057 19.01029 0.023832 0.017925 -0.043898 3.88063 1.48647 12.66212 0.001024 -0.003007 0.003543 6.83379 3.25028 19.01029 0.023832 0.017925 -0.043898 0.27539 6.43676 12.66212 0.001024 -0.003007 0.003543 0.87276 2.46517 18.79753 -0.072349 -0.018124 0.016198 6.38717 7.35424 12.29230 0.013052 -0.007748 0.000255 4.47800 7.41547 18.79753 -0.072349 -0.018124 0.016198 2.78194 2.40394 12.29230 0.013052 -0.007748 0.000255 3.29123 8.73270 20.48783 0.010563 -0.031460 0.060577 3.98939 0.30209 11.84369 0.003888 -0.004301 0.009076 6.89646 3.78241 20.48783 0.010563 -0.031460 0.060577 0.38416 5.25238 11.84369 0.003888 -0.004301 0.009076 3.11973 9.36384 18.16052 -0.012366 0.023427 -0.052490 3.60974 1.00690 14.13866 0.003298 0.010829 0.010876 6.72496 4.41355 18.16052 -0.012366 0.023427 -0.052490 0.00450 5.95720 14.13866 0.003298 0.010829 0.010876 2.06308 7.28895 18.91932 0.064761 -0.000903 0.024959 5.17489 2.26415 12.73596 0.007222 0.009652 0.008738 5.66831 2.33866 18.91932 0.064761 -0.000903 0.024959 1.56965 7.21445 12.73596 0.007222 0.009652 0.008738 1.14270 0.60458 16.59370 -0.000947 0.004216 0.005736 5.48544 8.74700 14.18959 0.005605 0.008497 0.013859 4.74793 5.55488 16.59370 -0.000947 0.004216 0.005736 1.88020 3.79671 14.18959 0.005605 0.008497 0.013859 1.85953 5.11087 16.62212 -0.004891 -0.026777 -0.004833 4.92923 4.61408 13.88052 -0.039231 -0.035377 -0.006934 5.46477 0.16058 16.62212 -0.004891 -0.026777 -0.004833 1.32399 9.56437 13.88052 -0.039231 -0.035377 -0.006934 0.56155 7.72855 15.89730 0.009246 -0.027947 -0.035258 6.74821 1.87260 14.68325 0.005921 0.013710 -0.010281 4.16678 2.77826 15.89730 0.009246 -0.027947 -0.035258 3.14298 6.82290 14.68325 0.005921 0.013710 -0.010281 1.24129 0.59893 20.66261 -0.001158 0.010610 -0.017165 1.21435 7.87417 21.98147 0.006262 -0.013009 -0.000169 4.84653 5.54922 20.66261 -0.001158 0.010610 -0.017165 4.81959 2.92387 21.98147 0.006262 -0.013009 -0.000169 1.73611 5.50866 20.74122 -0.001474 -0.040652 0.061192 1.81618 2.92588 21.97369 -0.045031 -0.021796 -0.009089 5.34134 0.55836 20.74122 -0.001474 -0.040652 0.061192 5.42142 7.87618 21.97369 -0.045031 -0.021796 -0.009089 3.35525 5.16132 23.13940 -0.001601 -0.003008 -0.012977 3.29119 3.39053 19.39131 -0.021377 0.002949 -0.000231 6.96048 0.21102 23.13940 -0.001601 -0.003008 -0.012977 6.89642 8.34083 19.39131 -0.021377 0.002949 -0.000231 0.94471 1.35871 17.17635 0.007079 0.001232 -0.004233 5.82824 8.20209 13.36312 0.005308 -0.004793 -0.007788 4.54995 6.30901 17.17635 0.007079 0.001232 -0.004233 2.22301 3.25179 13.36312 0.005308 -0.004793 -0.007788 1.87269 0.11154 17.01698 -0.008243 0.002320 0.003061 4.81074 9.38492 13.85103 0.005247 -0.009512 -0.017950 5.47792 5.06183 17.01698 -0.008243 0.002320 0.003061 1.20551 4.43462 13.85103 0.005247 -0.009512 -0.017950 1.14045 4.58011 16.22809 0.009112 0.009161 -0.003263 5.78140 5.13388 13.93802 0.033163 0.021555 -0.004325 4.74569 9.53040 16.22809 0.009112 0.009161 -0.003263 2.17616 0.18359 13.93802 0.033163 0.021555 -0.004325 1.50779 6.03090 16.57173 -0.000789 0.002698 0.000834 5.04329 3.84697 13.24797 -0.002033 0.006801 0.014307 5.11303 1.08060 16.57173 -0.000789 0.002698 0.000834 1.43805 8.79727 13.24797 -0.002033 0.006801 0.014307 1.47220 7.86544 15.54481 -0.013852 0.009888 0.007191 6.14518 1.98406 13.84090 0.004808 -0.002363 0.000537 5.07743 2.91514 15.54481 -0.013852 0.009888 0.007191 2.53994 6.93435 13.84090 0.004808 -0.002363 0.000537 0.21247 7.03564 15.19087 0.010269 0.024700 0.034766 0.37551 2.33952 14.46400 -0.011095 -0.001680 0.007983 3.81771 2.08535 15.19087 0.010269 0.024700 0.034766 3.98075 7.28981 14.46400 -0.011095 -0.001680 0.007983 1.09023 1.19261 19.86145 0.004208 -0.024427 0.024693 1.16251 6.94512 21.63080 0.004478 0.002114 0.005827 4.69547 6.14291 19.86145 0.004208 -0.024427 0.024693 4.76775 1.99483 21.63080 0.004478 0.002114 0.005827 2.06184 0.06858 20.46998 0.003250 -0.014654 -0.015262 2.05643 8.18454 21.54029 -0.006661 0.021202 0.014794 5.66708 5.01887 20.46998 0.003250 -0.014654 -0.015262 5.66166 3.23425 21.54029 -0.006661 0.021202 0.014794 0.92682 4.96186 20.53335 -0.013893 0.007176 -0.027891 0.96669 3.22354 21.54869 0.021875 -0.004937 0.021335 4.53206 0.01156 20.53335 -0.013893 0.007176 -0.027891 4.57192 8.17383 21.54869 0.021875 -0.004937 0.021335 1.90141 6.10004 19.92978 -0.006493 0.021446 -0.073966 1.82401 1.97449 21.69109 -0.001417 0.033628 0.017382 5.50665 1.14974 19.92978 -0.006493 0.021446 -0.073966 5.42924 6.92478 21.69109 -0.001417 0.033628 0.017382 2.72768 5.89289 23.27748 -0.005122 0.005649 0.008467 2.46522 3.18889 18.89080 0.013320 0.007644 0.001119 6.33291 0.94260 23.27748 -0.005122 0.005649 0.008467 6.07046 8.13919 18.89080 0.013320 0.007644 0.001119 -0.35498 9.50313 23.89102 -0.019043 0.014261 -0.008709 0.46707 8.00236 18.89128 0.002035 0.010835 0.006617 3.25025 4.55283 23.89102 -0.019043 0.014261 -0.008709 4.07230 3.05207 18.89128 0.002035 0.010835 0.006617 ----------------------------------------------------------------------------------- total drift: -0.000614 -0.000131 -0.002704 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8108452461 eV energy without entropy= -504.8108452461 energy(sigma->0) = -504.81084525 d Force = 0.1007026E-02[ 0.668E-03, 0.135E-02] d Energy = 0.1070955E-02-0.639E-04 d Force =-0.2645548E+02[-0.264E+02,-0.265E+02] d Ewald =-0.2645548E+02 0.354E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1457122E-01 (-0.6645291E+00) number of electron 320.0000022 magnetization augmentation part 24.2902569 magnetization free energy = -0.499455545307E+03 energy without entropy= -0.499455545307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1340512E-01 (-0.1484726E-01) number of electron 320.0000022 magnetization augmentation part 24.2879708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8689 0.8689 free energy = -0.499468950425E+03 energy without entropy= -0.499468950425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5937508E-03 (-0.3620087E-03) number of electron 320.0000022 magnetization augmentation part 24.2901439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 1.0564 1.5443 free energy = -0.499468356674E+03 energy without entropy= -0.499468356674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1097116E-03 (-0.2589800E-03) number of electron 320.0000022 magnetization augmentation part 24.2906247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 2.0571 0.9497 0.9497 free energy = -0.499468246962E+03 energy without entropy= -0.499468246962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8037707E-05 (-0.5077954E-04) number of electron 320.0000022 magnetization augmentation part 24.2904652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.5316 1.0073 1.0073 0.8760 free energy = -0.499468238925E+03 energy without entropy= -0.499468238925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2239539E-04 (-0.6514240E-05) number of electron 320.0000022 magnetization augmentation part 24.2905207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 2.5252 1.2789 1.0472 1.0085 1.0085 free energy = -0.499468261320E+03 energy without entropy= -0.499468261320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8133735E-05 (-0.6886527E-06) number of electron 320.0000022 magnetization augmentation part 24.2905207 magnetization free energy = -0.499468269454E+03 energy without entropy= -0.499468269454E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6500 2 -41.6500 3 -44.6208 4 -44.6208 5-100.0812 6 -96.0892 7-100.0812 8 -96.0892 9 -79.8493 10 -75.7366 11 -79.8493 12 -75.7366 13 -80.2016 14 -75.3683 15 -80.2016 16 -75.3683 17 -79.4040 18 -76.2127 19 -79.4040 20 -76.2127 21 -79.7659 22 -76.0080 23 -79.7659 24 -76.0080 25 -78.5463 26 -77.1409 27 -78.5463 28 -77.1409 29 -78.4660 30 -76.6810 31 -78.4660 32 -76.6810 33 -77.5434 34 -77.3239 35 -77.5434 36 -77.3239 37 -80.7801 38 -80.7188 39 -80.7801 40 -80.7188 41 -80.7450 42 -80.5751 43 -80.7450 44 -80.5751 45 -81.6236 46 -79.8826 47 -81.6236 48 -79.8826 49 -42.4982 50 -39.3863 51 -42.4982 52 -39.3863 53 -42.3043 54 -40.6573 55 -42.3043 56 -40.6573 57 -42.2910 58 -39.9191 59 -42.2910 60 -39.9191 61 -41.9870 62 -39.8193 63 -41.9870 64 -39.8193 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----------------------------------------------------------------------------------------------- 0.521E+01 0.236E+02 0.159E+03 0.576E-12 -.309E-12 0.652E-13 -.521E+01 -.236E+02 -.159E+03 0.700E-02 -.534E-02 -.165E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.03286 9.74178 15.15222 0.008238 -0.010021 -0.008271 3.42763 4.79148 15.15222 0.008238 -0.010021 -0.008271 6.91622 9.14626 21.22512 0.004347 0.000941 -0.020557 3.31099 4.19597 21.22512 0.004347 0.000941 -0.020557 3.22667 8.20090 19.01081 0.021581 0.009577 -0.079773 3.88736 1.48522 12.66654 -0.105318 -0.049034 -0.058199 6.83191 3.25061 19.01081 0.021581 0.009577 -0.079773 0.28212 6.43552 12.66654 -0.105318 -0.049034 -0.058199 0.87036 2.46535 18.79865 -0.042972 -0.030403 0.017880 6.39382 7.35090 12.29190 0.003953 0.009789 0.010369 4.47560 7.41564 18.79865 -0.042972 -0.030403 0.017880 2.78859 2.40061 12.29190 0.003953 0.009789 0.010369 3.28761 8.73109 20.48789 0.007442 -0.017857 0.094719 3.99679 0.29948 11.85010 0.015501 -0.021868 0.006282 6.89284 3.78079 20.48789 0.007442 -0.017857 0.094719 0.39155 5.24978 11.85010 0.015501 -0.021868 0.006282 3.12028 9.36471 18.16181 -0.013083 0.039966 -0.054998 3.61303 1.00821 14.14119 0.006639 0.004928 0.063635 6.72551 4.41442 18.16181 -0.013083 0.039966 -0.054998 0.00780 5.95851 14.14119 0.006639 0.004928 0.063635 2.06193 7.28975 18.91644 0.040732 -0.009707 0.028482 5.17850 2.26239 12.73939 0.112993 0.069763 0.031205 5.66716 2.33945 18.91644 0.040732 -0.009707 0.028482 1.57326 7.21268 12.73939 0.112993 0.069763 0.031205 1.14603 0.60477 16.59392 0.002430 -0.001573 0.004262 5.48958 8.74355 14.18914 0.009641 0.004763 0.022925 4.75127 5.55506 16.59392 0.002430 -0.001573 0.004262 1.88435 3.79326 14.18914 0.009641 0.004763 0.022925 1.86152 5.10676 16.62232 -0.013998 -0.056556 -0.013580 4.93056 4.61889 13.87682 -0.072477 -0.097039 -0.033370 5.46676 0.15646 16.62232 -0.013998 -0.056556 -0.013580 1.32533 9.56919 13.87682 -0.072477 -0.097039 -0.033370 0.56453 7.73099 15.89744 0.058313 -0.021558 -0.054701 6.75054 1.87204 14.68950 0.019638 0.047389 -0.062571 4.16977 2.78070 15.89744 0.058313 -0.021558 -0.054701 3.14531 6.82234 14.68950 0.019638 0.047389 -0.062571 1.23773 0.59993 20.66357 0.027943 -0.001342 -0.029151 1.21018 7.87319 21.98013 0.047311 0.002807 -0.018185 4.84296 5.55022 20.66357 0.027943 -0.001342 -0.029151 4.81541 2.92289 21.98013 0.047311 0.002807 -0.018185 1.73222 5.50907 20.73813 0.011772 -0.061253 0.108122 1.81381 2.92689 21.97285 -0.068300 -0.062238 -0.032414 5.33746 0.55878 20.73813 0.011772 -0.061253 0.108122 5.41905 7.87718 21.97285 -0.068300 -0.062238 -0.032414 3.34791 5.16345 23.13909 -0.026968 0.076679 -0.059493 3.28942 3.39114 19.39092 -0.040471 0.000980 -0.006195 6.95315 0.21315 23.13909 -0.026968 0.076679 -0.059493 6.89465 8.34144 19.39092 -0.040471 0.000980 -0.006195 0.94667 1.35918 17.17546 0.005225 0.006892 -0.001213 5.83342 8.19816 13.36354 0.011545 -0.013225 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0.025159 0.036180 0.37923 2.33818 14.46864 -0.050006 -0.023742 0.021089 3.82162 2.08629 15.19152 0.007956 0.025159 0.036180 3.98446 7.28847 14.46864 -0.050006 -0.023742 0.021089 1.08725 1.19363 19.86181 0.002397 -0.026761 0.029162 1.15643 6.94464 21.62883 0.005526 0.001911 0.004401 4.69248 6.14392 19.86181 0.002397 -0.026761 0.029162 4.76166 1.99435 21.62883 0.005526 0.001911 0.004401 2.05868 0.06904 20.47063 -0.021009 -0.001206 -0.008682 2.05311 8.18276 21.53703 -0.043876 0.008592 0.035467 5.66392 5.01933 20.47063 -0.021009 -0.001206 -0.008682 5.65835 3.23247 21.53703 -0.043876 0.008592 0.035467 0.92363 4.96181 20.53225 -0.029573 -0.000199 -0.037480 0.96362 3.22398 21.54740 0.041710 -0.010594 0.032809 4.52886 0.01152 20.53225 -0.029573 -0.000199 -0.037480 4.56885 8.17428 21.54740 0.041710 -0.010594 0.032809 1.89751 6.09903 19.92776 -0.002310 0.045131 -0.111943 1.82157 1.97442 21.68940 -0.001708 0.078564 0.032054 5.50275 1.14873 19.92776 -0.002310 0.045131 -0.111943 5.42681 6.92471 21.68940 -0.001708 0.078564 0.032054 2.72498 5.90218 23.26785 0.027955 -0.034566 0.005659 2.46257 3.18939 18.89106 0.026343 0.011051 0.008630 6.33022 0.95188 23.26785 0.027955 -0.034566 0.005659 6.06780 8.13968 18.89106 0.026343 0.011051 0.008630 -0.37524 9.51001 23.89103 -0.027497 -0.023438 0.038133 0.46445 8.00364 18.88942 0.007325 0.009753 0.005276 3.23000 4.55972 23.89103 -0.027497 -0.023438 0.038133 4.06968 3.05334 18.88942 0.007325 0.009753 0.005276 ----------------------------------------------------------------------------------- total drift: 0.000196 0.000575 -0.002691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8109595781 eV energy without entropy= -504.8109595781 energy(sigma->0) = -504.81095958 d Force =-0.1180525E-04[-0.136E-02, 0.134E-02] d Energy = 0.1143320E-03-0.126E-03 d Force =-0.5281979E+02[-0.528E+02,-0.529E+02] d Ewald =-0.5281981E+02 0.212E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1941989E-02 (-0.1686371E+00) number of electron 320.0000021 magnetization augmentation part 24.2897622 magnetization free energy = -0.499466319332E+03 energy without entropy= -0.499466319332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3413130E-02 (-0.3786131E-02) number of electron 320.0000021 magnetization augmentation part 24.2917907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8055 0.8055 free energy = -0.499469732462E+03 energy without entropy= -0.499469732462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1404226E-03 (-0.9203952E-04) number of electron 320.0000021 magnetization augmentation part 24.2900686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.0866 1.4875 free energy = -0.499469592039E+03 energy without entropy= -0.499469592039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3238278E-04 (-0.7284260E-04) number of electron 320.0000021 magnetization augmentation part 24.2895929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 2.0174 0.9381 0.9381 free energy = -0.499469559657E+03 energy without entropy= -0.499469559657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2594978E-05 (-0.1402744E-04) number of electron 320.0000021 magnetization augmentation part 24.2896593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.5590 0.9022 0.9880 0.9880 free energy = -0.499469557062E+03 energy without entropy= -0.499469557062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4800015E-05 (-0.1877702E-05) number of electron 320.0000021 magnetization augmentation part 24.2896593 magnetization free energy = -0.499469561862E+03 energy without entropy= -0.499469561862E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6495 2 -41.6495 3 -44.6193 4 -44.6193 5-100.0820 6 -96.0916 7-100.0820 8 -96.0916 9 -79.8500 10 -75.7432 11 -79.8500 12 -75.7432 13 -80.1968 14 -75.3741 15 -80.1968 16 -75.3741 17 -79.4052 18 -76.2123 19 -79.4052 20 -76.2123 21 -79.7681 22 -76.0001 23 -79.7681 24 -76.0001 25 -78.5468 26 -77.1388 27 -78.5468 28 -77.1388 29 -78.4633 30 -76.6795 31 -78.4633 32 -76.6795 33 -77.5436 34 -77.3219 35 -77.5436 36 -77.3219 37 -80.7766 38 -80.7189 39 -80.7766 40 -80.7189 41 -80.7406 42 -80.5748 43 -80.7406 44 -80.5748 45 -81.6233 46 -79.8824 47 -81.6233 48 -79.8824 49 -42.4969 50 -39.3868 51 -42.4969 52 -39.3868 53 -42.3060 54 -40.6515 55 -42.3060 56 -40.6515 57 -42.2931 58 -39.9108 59 -42.2931 60 -39.9108 61 -41.9781 62 -39.8202 63 -41.9781 64 -39.8202 65 -41.3945 66 -39.7288 67 -41.3945 68 -39.7288 69 -39.9558 70 -41.0382 71 -39.9558 72 -41.0382 73 -43.7418 74 -44.1900 75 -43.7418 76 -44.1900 77 -44.1450 78 -44.0814 79 -44.1450 80 -44.0814 81 -44.0931 82 -44.0800 83 -44.0931 84 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-1.69891 Kinetic 6074.39082 6074.76781 6266.19613 34.11859 -37.27698 -29.03492 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77023 -6.58626 -5.87088 0.11166 -0.10648 -0.00389 ------------------------------------------------------------------------------------- Total 3.25405 1.12206 -2.73595 0.41015 -0.01086 -0.94248 in kB 2.80890 0.96856 -2.36168 0.35405 -0.00938 -0.81355 external pressure = 0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion 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----------------------------------------------------------------------------------- 7.03094 9.74314 15.15170 0.006826 -0.010002 -0.007939 3.42570 4.79284 15.15170 0.006826 -0.010002 -0.007939 6.91772 9.14596 21.22509 0.004699 0.001636 -0.019439 3.31248 4.19567 21.22509 0.004699 0.001636 -0.019439 3.22762 8.20074 19.01055 0.022921 0.013910 -0.061948 3.88396 1.48585 12.66431 -0.051598 -0.025585 -0.027217 6.83285 3.25044 19.01055 0.022921 0.013910 -0.061948 0.27873 6.43615 12.66431 -0.051598 -0.025585 -0.027217 0.87157 2.46526 18.79809 -0.058857 -0.023824 0.017361 6.39047 7.35258 12.29210 0.009680 0.000352 0.005227 4.47681 7.41555 18.79809 -0.058857 -0.023824 0.017361 2.78523 2.40229 12.29210 0.009680 0.000352 0.005227 3.28944 8.73190 20.48786 0.008504 -0.024994 0.077251 3.99306 0.30080 11.84687 0.011007 -0.013260 0.008997 6.89467 3.78161 20.48786 0.008504 -0.024994 0.077251 0.38782 5.25109 11.84687 0.011007 -0.013260 0.008997 3.12000 9.36427 18.16116 -0.012594 0.031469 -0.053266 3.61137 1.00755 14.13991 0.005534 0.008185 0.036894 6.72524 4.41398 18.16116 -0.012594 0.031469 -0.053266 0.00614 5.95785 14.13991 0.005534 0.008185 0.036894 2.06251 7.28935 18.91789 0.052793 -0.004973 0.026020 5.17668 2.26328 12.73766 0.059640 0.038455 0.020650 5.66774 2.33905 18.91789 0.052793 -0.004973 0.026020 1.57144 7.21357 12.73766 0.059640 0.038455 0.020650 1.14435 0.60468 16.59381 0.002051 0.000918 0.005127 5.48749 8.74529 14.18937 0.009152 0.005212 0.018421 4.74958 5.55497 16.59381 0.002051 0.000918 0.005127 1.88226 3.79500 14.18937 0.009152 0.005212 0.018421 1.86052 5.10883 16.62222 -0.008813 -0.043378 -0.009177 4.92989 4.61647 13.87869 -0.054928 -0.064120 -0.020607 5.46575 0.15854 16.62222 -0.008813 -0.043378 -0.009177 1.32465 9.56676 13.87869 -0.054928 -0.064120 -0.020607 0.56303 7.72976 15.89737 0.034544 -0.023823 -0.044756 6.74937 1.87232 14.68635 0.014184 0.030391 -0.033677 4.16826 2.77946 15.89737 0.034544 -0.023823 -0.044756 3.14413 6.82262 14.68635 0.014184 0.030391 -0.033677 1.23952 0.59942 20.66309 0.011699 0.005394 -0.023142 1.21228 7.87368 21.98080 0.025251 -0.005937 -0.009715 4.84476 5.54972 20.66309 0.011699 0.005394 -0.023142 4.81752 2.92339 21.98080 0.025251 -0.005937 -0.009715 1.73418 5.50886 20.73969 0.003600 -0.050750 0.082958 1.81501 2.92638 21.97327 -0.057622 -0.041320 -0.021301 5.33942 0.55857 20.73969 0.003600 -0.050750 0.082958 5.42024 7.87668 21.97327 -0.057622 -0.041320 -0.021301 3.35161 5.16237 23.13925 -0.015530 0.037538 -0.038002 3.29031 3.39083 19.39112 -0.031641 0.002085 -0.003289 6.95685 0.21208 23.13925 -0.015530 0.037538 -0.038002 6.89555 8.34113 19.39112 -0.031641 0.002085 -0.003289 0.94568 1.35895 17.17591 0.006197 0.004013 -0.002810 5.83081 8.20014 13.36333 0.008394 -0.008949 -0.012862 4.55092 6.30924 17.17591 0.006197 0.004013 -0.002810 2.22558 3.24984 13.36333 0.008394 -0.008949 -0.012862 1.87439 0.11216 17.01774 -0.009807 0.002880 0.002726 4.81343 9.38256 13.84909 0.000850 -0.005656 -0.022363 5.47962 5.06246 17.01774 -0.009807 0.002880 0.002726 1.20819 4.43226 13.84909 0.000850 -0.005656 -0.022363 1.14140 4.57944 16.22583 0.016290 0.014463 0.000643 5.78208 5.13482 13.93795 0.048869 0.031432 -0.005170 4.74663 9.52974 16.22583 0.016290 0.014463 0.000643 2.17684 0.18453 13.93795 0.048869 0.031432 -0.005170 1.50988 6.02899 16.57296 -0.003700 0.011410 0.000869 5.04493 3.84808 13.24720 -0.004031 0.023709 0.026706 5.11511 1.07869 16.57296 -0.003700 0.011410 0.000869 1.43969 8.79838 13.24720 -0.004031 0.023709 0.026706 1.47529 7.86431 15.54649 -0.037330 0.007059 0.016247 6.14650 1.98401 13.84297 0.014296 -0.005359 0.015291 5.08052 2.91402 15.54649 -0.037330 0.007059 0.016247 2.54126 6.93430 13.84297 0.014296 -0.005359 0.015291 0.21441 7.03611 15.19119 0.009103 0.024863 0.035402 0.37735 2.33885 14.46630 -0.030371 -0.012721 0.014542 3.81964 2.08581 15.19119 0.009103 0.024863 0.035402 3.98259 7.28915 14.46630 -0.030371 -0.012721 0.014542 1.08875 1.19312 19.86163 0.003299 -0.025648 0.026882 1.15950 6.94488 21.62982 0.004925 0.002321 0.005333 4.69399 6.14341 19.86163 0.003299 -0.025648 0.026882 4.76473 1.99459 21.62982 0.004925 0.002321 0.005333 2.06028 0.06880 20.47030 -0.008564 -0.008196 -0.012003 2.05479 8.18366 21.53867 -0.025088 0.014988 0.025140 5.66551 5.01910 20.47030 -0.008564 -0.008196 -0.012003 5.66002 3.23336 21.53867 -0.025088 0.014988 0.025140 0.92524 4.96183 20.53281 -0.021492 0.003704 -0.032695 0.96517 3.22376 21.54805 0.031872 -0.007862 0.027173 4.53047 0.01154 20.53281 -0.021492 0.003704 -0.032695 4.57040 8.17405 21.54805 0.031872 -0.007862 0.027173 1.89948 6.09954 19.92878 -0.004581 0.033067 -0.092707 1.82280 1.97445 21.69025 -0.001613 0.055844 0.024768 5.50472 1.14924 19.92878 -0.004581 0.033067 -0.092707 5.42804 6.92475 21.69025 -0.001613 0.055844 0.024768 2.72634 5.89750 23.27271 0.010995 -0.013660 0.007261 2.46391 3.18914 18.89093 0.019887 0.009357 0.004818 6.33158 0.94720 23.27271 0.010995 -0.013660 0.007261 6.06914 8.13943 18.89093 0.019887 0.009357 0.004818 -0.36502 9.50654 23.89102 -0.023603 -0.004941 0.015597 0.46577 8.00299 18.89036 0.004699 0.010299 0.005784 3.24021 4.55624 23.89102 -0.023603 -0.004941 0.015597 4.07101 3.05270 18.89036 0.004699 0.010299 0.005784 ----------------------------------------------------------------------------------- total drift: 0.001018 -0.000405 0.000995 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8112608672 eV energy without entropy= -504.8112608672 energy(sigma->0) = -504.81126087 d Force = 0.2695411E-03[-0.147E-03, 0.686E-03] d Energy = 0.3012891E-03-0.317E-04 d Force = 0.2662591E+02[ 0.266E+02, 0.266E+02] d Ewald = 0.2662591E+02-0.287E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4651692E-02 (-0.2917454E+00) number of electron 320.0000022 magnetization augmentation part 24.2915759 magnetization free energy = -0.499464905370E+03 energy without entropy= -0.499464905370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5810802E-02 (-0.6367344E-02) number of electron 320.0000022 magnetization augmentation part 24.2903103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 0.8438 free energy = -0.499470716172E+03 energy without entropy= -0.499470716172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2735006E-03 (-0.1462497E-03) number of electron 320.0000022 magnetization augmentation part 24.2913803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 0.9950 1.6805 free energy = -0.499470442671E+03 energy without entropy= -0.499470442671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5679646E-04 (-0.1415520E-03) number of electron 320.0000022 magnetization augmentation part 24.2917093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 2.0498 0.9275 0.9275 free energy = -0.499470385875E+03 energy without entropy= -0.499470385875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1668910E-04 (-0.2867183E-04) number of electron 320.0000022 magnetization augmentation part 24.2915369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.5078 0.9904 0.9904 0.8754 free energy = -0.499470369186E+03 energy without entropy= -0.499470369186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6315960E-05 (-0.3847963E-05) number of electron 320.0000022 magnetization augmentation part 24.2915369 magnetization free energy = -0.499470375502E+03 energy without entropy= -0.499470375502E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6202 4 -44.6202 5-100.0828 6 -96.0918 7-100.0828 8 -96.0918 9 -79.8529 10 -75.7443 11 -79.8529 12 -75.7443 13 -80.1932 14 -75.3760 15 -80.1932 16 -75.3760 17 -79.4110 18 -76.2148 19 -79.4110 20 -76.2148 21 -79.7697 22 -76.0010 23 -79.7697 24 -76.0010 25 -78.5494 26 -77.1425 27 -78.5494 28 -77.1425 29 -78.4694 30 -76.6803 31 -78.4694 32 -76.6803 33 -77.5485 34 -77.3245 35 -77.5485 36 -77.3245 37 -80.7800 38 -80.7162 39 -80.7800 40 -80.7162 41 -80.7386 42 -80.5741 43 -80.7386 44 -80.5741 45 -81.6207 46 -79.8869 47 -81.6207 48 -79.8869 49 -42.5027 50 -39.3866 51 -42.5027 52 -39.3866 53 -42.3087 54 -40.6589 55 -42.3087 56 -40.6589 57 -42.2999 58 -39.9043 59 -42.2999 60 -39.9043 61 -41.9860 62 -39.8277 63 -41.9860 64 -39.8277 65 -41.4015 66 -39.7272 67 -41.4015 68 -39.7272 69 -39.9655 70 -41.0415 71 -39.9655 72 -41.0415 73 -43.7487 74 -44.1908 75 -43.7487 76 -44.1908 77 -44.1450 78 -44.0755 79 -44.1450 80 -44.0755 81 -44.0946 82 -44.0839 83 -44.0946 84 -44.0839 85 -43.5178 86 -44.0391 87 -43.5178 88 -44.0391 89 -45.4359 90 -43.2704 91 -45.4359 92 -43.2704 93 -45.4587 94 -43.2361 95 -45.4587 96 -43.2361 E-fermi : -1.7122 XC(G=0): -4.2329 alpha+bet : -3.1374 Fermi energy: -1.7122152190 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5425 2.00000 2 -28.5244 2.00000 3 -26.3209 2.00000 4 -26.3104 2.00000 5 -25.7322 2.00000 6 -25.6353 2.00000 7 -25.5446 2.00000 8 -25.4584 2.00000 9 -25.4255 2.00000 10 -25.1944 2.00000 11 -25.0776 2.00000 12 -25.0256 2.00000 13 -24.6222 2.00000 14 -24.6124 2.00000 15 -24.5267 2.00000 16 -24.5048 2.00000 17 -24.3963 2.00000 18 -24.3738 2.00000 19 -24.3323 2.00000 20 -24.3216 2.00000 21 -24.1542 2.00000 22 -24.0567 2.00000 23 -23.3215 2.00000 24 -23.2947 2.00000 25 -23.1908 2.00000 26 -23.1865 2.00000 27 -22.1740 2.00000 28 -22.1731 2.00000 29 -21.8547 2.00000 30 -21.8492 2.00000 31 -21.6871 2.00000 32 -21.6070 2.00000 33 -21.3516 2.00000 34 -21.2371 2.00000 35 -20.4473 2.00000 36 -20.3774 2.00000 37 -20.3627 2.00000 38 -20.3291 2.00000 39 -20.1727 2.00000 40 -20.1064 2.00000 41 -14.8391 2.00000 42 -14.4496 2.00000 43 -14.1745 2.00000 44 -14.1519 2.00000 45 -13.8750 2.00000 46 -13.7470 2.00000 47 -13.4904 2.00000 48 -13.1431 2.00000 49 -12.9570 2.00000 50 -12.8421 2.00000 51 -12.8294 2.00000 52 -12.8253 2.00000 53 -12.6011 2.00000 54 -12.5720 2.00000 55 -12.0458 2.00000 56 -11.8514 2.00000 57 -11.7921 2.00000 58 -11.6553 2.00000 59 -11.6103 2.00000 60 -11.3181 2.00000 61 -11.2864 2.00000 62 -11.2257 2.00000 63 -11.0548 2.00000 64 -10.8951 2.00000 65 -10.8243 2.00000 66 -10.7441 2.00000 67 -10.7219 2.00000 68 -10.7028 2.00000 69 -10.5922 2.00000 70 -10.5041 2.00000 71 -10.3927 2.00000 72 -10.2721 2.00000 73 -10.1822 2.00000 74 -10.0755 2.00000 75 -10.0367 2.00000 76 -10.0336 2.00000 77 -10.0107 2.00000 78 -9.7595 2.00000 79 -9.7435 2.00000 80 -9.7393 2.00000 81 -9.7347 2.00000 82 -9.6305 2.00000 83 -9.6272 2.00000 84 -9.5141 2.00000 85 -9.1736 2.00000 86 -8.8870 2.00000 87 -8.7717 2.00000 88 -8.6830 2.00000 89 -8.5126 2.00000 90 -8.4923 2.00000 91 -8.4807 2.00000 92 -8.3604 2.00000 93 -8.3583 2.00000 94 -8.3103 2.00000 95 -8.2316 2.00000 96 -8.2165 2.00000 97 -8.1178 2.00000 98 -8.0912 2.00000 99 -7.9810 2.00000 100 -7.9721 2.00000 101 -7.9202 2.00000 102 -7.9079 2.00000 103 -7.9034 2.00000 104 -7.8981 2.00000 105 -7.8418 2.00000 106 -7.8302 2.00000 107 -7.7574 2.00000 108 -7.7504 2.00000 109 -7.7270 2.00000 110 -7.5326 2.00000 111 -7.5305 2.00000 112 -7.5027 2.00000 113 -7.4693 2.00000 114 -7.3324 2.00000 115 -7.2025 2.00000 116 -6.9711 2.00000 117 -6.8435 2.00000 118 -6.8176 2.00000 119 -6.8135 2.00000 120 -6.7700 2.00000 121 -6.7049 2.00000 122 -6.6701 2.00000 123 -6.5389 2.00000 124 -6.5253 2.00000 125 -6.3585 2.00000 126 -6.3536 2.00000 127 -6.2525 2.00000 128 -6.2336 2.00000 129 -6.1876 2.00000 130 -6.1087 2.00000 131 -6.0447 2.00000 132 -5.9860 2.00000 133 -5.3855 2.00000 134 -5.3525 2.00000 135 -5.3387 2.00000 136 -5.2353 2.00000 137 -5.0844 2.00000 138 -5.0208 2.00000 139 -4.8951 2.00000 140 -4.7860 2.00000 141 -4.5450 2.00000 142 -4.5286 2.00000 143 -4.4801 2.00000 144 -4.3247 2.00000 145 -4.3165 2.00000 146 -4.2171 2.00000 147 -3.9781 2.00000 148 -3.9564 2.00000 149 -3.8672 2.00000 150 -3.8623 2.00000 151 -3.7649 2.00000 152 -3.7421 2.00000 153 -3.5862 2.00000 154 -3.4600 2.00000 155 -2.5094 2.00000 156 -2.4538 2.00000 157 -2.3058 2.00000 158 -2.2032 2.00000 159 -2.0064 2.00000 160 -1.9879 2.00000 161 -1.4567 0.00000 162 -0.2263 0.00000 163 0.0297 0.00000 164 0.4342 0.00000 165 1.0402 0.00000 166 1.2654 0.00000 167 1.6090 0.00000 168 1.8507 0.00000 169 1.9712 0.00000 170 2.0051 0.00000 171 2.0316 0.00000 172 2.3099 0.00000 173 2.4777 0.00000 174 2.4820 0.00000 175 2.6835 0.00000 176 2.8006 0.00000 177 2.9010 0.00000 178 2.9397 0.00000 179 2.9718 0.00000 180 3.0327 0.00000 181 3.0376 0.00000 182 3.1886 0.00000 183 3.2614 0.00000 184 3.3125 0.00000 185 3.4731 0.00000 186 3.4849 0.00000 187 3.5181 0.00000 188 3.7303 0.00000 189 3.7343 0.00000 190 3.7905 0.00000 191 3.8424 0.00000 192 3.9546 0.00000 193 4.1288 0.00000 194 4.1318 0.00000 195 4.1615 0.00000 196 4.2184 0.00000 197 4.2515 0.00000 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0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288986 Edisp (eV): -5.34309 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 79404.70319 79837.76586-86363.92016 -388.79243 363.73204 338.91596 Hartree 84186.87355 84523.74875-78583.20378 -210.40817 174.62015 197.68759 E(xc) -1470.88018 -1470.20311 -1473.78789 -0.84313 1.01526 0.92927 Local ************************160582.60641 566.87061 -499.86220 -508.72836 n-local -843.05783 -834.87409 -857.51082 -2.64434 0.36501 1.10431 augment 207.50689 208.47520 219.93946 2.07926 -2.52175 -1.70365 Kinetic 6074.82218 6074.90526 6266.27907 34.02258 -37.13844 -29.06250 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.77446 -6.59370 -5.87367 0.11296 -0.10534 -0.00368 ------------------------------------------------------------------------------------- Total 3.52113 1.29053 -2.73272 0.39734 0.10473 -0.86105 in kB 3.03944 1.11399 -2.35889 0.34299 0.09040 -0.74326 external pressure = 0.60 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 ----------------------------------------------------------------------------------------------- 0.395E+01 0.721E+00 0.146E+03 -.323E+01 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0.826E+01 0.500E+02 -.249E+03 -.913E+01 -.554E+02 0.256E+03 0.844E+00 0.539E+01 -.648E+01 -.650E-03 0.154E-03 -.215E-03 -.330E+02 0.217E+02 -.497E+01 0.393E+02 -.244E+02 0.966E+00 -.628E+01 0.266E+01 0.399E+01 -.904E-04 -.333E-04 -.585E-03 0.826E+01 0.500E+02 -.249E+03 -.913E+01 -.554E+02 0.256E+03 0.844E+00 0.539E+01 -.648E+01 -.650E-03 0.154E-03 -.215E-03 -.330E+02 0.217E+02 -.497E+01 0.393E+02 -.244E+02 0.966E+00 -.628E+01 0.266E+01 0.399E+01 -.904E-04 -.333E-04 -.585E-03 ----------------------------------------------------------------------------------------------- 0.528E+01 0.231E+02 0.159E+03 -.782E-13 -.295E-12 -.206E-11 -.530E+01 -.231E+02 -.159E+03 0.144E-01 -.220E-01 -.589E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.03350 9.74127 15.15228 0.006389 -0.006510 -0.009054 3.42826 4.79097 15.15228 0.006389 -0.006510 -0.009054 6.91585 9.14637 21.22490 0.002074 0.000795 -0.015752 3.31061 4.19607 21.22490 0.002074 0.000795 -0.015752 3.22667 8.20111 19.01015 0.012378 0.026058 -0.031013 3.88773 1.48474 12.66686 -0.048288 -0.020587 -0.031406 6.83190 3.25082 19.01015 0.012378 0.026058 -0.031013 0.28249 6.43503 12.66686 -0.048288 -0.020587 -0.031406 0.86931 2.46509 18.79901 -0.013365 -0.032839 0.004409 6.39491 7.35042 12.29190 -0.012104 0.017294 0.004131 4.47455 7.41538 18.79901 -0.013365 -0.032839 0.004409 2.78968 2.40012 12.29190 -0.012104 0.017294 0.004131 3.28718 8.73055 20.48882 0.005149 -0.014826 0.054791 3.99800 0.29895 11.85114 0.012604 -0.034090 -0.003147 6.89242 3.78026 20.48882 0.005149 -0.014826 0.054791 0.39276 5.24924 11.85114 0.012604 -0.034090 -0.003147 3.12021 9.36521 18.16136 -0.010528 0.030911 -0.045730 3.61358 1.00850 14.14200 -0.002582 -0.001919 0.051565 6.72545 4.41492 18.16136 -0.010528 0.030911 -0.045730 0.00835 5.95880 14.14200 -0.002582 -0.001919 0.051565 2.06239 7.28980 18.91633 0.013962 -0.017611 0.021575 5.17974 2.26259 12.74014 0.076156 0.044826 0.025058 5.66762 2.33951 18.91633 0.013962 -0.017611 0.021575 1.57450 7.21288 12.74014 0.076156 0.044826 0.025058 1.14654 0.60481 16.59401 -0.002774 -0.001382 -0.000463 5.49030 8.74311 14.18929 0.008827 0.001324 0.008416 4.75178 5.55510 16.59401 -0.002774 -0.001382 -0.000463 1.88506 3.79281 14.18929 0.008827 0.001324 0.008416 1.86171 5.10564 16.62224 -0.001686 -0.019168 -0.002797 4.93010 4.61884 13.87604 -0.024778 -0.035900 -0.006892 5.46695 0.15535 16.62224 -0.001686 -0.019168 -0.002797 1.32487 9.56913 13.87604 -0.024778 -0.035900 -0.006892 0.56538 7.73106 15.89692 0.032584 -0.010568 -0.021920 6.75105 1.87232 14.69002 0.003966 0.028197 -0.042648 4.17061 2.78077 15.89692 0.032584 -0.010568 -0.021920 3.14582 6.82262 14.69002 0.003966 0.028197 -0.042648 1.23734 0.60014 20.66343 0.028349 -0.015484 -0.015708 1.20987 7.87297 21.97981 0.027749 0.005530 -0.007686 4.84258 5.55043 20.66343 0.028349 -0.015484 -0.015708 4.81511 2.92268 21.97981 0.027749 0.005530 -0.007686 1.73170 5.50853 20.73867 0.016883 -0.020506 0.045162 1.81278 2.92654 21.97248 -0.029217 -0.031508 -0.003530 5.33693 0.55824 20.73867 0.016883 -0.020506 0.045162 5.41802 7.87684 21.97248 -0.029217 -0.031508 -0.003530 3.34666 5.16421 23.13859 -0.017742 0.040113 -0.034256 3.28878 3.39126 19.39083 -0.013049 0.000021 -0.002867 6.95189 0.21391 23.13859 -0.017742 0.040113 -0.034256 6.89402 8.34155 19.39083 -0.013049 0.000021 -0.002867 0.94703 1.35930 17.17530 0.004452 0.008634 -0.000140 5.83428 8.19747 13.36345 0.009522 -0.008429 -0.008118 4.55226 6.30960 17.17530 0.004452 0.008634 -0.000140 2.22904 3.24718 13.36345 0.009522 -0.008429 -0.008118 1.87650 0.11301 17.01877 -0.007044 0.000629 0.004807 4.81696 9.37939 13.84627 0.000413 -0.004436 -0.023207 5.48173 5.06331 17.01877 -0.007044 0.000629 0.004807 1.21173 4.42910 13.84627 0.000413 -0.004436 -0.023207 1.14283 4.57874 16.22288 0.003883 0.004841 -0.006787 5.78356 5.13644 13.93780 0.021236 0.015286 -0.006719 4.74807 9.52903 16.22288 0.003883 0.004841 -0.006787 2.17832 0.18614 13.93780 0.021236 0.015286 -0.006719 1.51257 6.02662 16.57458 0.001747 -0.001540 0.001888 5.04704 3.84982 13.24652 -0.004148 0.012377 0.017623 5.11780 1.07632 16.57458 0.001747 -0.001540 0.001888 1.44180 8.80011 13.24652 -0.004148 0.012377 0.017623 1.47890 7.86291 15.54890 -0.030230 0.007531 0.010715 6.14840 1.98389 13.84588 0.017453 -0.005401 0.019859 5.08414 2.91262 15.54890 -0.030230 0.007531 0.010715 2.54316 6.93418 13.84588 0.017453 -0.005401 0.019859 0.21706 7.03701 15.19203 0.004040 0.014217 0.022440 0.37941 2.33783 14.46949 -0.027384 -0.010492 0.013722 3.82230 2.08672 15.19203 0.004040 0.014217 0.022440 3.98464 7.28813 14.46949 -0.027384 -0.010492 0.013722 1.08685 1.19347 19.86218 -0.000511 -0.017790 0.016435 1.15560 6.94460 21.62860 0.007931 -0.003928 0.001915 4.69209 6.14376 19.86218 -0.000511 -0.017790 0.016435 4.76083 1.99430 21.62860 0.007931 -0.003928 0.001915 2.05812 0.06901 20.47058 -0.017572 -0.002986 -0.007983 2.05233 8.18268 21.53686 -0.027939 0.011468 0.026995 5.66335 5.01930 20.47058 -0.017572 -0.002986 -0.007983 5.65756 3.23239 21.53686 -0.027939 0.011468 0.026995 0.92290 4.96185 20.53170 -0.028856 -0.004064 -0.029770 0.96355 3.22395 21.54753 0.008836 -0.001254 0.016341 4.52814 0.01156 20.53170 -0.028856 -0.004064 -0.029770 4.56878 8.17425 21.54753 0.008836 -0.001254 0.016341 1.89689 6.09927 19.92636 -0.005682 0.015168 -0.059304 1.82120 1.97507 21.68945 -0.002894 0.040974 0.021840 5.50213 1.14898 19.92636 -0.005682 0.015168 -0.059304 5.42643 6.92537 21.68945 -0.002894 0.040974 0.021840 2.72472 5.90337 23.26653 0.014521 -0.017693 0.006352 2.46242 3.18957 18.89116 0.010329 0.006907 -0.002126 6.32995 0.95308 23.26653 0.014521 -0.017693 0.006352 6.06765 8.13987 18.89116 0.010329 0.006907 -0.002126 -0.37848 9.51096 23.89121 -0.022152 -0.004724 0.012546 0.46412 8.00395 18.88922 -0.000909 0.012535 0.010439 3.22676 4.56067 23.89121 -0.022152 -0.004724 0.012546 4.06936 3.05365 18.88922 -0.000909 0.012535 0.010439 ----------------------------------------------------------------------------------- total drift: 0.000192 0.001161 -0.004969 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8134672975 eV energy without entropy= -504.8134672975 energy(sigma->0) = -504.81346730 d Force = 0.2195723E-02[ 0.169E-02, 0.270E-02] d Energy = 0.2206430E-02-0.107E-04 d Force =-0.3392333E+02[-0.339E+02,-0.340E+02] d Ewald =-0.3392334E+02 0.489E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002206 1 .order -0.002196 -0.002697 -0.001695 (g-gl).g = 0.104E-01 g.g = 0.102E-01 gl.gl = 0.101E-01 g(Force) = 0.102E-01 g(Stress)= 0.000E+00 ortho = 0.743E-03 gamma = 1.03438 trial = 0.24655 opt step = 0.66363 (harmonic = 0.66363) maximal distance =0.01582090 next E = -504.814890 (d E = -0.00363) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1627954E-01 (-0.8368632E+00) number of electron 320.0000022 magnetization augmentation part 24.2943755 magnetization free energy = -0.499454089644E+03 energy without entropy= -0.499454089644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1682154E-01 (-0.1838022E-01) number of electron 320.0000021 magnetization augmentation part 24.2928734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8579 0.8579 free energy = -0.499470911185E+03 energy without entropy= -0.499470911185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7728137E-03 (-0.4257531E-03) number of electron 320.0000021 magnetization augmentation part 24.2942556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 0.9919 1.6835 free energy = -0.499470138371E+03 energy without entropy= -0.499470138371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1495647E-03 (-0.3744061E-03) number of electron 320.0000022 magnetization augmentation part 24.2945989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 2.0666 0.9457 0.9457 free energy = -0.499469988807E+03 energy without entropy= -0.499469988807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2956819E-04 (-0.7812026E-04) number of electron 320.0000022 magnetization augmentation part 24.2943525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.5045 1.0018 1.0018 0.8701 free energy = -0.499469959238E+03 energy without entropy= -0.499469959238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2410170E-04 (-0.9632467E-05) number of electron 320.0000022 magnetization augmentation part 24.2943932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 2.4975 1.1228 1.1228 0.9717 0.9717 free energy = -0.499469983340E+03 energy without entropy= -0.499469983340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6088652E-05 (-0.7873163E-06) number of electron 320.0000022 magnetization augmentation part 24.2943932 magnetization free energy = -0.499469989429E+03 energy without entropy= -0.499469989429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6567 2 -41.6567 3 -44.6216 4 -44.6216 5-100.0860 6 -96.0950 7-100.0860 8 -96.0950 9 -79.8596 10 -75.7458 11 -79.8596 12 -75.7458 13 -80.1877 14 -75.3804 15 -80.1877 16 -75.3804 17 -79.4215 18 -76.2210 19 -79.4215 20 -76.2210 21 -79.7733 22 -76.0046 23 -79.7733 24 -76.0046 25 -78.5555 26 -77.1501 27 -78.5555 28 -77.1501 29 -78.4804 30 -76.6827 31 -78.4804 32 -76.6827 33 -77.5587 34 -77.3293 35 -77.5587 36 -77.3293 37 -80.7850 38 -80.7109 39 -80.7850 40 -80.7109 41 -80.7367 42 -80.5735 43 -80.7367 44 -80.5735 45 -81.6145 46 -79.8952 47 -81.6145 48 -79.8952 49 -42.5127 50 -39.3881 51 -42.5127 52 -39.3881 53 -42.3153 54 -40.6706 55 -42.3153 56 -40.6706 57 -42.3133 58 -39.8949 59 -42.3133 60 -39.8949 61 -41.9980 62 -39.8409 63 -41.9980 64 -39.8409 65 -41.4156 66 -39.7239 67 -41.4156 68 -39.7239 69 -39.9826 70 -41.0485 71 -39.9826 72 -41.0485 73 -43.7614 74 -44.1925 75 -43.7614 76 -44.1925 77 -44.1439 78 -44.0636 79 -44.1439 80 -44.0636 81 -44.0995 82 -44.0923 83 -44.0995 84 -44.0923 85 -43.5001 86 -44.0473 87 -43.5001 88 -44.0473 89 -45.4232 90 -43.2843 91 -45.4232 92 -43.2843 93 -45.4496 94 -43.2413 95 -45.4496 96 -43.2413 E-fermi : -1.7146 XC(G=0): -4.2396 alpha+bet : -3.1374 Fermi energy: -1.7145514807 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5539 2.00000 2 -28.5360 2.00000 3 -26.3121 2.00000 4 -26.3014 2.00000 5 -25.7323 2.00000 6 -25.6338 2.00000 7 -25.5470 2.00000 8 -25.4607 2.00000 9 -25.4260 2.00000 10 -25.1930 2.00000 11 -25.0794 2.00000 12 -25.0270 2.00000 13 -24.6303 2.00000 14 -24.6216 2.00000 15 -24.5431 2.00000 16 -24.5214 2.00000 17 -24.4089 2.00000 18 -24.3863 2.00000 19 -24.3448 2.00000 20 -24.3323 2.00000 21 -24.1505 2.00000 22 -24.0535 2.00000 23 -23.3300 2.00000 24 -23.3032 2.00000 25 -23.2017 2.00000 26 -23.1973 2.00000 27 -22.1888 2.00000 28 -22.1886 2.00000 29 -21.8592 2.00000 30 -21.8536 2.00000 31 -21.6941 2.00000 32 -21.6143 2.00000 33 -21.3528 2.00000 34 -21.2381 2.00000 35 -20.4576 2.00000 36 -20.3867 2.00000 37 -20.3712 2.00000 38 -20.3376 2.00000 39 -20.1860 2.00000 40 -20.1202 2.00000 41 -14.8374 2.00000 42 -14.4494 2.00000 43 -14.1636 2.00000 44 -14.1406 2.00000 45 -13.8731 2.00000 46 -13.7458 2.00000 47 -13.4914 2.00000 48 -13.1476 2.00000 49 -12.9554 2.00000 50 -12.8435 2.00000 51 -12.8355 2.00000 52 -12.8300 2.00000 53 -12.6055 2.00000 54 -12.5751 2.00000 55 -12.0457 2.00000 56 -11.8545 2.00000 57 -11.7968 2.00000 58 -11.6647 2.00000 59 -11.6184 2.00000 60 -11.3161 2.00000 61 -11.2830 2.00000 62 -11.2287 2.00000 63 -11.0593 2.00000 64 -10.9042 2.00000 65 -10.8250 2.00000 66 -10.7475 2.00000 67 -10.7281 2.00000 68 -10.7048 2.00000 69 -10.5939 2.00000 70 -10.5051 2.00000 71 -10.3923 2.00000 72 -10.2722 2.00000 73 -10.1846 2.00000 74 -10.0830 2.00000 75 -10.0369 2.00000 76 -10.0359 2.00000 77 -10.0208 2.00000 78 -9.7646 2.00000 79 -9.7471 2.00000 80 -9.7365 2.00000 81 -9.7307 2.00000 82 -9.6341 2.00000 83 -9.6311 2.00000 84 -9.5180 2.00000 85 -9.1760 2.00000 86 -8.8932 2.00000 87 -8.7773 2.00000 88 -8.6838 2.00000 89 -8.5136 2.00000 90 -8.4977 2.00000 91 -8.4806 2.00000 92 -8.3615 2.00000 93 -8.3567 2.00000 94 -8.3086 2.00000 95 -8.2353 2.00000 96 -8.2258 2.00000 97 -8.1231 2.00000 98 -8.0922 2.00000 99 -7.9870 2.00000 100 -7.9747 2.00000 101 -7.9253 2.00000 102 -7.9108 2.00000 103 -7.9059 2.00000 104 -7.9041 2.00000 105 -7.8476 2.00000 106 -7.8326 2.00000 107 -7.7584 2.00000 108 -7.7545 2.00000 109 -7.7311 2.00000 110 -7.5369 2.00000 111 -7.5328 2.00000 112 -7.5103 2.00000 113 -7.4708 2.00000 114 -7.3379 2.00000 115 -7.2101 2.00000 116 -6.9795 2.00000 117 -6.8526 2.00000 118 -6.8202 2.00000 119 -6.8177 2.00000 120 -6.7778 2.00000 121 -6.7104 2.00000 122 -6.6760 2.00000 123 -6.5482 2.00000 124 -6.5314 2.00000 125 -6.3633 2.00000 126 -6.3585 2.00000 127 -6.2568 2.00000 128 -6.2416 2.00000 129 -6.1943 2.00000 130 -6.1164 2.00000 131 -6.0501 2.00000 132 -5.9912 2.00000 133 -5.3929 2.00000 134 -5.3598 2.00000 135 -5.3481 2.00000 136 -5.2431 2.00000 137 -5.0978 2.00000 138 -5.0337 2.00000 139 -4.9011 2.00000 140 -4.7901 2.00000 141 -4.5524 2.00000 142 -4.5359 2.00000 143 -4.4878 2.00000 144 -4.3317 2.00000 145 -4.3246 2.00000 146 -4.2265 2.00000 147 -3.9834 2.00000 148 -3.9627 2.00000 149 -3.8750 2.00000 150 -3.8679 2.00000 151 -3.7719 2.00000 152 -3.7499 2.00000 153 -3.5884 2.00000 154 -3.4647 2.00000 155 -2.5131 2.00000 156 -2.4582 2.00000 157 -2.3095 2.00000 158 -2.2071 2.00000 159 -2.0092 2.00000 160 -1.9915 2.00000 161 -1.4480 0.00000 162 -0.2187 0.00000 163 0.0370 0.00000 164 0.4473 0.00000 165 1.0460 0.00000 166 1.2731 0.00000 167 1.6222 0.00000 168 1.8574 0.00000 169 1.9773 0.00000 170 2.0038 0.00000 171 2.0448 0.00000 172 2.3178 0.00000 173 2.4831 0.00000 174 2.4856 0.00000 175 2.6816 0.00000 176 2.7992 0.00000 177 2.9051 0.00000 178 2.9394 0.00000 179 2.9735 0.00000 180 3.0240 0.00000 181 3.0465 0.00000 182 3.1872 0.00000 183 3.2684 0.00000 184 3.3242 0.00000 185 3.4745 0.00000 186 3.4955 0.00000 187 3.5222 0.00000 188 3.7186 0.00000 189 3.7396 0.00000 190 3.7920 0.00000 191 3.8455 0.00000 192 3.9571 0.00000 193 4.1274 0.00000 194 4.1290 0.00000 195 4.1634 0.00000 196 4.2243 0.00000 197 4.2488 0.00000 198 4.4558 0.00000 199 4.4777 0.00000 200 4.5974 0.00000 201 4.7582 0.00000 202 5.0281 0.00000 203 5.0400 0.00000 204 5.0587 0.00000 205 5.1534 0.00000 206 5.2095 0.00000 207 5.2305 0.00000 208 5.3132 0.00000 209 5.3385 0.00000 210 5.3863 0.00000 211 5.4610 0.00000 212 5.5029 0.00000 213 5.5197 0.00000 214 5.5634 0.00000 215 5.6242 0.00000 216 5.6553 0.00000 217 5.7371 0.00000 218 5.7940 0.00000 219 5.7959 0.00000 220 5.8346 0.00000 221 5.8688 0.00000 222 5.9470 0.00000 223 5.9697 0.00000 224 6.0442 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5473 2.00000 2 -28.5384 2.00000 3 -26.3089 2.00000 4 -26.3036 2.00000 5 -25.7138 2.00000 6 -25.6673 2.00000 7 -25.5212 2.00000 8 -25.4801 2.00000 9 -25.3785 2.00000 10 -25.2632 2.00000 11 -25.0704 2.00000 12 -25.0451 2.00000 13 -24.6832 2.00000 14 -24.6714 2.00000 15 -24.5368 2.00000 16 -24.5260 2.00000 17 -24.4599 2.00000 18 -24.4448 2.00000 19 -24.2255 2.00000 20 -24.1961 2.00000 21 -24.1313 2.00000 22 -24.0584 2.00000 23 -23.3251 2.00000 24 -23.3117 2.00000 25 -23.1999 2.00000 26 -23.1978 2.00000 27 -22.1852 2.00000 28 -22.1847 2.00000 29 -21.8949 2.00000 30 -21.8938 2.00000 31 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8154247162 eV energy without entropy= -504.8154247162 energy(sigma->0) = -504.81542472 d Force = 0.1773394E-02[ 0.680E-03, 0.287E-02] d Energy = 0.1957419E-02-0.184E-03 d Force =-0.5726473E+02[-0.572E+02,-0.573E+02] d Ewald =-0.5726474E+02 0.713E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4166078E-02 (-0.2520753E+00) number of electron 320.0000019 magnetization augmentation part 24.2911328 magnetization free energy = -0.499465817262E+03 energy without entropy= -0.499465817262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5153164E-02 (-0.5586917E-02) number of electron 320.0000019 magnetization augmentation part 24.2934246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8980 0.8980 free energy = -0.499470970426E+03 energy without entropy= -0.499470970426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3324326E-03 (-0.1183168E-03) number of electron 320.0000019 magnetization augmentation part 24.2925522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5210 0.9254 2.1166 free energy = -0.499470637993E+03 energy without entropy= -0.499470637993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3120340E-04 (-0.1373150E-03) number of electron 320.0000019 magnetization augmentation part 24.2914545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.2565 0.9470 0.9470 free energy = -0.499470606790E+03 energy without entropy= -0.499470606790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1777028E-04 (-0.3047672E-04) number of electron 320.0000019 magnetization augmentation part 24.2916675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 2.4721 0.8407 1.0266 1.0266 free energy = -0.499470589020E+03 energy without entropy= -0.499470589020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5431975E-05 (-0.3660343E-05) number of electron 320.0000019 magnetization augmentation part 24.2916675 magnetization free energy = -0.499470594451E+03 energy without entropy= -0.499470594451E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6562 2 -41.6562 3 -44.6207 4 -44.6207 5-100.0889 6 -96.1033 7-100.0889 8 -96.1033 9 -79.8562 10 -75.7602 11 -79.8562 12 -75.7602 13 -80.1914 14 -75.3953 15 -80.1914 16 -75.3953 17 -79.4319 18 -76.2213 19 -79.4319 20 -76.2213 21 -79.7676 22 -75.9982 23 -79.7676 24 -75.9982 25 -78.5528 26 -77.1516 27 -78.5528 28 -77.1516 29 -78.4824 30 -76.6804 31 -78.4824 32 -76.6804 33 -77.5569 34 -77.3277 35 -77.5569 36 -77.3277 37 -80.7861 38 -80.7081 39 -80.7861 40 -80.7081 41 -80.7324 42 -80.5724 43 -80.7324 44 -80.5724 45 -81.6106 46 -79.8950 47 -81.6106 48 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0.00000 166 1.2759 0.00000 167 1.6268 0.00000 168 1.8676 0.00000 169 1.9763 0.00000 170 2.0027 0.00000 171 2.0481 0.00000 172 2.3263 0.00000 173 2.4867 0.00000 174 2.4888 0.00000 175 2.6794 0.00000 176 2.7874 0.00000 177 2.8990 0.00000 178 2.9364 0.00000 179 2.9712 0.00000 180 3.0149 0.00000 181 3.0477 0.00000 182 3.1970 0.00000 183 3.2722 0.00000 184 3.3241 0.00000 185 3.4729 0.00000 186 3.4989 0.00000 187 3.5296 0.00000 188 3.7299 0.00000 189 3.7544 0.00000 190 3.7970 0.00000 191 3.8466 0.00000 192 3.9583 0.00000 193 4.1288 0.00000 194 4.1314 0.00000 195 4.1678 0.00000 196 4.2310 0.00000 197 4.2631 0.00000 198 4.4661 0.00000 199 4.5021 0.00000 200 4.5997 0.00000 201 4.7631 0.00000 202 5.0438 0.00000 203 5.0526 0.00000 204 5.0722 0.00000 205 5.1592 0.00000 206 5.2328 0.00000 207 5.2354 0.00000 208 5.3165 0.00000 209 5.3407 0.00000 210 5.3896 0.00000 211 5.4723 0.00000 212 5.5038 0.00000 213 5.5374 0.00000 214 5.5684 0.00000 215 5.6295 0.00000 216 5.6607 0.00000 217 5.7403 0.00000 218 5.7949 0.00000 219 5.8049 0.00000 220 5.8414 0.00000 221 5.8725 0.00000 222 5.9489 0.00000 223 5.9849 0.00000 224 6.0459 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5398 2.00000 2 -28.5308 2.00000 3 -26.3062 2.00000 4 -26.3008 2.00000 5 -25.7130 2.00000 6 -25.6662 2.00000 7 -25.5216 2.00000 8 -25.4805 2.00000 9 -25.3772 2.00000 10 -25.2617 2.00000 11 -25.0694 2.00000 12 -25.0439 2.00000 13 -24.6793 2.00000 14 -24.6686 2.00000 15 -24.5300 2.00000 16 -24.5191 2.00000 17 -24.4595 2.00000 18 -24.4442 2.00000 19 -24.2218 2.00000 20 -24.1901 2.00000 21 -24.1328 2.00000 22 -24.0568 2.00000 23 -23.3227 2.00000 24 -23.3091 2.00000 25 -23.2003 2.00000 26 -23.1981 2.00000 27 -22.1889 2.00000 28 -22.1884 2.00000 29 -21.8988 2.00000 30 -21.8976 2.00000 31 -21.6469 2.00000 32 -21.6071 2.00000 33 -21.3131 2.00000 34 -21.2594 2.00000 35 -20.4457 2.00000 36 -20.4060 2.00000 37 -20.3642 2.00000 38 -20.3539 2.00000 39 -20.1624 2.00000 40 -20.1275 2.00000 41 -14.8131 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1.81696 1.97693 21.68765 -0.004005 -0.014590 0.010166 5.49529 1.14805 19.92005 -0.002241 -0.014416 0.007018 5.42220 6.92722 21.68765 -0.004005 -0.014590 0.010166 2.72090 5.91812 23.25060 -0.011237 0.014387 0.010498 2.45847 3.19074 18.89153 -0.003526 0.002191 -0.012992 6.32613 0.96783 23.25060 -0.011237 0.014387 0.010498 6.06370 8.14103 18.89153 -0.003526 0.002191 -0.012992 -0.41365 9.52244 23.89172 -0.010950 0.028541 -0.036414 0.45969 8.00668 18.88656 0.005502 0.008690 0.008254 3.19159 4.57215 23.89172 -0.010950 0.028541 -0.036414 4.06492 3.05638 18.88656 0.005502 0.008690 0.008254 ----------------------------------------------------------------------------------- total drift: 0.002377 -0.000994 -0.002040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8177869956 eV energy without entropy= -504.8177869956 energy(sigma->0) = -504.81778700 d Force = 0.2286732E-02[ 0.136E-02, 0.321E-02] d Energy = 0.2362279E-02-0.755E-04 d Force =-0.2639466E+02[-0.264E+02,-0.264E+02] d Ewald =-0.2639465E+02-0.549E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002362 1 .order -0.002287 -0.003210 -0.001364 (g-gl).g = 0.683E-02 g.g = 0.863E-02 gl.gl = 0.102E-01 g(Force) = 0.863E-02 g(Stress)= 0.000E+00 ortho = 0.163E-02 gamma = 0.67191 trial = 0.32996 opt step = 0.50693 (harmonic = 0.57369) maximal distance =0.00738317 next E = -504.818164 (d E = -0.00274) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1841944E-02 (-0.7253508E-01) number of electron 320.0000018 magnetization augmentation part 24.2902298 magnetization free energy = -0.499468747076E+03 energy without entropy= -0.499468747076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1497350E-02 (-0.1612421E-02) number of electron 320.0000018 magnetization augmentation part 24.2913503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 0.9125 free energy = -0.499470244426E+03 energy without entropy= -0.499470244426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9294039E-04 (-0.3419053E-04) number of electron 320.0000018 magnetization augmentation part 24.2909547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5235 0.9228 2.1241 free energy = -0.499470151486E+03 energy without entropy= -0.499470151486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4003799E-05 (-0.3793599E-04) number of electron 320.0000018 magnetization augmentation part 24.2903986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.2568 0.9569 0.9569 free energy = -0.499470147482E+03 energy without entropy= -0.499470147482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3570334E-05 (-0.8600654E-05) number of electron 320.0000018 magnetization augmentation part 24.2903986 magnetization free energy = -0.499470143912E+03 energy without entropy= -0.499470143912E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6555 2 -41.6555 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0.004640 0.007903 -0.010072 3.43626 4.78522 15.15379 0.004640 0.007903 -0.010072 6.91006 9.14760 21.22413 -0.004165 -0.001121 -0.004080 3.30483 4.19730 21.22413 -0.004165 -0.001121 -0.004080 3.22361 8.20344 19.00947 -0.014006 -0.051992 0.017665 3.89823 1.48103 12.67376 0.074817 0.028729 0.018549 6.82884 3.25314 19.00947 -0.014006 -0.051992 0.017665 0.29300 6.43133 12.67376 0.074817 0.028729 0.018549 0.86387 2.46339 18.80146 0.030784 0.002721 -0.013983 6.40745 7.34484 12.29134 -0.030811 0.021525 -0.006711 4.46910 7.41368 18.80146 0.030784 0.002721 -0.013983 2.80221 2.39454 12.29134 -0.030811 0.021525 -0.006711 3.28020 8.72644 20.49217 0.009589 0.018784 -0.024953 4.01364 0.29153 11.86377 0.009184 -0.034915 -0.002585 6.88543 3.77614 20.49217 0.009589 0.018784 -0.024953 0.40840 5.24183 11.86377 0.009184 -0.034915 -0.002585 3.12069 9.36886 18.16119 0.002642 0.005057 0.006671 3.62001 1.01097 14.15030 -0.014325 -0.010538 0.017929 6.72592 4.41856 18.16119 0.002642 0.005057 0.006671 0.01477 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4.74916 1.99310 21.62476 0.022389 0.009411 0.001231 2.05070 0.06975 20.47141 0.024509 -0.027573 -0.014235 2.04398 8.17981 21.53201 0.011552 0.017085 0.008709 5.65593 5.02005 20.47141 0.024509 -0.027573 -0.014235 5.64921 3.22952 21.53201 0.011552 0.017085 0.008709 0.91472 4.96149 20.52768 0.015869 0.016130 -0.001131 0.95785 3.22479 21.54590 -0.012892 0.002347 0.006831 4.51996 0.01120 20.52768 0.015869 0.016130 -0.001131 4.56308 8.17508 21.54590 -0.012892 0.002347 0.006831 1.88874 6.09810 19.91886 0.000682 -0.014268 0.012567 1.81614 1.97736 21.68741 -0.003400 -0.030854 0.006442 5.49397 1.14780 19.91886 0.000682 -0.014268 0.012567 5.42138 6.92765 21.68741 -0.003400 -0.030854 0.006442 2.72032 5.92070 23.24766 -0.029712 0.037593 0.013302 2.45770 3.19097 18.89152 -0.002512 0.001853 -0.012660 6.32556 0.97040 23.24766 -0.029712 0.037593 0.013302 6.06294 8.14127 18.89152 -0.002512 0.001853 -0.012660 -0.42030 9.52459 23.89181 -0.006068 0.043595 -0.057257 0.45881 8.00728 18.88616 0.013956 0.004618 0.002888 3.18494 4.57430 23.89181 -0.006068 0.043595 -0.057257 4.06404 3.05698 18.88616 0.013956 0.004618 0.002888 ----------------------------------------------------------------------------------- total drift: 0.008182 -0.001366 0.003181 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8182774822 eV energy without entropy= -504.8182774822 energy(sigma->0) = -504.81827748 d Force = 0.4713861E-03[ 0.211E-03, 0.731E-03] d Energy = 0.4904866E-03-0.191E-04 d Force =-0.1414150E+02[-0.141E+02,-0.141E+02] d Ewald =-0.1414150E+02-0.283E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5746883E-03 (-0.1196429E-01) number of electron 320.0000018 magnetization augmentation part 24.2899150 magnetization free energy = -0.499469572794E+03 energy without entropy= -0.499469572794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2512773E-03 (-0.2677524E-03) number of electron 320.0000018 magnetization augmentation part 24.2903747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 0.9308 free energy = -0.499469824071E+03 energy without entropy= -0.499469824071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1317458E-04 (-0.5681642E-05) number of electron 320.0000018 magnetization augmentation part 24.2902346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5342 0.9199 2.1485 free energy = -0.499469810896E+03 energy without entropy= -0.499469810896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations 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-.249E+03 -.117E+02 -.544E+02 0.256E+03 0.107E+01 0.528E+01 -.645E+01 -.238E-03 -.265E-03 0.129E-03 -.332E+02 0.216E+02 -.472E+01 0.395E+02 -.243E+02 0.677E+00 -.629E+01 0.265E+01 0.402E+01 -.651E-04 -.309E-04 -.407E-04 ----------------------------------------------------------------------------------------------- 0.557E+01 0.206E+02 0.160E+03 0.192E-12 -.127E-11 -.881E-11 -.562E+01 -.206E+02 -.160E+03 0.335E-01 -.127E-01 -.455E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04201 9.73515 15.15387 0.004891 0.009080 -0.009588 3.43678 4.78485 15.15387 0.004891 0.009080 -0.009588 6.90969 9.14767 21.22406 -0.004248 -0.001216 -0.003177 3.30446 4.19738 21.22406 -0.004248 -0.001216 -0.003177 3.22340 8.20368 19.00947 -0.015066 -0.065821 0.017118 3.89882 1.48077 12.67412 0.093013 0.033850 0.027897 6.82863 3.25338 19.00947 -0.015066 -0.065821 0.017118 0.29359 6.43107 12.67412 0.093013 0.033850 0.027897 0.86364 2.46319 18.80158 0.027935 0.010040 -0.013706 6.40816 7.34456 12.29131 -0.035423 0.021420 -0.010208 4.46887 7.41348 18.80158 0.027935 0.010040 -0.013706 2.80293 2.39427 12.29131 -0.035423 0.021420 -0.010208 3.27975 8.72618 20.49242 0.012526 0.021807 -0.031188 4.01467 0.29093 11.86454 0.005460 -0.029546 -0.002413 6.88498 3.77588 20.49242 0.012526 0.021807 -0.031188 0.40944 5.24122 11.86454 0.005460 -0.029546 -0.002413 3.12070 9.36915 18.16112 0.004268 0.000211 0.013139 3.62039 1.01109 14.15097 -0.015926 -0.008943 0.006185 6.72594 4.41885 18.16112 0.004268 0.000211 0.013139 0.01515 5.96139 14.15097 -0.015926 -0.008943 0.006185 2.06056 7.29024 18.91155 -0.017351 0.025385 0.005430 5.19271 2.26184 12.74924 -0.040855 -0.023508 0.002960 5.66579 2.33994 18.91155 -0.017351 0.025385 0.005430 1.58747 7.21214 12.74924 -0.040855 -0.023508 0.002960 1.15351 0.60509 16.59440 -0.008151 0.009456 0.006970 5.49977 8.73577 14.18882 -0.001718 0.002172 -0.027285 4.75874 5.55538 16.59440 -0.008151 0.009456 0.006970 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0.007951 0.011835 6.93485 0.22117 23.13581 0.019397 -0.081065 0.032209 6.88948 8.34285 19.38980 -0.015088 0.007951 0.011835 0.95147 1.36092 17.17341 0.003479 0.001402 -0.008456 5.84594 8.18856 13.36387 0.008345 -0.001613 0.015045 4.55670 6.31121 17.17341 0.003479 0.001402 -0.008456 2.24070 3.23826 13.36387 0.008345 -0.001613 0.015045 1.88333 0.11572 17.02238 -0.010909 0.000211 0.001629 4.82850 9.36899 13.83635 0.012700 -0.012440 -0.016062 5.48856 5.06602 17.02238 -0.010909 0.000211 0.001629 1.22326 4.41870 13.83635 0.012700 -0.012440 -0.016062 1.14708 4.57616 16.21269 0.010903 0.008247 -0.006572 5.78766 5.14137 13.93702 -0.021961 -0.009917 -0.004038 4.75231 9.52645 16.21269 0.010903 0.008247 -0.006572 2.18243 0.19107 13.93702 -0.021961 -0.009917 -0.004038 1.52168 6.01822 16.57999 0.004677 0.001028 0.003390 5.05381 3.85531 13.24434 -0.001841 -0.019815 -0.001876 5.12691 1.06793 16.57999 0.004677 0.001028 0.003390 1.44858 8.80560 13.24434 -0.001841 -0.019815 -0.001876 1.49016 7.85858 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4.56266 8.17516 21.54579 -0.010244 0.001277 0.008246 1.88820 6.09799 19.91838 0.002203 -0.014171 0.014964 1.81581 1.97753 21.68731 -0.002848 -0.037554 0.005144 5.49344 1.14770 19.91838 0.002203 -0.014171 0.014964 5.42105 6.92783 21.68731 -0.002848 -0.037554 0.005144 2.72009 5.92175 23.24646 -0.036690 0.046771 0.014629 2.45739 3.19107 18.89152 -0.001740 0.001684 -0.012257 6.32533 0.97145 23.24646 -0.036690 0.046771 0.014629 6.06263 8.14136 18.89152 -0.001740 0.001684 -0.012257 -0.42301 9.52546 23.89185 -0.003839 0.049780 -0.065637 0.45845 8.00752 18.88600 0.017626 0.002955 0.000951 3.18223 4.57517 23.89185 -0.003839 0.049780 -0.065637 4.06368 3.05722 18.88600 0.017626 0.002955 0.000951 ----------------------------------------------------------------------------------- total drift: -0.015859 0.002294 -0.015718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8183296226 eV energy without entropy= -504.8183296226 energy(sigma->0) = -504.81832962 d Force = 0.1235153E-04[-0.613E-04, 0.860E-04] d Energy = 0.5214036E-04-0.398E-04 d Force =-0.5747025E+01[-0.575E+01,-0.575E+01] d Ewald =-0.5747024E+01-0.136E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5384732E-02 (-0.2692826E+00) number of electron 320.0000017 magnetization augmentation part 24.2845958 magnetization free energy = -0.499464426164E+03 energy without entropy= -0.499464426164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5512822E-02 (-0.6035281E-02) number of electron 320.0000017 magnetization augmentation part 24.2875566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 0.9394 free energy = -0.499469938986E+03 energy without entropy= -0.499469938986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2974979E-03 (-0.1462362E-03) number of electron 320.0000017 magnetization augmentation part 24.2864497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 0.9883 1.8996 free energy = -0.499469641488E+03 energy without entropy= -0.499469641488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2766420E-04 (-0.1159284E-03) number of electron 320.0000017 magnetization augmentation part 24.2853757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4356 2.2129 1.0469 1.0469 free energy = -0.499469613824E+03 energy without entropy= -0.499469613824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6789320E-05 (-0.3060474E-04) number of electron 320.0000017 magnetization augmentation part 24.2856600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 2.4582 1.0760 1.0760 0.8147 free energy = -0.499469607034E+03 energy without entropy= -0.499469607034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5855531E-05 (-0.3054718E-05) number of electron 320.0000017 magnetization augmentation part 24.2856600 magnetization free energy = -0.499469612890E+03 energy without entropy= -0.499469612890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6538 2 -41.6538 3 -44.6189 4 -44.6189 5-100.0919 6 -96.1178 7-100.0919 8 -96.1178 9 -79.8505 10 -75.7726 11 -79.8505 12 -75.7726 13 -80.1982 14 -75.4146 15 -80.1982 16 -75.4146 17 -79.4374 18 -76.2207 19 -79.4374 20 -76.2207 21 -79.7639 22 -76.0074 23 -79.7639 24 -76.0074 25 -78.5454 26 -77.1525 27 -78.5454 28 -77.1525 29 -78.4825 30 -76.6798 31 -78.4825 32 -76.6798 33 -77.5499 34 -77.3279 35 -77.5499 36 -77.3279 37 -80.7882 38 -80.7043 39 -80.7882 40 -80.7043 41 -80.7285 42 -80.5690 43 -80.7285 44 -80.5690 45 -81.6042 46 -79.8930 47 -81.6042 48 -79.8930 49 -42.4992 50 -39.3948 51 -42.4992 52 -39.3948 53 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0.265E+01 0.402E+01 -.617E-04 -.378E-04 0.918E-04 ----------------------------------------------------------------------------------------------- 0.564E+01 0.198E+02 0.161E+03 0.192E-12 -.437E-12 -.244E-11 -.564E+01 -.198E+02 -.161E+03 -.665E-03 -.492E-02 -.127E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04457 9.73353 15.15408 0.001897 0.011144 -0.004878 3.43934 4.78324 15.15408 0.001897 0.011144 -0.004878 6.90785 9.14802 21.22370 -0.007455 -0.001928 0.000053 3.30261 4.19773 21.22370 -0.007455 -0.001928 0.000053 3.22219 8.20381 19.00972 0.004578 -0.052585 -0.025228 3.90304 1.48006 12.67629 0.038824 0.007692 0.015549 6.82742 3.25352 19.00972 0.004578 -0.052585 -0.025228 0.29780 6.43035 12.67629 0.038824 0.007692 0.015549 0.86297 2.46239 18.80196 -0.002753 0.032299 -0.006235 6.41103 7.34359 12.29100 0.028615 -0.025554 0.000732 4.46820 7.41268 18.80196 -0.002753 0.032299 -0.006235 2.80579 2.39329 12.29100 0.028615 -0.025554 0.000732 3.27779 8.72527 20.49312 0.011543 0.022630 -0.041334 4.01969 0.28758 11.86815 0.006361 0.035473 0.040272 6.88303 3.77497 20.49312 0.011543 0.022630 -0.041334 0.41445 5.23787 11.86815 0.006361 0.035473 0.040272 3.12085 9.37054 18.16096 0.009996 -0.049812 0.057648 3.62196 1.01154 14.15430 -0.000456 0.007745 -0.028572 6.72609 4.42024 18.16096 0.009996 -0.049812 0.057648 0.01673 5.96183 14.15430 -0.000456 0.007745 -0.028572 2.05933 7.29042 18.91036 -0.012186 0.037900 0.001553 5.19671 2.26174 12.75219 -0.059734 -0.032509 -0.007387 5.66456 2.34013 18.91036 -0.012186 0.037900 0.001553 1.59147 7.21203 12.75219 -0.059734 -0.032509 -0.007387 1.15531 0.60526 16.59453 -0.006201 0.009043 0.007483 5.50255 8.73363 14.18821 -0.003004 0.006905 -0.017003 4.76054 5.55556 16.59453 -0.006201 0.009043 0.007483 1.89731 3.78334 14.18821 -0.003004 0.006905 -0.017003 1.86703 5.09258 16.62251 -0.005817 -0.026113 -0.009281 4.93249 4.62972 13.86580 -0.009153 -0.017045 -0.000882 5.47227 0.14229 16.62251 -0.005817 -0.026113 -0.009281 1.32725 9.58001 13.86580 -0.009153 -0.017045 -0.000882 0.57635 7.73741 15.89655 -0.012088 0.015221 0.036942 6.75745 1.87311 14.70336 0.001311 -0.023521 0.037836 4.18158 2.78712 15.89655 -0.012088 0.015221 0.036942 3.15222 6.82340 14.70336 0.001311 -0.023521 0.037836 1.23020 0.60086 20.66490 -0.034758 0.006352 0.010113 1.20048 7.87078 21.97571 -0.038485 -0.018530 0.020191 4.83544 5.55115 20.66490 -0.034758 0.006352 0.010113 4.80572 2.92048 21.97571 -0.038485 -0.018530 0.020191 1.72227 5.50833 20.73258 -0.042715 -0.019562 -0.047050 1.80414 2.92737 21.97074 -0.014102 0.031302 0.016142 5.32751 0.55803 20.73258 -0.042715 -0.019562 -0.047050 5.40937 7.87766 21.97074 -0.014102 0.031302 0.016142 3.32478 5.17270 23.13531 -0.002633 -0.006902 -0.009339 3.28285 3.39302 19.38966 -0.016202 0.006146 0.006710 6.93002 0.22241 23.13531 -0.002633 -0.006902 -0.009339 6.88809 8.34331 19.38966 -0.016202 0.006146 0.006710 0.95280 1.36154 17.17278 0.002482 0.002395 -0.008765 5.84950 8.18592 13.36421 0.011053 -0.006818 0.008422 4.55804 6.31184 17.17278 0.002482 0.002395 -0.008765 2.24426 3.23562 13.36421 0.011053 -0.006818 0.008422 1.88509 0.11648 17.02350 -0.014303 0.000920 -0.000841 4.83198 9.36581 13.83305 0.011021 -0.011082 -0.018186 5.49032 5.06678 17.02350 -0.014303 0.000920 -0.000841 1.22675 4.41551 13.83305 0.011021 -0.011082 -0.018186 1.14832 4.57546 16.20951 0.009038 0.006917 -0.008136 5.78828 5.14253 13.93665 0.004370 0.006428 -0.001038 4.75356 9.52575 16.20951 0.009038 0.006917 -0.008136 2.18304 0.19223 13.93665 0.004370 0.006428 -0.001038 1.52445 6.01564 16.58162 0.004364 0.002024 0.003439 5.05569 3.85652 13.24371 -0.003139 -0.001222 0.012148 5.12968 1.06534 16.58162 0.004364 0.002024 0.003439 1.45045 8.80681 13.24371 -0.003139 -0.001222 0.012148 1.49379 7.85763 15.55877 0.022530 0.013319 -0.014764 6.15732 1.98320 13.85905 -0.008792 0.008280 -0.027062 5.09903 2.90733 15.55877 0.022530 0.013319 -0.014764 2.55209 6.93350 13.85905 -0.008792 0.008280 -0.027062 0.22794 7.04048 15.19548 -0.001977 -0.007463 -0.000862 0.38733 2.33350 14.48341 0.015585 0.018126 -0.004416 3.83318 2.09018 15.19548 -0.001977 -0.007463 -0.000862 3.99256 7.28380 14.48341 0.015585 0.018126 -0.004416 1.07848 1.19465 19.86444 -0.002430 -0.007661 0.000983 1.14014 6.94299 21.62334 0.025085 0.013505 0.000291 4.68372 6.14495 19.86444 -0.002430 -0.007661 0.000983 4.74537 1.99269 21.62334 0.025085 0.013505 0.000291 2.04811 0.06960 20.47146 0.042602 -0.037003 -0.018108 2.04082 8.17911 21.53064 0.019363 0.017381 0.006154 5.65334 5.01989 20.47146 0.042602 -0.037003 -0.018108 5.64606 3.22881 21.53064 0.019363 0.017381 0.006154 0.91163 4.96149 20.52596 0.027013 0.021435 0.003454 0.95526 3.22522 21.54541 0.002966 -0.001799 0.015072 4.51686 0.01119 20.52596 0.027013 0.021435 0.003454 4.56050 8.17552 21.54541 0.002966 -0.001799 0.015072 1.88569 6.09728 19.91629 0.004581 -0.006565 0.006174 1.81418 1.97780 21.68693 -0.002286 -0.016669 0.012606 5.49092 1.14699 19.91629 0.004581 -0.006565 0.006174 5.41942 6.92810 21.68693 -0.002286 -0.016669 0.012606 2.71842 5.92746 23.24099 -0.009671 0.015390 0.007939 2.45588 3.19155 18.89132 0.001016 0.002229 -0.010324 6.32365 0.97716 23.24099 -0.009671 0.015390 0.007939 6.06111 8.14184 18.89132 0.001016 0.002229 -0.010324 -0.43597 9.53039 23.89104 -0.011284 0.008929 -0.019579 0.45700 8.00873 18.88525 0.015431 0.003213 0.001366 3.16927 4.58009 23.89104 -0.011284 0.008929 -0.019579 4.06224 3.05843 18.88525 0.015431 0.003213 0.001366 ----------------------------------------------------------------------------------- total drift: 0.004868 -0.001337 -0.000253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8199338228 eV energy without entropy= -504.8199338228 energy(sigma->0) = -504.81993382 d Force = 0.1459113E-02[ 0.905E-03, 0.201E-02] d Energy = 0.1604200E-02-0.145E-03 d Force =-0.2677671E+02[-0.268E+02,-0.268E+02] d Ewald =-0.2677670E+02-0.159E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001604 1 .order -0.001459 -0.002014 -0.000905 (g-gl).g = 0.938E-02 g.g = 0.730E-02 gl.gl = 0.863E-02 g(Force) = 0.730E-02 g(Stress)= 0.000E+00 ortho =-0.851E-03 gamma = 1.08636 trial = 0.31591 opt step = 0.43915 (harmonic = 0.57364) maximal distance =0.00793924 next E = -504.820119 (d E = -0.00179) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1223878E-02 (-0.4101590E-01) number of electron 320.0000017 magnetization augmentation part 24.2837066 magnetization free energy = -0.499468383156E+03 energy without entropy= -0.499468383156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8406911E-03 (-0.9126386E-03) number of electron 320.0000017 magnetization augmentation part 24.2847212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 0.9684 free energy = -0.499469223847E+03 energy without entropy= -0.499469223847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4115133E-04 (-0.2144669E-04) number of electron 320.0000017 magnetization augmentation part 24.2843610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 0.9848 1.9317 free energy = -0.499469182696E+03 energy without entropy= -0.499469182696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2822271E-06 (-0.1529108E-04) number of electron 320.0000017 magnetization augmentation part 24.2839750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 2.2449 1.0550 1.0550 free energy = -0.499469182414E+03 energy without entropy= -0.499469182414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2279929E-05 (-0.3855602E-05) number of electron 320.0000017 magnetization augmentation part 24.2839750 magnetization free energy = -0.499469184694E+03 energy without entropy= -0.499469184694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6534 2 -41.6534 3 -44.6186 4 -44.6186 5-100.0924 6 -96.1218 7-100.0924 8 -96.1218 9 -79.8495 10 -75.7738 11 -79.8495 12 -75.7738 13 -80.1999 14 -75.4186 15 -80.1999 16 -75.4186 17 -79.4367 18 -76.2208 19 -79.4367 20 -76.2208 21 -79.7643 22 -76.0133 23 -79.7643 24 -76.0133 25 -78.5436 26 -77.1531 27 -78.5436 28 -77.1531 29 -78.4819 30 -76.6807 31 -78.4819 32 -76.6807 33 -77.5479 34 -77.3283 35 -77.5479 36 -77.3283 37 -80.7886 38 -80.7036 39 -80.7886 40 -80.7036 41 -80.7288 42 -80.5680 43 -80.7288 44 -80.5680 45 -81.6027 46 -79.8924 47 -81.6027 48 -79.8924 49 -42.4975 50 -39.3960 51 -42.4975 52 -39.3960 53 -42.3011 54 -40.6763 55 -42.3011 56 -40.6763 57 -42.2992 58 -39.9146 59 -42.2992 60 -39.9146 61 -42.0172 62 -39.8366 63 -42.0172 64 -39.8366 65 -41.4202 66 -39.7415 67 -41.4202 68 -39.7415 69 -39.9640 70 -41.0625 71 -39.9640 72 -41.0625 73 -43.7516 74 -44.1802 75 -43.7516 76 -44.1802 77 -44.1826 78 -44.0752 79 -44.1826 80 -44.0752 81 -44.0764 82 -44.0736 83 -44.0764 84 -44.0736 85 -43.4943 86 -44.0513 87 -43.4943 88 -44.0513 89 -45.4163 90 -43.2747 91 -45.4163 92 -43.2747 93 -45.4382 94 -43.2473 95 -45.4382 96 -43.2473 E-fermi : -1.7025 XC(G=0): -4.2212 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289014 Edisp (eV): -5.35103 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 79556.10314 79991.08565-86527.88142 -390.49826 357.37951 343.76249 Hartree 84338.61568 84672.98101-78744.32303 -212.72237 170.46026 200.58184 E(xc) -1470.77724 -1470.10449 -1473.65463 -0.83331 1.00460 0.95087 Local ************************160908.24144 571.19723 -489.29296 -516.16381 n-local -843.25872 -834.75539 -857.53646 -2.60625 0.22896 1.06731 augment 207.48041 208.37304 219.84007 2.05036 -2.51571 -1.71530 Kinetic 6075.29433 6073.84650 6265.21860 33.52562 -36.79474 -29.32099 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78794 -6.62291 -5.88567 0.11773 -0.09812 -0.00359 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0.116E+02 0.490E+02 -.249E+03 -.128E+02 -.543E+02 0.256E+03 0.118E+01 0.528E+01 -.650E+01 -.609E-04 -.866E-04 -.445E-03 -.333E+02 0.216E+02 -.466E+01 0.396E+02 -.242E+02 0.611E+00 -.629E+01 0.264E+01 0.402E+01 -.809E-04 0.886E-05 0.110E-03 0.116E+02 0.490E+02 -.249E+03 -.128E+02 -.543E+02 0.256E+03 0.118E+01 0.528E+01 -.650E+01 -.609E-04 -.866E-04 -.445E-03 -.333E+02 0.216E+02 -.466E+01 0.396E+02 -.242E+02 0.611E+00 -.629E+01 0.264E+01 0.402E+01 -.809E-04 0.886E-05 0.110E-03 ----------------------------------------------------------------------------------------------- 0.567E+01 0.195E+02 0.161E+03 -.142E-13 -.782E-13 -.316E-11 -.565E+01 -.195E+02 -.161E+03 -.111E-01 0.273E-02 -.980E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04557 9.73290 15.15416 0.000755 0.011991 -0.002708 3.44033 4.78261 15.15416 0.000755 0.011991 -0.002708 6.90713 9.14816 21.22356 -0.008597 -0.002204 0.001578 3.30189 4.19786 21.22356 -0.008597 -0.002204 0.001578 3.22171 8.20386 19.00982 0.012309 -0.047347 -0.041690 3.90469 1.47978 12.67713 0.017719 -0.002191 0.011507 6.82695 3.25357 19.00982 0.012309 -0.047347 -0.041690 0.29945 6.43007 12.67713 0.017719 -0.002191 0.011507 0.86270 2.46207 18.80211 -0.014761 0.041292 -0.003234 6.41215 7.34321 12.29088 0.053343 -0.043927 0.005494 4.46794 7.41237 18.80211 -0.014761 0.041292 -0.003234 2.80691 2.39291 12.29088 0.053343 -0.043927 0.005494 3.27703 8.72492 20.49339 0.011622 0.023246 -0.045230 4.02164 0.28627 11.86956 0.006231 0.059868 0.055437 6.88226 3.77462 20.49339 0.011622 0.023246 -0.045230 0.41641 5.23657 11.86956 0.006231 0.059868 0.055437 3.12091 9.37108 18.16091 0.012250 -0.068760 0.074584 3.62258 1.01171 14.15560 0.004894 0.013622 -0.042565 6.72615 4.42078 18.16091 0.012250 -0.068760 0.074584 0.01734 5.96201 14.15560 0.004894 0.013622 -0.042565 2.05884 7.29050 18.90990 -0.010358 0.042391 0.000220 5.19827 2.26170 12.75334 -0.067073 -0.035391 -0.012525 5.66408 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5.65254 5.01981 20.47146 0.046670 -0.038959 -0.018997 5.64505 3.22860 21.53021 0.019993 0.016927 0.006322 0.91065 4.96151 20.52541 0.028478 0.021900 0.003959 0.95442 3.22536 21.54526 0.008285 -0.003059 0.017826 4.51589 0.01121 20.52541 0.028478 0.021900 0.003959 4.55965 8.17566 21.54526 0.008285 -0.003059 0.017826 1.88471 6.09701 19.91548 0.005556 -0.003636 0.002892 1.81355 1.97790 21.68677 -0.002017 -0.008534 0.015584 5.48994 1.14671 19.91548 0.005556 -0.003636 0.002892 5.41878 6.92820 21.68677 -0.002017 -0.008534 0.015584 2.71777 5.92969 23.23885 0.001522 0.002310 0.005478 2.45529 3.19173 18.89124 0.002194 0.002439 -0.009564 6.32300 0.97939 23.23885 0.001522 0.002310 0.005478 6.06052 8.14203 18.89124 0.002194 0.002439 -0.009564 -0.44102 9.53231 23.89072 -0.014204 -0.006071 -0.002557 0.45644 8.00920 18.88496 0.014686 0.003302 0.001504 3.16421 4.58201 23.89072 -0.014204 -0.006071 -0.002557 4.06168 3.05890 18.88496 0.014686 0.003302 0.001504 ----------------------------------------------------------------------------------- total drift: 0.009118 -0.002985 0.004652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8202099596 eV energy without entropy= -504.8202099596 energy(sigma->0) = -504.82020996 d Force = 0.2629395E-03[ 0.173E-03, 0.353E-03] d Energy = 0.2761368E-03-0.132E-04 d Force =-0.1043395E+02[-0.104E+02,-0.104E+02] d Ewald =-0.1043395E+02-0.935E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4634125E-02 (-0.1637002E+00) number of electron 320.0000016 magnetization augmentation part 24.2797730 magnetization free energy = -0.499464548289E+03 energy without entropy= -0.499464548289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3339247E-02 (-0.3637483E-02) number of electron 320.0000016 magnetization augmentation part 24.2819893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 0.9542 free energy = -0.499467887536E+03 energy without entropy= -0.499467887536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1733919E-03 (-0.8542489E-04) number of electron 320.0000016 magnetization augmentation part 24.2811678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 0.9887 1.9272 free energy = -0.499467714144E+03 energy without entropy= -0.499467714144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1317183E-04 (-0.6775253E-04) number of electron 320.0000016 magnetization augmentation part 24.2803820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 2.2126 1.0433 1.0433 free energy = -0.499467700972E+03 energy without entropy= -0.499467700972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2822118E-05 (-0.1760549E-04) number of electron 320.0000016 magnetization augmentation part 24.2805709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.4525 1.0817 1.0817 0.8114 free energy = -0.499467698150E+03 energy without entropy= -0.499467698150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4430913E-05 (-0.1794329E-05) number of electron 320.0000016 magnetization augmentation part 24.2805709 magnetization free energy = -0.499467702581E+03 energy without entropy= -0.499467702581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6181 4 -44.6181 5-100.0938 6 -96.1288 7-100.0938 8 -96.1288 9 -79.8476 10 -75.7767 11 -79.8476 12 -75.7767 13 -80.2037 14 -75.4251 15 -80.2037 16 -75.4251 17 -79.4357 18 -76.2206 19 -79.4357 20 -76.2206 21 -79.7653 22 -76.0246 23 -79.7653 24 -76.0246 25 -78.5399 26 -77.1531 27 -78.5399 28 -77.1531 29 -78.4817 30 -76.6823 31 -78.4817 32 -76.6823 33 -77.5441 34 -77.3304 35 -77.5441 36 -77.3304 37 -80.7902 38 -80.7029 39 -80.7902 40 -80.7029 41 -80.7285 42 -80.5663 43 -80.7285 44 -80.5663 45 -81.6001 46 -79.8916 47 -81.6001 48 -79.8916 49 -42.4947 50 -39.3976 51 -42.4947 52 -39.3976 53 -42.2962 54 -40.6788 55 -42.2962 56 -40.6788 57 -42.2969 58 -39.9239 59 -42.2969 60 -39.9239 61 -42.0200 62 -39.8361 63 -42.0200 64 -39.8361 65 -41.4142 66 -39.7488 67 -41.4142 68 -39.7488 69 -39.9557 70 -41.0635 71 -39.9557 72 -41.0635 73 -43.7493 74 -44.1802 75 -43.7493 76 -44.1802 77 -44.1881 78 -44.0751 79 -44.1881 80 -44.0751 81 -44.0772 82 -44.0686 83 -44.0772 84 -44.0686 85 -43.4984 86 -44.0457 87 -43.4984 88 -44.0457 89 -45.4039 90 -43.2718 91 -45.4039 92 -43.2718 93 -45.4465 94 -43.2467 95 -45.4465 96 -43.2467 E-fermi : -1.6999 XC(G=0): -4.2169 alpha+bet : -3.1374 Fermi energy: -1.6998754689 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5224 2.00000 2 -28.5041 2.00000 3 -26.3031 2.00000 4 -26.2923 2.00000 5 -25.7285 2.00000 6 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cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 79580.61523 80014.48069-86554.94075 -389.59292 356.66915 344.28967 Hartree 84362.81267 84696.33421-78770.98094 -213.06398 169.93398 200.89501 E(xc) -1470.71960 -1470.04783 -1473.59317 -0.83108 1.00446 0.95414 Local ************************160962.12308 570.90657 -488.09012 -516.98334 n-local -843.21837 -834.72332 -857.51803 -2.55636 0.24026 1.06038 augment 207.46006 208.33962 219.80844 2.04359 -2.51412 -1.71504 Kinetic 6075.08184 6073.48970 6264.88906 33.33486 -36.81320 -29.32722 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78913 -6.62674 -5.88768 0.11864 -0.09676 -0.00371 ------------------------------------------------------------------------------------- Total 3.39496 0.30083 -3.36135 0.35930 0.33366 -0.83010 in kB 2.93054 0.25967 -2.90152 0.31015 0.28802 -0.71655 external pressure = 0.10 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-.301E-04 0.733E-04 0.122E+02 0.489E+02 -.250E+03 -.135E+02 -.542E+02 0.256E+03 0.124E+01 0.528E+01 -.653E+01 -.249E-03 0.112E-03 -.695E-03 -.333E+02 0.215E+02 -.463E+01 0.396E+02 -.242E+02 0.573E+00 -.629E+01 0.264E+01 0.403E+01 -.427E-04 -.301E-04 0.733E-04 ----------------------------------------------------------------------------------------------- 0.570E+01 0.189E+02 0.162E+03 0.114E-11 0.231E-12 -.149E-11 -.570E+01 -.189E+02 -.162E+03 -.650E-03 -.368E-02 -.109E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04757 9.73164 15.15433 -0.001285 0.013586 0.001279 3.44233 4.78135 15.15433 -0.001285 0.013586 0.001279 6.90569 9.14843 21.22328 -0.010938 -0.002806 0.004430 3.30046 4.19814 21.22328 -0.010938 -0.002806 0.004430 3.22076 8.20397 19.01002 0.027679 -0.036925 -0.074449 3.90798 1.47922 12.67882 -0.023213 -0.023065 0.002844 6.82600 3.25368 19.01002 0.027679 -0.036925 -0.074449 0.30274 6.42951 12.67882 -0.023213 -0.023065 0.002844 0.86218 2.46145 18.80241 -0.037624 0.058827 0.002468 6.41438 7.34245 12.29064 0.098366 -0.078091 0.012767 4.46742 7.41174 18.80241 -0.037624 0.058827 0.002468 2.80915 2.39215 12.29064 0.098366 -0.078091 0.012767 3.27550 8.72421 20.49393 0.011875 0.024269 -0.053439 4.02555 0.28366 11.87238 0.004887 0.110906 0.086576 6.88074 3.77391 20.49393 0.011875 0.024269 -0.053439 0.42032 5.23396 11.87238 0.004887 0.110906 0.086576 3.12103 9.37216 18.16079 0.016895 -0.108202 0.109546 3.62381 1.01206 14.15819 0.015664 0.026821 -0.072354 6.72626 4.42187 18.16079 0.016895 -0.108202 0.109546 0.01857 5.96235 14.15819 0.015664 0.026821 -0.072354 2.05788 7.29064 18.90898 -0.005491 0.052249 -0.001992 5.20139 2.26161 12.75564 -0.086237 -0.042892 -0.022706 5.66312 2.34035 18.90898 -0.005491 0.052249 -0.001992 1.59616 7.21191 12.75564 -0.086237 -0.042892 -0.022706 1.15742 0.60547 16.59469 -0.004359 0.008575 0.008793 5.50580 8.73114 14.18749 -0.005512 0.013029 -0.005102 4.76265 5.55577 16.59469 -0.004359 0.008575 0.008793 1.90057 3.78084 14.18749 -0.005512 0.013029 -0.005102 1.86837 5.08896 16.62252 -0.002799 -0.025644 -0.010480 4.93357 4.63293 13.86351 -0.040835 -0.060623 -0.022753 5.47360 0.13866 16.62252 -0.002799 -0.025644 -0.010480 1.32833 9.58322 13.86351 -0.040835 -0.060623 -0.022753 0.57911 7.73942 15.89729 0.004085 0.011272 0.019242 6.75884 1.87322 14.70668 0.019298 -0.028120 0.058201 4.18434 2.78913 15.89729 0.004085 0.011272 0.019242 3.15360 6.82352 14.70668 0.019298 -0.028120 0.058201 1.22846 0.60059 20.66540 -0.050107 0.019859 0.010854 1.19777 7.87014 21.97486 -0.040534 -0.019533 0.022079 4.83369 5.55089 20.66540 -0.050107 0.019859 0.010854 4.80300 2.91984 21.97486 -0.040534 -0.019533 0.022079 1.71957 5.50838 20.73002 -0.047424 -0.032210 -0.032917 1.80202 2.92818 21.97092 -0.030236 0.008922 -0.001078 5.32480 0.55809 20.73002 -0.047424 -0.032210 -0.032917 5.40725 7.87847 21.97092 -0.030236 0.008922 -0.001078 3.31912 5.17415 23.13473 -0.027671 0.079086 -0.054852 3.28123 3.39356 19.38949 -0.017244 0.003899 0.001039 6.92436 0.22385 23.13473 -0.027671 0.079086 -0.054852 6.88647 8.34386 19.38949 -0.017244 0.003899 0.001039 0.95437 1.36227 17.17204 0.001571 0.003169 -0.009220 5.85366 8.18283 13.36462 0.014048 -0.012533 0.001258 4.55960 6.31257 17.17204 0.001571 0.003169 -0.009220 2.24843 3.23253 13.36462 0.014048 -0.012533 0.001258 1.88715 0.11736 17.02482 -0.018329 0.001852 -0.003651 4.83607 9.36208 13.82919 0.009141 -0.009347 -0.020595 5.49239 5.06766 17.02482 -0.018329 0.001852 -0.003651 1.23083 4.41179 13.82919 0.009141 -0.009347 -0.020595 1.14978 4.57464 16.20579 0.007470 0.005915 -0.009419 5.78900 5.14388 13.93622 0.035670 0.025409 0.003017 4.75501 9.52493 16.20579 0.007470 0.005915 -0.009419 2.18377 0.19358 13.93622 0.035670 0.025409 0.003017 1.52769 6.01261 16.58353 0.004155 0.003199 0.003747 5.05788 3.85794 13.24297 -0.004555 0.020500 0.028909 5.13293 1.06232 16.58353 0.004155 0.003199 0.003747 1.45265 8.80823 13.24297 -0.004555 0.020500 0.028909 1.49804 7.85652 15.56105 0.003615 0.011427 -0.005641 6.15976 1.98306 13.86244 -0.013487 0.011271 -0.037718 5.10328 2.90623 15.56105 0.003615 0.011427 -0.005641 2.55452 6.93336 13.86244 -0.013487 0.011271 -0.037718 0.23068 7.04120 15.19628 0.000358 -0.003108 0.007573 0.38947 2.33258 14.48708 0.012397 0.017770 -0.005282 3.83592 2.09090 15.19628 0.000358 -0.003108 0.007573 3.99471 7.28287 14.48708 0.012397 0.017770 -0.005282 1.07619 1.19484 19.86501 0.000250 -0.009763 0.002625 1.13655 6.94264 21.62198 0.026595 0.014594 -0.001518 4.68143 6.14513 19.86501 0.000250 -0.009763 0.002625 4.74178 1.99234 21.62198 0.026595 0.014594 -0.001518 2.04571 0.06934 20.47145 0.054605 -0.042722 -0.020595 2.03782 8.17848 21.52934 0.021244 0.015900 0.006723 5.65094 5.01964 20.47145 0.054605 -0.042722 -0.020595 5.64305 3.22818 21.52934 0.021244 0.015900 0.006723 0.90871 4.96155 20.52431 0.031085 0.022514 0.004947 0.95273 3.22565 21.54495 0.018821 -0.005487 0.023340 4.51394 0.01125 20.52431 0.031085 0.022514 0.004947 4.55797 8.17594 21.54495 0.018821 -0.005487 0.023340 1.88274 6.09645 19.91386 0.007685 0.002292 -0.003868 1.81228 1.97811 21.68647 -0.001323 0.007593 0.021590 5.48798 1.14616 19.91386 0.007685 0.002292 -0.003868 5.41751 6.92841 21.68647 -0.001323 0.007593 0.021590 2.71646 5.93414 23.23458 0.024089 -0.024541 0.000807 2.45411 3.19210 18.89108 0.004639 0.002814 -0.007868 6.32170 0.98385 23.23458 0.024089 -0.024541 0.000807 6.05934 8.14240 18.89108 0.004639 0.002814 -0.007868 -0.45114 9.53615 23.89009 -0.020156 -0.035392 0.030821 0.45531 8.01014 18.88437 0.013173 0.003484 0.002022 3.15410 4.58585 23.89009 -0.020156 -0.035392 0.030821 4.06055 3.05984 18.88437 0.013173 0.003484 0.002022 ----------------------------------------------------------------------------------- total drift: 0.003394 -0.001177 0.000181 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8201370299 eV energy without entropy= -504.8201370299 energy(sigma->0) = -504.82013703 d Force =-0.7538877E-04[-0.497E-03, 0.346E-03] d Energy =-0.7292970E-04-0.246E-05 d Force =-0.2084784E+02[-0.208E+02,-0.209E+02] d Ewald =-0.2084784E+02-0.130E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1025049E-03 (-0.5681837E-01) number of electron 320.0000017 magnetization augmentation part 24.2833281 magnetization free energy = -0.499467595645E+03 energy without entropy= -0.499467595645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1156452E-02 (-0.1260138E-02) number of electron 320.0000017 magnetization augmentation part 24.2822918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 0.9787 free energy = -0.499468752097E+03 energy without entropy= -0.499468752097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6201821E-04 (-0.3095165E-04) number of electron 320.0000017 magnetization augmentation part 24.2825201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 0.9843 1.9041 free energy = -0.499468690079E+03 energy without entropy= -0.499468690079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2786823E-05 (-0.2252329E-04) number of electron 320.0000017 magnetization augmentation part 24.2829379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4278 2.1772 1.0531 1.0531 free energy = -0.499468687292E+03 energy without entropy= -0.499468687292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1213848E-05 (-0.5701048E-05) number of electron 320.0000017 magnetization augmentation part 24.2829379 magnetization free energy = -0.499468686078E+03 energy without entropy= -0.499468686078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6181 4 -44.6181 5-100.0926 6 -96.1251 7-100.0926 8 -96.1251 9 -79.8488 10 -75.7779 11 -79.8488 12 -75.7779 13 -80.2011 14 -75.4220 15 -80.2011 16 -75.4220 17 -79.4358 18 -76.2208 19 -79.4358 20 -76.2208 21 -79.7643 22 -76.0179 23 -79.7643 24 -76.0179 25 -78.5422 26 -77.1537 27 -78.5422 28 -77.1537 29 -78.4817 30 -76.6826 31 -78.4817 32 -76.6826 33 -77.5470 34 -77.3297 35 -77.5470 36 -77.3297 37 -80.7889 38 -80.7027 39 -80.7889 40 -80.7027 41 -80.7288 42 -80.5671 43 -80.7288 44 -80.5671 45 -81.6005 46 -79.8920 47 -81.6005 48 -79.8920 49 -42.4958 50 -39.3983 51 -42.4958 52 -39.3983 53 -42.2988 54 -40.6779 55 -42.2988 56 -40.6779 57 -42.2985 58 -39.9197 59 -42.2985 60 -39.9197 61 -42.0179 62 -39.8373 63 -42.0179 64 -39.8373 65 -41.4181 66 -39.7449 67 -41.4181 68 -39.7449 69 -39.9604 70 -41.0635 71 -39.9604 72 -41.0635 73 -43.7507 74 -44.1800 75 -43.7507 76 -44.1800 77 -44.1847 78 -44.0744 79 -44.1847 80 -44.0744 81 -44.0772 82 -44.0716 83 -44.0772 84 -44.0716 85 -43.4962 86 -44.0486 87 -43.4962 88 -44.0486 89 -45.4105 90 -43.2737 91 -45.4105 92 -43.2737 93 -45.4398 94 -43.2467 95 -45.4398 96 -43.2467 E-fermi : -1.7050 XC(G=0): -4.2281 alpha+bet : -3.1374 Fermi energy: -1.7050011446 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5258 2.00000 2 -28.5075 2.00000 3 -26.3029 2.00000 4 -26.2921 2.00000 5 -25.7287 2.00000 6 -25.6306 2.00000 7 -25.5474 2.00000 8 -25.4601 2.00000 9 -25.4206 2.00000 10 -25.1872 2.00000 11 -25.0755 2.00000 12 -25.0214 2.00000 13 -24.6223 2.00000 14 -24.6149 2.00000 15 -24.5171 2.00000 16 -24.4949 2.00000 17 -24.3778 2.00000 18 -24.3628 2.00000 19 -24.3368 2.00000 20 -24.3201 2.00000 21 -24.1549 2.00000 22 -24.0543 2.00000 23 -23.3186 2.00000 24 -23.2906 2.00000 25 -23.1992 2.00000 26 -23.1941 2.00000 27 -22.1842 2.00000 28 -22.1838 2.00000 29 -21.8701 2.00000 30 -21.8656 2.00000 31 -21.7026 2.00000 32 -21.6221 2.00000 33 -21.3568 2.00000 34 -21.2444 2.00000 35 -20.4647 2.00000 36 -20.3941 2.00000 37 -20.3631 2.00000 38 -20.3326 2.00000 39 -20.1708 2.00000 40 -20.1027 2.00000 41 -14.8468 2.00000 42 -14.4638 2.00000 43 -14.1466 2.00000 44 -14.1231 2.00000 45 -13.8685 2.00000 46 -13.7451 2.00000 47 -13.4912 2.00000 48 -13.1525 2.00000 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100 -7.9661 2.00000 101 -7.9339 2.00000 102 -7.9092 2.00000 103 -7.9033 2.00000 104 -7.8956 2.00000 105 -7.8449 2.00000 106 -7.8273 2.00000 107 -7.7549 2.00000 108 -7.7457 2.00000 109 -7.7257 2.00000 110 -7.5314 2.00000 111 -7.5276 2.00000 112 -7.5047 2.00000 113 -7.4675 2.00000 114 -7.3371 2.00000 115 -7.2199 2.00000 116 -6.9810 2.00000 117 -6.8725 2.00000 118 -6.8251 2.00000 119 -6.8166 2.00000 120 -6.7820 2.00000 121 -6.7071 2.00000 122 -6.6730 2.00000 123 -6.5523 2.00000 124 -6.5383 2.00000 125 -6.3616 2.00000 126 -6.3587 2.00000 127 -6.2554 2.00000 128 -6.2515 2.00000 129 -6.2003 2.00000 130 -6.1219 2.00000 131 -6.0479 2.00000 132 -5.9885 2.00000 133 -5.3913 2.00000 134 -5.3512 2.00000 135 -5.3452 2.00000 136 -5.2381 2.00000 137 -5.0990 2.00000 138 -5.0354 2.00000 139 -4.9050 2.00000 140 -4.7875 2.00000 141 -4.5563 2.00000 142 -4.5374 2.00000 143 -4.4838 2.00000 144 -4.3247 2.00000 145 -4.3186 2.00000 146 -4.2273 2.00000 147 -3.9912 2.00000 148 -3.9687 2.00000 149 -3.8853 2.00000 150 -3.8757 2.00000 151 -3.7782 2.00000 152 -3.7577 2.00000 153 -3.5875 2.00000 154 -3.4678 2.00000 155 -2.5271 2.00000 156 -2.4747 2.00000 157 -2.3353 2.00000 158 -2.2320 2.00000 159 -2.0402 2.00000 160 -2.0225 2.00000 161 -1.4370 0.00000 162 -0.2021 0.00000 163 0.0373 0.00000 164 0.4587 0.00000 165 1.0505 0.00000 166 1.2751 0.00000 167 1.6313 0.00000 168 1.8638 0.00000 169 1.9708 0.00000 170 2.0054 0.00000 171 2.0511 0.00000 172 2.3319 0.00000 173 2.4820 0.00000 174 2.4839 0.00000 175 2.6729 0.00000 176 2.7656 0.00000 177 2.8804 0.00000 178 2.9181 0.00000 179 2.9529 0.00000 180 2.9994 0.00000 181 3.0460 0.00000 182 3.1940 0.00000 183 3.2717 0.00000 184 3.3180 0.00000 185 3.4673 0.00000 186 3.4904 0.00000 187 3.5344 0.00000 188 3.7276 0.00000 189 3.7465 0.00000 190 3.7965 0.00000 191 3.8492 0.00000 192 3.9584 0.00000 193 4.1242 0.00000 194 4.1276 0.00000 195 4.1717 0.00000 196 4.2285 0.00000 197 4.2582 0.00000 198 4.4626 0.00000 199 4.4994 0.00000 200 4.5978 0.00000 201 4.7686 0.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289008 Edisp (eV): -5.35160 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 79566.16603 80000.69487-86538.99167 -390.12587 357.08787 343.97842 Hartree 84348.45884 84682.47556-78755.18304 -212.87020 170.24415 200.70939 E(xc) -1470.75463 -1470.08195 -1473.63026 -0.83280 1.00436 0.95214 Local ************************160930.28148 571.08182 -488.79851 -516.49742 n-local -843.24986 -834.74957 -857.53522 -2.58442 0.23403 1.06449 augment 207.47365 208.36113 219.82923 2.04778 -2.51526 -1.71530 Kinetic 6075.20288 6073.69772 6265.08465 33.44533 -36.80315 -29.32408 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.78843 -6.62449 -5.88649 0.11811 -0.09756 -0.00363 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0.119E+02 0.489E+02 -.249E+03 -.131E+02 -.542E+02 0.256E+03 0.121E+01 0.528E+01 -.652E+01 -.203E-04 0.153E-03 -.163E-03 -.333E+02 0.215E+02 -.465E+01 0.396E+02 -.242E+02 0.595E+00 -.629E+01 0.264E+01 0.402E+01 0.863E-04 -.140E-04 -.161E-03 0.119E+02 0.489E+02 -.249E+03 -.131E+02 -.542E+02 0.256E+03 0.121E+01 0.528E+01 -.652E+01 -.203E-04 0.153E-03 -.163E-03 -.333E+02 0.215E+02 -.465E+01 0.396E+02 -.242E+02 0.595E+00 -.629E+01 0.264E+01 0.402E+01 0.863E-04 -.140E-04 -.161E-03 ----------------------------------------------------------------------------------------------- 0.566E+01 0.193E+02 0.161E+03 -.206E-12 -.465E-12 0.507E-11 -.568E+01 -.193E+02 -.162E+03 0.143E-01 -.450E-02 0.339E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04639 9.73239 15.15423 0.000174 0.012639 -0.000252 3.44115 4.78209 15.15423 0.000174 0.012639 -0.000252 6.90654 9.14827 21.22344 -0.009358 -0.002486 0.003404 3.30130 4.19798 21.22344 -0.009358 -0.002486 0.003404 3.22132 8.20391 19.00990 0.018799 -0.042985 -0.055171 3.90604 1.47955 12.67782 0.001717 -0.011149 0.009849 6.82656 3.25361 19.00990 0.018799 -0.042985 -0.055171 0.30080 6.42984 12.67782 0.001717 -0.011149 0.009849 0.86249 2.46182 18.80223 -0.023471 0.048056 -0.000800 6.41306 7.34290 12.29078 0.068402 -0.055580 0.006292 4.46772 7.41211 18.80223 -0.023471 0.048056 -0.000800 2.80783 2.39260 12.29078 0.068402 -0.055580 0.006292 3.27640 8.72462 20.49361 0.011851 0.023550 -0.048552 4.02325 0.28520 11.87072 0.005317 0.080275 0.067404 6.88164 3.77433 20.49361 0.011851 0.023550 -0.048552 0.41801 5.23550 11.87072 0.005317 0.080275 0.067404 3.12096 9.37152 18.16086 0.014299 -0.084991 0.089151 3.62308 1.01186 14.15666 0.008862 0.019804 -0.056860 6.72619 4.42123 18.16086 0.014299 -0.084991 0.089151 0.01785 5.96215 14.15666 0.008862 0.019804 -0.056860 2.05845 7.29056 18.90952 -0.008142 0.046440 -0.000515 5.19955 2.26166 12.75428 -0.077059 -0.038896 -0.017349 5.66369 2.34026 18.90952 -0.008142 0.046440 -0.000515 1.59432 7.21196 12.75428 -0.077059 -0.038896 -0.017349 1.15659 0.60539 16.59463 -0.004785 0.008502 0.008153 5.50452 8.73212 14.18777 -0.003517 0.009509 -0.010716 4.76182 5.55568 16.59463 -0.004785 0.008502 0.008153 1.89929 3.78183 14.18777 -0.003517 0.009509 -0.010716 1.86784 5.09038 16.62252 -0.003796 -0.026950 -0.010236 4.93314 4.63167 13.86441 -0.027899 -0.042948 -0.014551 5.47308 0.14009 16.62252 -0.003796 -0.026950 -0.010236 1.32791 9.58196 13.86441 -0.027899 -0.042948 -0.014551 0.57802 7.73863 15.89700 -0.001684 0.013207 0.026007 6.75829 1.87318 14.70538 0.012672 -0.025982 0.049572 4.18326 2.78834 15.89700 -0.001684 0.013207 0.026007 3.15306 6.82347 14.70538 0.012672 -0.025982 0.049572 1.22914 0.60070 20.66520 -0.044117 0.014612 0.010448 1.19883 7.87039 21.97519 -0.039961 -0.019688 0.021001 4.83438 5.55099 20.66520 -0.044117 0.014612 0.010448 4.80407 2.92010 21.97519 -0.039961 -0.019688 0.021001 1.72063 5.50836 20.73103 -0.045753 -0.027349 -0.038790 1.80285 2.92786 21.97085 -0.024268 0.017941 0.005419 5.32587 0.55806 20.73103 -0.045753 -0.027349 -0.038790 5.40809 7.87815 21.97085 -0.024268 0.017941 0.005419 3.32135 5.17358 23.13496 -0.018326 0.045935 -0.038072 3.28187 3.39335 19.38956 -0.017244 0.004772 0.003250 6.92658 0.22329 23.13496 -0.018326 0.045935 -0.038072 6.88710 8.34365 19.38956 -0.017244 0.004772 0.003250 0.95375 1.36198 17.17233 0.002063 0.002812 -0.008971 5.85203 8.18404 13.36446 0.012696 -0.009956 0.004697 4.55899 6.31228 17.17233 0.002063 0.002812 -0.008971 2.24679 3.23375 13.36446 0.012696 -0.009956 0.004697 1.88634 0.11702 17.02430 -0.016758 0.001547 -0.002473 4.83446 9.36355 13.83071 0.009784 -0.009864 -0.019555 5.49158 5.06731 17.02430 -0.016758 0.001547 -0.002473 1.22923 4.41325 13.83071 0.009784 -0.009864 -0.019555 1.14921 4.57496 16.20725 0.008272 0.006280 -0.008650 5.78872 5.14335 13.93639 0.023322 0.017802 0.001657 4.75444 9.52525 16.20725 0.008272 0.006280 -0.008650 2.18348 0.19305 13.93639 0.023322 0.017802 0.001657 1.52642 6.01380 16.58278 0.004304 0.002904 0.003793 5.05702 3.85738 13.24326 -0.003837 0.011924 0.022566 5.13165 1.06351 16.58278 0.004304 0.002904 0.003793 1.45179 8.80767 13.24326 -0.003837 0.011924 0.022566 1.49637 7.85696 15.56016 0.010858 0.012034 -0.008839 6.15880 1.98312 13.86111 -0.011263 0.009963 -0.032849 5.10161 2.90666 15.56016 0.010858 0.012034 -0.008839 2.55357 6.93341 13.86111 -0.011263 0.009963 -0.032849 0.22961 7.04091 15.19597 -0.000352 -0.004610 0.004741 0.38863 2.33294 14.48564 0.013508 0.017683 -0.004569 3.83484 2.09062 15.19597 -0.000352 -0.004610 0.004741 3.99387 7.28324 14.48564 0.013508 0.017683 -0.004569 1.07709 1.19476 19.86478 -0.000705 -0.009009 0.002069 1.13796 6.94278 21.62252 0.026050 0.014423 -0.000508 4.68233 6.14506 19.86478 -0.000705 -0.009009 0.002069 4.74319 1.99248 21.62252 0.026050 0.014423 -0.000508 2.04665 0.06944 20.47146 0.050006 -0.040582 -0.019503 2.03900 8.17873 21.52985 0.020584 0.016450 0.006701 5.65189 5.01974 20.47146 0.050006 -0.040582 -0.019503 5.64423 3.22843 21.52985 0.020584 0.016450 0.006701 0.90985 4.96153 20.52496 0.029630 0.022116 0.004437 0.95373 3.22548 21.54513 0.012845 -0.004191 0.020340 4.51509 0.01123 20.52496 0.029630 0.022116 0.004437 4.55896 8.17578 21.54513 0.012845 -0.004191 0.020340 1.88390 6.09678 19.91481 0.006472 -0.001204 0.000104 1.81303 1.97799 21.68665 -0.001639 -0.002021 0.018277 5.48913 1.14648 19.91481 0.006472 -0.001204 0.000104 5.41826 6.92829 21.68665 -0.001639 -0.002021 0.018277 2.71723 5.93152 23.23709 0.010917 -0.008620 0.003791 2.45480 3.19188 18.89117 0.003463 0.002574 -0.008684 6.32247 0.98122 23.23709 0.010917 -0.008620 0.003791 6.06004 8.14218 18.89117 0.003463 0.002574 -0.008684 -0.44517 9.53389 23.89046 -0.017150 -0.018046 0.011569 0.45598 8.00958 18.88472 0.014216 0.003351 0.001770 3.16006 4.58359 23.89046 -0.017150 -0.018046 0.011569 4.06121 3.05929 18.88472 0.014216 0.003351 0.001770 ----------------------------------------------------------------------------------- total drift: -0.005194 0.002426 -0.007387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8202897578 eV energy without entropy= -504.8202897578 energy(sigma->0) = -504.82028976 d Force = 0.1493875E-03[ 0.599E-05, 0.293E-03] d Energy = 0.1527280E-03-0.334E-05 d Force = 0.1228595E+02[ 0.123E+02, 0.123E+02] d Ewald = 0.1228595E+02 0.396E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4938070E-02 (-0.3199695E+00) number of electron 320.0000015 magnetization augmentation part 24.2820134 magnetization free energy = -0.499463749222E+03 energy without entropy= -0.499463749222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6429534E-02 (-0.7040426E-02) number of electron 320.0000015 magnetization augmentation part 24.2815500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8948 0.8948 free energy = -0.499470178756E+03 energy without entropy= -0.499470178756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3072948E-03 (-0.1662209E-03) number of electron 320.0000015 magnetization augmentation part 24.2824352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 1.0324 1.5737 free energy = -0.499469871461E+03 energy without entropy= -0.499469871461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7975927E-04 (-0.9939470E-04) number of electron 320.0000015 magnetization augmentation part 24.2824259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.0446 1.0122 1.0122 free energy = -0.499469791702E+03 energy without entropy= -0.499469791702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2759050E-05 (-0.2145044E-04) number of electron 320.0000015 magnetization augmentation part 24.2822966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 2.4094 1.0340 1.0340 0.8822 free energy = -0.499469794461E+03 energy without entropy= -0.499469794461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5393042E-05 (-0.2303544E-05) number of electron 320.0000015 magnetization augmentation part 24.2822966 magnetization free energy = -0.499469799854E+03 energy without entropy= -0.499469799854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6540 2 -41.6540 3 -44.6155 4 -44.6155 5-100.0901 6 -96.1318 7-100.0901 8 -96.1318 9 -79.8497 10 -75.7777 11 -79.8497 12 -75.7777 13 -80.1937 14 -75.4308 15 -80.1937 16 -75.4308 17 -79.4347 18 -76.2229 19 -79.4347 20 -76.2229 21 -79.7649 22 -76.0329 23 -79.7649 24 -76.0329 25 -78.5418 26 -77.1574 27 -78.5418 28 -77.1574 29 -78.4837 30 -76.6872 31 -78.4837 32 -76.6872 33 -77.5435 34 -77.3335 35 -77.5435 36 -77.3335 37 -80.7869 38 -80.6994 39 -80.7869 40 -80.6994 41 -80.7266 42 -80.5630 43 -80.7266 44 -80.5630 45 -81.5967 46 -79.8900 47 -81.5967 48 -79.8900 49 -42.4996 50 -39.4015 51 -42.4996 52 -39.4015 53 -42.2982 54 -40.6875 55 -42.2982 56 -40.6875 57 -42.3024 58 -39.9225 59 -42.3024 60 -39.9225 61 -42.0202 62 -39.8493 63 -42.0202 64 -39.8493 65 -41.4079 66 -39.7461 67 -41.4079 68 -39.7461 69 -39.9495 70 -41.0609 71 -39.9495 72 -41.0609 73 -43.7488 74 -44.1822 75 -43.7488 76 -44.1822 77 -44.1677 78 -44.0604 79 -44.1677 80 -44.0604 81 -44.0887 82 -44.0683 83 -44.0887 84 -44.0683 85 -43.5013 86 -44.0368 87 -43.5013 88 -44.0368 89 -45.4025 90 -43.2720 91 -45.4025 92 -43.2720 93 -45.4368 94 -43.2412 95 -45.4368 96 -43.2412 E-fermi : -1.7011 XC(G=0): -4.2169 alpha+bet : -3.1374 Fermi energy: -1.7011418563 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5284 2.00000 2 -28.5102 2.00000 3 -26.2988 2.00000 4 -26.2880 2.00000 5 -25.7250 2.00000 6 -25.6270 2.00000 7 -25.5439 2.00000 8 -25.4558 2.00000 9 -25.4171 2.00000 10 -25.1846 2.00000 11 -25.0725 2.00000 12 -25.0183 2.00000 13 -24.6214 2.00000 14 -24.6141 2.00000 15 -24.5261 2.00000 16 -24.5039 2.00000 17 -24.3819 2.00000 18 -24.3647 2.00000 19 -24.3382 2.00000 20 -24.3231 2.00000 21 -24.1480 2.00000 22 -24.0480 2.00000 23 -23.3199 2.00000 24 -23.2921 2.00000 25 -23.2013 2.00000 26 -23.1962 2.00000 27 -22.1771 2.00000 28 -22.1763 2.00000 29 -21.8692 2.00000 30 -21.8652 2.00000 31 -21.7084 2.00000 32 -21.6288 2.00000 33 -21.3631 2.00000 34 -21.2498 2.00000 35 -20.4703 2.00000 36 -20.4013 2.00000 37 -20.3766 2.00000 38 -20.3424 2.00000 39 -20.1737 2.00000 40 -20.1075 2.00000 41 -14.8431 2.00000 42 -14.4589 2.00000 43 -14.1388 2.00000 44 -14.1150 2.00000 45 -13.8674 2.00000 46 -13.7431 2.00000 47 -13.4893 2.00000 48 -13.1469 2.00000 49 -12.9510 2.00000 50 -12.8447 2.00000 51 -12.8248 2.00000 52 -12.8183 2.00000 53 -12.5966 2.00000 54 -12.5682 2.00000 55 -12.0316 2.00000 56 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-2.3406 2.00000 158 -2.2370 2.00000 159 -2.0471 2.00000 160 -2.0299 2.00000 161 -1.4309 0.00000 162 -0.1973 0.00000 163 0.0446 0.00000 164 0.4685 0.00000 165 1.0562 0.00000 166 1.2811 0.00000 167 1.6429 0.00000 168 1.8680 0.00000 169 1.9760 0.00000 170 2.0076 0.00000 171 2.0602 0.00000 172 2.3391 0.00000 173 2.4848 0.00000 174 2.4866 0.00000 175 2.6733 0.00000 176 2.7744 0.00000 177 2.8926 0.00000 178 2.9228 0.00000 179 2.9574 0.00000 180 3.0067 0.00000 181 3.0501 0.00000 182 3.2023 0.00000 183 3.2794 0.00000 184 3.3240 0.00000 185 3.4700 0.00000 186 3.5027 0.00000 187 3.5408 0.00000 188 3.7367 0.00000 189 3.7516 0.00000 190 3.8002 0.00000 191 3.8547 0.00000 192 3.9625 0.00000 193 4.1289 0.00000 194 4.1295 0.00000 195 4.1803 0.00000 196 4.2321 0.00000 197 4.2659 0.00000 198 4.4805 0.00000 199 4.5052 0.00000 200 4.6022 0.00000 201 4.7758 0.00000 202 5.0533 0.00000 203 5.0677 0.00000 204 5.0795 0.00000 205 5.1637 0.00000 206 5.2335 0.00000 207 5.2336 0.00000 208 5.3159 0.00000 209 5.3467 0.00000 210 5.3968 0.00000 211 5.4781 0.00000 212 5.5035 0.00000 213 5.5471 0.00000 214 5.5728 0.00000 215 5.6354 0.00000 216 5.6630 0.00000 217 5.7385 0.00000 218 5.7871 0.00000 219 5.8086 0.00000 220 5.8433 0.00000 221 5.8736 0.00000 222 5.9456 0.00000 223 6.0049 0.00000 224 6.0393 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5218 2.00000 2 -28.5126 2.00000 3 -26.2956 2.00000 4 -26.2901 2.00000 5 -25.7067 2.00000 6 -25.6605 2.00000 7 -25.5173 2.00000 8 -25.4754 2.00000 9 -25.3702 2.00000 10 -25.2553 2.00000 11 -25.0628 2.00000 12 -25.0365 2.00000 13 -24.6699 2.00000 14 -24.6596 2.00000 15 -24.5197 2.00000 16 -24.5086 2.00000 17 -24.4483 2.00000 18 -24.4328 2.00000 19 -24.2131 2.00000 20 -24.1805 2.00000 21 -24.1272 2.00000 22 -24.0504 2.00000 23 -23.3150 2.00000 24 -23.3012 2.00000 25 -23.1990 2.00000 26 -23.1966 2.00000 27 -22.1730 2.00000 28 -22.1722 2.00000 29 -21.9078 2.00000 30 -21.9057 2.00000 31 -21.6580 2.00000 32 -21.6190 2.00000 33 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OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8227222096 eV energy without entropy= -504.8227222096 energy(sigma->0) = -504.82272221 d Force = 0.2389616E-02[ 0.190E-02, 0.288E-02] d Energy = 0.2432452E-02-0.428E-04 d Force =-0.3571947E+02[-0.357E+02,-0.357E+02] d Ewald =-0.3571947E+02-0.188E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002432 1 .order -0.002390 -0.002880 -0.001899 (g-gl).g = 0.778E-02 g.g = 0.936E-02 gl.gl = 0.730E-02 g(Force) = 0.936E-02 g(Stress)= 0.000E+00 ortho =-0.412E-04 gamma = 1.06586 trial = 0.30915 opt step = 0.68725 (harmonic = 0.90739) maximal distance =0.01295699 next E = -504.823962 (d E = -0.00367) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9059612E-02 (-0.4790196E+00) number of electron 320.0000014 magnetization augmentation part 24.2812957 magnetization free energy = -0.499460734849E+03 energy without entropy= -0.499460734849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9678069E-02 (-0.1055490E-01) number of electron 320.0000014 magnetization augmentation part 24.2809064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9008 0.9008 free energy = -0.499470412918E+03 energy without entropy= -0.499470412918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4434328E-03 (-0.2454450E-03) number of electron 320.0000014 magnetization augmentation part 24.2818497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 1.0282 1.5968 free energy = -0.499469969486E+03 energy without entropy= -0.499469969486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1077902E-03 (-0.1477527E-03) number of electron 320.0000014 magnetization augmentation part 24.2818163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 2.0531 1.0151 1.0151 free energy = -0.499469861695E+03 energy without entropy= -0.499469861695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7922023E-05 (-0.3235741E-04) number of electron 320.0000014 magnetization augmentation part 24.2816425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 2.4167 1.0367 1.0367 0.8788 free energy = -0.499469869617E+03 energy without entropy= -0.499469869617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1081030E-04 (-0.3513432E-05) number of electron 320.0000014 magnetization augmentation part 24.2816978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 2.4360 1.5836 1.0394 0.9985 0.9985 free energy = -0.499469880428E+03 energy without entropy= -0.499469880428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.6054117E-05 (-0.4691520E-06) number of electron 320.0000014 magnetization augmentation part 24.2816978 magnetization free energy = -0.499469886482E+03 energy without entropy= -0.499469886482E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6104 4 -44.6104 5-100.0861 6 -96.1418 7-100.0861 8 -96.1418 9 -79.8500 10 -75.7810 11 -79.8500 12 -75.7810 13 -80.1833 14 -75.4439 15 -80.1833 16 -75.4439 17 -79.4326 18 -76.2267 19 -79.4326 20 -76.2267 21 -79.7640 22 -76.0527 23 -79.7640 24 -76.0527 25 -78.5416 26 -77.1634 27 -78.5416 28 -77.1634 29 -78.4858 30 -76.6952 31 -78.4858 32 -76.6952 33 -77.5405 34 -77.3391 35 -77.5405 36 -77.3391 37 -80.7821 38 -80.6928 39 -80.7821 40 -80.6928 41 -80.7234 42 -80.5564 43 -80.7234 44 -80.5564 45 -81.5891 46 -79.8862 47 -81.5891 48 -79.8862 49 -42.5034 50 -39.4086 51 -42.5034 52 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0.615E+00 -.627E+01 0.262E+01 0.402E+01 0.385E-04 -.363E-04 -.531E-03 ----------------------------------------------------------------------------------------------- 0.604E+01 0.184E+02 0.163E+03 0.583E-12 0.657E-12 -.256E-11 -.603E+01 -.184E+02 -.162E+03 -.304E-02 -.438E-02 -.210E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.05233 9.72906 15.15471 -0.008405 0.012079 0.012366 3.44709 4.77876 15.15471 -0.008405 0.012079 0.012366 6.90195 9.14900 21.22272 -0.018974 -0.002568 0.009852 3.29672 4.19870 21.22272 -0.018974 -0.002568 0.009852 3.21913 8.20280 19.00866 0.020681 -0.016337 0.025262 3.91588 1.47752 12.68317 -0.125762 -0.012318 0.032093 6.82436 3.25250 19.00866 0.020681 -0.016337 0.025262 0.31064 6.42781 12.68317 -0.125762 -0.012318 0.032093 0.86015 2.46155 18.80308 -0.010532 0.019827 -0.009541 6.42197 7.33879 12.29028 0.108201 -0.082028 0.012431 4.46539 7.41185 18.80308 -0.010532 0.019827 -0.009541 2.81674 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0.040240 5.48351 1.14480 19.90999 0.002713 0.012668 -0.025624 5.41443 6.92884 21.68636 -0.003358 0.066242 0.040240 2.71372 5.94447 23.22452 0.024800 -0.021167 -0.003634 2.45141 3.19308 18.89042 0.003517 0.004032 -0.008625 6.31895 0.99418 23.22452 0.024800 -0.021167 -0.003634 6.05665 8.14337 18.89042 0.003517 0.004032 -0.008625 -0.47580 9.54470 23.88896 -0.010838 -0.023667 0.003780 0.45310 8.01249 18.88304 -0.017117 0.015545 0.022275 3.12944 4.59441 23.88896 -0.010838 -0.023667 0.003780 4.05834 3.06220 18.88304 -0.017117 0.015545 0.022275 ----------------------------------------------------------------------------------- total drift: 0.004282 0.000022 0.007321 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8244226308 eV energy without entropy= -504.8244226308 energy(sigma->0) = -504.82442263 d Force = 0.1638725E-02[ 0.955E-03, 0.232E-02] d Energy = 0.1700421E-02-0.617E-04 d Force =-0.4360938E+02[-0.436E+02,-0.437E+02] d Ewald =-0.4360938E+02-0.169E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4059187E-01 (-0.1915118E+01) number of electron 320.0000014 magnetization augmentation part 24.2791030 magnetization free energy = -0.499429288562E+03 energy without entropy= -0.499429288562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3868323E-01 (-0.4218092E-01) number of electron 320.0000014 magnetization augmentation part 24.2801022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 0.9118 free energy = -0.499467971793E+03 energy without entropy= -0.499467971793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1796902E-02 (-0.9862444E-03) number of electron 320.0000014 magnetization augmentation part 24.2805772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 1.0399 1.5765 free energy = -0.499466174891E+03 energy without entropy= -0.499466174891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4371658E-03 (-0.5729948E-03) number of electron 320.0000014 magnetization augmentation part 24.2801393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 2.0573 1.0290 1.0290 free energy = -0.499465737725E+03 energy without entropy= -0.499465737725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2887494E-04 (-0.1277525E-03) number of electron 320.0000014 magnetization augmentation part 24.2798882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.4193 1.0452 1.0452 0.8631 free energy = -0.499465766600E+03 energy without entropy= -0.499465766600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3547778E-04 (-0.1391711E-04) number of electron 320.0000014 magnetization augmentation part 24.2799891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 2.4418 1.4836 1.0772 0.9955 0.9955 free energy = -0.499465802078E+03 energy without entropy= -0.499465802078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1543776E-04 (-0.2093050E-05) number of electron 320.0000014 magnetization augmentation part 24.2800443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 2.6186 1.9475 0.9861 0.9861 0.8743 1.1235 free energy = -0.499465817516E+03 energy without entropy= -0.499465817516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1412840E-04 (-0.9037053E-06) number of electron 320.0000014 magnetization augmentation part 24.2800285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.5672 1.6282 1.6282 1.0721 0.9295 0.9967 0.9967 free energy = -0.499465831644E+03 energy without entropy= -0.499465831644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.9928688E-05 (-0.2825578E-06) number of electron 320.0000014 magnetization augmentation part 24.2800285 magnetization free energy = -0.499465841573E+03 energy without entropy= -0.499465841573E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the 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0.005666 -0.008155 -0.50949 9.55661 23.88731 -0.000814 -0.015545 -0.022064 0.44994 8.01569 18.88119 -0.051340 0.028702 0.045025 3.09574 4.60631 23.88731 -0.000814 -0.015545 -0.022064 4.05517 3.06540 18.88119 -0.051340 0.028702 0.045025 ----------------------------------------------------------------------------------- total drift: 0.000042 -0.000442 0.007194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8236155301 eV energy without entropy= -504.8236155301 energy(sigma->0) = -504.82361553 d Force =-0.8722011E-03[-0.365E-02, 0.191E-02] d Energy =-0.8071007E-03-0.651E-04 d Force =-0.8696768E+02[-0.868E+02,-0.871E+02] d Ewald =-0.8696762E+02-0.582E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1256610E-01 (-0.8254083E+00) number of electron 320.0000013 magnetization augmentation part 24.2818830 magnetization free energy = -0.499453265544E+03 energy without entropy= -0.499453265544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1683826E-01 (-0.1835262E-01) number of electron 320.0000013 magnetization augmentation part 24.2847584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8637 0.8637 free energy = -0.499470103801E+03 energy without entropy= -0.499470103801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7701000E-03 (-0.4276282E-03) number of electron 320.0000013 magnetization augmentation part 24.2814655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 1.0417 1.5705 free energy = -0.499469333701E+03 energy without entropy= -0.499469333701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2049684E-03 (-0.2860129E-03) number of electron 320.0000013 magnetization augmentation part 24.2808460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 1.9660 0.9946 0.9946 free energy = -0.499469128732E+03 energy without entropy= -0.499469128732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4161848E-07 (-0.6003325E-04) number of electron 320.0000013 magnetization augmentation part 24.2812311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 2.3892 0.9302 1.0137 1.0137 free energy = -0.499469128774E+03 energy without entropy= -0.499469128774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1615956E-04 (-0.7145264E-05) number of electron 320.0000013 magnetization augmentation part 24.2811236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 2.4066 1.6300 1.0001 0.9969 0.9969 free energy = -0.499469144934E+03 energy without entropy= -0.499469144934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.4246598E-05 (-0.7246759E-06) number of electron 320.0000013 magnetization augmentation part 24.2811236 magnetization free energy = -0.499469149180E+03 energy without entropy= -0.499469149180E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6593 2 -41.6593 3 -44.6038 4 -44.6038 5-100.0816 6 -96.1534 7-100.0816 8 -96.1534 9 -79.8484 10 -75.7871 11 -79.8484 12 -75.7871 13 -80.1740 14 -75.4580 15 -80.1740 16 -75.4580 17 -79.4295 18 -76.2337 19 -79.4295 20 -76.2337 21 -79.7622 22 -76.0710 23 -79.7622 24 -76.0710 25 -78.5415 26 -77.1712 27 -78.5415 28 -77.1712 29 -78.4883 30 -76.7040 31 -78.4883 32 -76.7040 33 -77.5398 34 -77.3458 35 -77.5398 36 -77.3458 37 -80.7768 38 -80.6853 39 -80.7768 40 -80.6853 41 -80.7183 42 -80.5484 43 -80.7183 44 -80.5484 45 -81.5789 46 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3.77545 14.18531 0.016833 -0.008381 0.020478 1.87132 5.07925 16.62206 0.024634 0.051845 0.007969 4.93483 4.63846 13.85749 -0.005847 -0.013104 -0.001107 5.47656 0.12895 16.62206 0.024634 0.051845 0.007969 1.32959 9.58876 13.85749 -0.005847 -0.013104 -0.001107 0.58548 7.74472 15.90021 0.075440 -0.024604 -0.066802 6.76264 1.87231 14.71671 0.051526 0.022726 -0.018121 4.19071 2.79443 15.90021 0.075440 -0.024604 -0.066802 3.15741 6.82261 14.71671 0.051526 0.022726 -0.018121 1.22237 0.60063 20.66703 0.079439 -0.051939 -0.024124 1.18960 7.86775 21.97384 0.066105 0.058540 -0.013579 4.82761 5.55093 20.66703 0.079439 -0.051939 -0.024124 4.79483 2.91745 21.97384 0.066105 0.058540 -0.013579 1.71116 5.50726 20.72227 0.099984 0.038704 0.047487 1.79595 2.93089 21.97157 0.005002 -0.095573 -0.013615 5.31639 0.55696 20.72227 0.099984 0.038704 0.047487 5.40119 7.88118 21.97157 0.005002 -0.095573 -0.013615 3.30506 5.17962 23.13163 -0.047264 0.073577 -0.016905 3.27665 3.39506 19.38926 0.032415 -0.017059 -0.034110 6.91030 0.22933 23.13163 -0.047264 0.073577 -0.016905 6.88189 8.34535 19.38926 0.032415 -0.017059 -0.034110 0.95812 1.36410 17.16990 -0.005221 0.029932 0.009491 5.86398 8.17516 13.36578 0.017984 -0.019734 -0.012931 4.56335 6.31440 17.16990 -0.005221 0.029932 0.009491 2.25874 3.22486 13.36578 0.017984 -0.019734 -0.012931 1.89121 0.11950 17.02778 -0.012026 -0.003487 0.001389 4.84605 9.35293 13.81928 -0.015524 0.015095 -0.041679 5.49644 5.06980 17.02778 -0.012026 -0.003487 0.001389 1.24082 4.40263 13.81928 -0.015524 0.015095 -0.041679 1.15356 4.57301 16.19670 -0.036003 -0.024876 -0.034153 5.79176 5.14785 13.93528 0.008129 0.008085 0.002193 4.75880 9.52330 16.19670 -0.036003 -0.024876 -0.034153 2.18652 0.19756 13.93528 0.008129 0.008085 0.002193 1.53546 6.00568 16.58816 0.019818 -0.040643 0.007675 5.06284 3.86179 13.24227 -0.000239 -0.000294 0.005607 5.14070 1.05538 16.58816 0.019818 -0.040643 0.007675 1.45760 8.81209 13.24227 -0.000239 -0.000294 0.005607 1.50847 7.85449 15.56597 -0.082800 0.002856 0.033603 6.16494 1.98318 13.86887 0.010279 -0.000052 0.011318 5.11370 2.90419 15.56597 -0.082800 0.002856 0.033603 2.55970 6.93348 13.86887 0.010279 -0.000052 0.011318 0.23708 7.04266 15.19835 0.013125 0.028458 0.045397 0.39511 2.33123 14.49545 -0.043470 -0.014886 0.016853 3.84231 2.09236 15.19835 0.013125 0.028458 0.045397 4.00034 7.28152 14.49545 -0.043470 -0.014886 0.016853 1.07080 1.19487 19.86644 0.000729 -0.012488 0.006587 1.12935 6.94248 21.61876 0.013594 -0.032432 -0.019391 4.67603 6.14516 19.86644 0.000729 -0.012488 0.006587 4.73458 1.99219 21.61876 0.013594 -0.032432 -0.019391 2.04238 0.06690 20.47056 -0.060259 0.027379 0.015237 2.03175 8.17776 21.52661 -0.058876 -0.013135 0.049781 5.64761 5.01720 20.47056 -0.060259 0.027379 0.015237 5.63698 3.22747 21.52661 -0.058876 -0.013135 0.049781 0.90323 4.96270 20.52064 -0.097920 -0.063043 -0.037600 0.94740 3.22645 21.54483 -0.016107 0.010879 0.006122 4.50847 0.01241 20.52064 -0.097920 -0.063043 -0.037600 4.55264 8.17674 21.54483 -0.016107 0.010879 0.006122 1.87615 6.09446 19.90816 0.001095 0.017524 -0.034726 1.80775 1.97875 21.68624 -0.004067 0.091757 0.048980 5.48139 1.14417 19.90816 0.001095 0.017524 -0.034726 5.41299 6.92905 21.68624 -0.004067 0.091757 0.048980 2.71239 5.94937 23.21977 0.032006 -0.028747 -0.005901 2.45013 3.19353 18.89013 0.003791 0.004606 -0.008014 6.31763 0.99907 23.21977 0.032006 -0.028747 -0.005901 6.05537 8.14382 18.89013 0.003791 0.004606 -0.008014 -0.48736 9.54879 23.88839 -0.008651 -0.022287 -0.002684 0.45202 8.01359 18.88240 -0.028807 0.020067 0.030392 3.11787 4.59849 23.88839 -0.008651 -0.022287 -0.002684 4.05725 3.06329 18.88240 -0.028807 0.020067 0.030392 ----------------------------------------------------------------------------------- total drift: -0.000647 -0.001567 -0.003263 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8247947609 eV energy without entropy= -504.8247947609 energy(sigma->0) = -504.82479476 d Force = 0.1103998E-02[-0.192E-03, 0.240E-02] d Energy = 0.1179231E-02-0.752E-04 d Force = 0.5707796E+02[ 0.572E+02, 0.570E+02] d Ewald = 0.5707794E+02 0.193E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1373110E-02 (-0.1270460E+00) number of electron 320.0000013 magnetization augmentation part 24.2824491 magnetization free energy = -0.499467771823E+03 energy without entropy= -0.499467771823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2555698E-02 (-0.2766970E-02) number of electron 320.0000013 magnetization augmentation part 24.2813156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8289 0.8289 free energy = -0.499470327522E+03 energy without entropy= -0.499470327522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1067873E-03 (-0.6019227E-04) number of electron 320.0000013 magnetization augmentation part 24.2821943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 0.9380 1.9278 free energy = -0.499470220735E+03 energy without entropy= -0.499470220735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1935426E-04 (-0.7151435E-04) number of electron 320.0000013 magnetization augmentation part 24.2826345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 2.1757 0.8530 0.8530 free energy = -0.499470201380E+03 energy without entropy= -0.499470201380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1061507E-04 (-0.1369805E-04) number of electron 320.0000013 magnetization augmentation part 24.2824499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.5083 0.8784 0.9531 0.9531 free energy = -0.499470190765E+03 energy without entropy= -0.499470190765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2180677E-06 (-0.2330765E-05) number of electron 320.0000013 magnetization augmentation part 24.2824499 magnetization free energy = -0.499470190983E+03 energy without entropy= -0.499470190983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6054 4 -44.6054 5-100.0807 6 -96.1526 7-100.0807 8 -96.1526 9 -79.8507 10 -75.7915 11 -79.8507 12 -75.7915 13 -80.1733 14 -75.4578 15 -80.1733 16 -75.4578 17 -79.4274 18 -76.2334 19 -79.4274 20 -76.2334 21 -79.7617 22 -76.0677 23 -79.7617 24 -76.0677 25 -78.5410 26 -77.1715 27 -78.5410 28 -77.1715 29 -78.4892 30 -76.7038 31 -78.4892 32 -76.7038 33 -77.5383 34 -77.3445 35 -77.5383 36 -77.3445 37 -80.7772 38 -80.6867 39 -80.7772 40 -80.6867 41 -80.7183 42 -80.5509 43 -80.7183 44 -80.5509 45 -81.5800 46 -79.8824 47 -81.5800 48 -79.8824 49 -42.5056 50 -39.4185 51 -42.5056 52 -39.4185 53 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0.261E+01 0.402E+01 0.968E-05 -.244E-04 -.167E-04 ----------------------------------------------------------------------------------------------- 0.610E+01 0.179E+02 0.163E+03 0.377E-12 0.558E-12 0.706E-11 -.613E+01 -.179E+02 -.163E+03 0.296E-01 -.108E-01 0.112E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.05619 9.72692 15.15512 -0.012587 0.013213 0.019836 3.45095 4.77662 15.15512 -0.012587 0.013213 0.019836 6.89884 9.14947 21.22230 -0.023403 -0.002330 0.013498 3.29360 4.19917 21.22230 -0.023403 -0.002330 0.013498 3.21778 8.20204 19.00809 0.010892 0.003059 0.061944 3.92163 1.47612 12.68688 -0.141883 -0.018150 0.049656 6.82301 3.25175 19.00809 0.010892 0.003059 0.061944 0.31640 6.42642 12.68688 -0.141883 -0.018150 0.049656 0.85859 2.46141 18.80359 0.001812 -0.002333 -0.013197 6.42836 7.33571 12.29000 0.095118 -0.071835 0.005479 4.46383 7.41171 18.80359 0.001812 -0.002333 -0.013197 2.82312 2.38541 12.29000 0.095118 -0.071835 0.005479 3.26947 8.72243 20.49341 -0.012596 0.000000 -0.039484 4.04291 0.27695 11.88850 0.018779 0.036204 0.031039 6.87471 3.77214 20.49341 -0.012596 0.000000 -0.039484 0.43768 5.22725 11.88850 0.018779 0.036204 0.031039 3.12234 9.37214 18.16522 0.005980 -0.001833 -0.004983 3.62972 1.01482 14.16608 0.016028 0.038345 -0.047065 6.72758 4.42185 18.16522 0.005980 -0.001833 -0.004983 0.02449 5.96512 14.16608 0.016028 0.038345 -0.047065 2.05313 7.29385 18.90485 -0.030901 -0.001652 -0.022730 5.21078 2.25915 12.76459 0.019260 0.009618 -0.015676 5.65836 2.34355 18.90485 -0.030901 -0.001652 -0.022730 1.60554 7.20944 12.76459 0.019260 0.009618 -0.015676 1.16326 0.60648 16.59552 -0.002408 -0.010267 -0.012467 5.51509 8.72441 14.18490 0.015057 -0.007730 0.017857 4.76849 5.55677 16.59552 -0.002408 -0.010267 -0.012467 1.90985 3.77411 14.18490 0.015057 -0.007730 0.017857 1.87213 5.07719 16.62200 0.019286 0.043644 0.004100 4.93514 4.63979 13.85607 0.001176 -0.000511 0.006617 5.47737 0.12690 16.62200 0.019286 0.043644 0.004100 1.32991 9.59009 13.85607 0.001176 -0.000511 0.006617 0.58731 7.74586 15.90059 0.061521 -0.031382 -0.067631 6.76375 1.87223 14.71894 0.043955 0.022151 -0.024957 4.19255 2.79557 15.90059 0.061521 -0.031382 -0.067631 3.15851 6.82252 14.71894 0.043955 0.022151 -0.024957 1.22132 0.60040 20.66730 0.081629 -0.051435 -0.026830 1.18798 7.86745 21.97350 0.067439 0.054477 -0.014766 4.82656 5.55070 20.66730 0.081629 -0.051435 -0.026830 4.79322 2.91716 21.97350 0.067439 0.054477 -0.014766 1.70964 5.50719 20.72068 0.098140 0.033988 0.055126 1.79457 2.93110 21.97166 0.005783 -0.084103 -0.010795 5.31488 0.55690 20.72068 0.098140 0.033988 0.055126 5.39980 7.88140 21.97166 0.005783 -0.084103 -0.010795 3.30154 5.18116 23.13088 -0.040517 0.047652 -0.000482 3.27572 3.39533 19.38906 0.028113 -0.015303 -0.030791 6.90678 0.23087 23.13088 -0.040517 0.047652 -0.000482 6.88096 8.34563 19.38906 0.028113 -0.015303 -0.030791 0.95899 1.36466 17.16944 -0.004771 0.027425 0.006739 5.86649 8.17326 13.36600 0.016463 -0.017743 -0.011254 4.56422 6.31496 17.16944 -0.004771 0.027425 0.006739 2.26126 3.22296 13.36600 0.016463 -0.017743 -0.011254 1.89215 0.11999 17.02850 -0.009676 -0.005598 0.002663 4.84835 9.35082 13.81677 -0.013222 0.013839 -0.043219 5.49738 5.07029 17.02850 -0.009676 -0.005598 0.002663 1.24312 4.40053 13.81677 -0.013222 0.013839 -0.043219 1.15430 4.57250 16.19440 -0.029323 -0.020115 -0.030620 5.79241 5.14881 13.93507 0.000573 0.003099 0.002056 4.75953 9.52280 16.19440 -0.029323 -0.020115 -0.030620 2.18717 0.19851 13.93507 0.000573 0.003099 0.002056 1.53739 6.00385 16.58929 0.018363 -0.035609 0.007657 5.06402 3.86269 13.24209 0.001214 -0.008786 -0.000996 5.14263 1.05355 16.58929 0.018363 -0.035609 0.007657 1.45879 8.81299 13.24209 0.001214 -0.008786 -0.000996 1.51059 7.85399 15.56730 -0.073106 0.003990 0.030291 6.16623 1.98320 13.87051 0.010745 -0.001011 0.015022 5.11583 2.90370 15.56730 -0.073106 0.003990 0.030291 2.56100 6.93349 13.87051 0.010745 -0.001011 0.015022 0.23866 7.04313 15.19903 0.015356 0.031863 0.048339 0.39625 2.33081 14.49752 -0.039447 -0.013177 0.016378 3.84389 2.09284 15.19903 0.015356 0.031863 0.048339 4.00148 7.28111 14.49752 -0.039447 -0.013177 0.016378 1.06952 1.19484 19.86681 0.002800 -0.014890 0.008167 1.12764 6.94229 21.61792 0.013407 -0.029325 -0.018973 4.67475 6.14513 19.86681 0.002800 -0.014890 0.008167 4.73288 1.99199 21.61792 0.013407 -0.029325 -0.018973 2.04125 0.06650 20.47044 -0.063222 0.029609 0.015797 2.03002 8.17751 21.52616 -0.057165 -0.012426 0.049244 5.64649 5.01679 20.47044 -0.063222 0.029609 0.015797 5.63526 3.22722 21.52616 -0.057165 -0.012426 0.049244 0.90147 4.96268 20.51961 -0.095494 -0.062354 -0.037713 0.94604 3.22669 21.54479 -0.016428 0.010786 0.005617 4.50671 0.01238 20.51961 -0.095494 -0.062354 -0.037713 4.55128 8.17698 21.54479 -0.016428 0.010786 0.005617 1.87457 6.09406 19.90666 0.001626 0.021210 -0.039622 1.80666 1.97929 21.68637 -0.003637 0.080220 0.046147 5.47981 1.14377 19.90666 0.001626 0.021210 -0.039622 5.41189 6.92959 21.68637 -0.003637 0.080220 0.046147 2.71154 5.95289 23.21621 0.021986 -0.015301 -0.005098 2.44920 3.19388 18.88988 0.005438 0.004874 -0.008139 6.31677 1.00260 23.21621 0.021986 -0.015301 -0.005098 6.05443 8.14418 18.88988 0.005438 0.004874 -0.008139 -0.49601 9.55174 23.88796 -0.003166 -0.011929 -0.018871 0.45109 8.01449 18.88206 -0.024987 0.017866 0.027091 3.10922 4.60144 23.88796 -0.003166 -0.011929 -0.018871 4.05632 3.06420 18.88206 -0.024987 0.017866 0.027091 ----------------------------------------------------------------------------------- total drift: -0.002585 0.000994 -0.000379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8265345704 eV energy without entropy= -504.8265345704 energy(sigma->0) = -504.82653457 d Force = 0.1730017E-02[ 0.158E-02, 0.188E-02] d Energy = 0.1739809E-02-0.979E-05 d Force =-0.2402321E+02[-0.240E+02,-0.240E+02] d Ewald =-0.2402322E+02 0.287E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001740 1 .order -0.001730 -0.001879 -0.001581 (g-gl).g = 0.209E-01 g.g = 0.208E-01 gl.gl = 0.936E-02 g(Force) = 0.208E-01 g(Stress)= 0.000E+00 ortho = 0.387E-03 gamma = 2.22960 trial = 0.08672 opt step = 0.34687 (harmonic = 0.54536) maximal distance =0.01409997 next E = -504.830704 (d E = -0.00591) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1994410E-01 (-0.1145585E+01) number of electron 320.0000014 magnetization augmentation part 24.2858694 magnetization free energy = -0.499450246666E+03 energy without entropy= -0.499450246666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2307379E-01 (-0.2494208E-01) number of electron 320.0000014 magnetization augmentation part 24.2839696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8538 0.8538 free energy = -0.499473320460E+03 energy without entropy= -0.499473320460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1016768E-02 (-0.5396283E-03) number of electron 320.0000014 magnetization augmentation part 24.2855554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 0.9400 1.8973 free energy = -0.499472303692E+03 energy without entropy= -0.499472303692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2014846E-03 (-0.6041277E-03) number of electron 320.0000014 magnetization augmentation part 24.2863130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 2.1598 0.8655 0.8655 free energy = -0.499472102207E+03 energy without entropy= -0.499472102207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7586373E-04 (-0.1159362E-03) number of electron 320.0000014 magnetization augmentation part 24.2858617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.4924 0.8705 0.9650 0.9650 free energy = -0.499472026343E+03 energy without entropy= -0.499472026343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1293088E-04 (-0.1868495E-04) number of electron 320.0000014 magnetization augmentation part 24.2858488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.4890 1.0343 1.0343 1.0147 1.0147 free energy = -0.499472039274E+03 energy without entropy= -0.499472039274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4119946E-05 (-0.2974275E-05) number of electron 320.0000014 magnetization augmentation part 24.2858488 magnetization free energy = -0.499472043394E+03 energy without entropy= -0.499472043394E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- 7.06106 9.72426 15.15577 -0.016493 0.016984 0.023107 3.45582 4.77397 15.15577 -0.016493 0.016984 0.023107 6.89469 9.15005 21.22187 -0.026107 -0.001559 0.013012 3.28945 4.19975 21.22187 -0.026107 -0.001559 0.013012 3.21620 8.20103 19.00777 -0.021451 0.030707 0.076121 3.92775 1.47425 12.69194 -0.045638 -0.033156 0.071002 6.82143 3.25074 19.00777 -0.021451 0.030707 0.076121 0.32252 6.42454 12.69194 -0.045638 -0.033156 0.071002 0.85655 2.46131 18.80414 0.023051 -0.036688 -0.012913 6.43742 7.33109 12.28973 0.016785 -0.014679 -0.018336 4.46178 7.41160 18.80414 0.023051 -0.036688 -0.012913 2.83218 2.38080 12.28973 0.016785 -0.014679 -0.018336 3.26580 8.72135 20.49278 -0.010557 -0.008130 -0.010517 4.05314 0.27329 11.89797 0.016910 -0.011092 0.003984 6.87104 3.77105 20.49278 -0.010557 -0.008130 -0.010517 0.44790 5.22358 11.89797 0.016910 -0.011092 0.003984 3.12312 9.37231 18.16752 0.003721 0.033800 -0.044452 3.63333 1.01674 14.17024 0.000796 0.034700 -0.010067 6.72835 4.42201 18.16752 0.003721 0.033800 -0.044452 0.02809 5.96704 14.17024 0.000796 0.034700 -0.010067 2.05008 7.29557 18.90224 -0.026327 -0.020365 -0.025673 5.21667 2.25794 12.76965 0.028207 0.015502 -0.005493 5.65531 2.34528 18.90224 -0.026327 -0.020365 -0.025673 1.61143 7.20824 12.76965 0.028207 0.015502 -0.005493 1.16665 0.60688 16.59583 -0.007298 0.002050 -0.007279 5.52064 8.72040 14.18365 0.012981 -0.009008 0.007971 4.77188 5.55718 16.59583 -0.007298 0.002050 -0.007279 1.91540 3.77010 14.18365 0.012981 -0.009008 0.007971 1.87457 5.07102 16.62183 0.001746 0.013432 -0.011326 4.93610 4.64379 13.85181 0.024149 0.038448 0.026027 5.47981 0.12072 16.62183 0.001746 0.013432 -0.011326 1.33087 9.59409 13.85181 0.024149 0.038448 0.026027 0.59283 7.74928 15.90172 0.023676 -0.050156 -0.072398 6.76706 1.87198 14.72566 0.024137 0.021557 -0.043577 4.19806 2.79899 15.90172 0.023676 -0.050156 -0.072398 3.16182 6.82228 14.72566 0.024137 0.021557 -0.043577 1.21817 0.59971 20.66812 0.085560 -0.049252 -0.035439 1.18315 7.86657 21.97250 0.067672 0.040419 -0.019092 4.82341 5.55001 20.66812 0.085560 -0.049252 -0.035439 4.78839 2.91627 21.97250 0.067672 0.040419 -0.019092 1.70510 5.50700 20.71591 0.088991 0.019392 0.074733 1.79040 2.93176 21.97194 0.004968 -0.047648 -0.003011 5.31033 0.55671 20.71591 0.088991 0.019392 0.074733 5.39564 7.88205 21.97194 0.004968 -0.047648 -0.003011 3.29097 5.18579 23.12862 -0.029930 -0.025852 0.051282 3.27293 3.39617 19.38845 0.012716 -0.009657 -0.021849 6.89621 0.23549 23.12862 -0.029930 -0.025852 0.051282 6.87817 8.34646 19.38845 0.012716 -0.009657 -0.021849 0.96159 1.36634 17.16807 -0.003551 0.020021 -0.001052 5.87404 8.16757 13.36665 0.011279 -0.010899 -0.004943 4.56683 6.31663 17.16807 -0.003551 0.020021 -0.001052 2.26881 3.21727 13.36665 0.011279 -0.010899 -0.004943 1.89498 0.12147 17.03065 -0.003109 -0.011570 0.006873 4.85526 9.34451 13.80925 -0.006368 0.010036 -0.047953 5.50021 5.07177 17.03065 -0.003109 -0.011570 0.006873 1.25002 4.39421 13.80925 -0.006368 0.010036 -0.047953 1.15652 4.57100 16.18751 -0.007751 -0.004672 -0.017976 5.79437 5.15167 13.93442 -0.023191 -0.012332 0.001817 4.76175 9.52129 16.18751 -0.007751 -0.004672 -0.017976 2.18914 0.20138 13.93442 -0.023191 -0.012332 0.001817 1.54319 5.99836 16.59268 0.013835 -0.020148 0.008286 5.06758 3.86540 13.24156 0.005673 -0.033315 -0.019949 5.14842 1.04806 16.59268 0.013835 -0.020148 0.008286 1.46235 8.81569 13.24156 0.005673 -0.033315 -0.019949 1.51696 7.85252 15.57128 -0.045512 0.007260 0.021513 6.17012 1.98324 13.87541 0.012569 -0.003875 0.027160 5.12220 2.90222 15.57128 -0.045512 0.007260 0.021513 2.56489 6.93353 13.87541 0.012569 -0.003875 0.027160 0.24340 7.04456 15.20106 0.022369 0.043537 0.058989 0.39967 2.32958 14.50375 -0.027840 -0.008331 0.015583 3.84864 2.09426 15.20106 0.022369 0.043537 0.058989 4.00490 7.27987 14.50375 -0.027840 -0.008331 0.015583 1.06567 1.19474 19.86791 0.008904 -0.022269 0.013390 1.12254 6.94170 21.61537 0.012462 -0.019308 -0.017231 4.67091 6.14504 19.86791 0.008904 -0.022269 0.013390 4.72777 1.99140 21.61537 0.012462 -0.019308 -0.017231 2.03788 0.06528 20.47008 -0.072056 0.036199 0.017706 2.02484 8.17676 21.52480 -0.052102 -0.010115 0.047853 5.64311 5.01558 20.47008 -0.072056 0.036199 0.017706 5.63008 3.22646 21.52480 -0.052102 -0.010115 0.047853 0.89619 4.96261 20.51649 -0.087618 -0.059386 -0.038015 0.94197 3.22742 21.54468 -0.016875 0.010254 0.004629 4.50142 0.01231 20.51649 -0.087618 -0.059386 -0.038015 4.54720 8.17771 21.54468 -0.016875 0.010254 0.004629 1.86984 6.09286 19.90215 0.002610 0.031908 -0.053750 1.80337 1.98091 21.68673 -0.002660 0.045379 0.037845 5.47508 1.14257 19.90215 0.002610 0.031908 -0.053750 5.40861 6.93120 21.68673 -0.002660 0.045379 0.037845 2.70897 5.96347 23.20552 -0.004364 0.020395 -0.002802 2.44638 3.19495 18.88914 0.010582 0.005813 -0.007991 6.31421 1.01317 23.20552 -0.004364 0.020395 -0.002802 6.05162 8.14524 18.88914 0.010582 0.005813 -0.007991 -0.52197 9.56059 23.88666 0.014036 0.024322 -0.073081 0.44830 8.01720 18.88102 -0.013586 0.011349 0.017282 3.08327 4.61029 23.88666 0.014036 0.024322 -0.073081 4.05353 3.06690 18.88102 -0.013586 0.011349 0.017282 ----------------------------------------------------------------------------------- total drift: 0.008861 -0.003185 0.004930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8304879406 eV energy without entropy= -504.8304879406 energy(sigma->0) = -504.83048794 d Force = 0.3908956E-02[ 0.308E-02, 0.474E-02] d Energy = 0.3953370E-02-0.444E-04 d Force =-0.7194144E+02[-0.718E+02,-0.720E+02] d Ewald =-0.7194146E+02 0.168E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8942928E-01 (-0.4581856E+01) number of electron 320.0000014 magnetization augmentation part 24.2913230 magnetization free energy = -0.499382609996E+03 energy without entropy= -0.499382609996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9255048E-01 (-0.9972261E-01) number of electron 320.0000014 magnetization augmentation part 24.2921347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 0.8943 free energy = -0.499475160480E+03 energy without entropy= -0.499475160480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4137068E-02 (-0.2202590E-02) number of electron 320.0000014 magnetization augmentation part 24.2919614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 0.9483 1.8452 free energy = -0.499471023413E+03 energy without entropy= -0.499471023413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8941824E-03 (-0.1935519E-02) number of electron 320.0000014 magnetization augmentation part 24.2919153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 2.1371 0.9224 0.9224 free energy = -0.499470129230E+03 energy without entropy= -0.499470129230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1432970E-03 (-0.3924823E-03) number of electron 320.0000014 magnetization augmentation part 24.2914339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.4619 0.8560 1.0027 1.0027 free energy = -0.499469985933E+03 energy without entropy= -0.499469985933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8296676E-04 (-0.4960820E-04) number of electron 320.0000014 magnetization augmentation part 24.2915110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.4747 1.0974 1.0974 0.9586 0.9586 free energy = -0.499470068900E+03 energy without entropy= -0.499470068900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1986716E-04 (-0.5405782E-05) number of electron 320.0000014 magnetization augmentation part 24.2914238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.6186 1.8649 1.0038 1.0038 1.0767 0.8541 free energy = -0.499470088767E+03 energy without entropy= -0.499470088767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3805361E-04 (-0.2907615E-05) number of electron 320.0000014 magnetization augmentation part 24.2914868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 2.5913 1.8683 1.1018 1.1018 1.0216 0.8922 0.8922 free energy = -0.499470126821E+03 energy without entropy= -0.499470126821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1553508E-04 (-0.4718922E-06) number of electron 320.0000014 magnetization augmentation part 24.2914457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.5885 2.0309 1.2716 1.2716 0.9267 0.9267 0.9847 0.9847 free energy = -0.499470142356E+03 energy without entropy= -0.499470142356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1780892E-04 (-0.2505143E-06) number of electron 320.0000014 magnetization augmentation part 24.2914567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 2.5841 2.1260 1.8231 1.0176 1.0176 0.9285 0.9285 1.0709 1.0709 free energy = -0.499470160165E+03 energy without entropy= -0.499470160165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1593515E-04 (-0.1902823E-06) number of electron 320.0000014 magnetization augmentation part 24.2914616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 2.5009 2.5009 1.9321 1.3988 1.3988 1.0076 1.0076 1.0126 0.9257 0.9257 free energy = -0.499470176100E+03 energy without entropy= -0.499470176100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1515028E-04 (-0.1518417E-06) number of electron 320.0000014 magnetization augmentation part 24.2914596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 3.6853 2.6055 1.8273 1.8273 1.0457 1.0457 1.0684 1.0684 1.0754 0.8985 0.8985 free energy = -0.499470191250E+03 energy without entropy= -0.499470191250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.8117036E-05 (-0.9681956E-07) number of electron 320.0000014 magnetization augmentation part 24.2914596 magnetization free energy = -0.499470199367E+03 energy without entropy= -0.499470199367E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6044 4 -44.6044 5-100.0652 6 -96.1704 7-100.0652 8 -96.1704 9 -79.8622 10 -75.8419 11 -79.8622 12 -75.8419 13 -80.1562 14 -75.4818 15 -80.1562 16 -75.4818 17 -79.4004 18 -76.2538 19 -79.4004 20 -76.2538 21 -79.7492 22 -76.0608 23 -79.7492 24 -76.0608 25 -78.5336 26 -77.1893 27 -78.5336 28 -77.1893 29 -78.4976 30 -76.7152 31 -78.4976 32 -76.7152 33 -77.5293 34 -77.3423 35 -77.5293 36 -77.3423 37 -80.7691 38 -80.6834 39 -80.7691 40 -80.6834 41 -80.7063 42 -80.5585 43 -80.7063 44 -80.5585 45 -81.5639 46 -79.8770 47 -81.5639 48 -79.8770 49 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-.234E+02 0.420E+00 -.631E+01 0.258E+01 0.405E+01 0.174E-04 -.764E-05 -.336E-04 ----------------------------------------------------------------------------------------------- 0.550E+01 0.169E+02 0.165E+03 -.199E-12 0.391E-12 -.565E-11 -.550E+01 -.169E+02 -.165E+03 0.323E-02 -.667E-03 -.143E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.07079 9.71895 15.15708 -0.023770 0.025325 0.031363 3.46556 4.76866 15.15708 -0.023770 0.025325 0.031363 6.88638 9.15121 21.22101 -0.031366 0.000054 0.014219 3.28115 4.20092 21.22101 -0.031366 0.000054 0.014219 3.21304 8.19901 19.00713 -0.087015 0.086234 0.104723 3.93999 1.47049 12.70206 0.151335 -0.066073 0.119582 6.81827 3.24871 19.00713 -0.087015 0.086234 0.104723 0.33475 6.42079 12.70206 0.151335 -0.066073 0.119582 0.85246 2.46109 18.80525 0.066530 -0.105743 -0.012602 6.45554 7.32186 12.28920 -0.146963 0.101662 -0.070991 4.45770 7.41138 18.80525 0.066530 -0.105743 -0.012602 2.85030 2.37157 12.28920 -0.146963 0.101662 -0.070991 3.25847 8.71917 20.49154 -0.005249 -0.024483 0.047257 4.07359 0.26596 11.91693 0.011172 -0.102588 -0.049368 6.86370 3.76888 20.49154 -0.005249 -0.024483 0.047257 0.46835 5.21626 11.91693 0.011172 -0.102588 -0.049368 3.12467 9.37265 18.17214 -0.000283 0.104566 -0.123174 3.64054 1.02059 14.17857 -0.031954 0.027557 0.057533 6.72990 4.42235 18.17214 -0.000283 0.104566 -0.123174 0.03530 5.97088 14.17857 -0.031954 0.027557 0.057533 2.04398 7.29903 18.89702 -0.015911 -0.058171 -0.031208 5.22845 2.25553 12.77975 0.040605 0.027690 0.010728 5.64922 2.34873 18.89702 -0.015911 -0.058171 -0.031208 1.62321 7.20582 12.77975 0.040605 0.027690 0.010728 1.17343 0.60769 16.59644 -0.016971 0.025987 0.003304 5.53173 8.71237 14.18115 0.008050 -0.011569 -0.016324 4.77867 5.55798 16.59644 -0.016971 0.025987 0.003304 1.92650 3.76208 14.18115 0.008050 -0.011569 -0.016324 1.87945 5.05868 16.62147 -0.039571 -0.048924 -0.047923 4.93801 4.65179 13.84330 0.071158 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17.16533 -0.000609 0.004556 -0.016657 5.88914 8.15618 13.36794 -0.000379 0.004905 0.011075 4.57204 6.31998 17.16533 -0.000609 0.004556 -0.016657 2.28390 3.20589 13.36794 -0.000379 0.004905 0.011075 1.90064 0.12443 17.03495 0.009819 -0.023298 0.015464 4.86907 9.33188 13.79420 0.009610 0.001046 -0.057145 5.50587 5.07472 17.03495 0.009819 -0.023298 0.015464 1.26383 4.38158 13.79420 0.009610 0.001046 -0.057145 1.16095 4.56798 16.17372 0.041935 0.030163 0.013182 5.79830 5.15740 13.93312 -0.071940 -0.043826 0.001428 4.76618 9.51828 16.17372 0.041935 0.030163 0.013182 2.19306 0.20710 13.93312 -0.071940 -0.043826 0.001428 1.55477 5.98738 16.59946 0.005463 0.008624 0.010230 5.07470 3.87080 13.24048 0.014937 -0.081478 -0.055572 5.16000 1.03709 16.59946 0.005463 0.008624 0.010230 1.46946 8.82109 13.24048 0.014937 -0.081478 -0.055572 1.52970 7.84956 15.57925 0.006484 0.012965 0.006292 6.17790 1.98332 13.88520 0.017052 -0.009923 0.052446 5.13493 2.89926 15.57925 0.006484 0.012965 0.006292 2.57266 6.93361 13.88520 0.017052 -0.009923 0.052446 0.25289 7.04741 15.20512 0.036939 0.068088 0.081612 0.40651 2.32710 14.51619 -0.004335 0.001129 0.014495 3.85812 2.09711 15.20512 0.036939 0.068088 0.081612 4.01174 7.27740 14.51619 -0.004335 0.001129 0.014495 1.05798 1.19455 19.87011 0.021535 -0.037269 0.024077 1.11233 6.94052 21.61029 0.010835 0.000825 -0.013072 4.66322 6.14485 19.87011 0.021535 -0.037269 0.024077 4.71756 1.99023 21.61029 0.010835 0.000825 -0.013072 2.03113 0.06286 20.46936 -0.089261 0.049198 0.021794 2.01448 8.17525 21.52208 -0.041639 -0.005638 0.045323 5.63637 5.01315 20.46936 -0.089261 0.049198 0.021794 5.61972 3.22496 21.52208 -0.041639 -0.005638 0.045323 0.88562 4.96247 20.51026 -0.070919 -0.053042 -0.038504 0.93382 3.22887 21.54445 -0.017016 0.008704 0.003053 4.49085 0.01217 20.51026 -0.070919 -0.053042 -0.038504 4.53905 8.17917 21.54445 -0.017016 0.008704 0.003053 1.86038 6.09046 19.89313 0.004790 0.053100 -0.082084 1.79680 1.98414 21.68747 -0.000298 -0.024958 0.021470 5.46561 1.14017 19.89313 0.004790 0.053100 -0.082084 5.40204 6.93444 21.68747 -0.000298 -0.024958 0.021470 2.70384 5.98462 23.18415 -0.040894 0.071226 0.001319 2.44076 3.19708 18.88767 0.021330 0.007597 -0.007391 6.30908 1.03432 23.18415 -0.040894 0.071226 0.001319 6.04599 8.14737 18.88767 0.021330 0.007597 -0.007391 -0.57388 9.57829 23.88405 0.060006 0.117024 -0.207629 0.44272 8.02261 18.87894 0.009513 -0.001623 -0.002073 3.03136 4.62799 23.88405 0.060006 0.117024 -0.207629 4.04796 3.07232 18.87894 0.009513 -0.001623 -0.002073 ----------------------------------------------------------------------------------- total drift: -0.000570 0.001346 0.007155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8329000777 eV energy without entropy= -504.8329000777 energy(sigma->0) = -504.83290008 d Force = 0.2355584E-02[-0.144E-02, 0.615E-02] d Energy = 0.2412137E-02-0.566E-04 d Force =-0.1433057E+03[-0.143E+03,-0.144E+03] d Ewald =-0.1433057E+03-0.548E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2589554E-02 (-0.1769113E+00) number of electron 320.0000014 magnetization augmentation part 24.2918597 magnetization free energy = -0.499467601697E+03 energy without entropy= -0.499467601697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3575956E-02 (-0.3875240E-02) number of electron 320.0000014 magnetization augmentation part 24.2912740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8491 0.8491 free energy = -0.499471177652E+03 energy without entropy= -0.499471177652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1534957E-03 (-0.8859096E-04) number of electron 320.0000014 magnetization augmentation part 24.2919949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 0.9872 1.6439 free energy = -0.499471024157E+03 energy without entropy= -0.499471024157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3943787E-04 (-0.6741028E-04) number of electron 320.0000014 magnetization augmentation part 24.2920912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.0481 0.9671 0.9671 free energy = -0.499470984719E+03 energy without entropy= -0.499470984719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1284279E-05 (-0.1398638E-04) number of electron 320.0000014 magnetization augmentation part 24.2920154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 2.4704 1.0123 1.0123 0.8753 free energy = -0.499470983434E+03 energy without entropy= -0.499470983434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5147158E-05 (-0.1546872E-05) number of electron 320.0000014 magnetization augmentation part 24.2920154 magnetization free energy = -0.499470988582E+03 energy without entropy= -0.499470988582E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.07269 9.71794 15.15741 -0.025055 0.026685 0.030590 3.46746 4.76765 15.15741 -0.025055 0.026685 0.030590 6.88465 9.15145 21.22087 -0.031812 0.000334 0.014404 3.27942 4.20115 21.22087 -0.031812 0.000334 0.014404 3.21221 8.19879 19.00723 -0.081669 0.090676 0.091467 3.94277 1.46960 12.70435 0.155345 -0.061483 0.108158 6.81745 3.24849 19.00723 -0.081669 0.090676 0.091467 0.33753 6.41989 12.70435 0.155345 -0.061483 0.108158 0.85179 2.46082 18.80544 0.058001 -0.107022 -0.008311 6.45885 7.32023 12.28894 -0.152462 0.103808 -0.070605 4.45703 7.41111 18.80544 0.058001 -0.107022 -0.008311 2.85362 2.36994 12.28894 -0.152462 0.103808 -0.070605 3.25699 8.71868 20.49139 -0.003860 -0.026189 0.057739 4.07771 0.26427 11.92061 0.011035 -0.109811 -0.050350 6.86222 3.76839 20.49139 -0.003860 -0.026189 0.057739 0.47247 5.21457 11.92061 0.011035 -0.109811 -0.050350 3.12498 9.37294 18.17279 -0.001107 0.105309 -0.125520 3.64191 1.02142 14.18036 -0.034440 0.024777 0.068402 6.73021 4.42264 18.17279 -0.001107 0.105309 -0.125520 0.03668 5.97171 14.18036 -0.034440 0.024777 0.068402 2.04273 7.29959 18.89591 -0.012814 -0.061670 -0.030191 5.23089 2.25510 12.78180 0.044569 0.030624 0.014165 5.64796 2.34930 18.89591 -0.012814 -0.061670 -0.030191 1.62566 7.20540 12.78180 0.044569 0.030624 0.014165 1.17475 0.60790 16.59657 -0.015540 0.025349 0.005199 5.53397 8.71074 14.18062 0.002825 -0.006440 -0.017388 4.77999 5.55820 16.59657 -0.015540 0.025349 0.005199 1.92874 3.76045 14.18062 0.002825 -0.006440 -0.017388 1.88034 5.05610 16.62130 -0.040469 -0.050046 -0.049452 4.93855 4.65364 13.84174 0.068350 0.105875 0.060256 5.48558 0.10581 16.62130 -0.040469 -0.050046 -0.049452 1.33331 9.60393 13.84174 0.068350 0.105875 0.060256 0.60596 7.75730 15.90426 -0.054725 -0.085969 -0.078641 6.77497 1.87143 14.74160 -0.021786 0.017474 -0.082601 4.21120 2.80701 15.90426 -0.054725 -0.085969 -0.078641 3.16974 6.82173 14.74160 -0.021786 0.017474 -0.082601 1.21081 0.59796 20.66996 0.081402 -0.037471 -0.047495 1.17170 7.86447 21.97004 0.059554 0.002256 -0.024774 4.81604 5.54826 20.66996 0.081402 -0.037471 -0.047495 4.77694 2.91418 21.97004 0.059554 0.002256 -0.024774 1.69433 5.50652 20.70470 0.055646 -0.016523 0.108710 1.78041 2.93339 21.97262 0.001573 0.036537 0.013135 5.29957 0.55622 20.70470 0.055646 -0.016523 0.108710 5.38565 7.88368 21.97262 0.001573 0.036537 0.013135 3.26552 5.19652 23.12361 -0.040497 -0.154185 0.170312 3.26620 3.39816 19.38697 -0.018611 0.003583 0.000751 6.87076 0.24623 23.12361 -0.040497 -0.154185 0.170312 6.87143 8.34846 19.38697 -0.018611 0.003583 0.000751 0.96785 1.37037 17.16475 -0.000706 0.004262 -0.017240 5.89216 8.15392 13.36822 -0.000274 0.004377 0.009657 4.57309 6.32066 17.16475 -0.000706 0.004262 -0.017240 2.28692 3.20362 13.36822 -0.000274 0.004377 0.009657 1.90179 0.12497 17.03585 0.008671 -0.022838 0.015003 4.87185 9.32935 13.79106 0.014720 -0.002918 -0.058112 5.50703 5.07527 17.03585 0.008671 -0.022838 0.015003 1.26662 4.37905 13.79106 0.014720 -0.002918 -0.058112 1.16193 4.56744 16.17099 0.043309 0.031468 0.014085 5.79893 5.15845 13.93287 -0.069509 -0.042328 0.002035 4.76716 9.51774 16.17099 0.043309 0.031468 0.014085 2.19369 0.20815 13.93287 -0.069509 -0.042328 0.002035 1.55710 5.98520 16.60084 0.004841 0.009736 0.010393 5.07616 3.87170 13.24015 0.014286 -0.077021 -0.051777 5.16233 1.03491 16.60084 0.004841 0.009736 0.010393 1.47092 8.82200 13.24015 0.014286 -0.077021 -0.051777 1.53227 7.84899 15.58086 0.013608 0.013317 0.003709 6.17949 1.98331 13.88728 0.016589 -0.009887 0.052653 5.13750 2.89870 15.58086 0.013608 0.013317 0.003709 2.57426 6.93360 13.88728 0.016589 -0.009887 0.052653 0.25487 7.04813 15.20611 0.036266 0.066684 0.079539 0.40787 2.32661 14.51871 0.002044 0.004322 0.012673 3.86010 2.09783 15.20611 0.036266 0.066684 0.079539 4.01310 7.27691 14.51871 0.002044 0.004322 0.012673 1.05649 1.19444 19.87060 0.023751 -0.036999 0.021846 1.11031 6.94029 21.60924 0.011189 0.005073 -0.012243 4.66172 6.14473 19.87060 0.023751 -0.036999 0.021846 4.71554 1.99000 21.60924 0.011189 0.005073 -0.012243 2.02959 0.06248 20.46927 -0.080162 0.044604 0.018981 2.01232 8.17494 21.52163 -0.032394 -0.002362 0.041244 5.63482 5.01277 20.46927 -0.080162 0.044604 0.018981 5.61755 3.22464 21.52163 -0.032394 -0.002362 0.041244 0.88335 4.96233 20.50893 -0.055892 -0.044715 -0.034405 0.93215 3.22919 21.54442 -0.015117 0.007789 0.003634 4.48858 0.01203 20.50893 -0.055892 -0.044715 -0.034405 4.53738 8.17948 21.54442 -0.015117 0.007789 0.003634 1.85849 6.09009 19.89114 0.004750 0.051522 -0.077794 1.79549 1.98474 21.68766 0.000224 -0.034973 0.019136 5.46373 1.13980 19.89114 0.004750 0.051522 -0.077794 5.40072 6.93503 21.68766 0.000224 -0.034973 0.019136 2.70273 5.98901 23.17987 -0.034237 0.060710 0.002022 2.43967 3.19752 18.88735 0.019713 0.006944 -0.009008 6.30796 1.03871 23.17987 -0.034237 0.060710 0.002022 6.04491 8.14782 18.88735 0.019713 0.006944 -0.009008 -0.58414 9.58209 23.88308 0.058814 0.110254 -0.199219 0.44162 8.02369 18.87852 0.012059 -0.003496 -0.004769 3.02109 4.63179 23.88308 0.058814 0.110254 -0.199219 4.04686 3.07340 18.87852 0.012059 -0.003496 -0.004769 ----------------------------------------------------------------------------------- total drift: -0.000887 0.001385 0.002729 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8346185277 eV energy without entropy= -504.8346185277 energy(sigma->0) = -504.83461853 d Force = 0.1698679E-02[ 0.161E-02, 0.179E-02] d Energy = 0.1718450E-02-0.198E-04 d Force =-0.2687285E+02[-0.269E+02,-0.269E+02] d Ewald =-0.2687286E+02 0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001718 1 .order -0.001699 -0.001791 -0.001606 (g-gl).g = 0.483E-01 g.g = 0.463E-01 gl.gl = 0.208E-01 g(Force) = 0.463E-01 g(Stress)= 0.000E+00 ortho =-0.277E-02 gamma = 2.32178 trial = 0.04488 opt step = 0.17954 (harmonic = 0.43404) maximal distance =0.01756126 next E = -504.841561 (d E = -0.00866) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2909722E-01 (-0.1593381E+01) number of electron 320.0000013 magnetization augmentation part 24.2927738 magnetization free energy = -0.499441886216E+03 energy without entropy= -0.499441886216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3231082E-01 (-0.3490604E-01) number of electron 320.0000013 magnetization augmentation part 24.2930405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8710 0.8710 free energy = -0.499474197039E+03 energy without entropy= -0.499474197039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1383665E-02 (-0.7970503E-03) number of electron 320.0000013 magnetization augmentation part 24.2936852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 0.9953 1.6165 free energy = -0.499472813375E+03 energy without entropy= -0.499472813375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3296011E-03 (-0.5692416E-03) number of electron 320.0000013 magnetization augmentation part 24.2934240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 2.0465 0.9898 0.9898 free energy = -0.499472483773E+03 energy without entropy= -0.499472483773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2310408E-05 (-0.1226750E-03) number of electron 320.0000013 magnetization augmentation part 24.2933227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.4678 1.0230 1.0230 0.8600 free energy = -0.499472486084E+03 energy without entropy= -0.499472486084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4217860E-04 (-0.1323437E-04) number of electron 320.0000013 magnetization augmentation part 24.2933877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 2.4332 1.3257 1.0913 0.9772 0.9772 free energy = -0.499472528262E+03 energy without entropy= -0.499472528262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1448067E-04 (-0.1389065E-05) number of electron 320.0000013 magnetization augmentation part 24.2933906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 2.6418 1.9807 0.9848 0.9848 0.8614 1.1060 free energy = -0.499472542743E+03 energy without entropy= -0.499472542743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1698079E-04 (-0.7991507E-06) number of electron 320.0000013 magnetization augmentation part 24.2933764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 2.5756 1.6660 1.3519 1.1320 0.9444 0.9866 0.9866 free energy = -0.499472559724E+03 energy without entropy= -0.499472559724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7863775E-05 (-0.1497668E-06) number of electron 320.0000013 magnetization augmentation part 24.2933764 magnetization free energy = -0.499472567588E+03 energy without entropy= -0.499472567588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6554 2 -41.6554 3 -44.6128 4 -44.6128 5-100.0675 6 -96.1757 7-100.0675 8 -96.1757 9 -79.8627 10 -75.8419 11 -79.8627 12 -75.8419 13 -80.1670 14 -75.4897 15 -80.1670 16 -75.4897 17 -79.3940 18 -76.2637 19 -79.3940 20 -76.2637 21 -79.7556 22 -76.0640 23 -79.7556 24 -76.0640 25 -78.5306 26 -77.1893 27 -78.5306 28 -77.1893 29 -78.5047 30 -76.7187 31 -78.5047 32 -76.7187 33 -77.5313 34 -77.3435 35 -77.5313 36 -77.3435 37 -80.7769 38 -80.6933 39 -80.7769 40 -80.6933 41 -80.7045 42 -80.5715 43 -80.7045 44 -80.5715 45 -81.5611 46 -79.8800 47 -81.5611 48 -79.8800 49 -42.4942 50 -39.4510 51 -42.4942 52 -39.4510 53 -42.2799 54 -40.7208 55 -42.2799 56 -40.7208 57 -42.2719 58 -39.9570 59 -42.2719 60 -39.9570 61 -42.0888 62 -39.9226 63 -42.0888 64 -39.9226 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----------------------------------------------------------------------------------------------- 0.512E+01 0.160E+02 0.166E+03 0.490E-12 0.156E-12 0.396E-11 -.512E+01 -.160E+02 -.166E+03 -.711E-02 0.677E-03 -.638E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.07839 9.71492 15.15840 -0.028925 0.031115 0.028409 3.47315 4.76462 15.15840 -0.028925 0.031115 0.028409 6.87946 9.15215 21.22044 -0.032899 0.001228 0.015285 3.27423 4.20185 21.22044 -0.032899 0.001228 0.015285 3.20975 8.19813 19.00752 -0.065650 0.104021 0.050412 3.95110 1.46691 12.71121 0.167024 -0.046751 0.074518 6.81499 3.24784 19.00752 -0.065650 0.104021 0.050412 0.34587 6.41721 12.71121 0.167024 -0.046751 0.074518 0.84977 2.46000 18.80602 0.031920 -0.110884 0.004807 6.46879 7.31535 12.28816 -0.168062 0.109580 -0.069798 4.45500 7.41030 18.80602 0.031920 -0.110884 0.004807 2.86355 2.36505 12.28816 -0.168062 0.109580 -0.069798 3.25254 8.71722 20.49095 -0.000292 -0.031433 0.089120 4.09007 0.25920 11.93168 0.012095 -0.131871 -0.051099 6.85778 3.76692 20.49095 -0.000292 -0.031433 0.089120 0.48483 5.20950 11.93168 0.012095 -0.131871 -0.051099 3.12591 9.37382 18.17476 -0.003258 0.106794 -0.131333 3.64604 1.02391 14.18573 -0.041905 0.016777 0.101534 6.73114 4.42353 18.17476 -0.003258 0.106794 -0.131333 0.04080 5.97420 14.18573 -0.041905 0.016777 0.101534 2.03896 7.30129 18.89257 -0.004255 -0.071548 -0.027876 5.23824 2.25383 12.78794 0.058119 0.039634 0.025792 5.64420 2.35099 18.89257 -0.004255 -0.071548 -0.027876 1.63300 7.20413 12.78794 0.058119 0.039634 0.025792 1.17872 0.60856 16.59696 -0.009245 0.023293 0.011498 5.54070 8.70585 14.17901 -0.010346 0.006606 -0.021263 4.78395 5.55885 16.59696 -0.009245 0.023293 0.011498 1.93546 3.75555 14.17901 -0.010346 0.006606 -0.021263 1.88302 5.04837 16.62078 -0.044540 -0.058182 -0.055937 4.94016 4.65919 13.83704 0.061136 0.080087 0.047350 5.48825 0.09807 16.62078 -0.044540 -0.058182 -0.055937 1.33493 9.60948 13.83704 0.061136 0.080087 0.047350 0.61228 7.76084 15.90507 -0.072425 -0.079935 -0.061522 6.77885 1.87127 14.74913 -0.039930 0.009575 -0.080970 4.21751 2.81055 15.90507 -0.072425 -0.079935 -0.061522 3.17362 6.82156 14.74913 -0.039930 0.009575 -0.080970 1.20763 0.59685 20.67060 0.043663 -0.017076 -0.032168 1.16634 7.86348 21.96866 0.032623 -0.025088 -0.016581 4.81286 5.54714 20.67060 0.043663 -0.017076 -0.032168 4.77158 2.91319 21.96866 0.032623 -0.025088 -0.016581 1.68932 5.50622 20.69970 0.010116 -0.034320 0.089545 1.77543 2.93435 21.97302 -0.005155 0.068180 0.017175 5.29456 0.55593 20.69970 0.010116 -0.034320 0.089545 5.38067 7.88464 21.97302 -0.005155 0.068180 0.017175 3.25258 5.20097 23.12207 -0.061116 -0.101535 0.147977 3.26272 3.39917 19.38621 -0.021210 0.010906 0.014786 6.85782 0.25067 23.12207 -0.061116 -0.101535 0.147977 6.86796 8.34947 19.38621 -0.021210 0.010906 0.014786 0.97098 1.37241 17.16299 -0.000844 0.003092 -0.019458 5.90123 8.14711 13.36908 -0.000235 0.003249 0.006102 4.57622 6.32271 17.16299 -0.000844 0.003092 -0.019458 2.29599 3.19681 13.36908 -0.000235 0.003249 0.006102 1.90525 0.12660 17.03853 0.004709 -0.021026 0.013103 4.88021 9.32177 13.78165 0.029946 -0.014561 -0.061375 5.51049 5.07689 17.03853 0.004709 -0.021026 0.013103 1.27498 4.37147 13.78165 0.029946 -0.014561 -0.061375 1.16486 4.56583 16.16279 0.049834 0.037077 0.018169 5.80082 5.16161 13.93210 -0.062760 -0.038168 0.003850 4.77010 9.51612 16.16279 0.049834 0.037077 0.018169 2.19559 0.21131 13.93210 -0.062760 -0.038168 0.003850 1.56409 5.97866 16.60498 0.002989 0.012906 0.010721 5.08053 3.87442 13.23914 0.012227 -0.063076 -0.040222 5.16933 1.02837 16.60498 0.002989 0.012906 0.010721 1.47529 8.82472 13.23914 0.012227 -0.063076 -0.040222 1.53996 7.84730 15.58569 0.033185 0.014081 -0.003313 6.18428 1.98329 13.89351 0.015270 -0.009814 0.053410 5.14520 2.89701 15.58569 0.033185 0.014081 -0.003313 2.57904 6.93359 13.89351 0.015270 -0.009814 0.053410 0.26081 7.05028 15.20908 0.034251 0.062594 0.073548 0.41195 2.32513 14.52628 0.020794 0.013509 0.007545 3.86604 2.09999 15.20908 0.034251 0.062594 0.073548 4.01719 7.27543 14.52628 0.020794 0.013509 0.007545 1.05201 1.19408 19.87208 0.030330 -0.036172 0.014899 1.10424 6.93959 21.60610 0.012107 0.018106 -0.009741 4.65724 6.14438 19.87208 0.030330 -0.036172 0.014899 4.70948 1.98929 21.60610 0.012107 0.018106 -0.009741 2.02495 0.06134 20.46898 -0.052677 0.030558 0.010314 2.00582 8.17400 21.52029 -0.004288 0.007708 0.028619 5.63019 5.01163 20.46898 -0.052677 0.030558 0.010314 5.61106 3.22370 21.52029 -0.004288 0.007708 0.028619 0.87654 4.96190 20.50494 -0.010730 -0.019566 -0.022499 0.92714 3.23012 21.54430 -0.009126 0.004809 0.005292 4.48177 0.01160 20.50494 -0.010730 -0.019566 -0.022499 4.53237 8.18041 21.54430 -0.009126 0.004809 0.005292 1.85284 6.08900 19.88519 0.004409 0.046819 -0.065214 1.79154 1.98652 21.68824 0.001693 -0.065326 0.011960 5.45807 1.13870 19.88519 0.004409 0.046819 -0.065214 5.39678 6.93681 21.68824 0.001693 -0.065326 0.011960 2.69938 6.00218 23.16704 -0.009573 0.020184 0.004940 2.43643 3.19885 18.88642 0.015170 0.005048 -0.013927 6.30462 1.05188 23.16704 -0.009573 0.020184 0.004940 6.04167 8.14914 18.88642 0.015170 0.005048 -0.013927 -0.61494 9.59348 23.88017 0.055993 0.097883 -0.183151 0.43834 8.02693 18.87726 0.019843 -0.009091 -0.013235 2.99029 4.64319 23.88017 0.055993 0.097883 -0.183151 4.04357 3.07664 18.87726 0.019843 -0.009091 -0.013235 ----------------------------------------------------------------------------------- total drift: -0.001889 0.000872 0.003726 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8390152876 eV energy without entropy= -504.8390152876 energy(sigma->0) = -504.83901529 d Force = 0.4329898E-02[ 0.384E-02, 0.482E-02] d Energy = 0.4396760E-02-0.669E-04 d Force =-0.8041849E+02[-0.803E+02,-0.806E+02] d Ewald =-0.8041850E+02 0.564E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1245662E+00 (-0.6369798E+01) number of electron 320.0000006 magnetization augmentation part 24.2928605 magnetization free energy = -0.499347993523E+03 energy without entropy= -0.499347993523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1303922E+00 (-0.1405521E+00) number of electron 320.0000006 magnetization augmentation part 24.2994854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 0.8942 free energy = -0.499478385686E+03 energy without entropy= -0.499478385686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5624998E-02 (-0.3206072E-02) number of electron 320.0000006 magnetization augmentation part 24.2960108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 1.0460 1.5047 free energy = -0.499472760688E+03 energy without entropy= -0.499472760688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1179644E-02 (-0.2164767E-02) number of electron 320.0000006 magnetization augmentation part 24.2944884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 1.9784 1.0273 1.0273 free energy = -0.499471581044E+03 energy without entropy= -0.499471581044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1758408E-04 (-0.4974535E-03) number of electron 320.0000006 magnetization augmentation part 24.2943357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.4563 1.0377 1.0377 0.8432 free energy = -0.499471598629E+03 energy without entropy= -0.499471598629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1556247E-03 (-0.5425797E-04) number of electron 320.0000006 magnetization augmentation part 24.2944944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 2.4408 1.1898 1.1898 0.9654 0.9654 free energy = -0.499471754253E+03 energy without entropy= -0.499471754253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4328186E-04 (-0.7812416E-05) number of electron 320.0000006 magnetization augmentation part 24.2946446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 2.6106 1.7733 0.9658 0.9658 0.8552 1.2133 free energy = -0.499471797535E+03 energy without entropy= -0.499471797535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4742967E-04 (-0.2486554E-05) number of electron 320.0000006 magnetization augmentation part 24.2945425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 2.5630 1.8375 1.0441 1.0625 1.0625 0.9523 0.9523 free energy = -0.499471844965E+03 energy without entropy= -0.499471844965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2219654E-04 (-0.3381202E-06) number of electron 320.0000006 magnetization augmentation part 24.2945770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 2.5937 2.0946 1.3501 1.3501 0.9581 0.9581 0.9237 0.9481 free energy = -0.499471867161E+03 energy without entropy= -0.499471867161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2863764E-04 (-0.2955473E-06) number of electron 320.0000006 magnetization augmentation part 24.2945943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 2.6125 2.3074 1.8895 0.9366 0.9366 0.8769 1.0729 1.0614 1.0614 free energy = -0.499471895799E+03 energy without entropy= -0.499471895799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1935862E-04 (-0.1506343E-06) number of electron 320.0000006 magnetization augmentation part 24.2945904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5146 3.2489 2.5702 1.9734 1.2936 1.2936 0.9529 0.9529 0.9884 0.9360 0.9360 free energy = -0.499471915158E+03 energy without entropy= -0.499471915158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1930204E-04 (-0.1909882E-06) number of electron 320.0000006 magnetization augmentation part 24.2945716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 3.4353 2.5383 1.7358 1.7358 0.9396 0.9396 1.0600 1.0600 1.1021 0.8357 0.9081 free energy = -0.499471934460E+03 energy without entropy= -0.499471934460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5959089E-05 (-0.4610097E-07) number of electron 320.0000006 magnetization augmentation part 24.2945716 magnetization free energy = -0.499471940419E+03 energy without entropy= -0.499471940419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6553 2 -41.6553 3 -44.6260 4 -44.6260 5-100.0719 6 -96.1863 7-100.0719 8 -96.1863 9 -79.8643 10 -75.8440 11 -79.8643 12 -75.8440 13 -80.1840 14 -75.5049 15 -80.1840 16 -75.5049 17 -79.3852 18 -76.2807 19 -79.3852 20 -76.2807 21 -79.7655 22 -76.0713 23 -79.7655 24 -76.0713 25 -78.5263 26 -77.1871 27 -78.5263 28 -77.1871 29 -78.5142 30 -76.7254 31 -78.5142 32 -76.7254 33 -77.5346 34 -77.3457 35 -77.5346 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-.855E-05 0.235E+02 0.446E+02 -.249E+03 -.258E+02 -.492E+02 0.256E+03 0.235E+01 0.478E+01 -.638E+01 0.296E-04 0.302E-04 -.452E-03 -.338E+02 0.203E+02 -.440E+01 0.402E+02 -.228E+02 0.253E+00 -.635E+01 0.253E+01 0.409E+01 0.129E-04 -.370E-05 -.855E-05 ----------------------------------------------------------------------------------------------- 0.449E+01 0.149E+02 0.167E+03 -.263E-12 -.104E-11 -.247E-11 -.449E+01 -.149E+02 -.167E+03 -.162E-03 0.109E-02 -.242E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.08978 9.70886 15.16038 -0.037004 0.040752 0.023226 3.48454 4.75857 15.16038 -0.037004 0.040752 0.023226 6.86908 9.15355 21.21959 -0.035886 0.003143 0.018397 3.26384 4.20325 21.21959 -0.035886 0.003143 0.018397 3.20482 8.19682 19.00811 -0.034746 0.130633 -0.032975 3.96778 1.46154 12.72493 0.187857 -0.015902 0.005613 6.81006 3.24652 19.00811 -0.034746 0.130633 -0.032975 0.36254 6.41184 12.72493 0.187857 -0.015902 0.005613 0.84572 2.45837 18.80719 -0.020176 -0.118615 0.031089 6.48865 7.30558 12.28660 -0.193751 0.115453 -0.067313 4.45096 7.40866 18.80719 -0.020176 -0.118615 0.031089 2.88342 2.35528 12.28660 -0.193751 0.115453 -0.067313 3.24366 8.71429 20.49007 0.007073 -0.041621 0.152541 4.11479 0.24906 11.95381 0.013878 -0.172827 -0.049381 6.84890 3.76399 20.49007 0.007073 -0.041621 0.152541 0.50955 5.19936 11.95381 0.013878 -0.172827 -0.049381 3.12777 9.37558 18.17871 -0.007598 0.108649 -0.142076 3.65429 1.02888 14.19648 -0.057609 0.000019 0.164971 6.73300 4.42529 18.17871 -0.007598 0.108649 -0.142076 0.04905 5.97918 14.19648 -0.057609 0.000019 0.164971 2.03143 7.30468 18.88590 0.014355 -0.090375 -0.022633 5.25292 2.25129 12.80023 0.082577 0.057070 0.047431 5.63666 2.35439 18.88590 0.014355 -0.090375 -0.022633 1.64768 7.20159 12.80023 0.082577 0.057070 0.047431 1.18665 0.60986 16.59774 0.002879 0.019612 0.024966 5.55414 8.69606 14.17580 -0.040376 0.035397 -0.032071 4.79188 5.56016 16.59774 0.002879 0.019612 0.024966 1.94890 3.74576 14.17580 -0.040376 0.035397 -0.032071 1.88836 5.03290 16.61973 -0.063249 -0.073891 -0.075277 4.94338 4.67029 13.82765 0.048597 0.024824 0.020906 5.49360 0.08261 16.61973 -0.063249 -0.073891 -0.075277 1.33815 9.62059 13.82765 0.048597 0.024824 0.020906 0.62491 7.76792 15.90670 -0.103576 -0.069198 -0.030149 6.78662 1.87094 14.76420 -0.077791 -0.006421 -0.079728 4.23015 2.81763 15.90670 -0.103576 -0.069198 -0.030149 3.18138 6.82123 14.76420 -0.077791 -0.006421 -0.079728 1.20127 0.59461 20.67188 -0.031897 0.024554 -0.001445 1.15561 7.86150 21.96589 -0.020448 -0.080011 -0.000728 4.80651 5.54491 20.67188 -0.031897 0.024554 -0.001445 4.76085 2.91121 21.96589 -0.020448 -0.080011 -0.000728 1.67930 5.50562 20.68972 -0.079027 -0.069057 0.052693 1.76547 2.93626 21.97383 -0.018344 0.131564 0.025023 5.28454 0.55533 20.68972 -0.079027 -0.069057 0.052693 5.37070 7.88656 21.97383 -0.018344 0.131564 0.025023 3.22670 5.20987 23.11900 -0.128973 0.008262 0.138717 3.25578 3.40118 19.38469 -0.024931 0.025026 0.042897 6.83194 0.25957 23.11900 -0.128973 0.008262 0.138717 6.86102 8.35148 19.38469 -0.024931 0.025026 0.042897 0.97724 1.37650 17.15949 -0.000941 -0.000166 -0.024676 5.91936 8.13349 13.37078 -0.001546 0.002755 0.001526 4.58248 6.32679 17.15949 -0.000941 -0.000166 -0.024676 2.31413 3.18320 13.37078 -0.001546 0.002755 0.001526 1.91218 0.12985 17.04390 -0.003692 -0.017185 0.008860 4.89693 9.30660 13.76282 0.062619 -0.039024 -0.067031 5.51742 5.08014 17.04390 -0.003692 -0.017185 0.008860 1.29170 4.35630 13.76282 0.062619 -0.039024 -0.067031 1.17073 4.56260 16.14640 0.072125 0.054931 0.032965 5.80460 5.16792 13.93056 -0.050718 -0.030499 0.007701 4.77597 9.51289 16.14640 0.072125 0.054931 0.032965 2.19937 0.21762 13.93056 -0.050718 -0.030499 0.007701 1.57808 5.96558 16.61327 0.000072 0.013986 0.011261 5.08928 3.87985 13.23713 0.006788 -0.032179 -0.015446 5.18332 1.01529 16.61327 0.000072 0.013986 0.011261 1.48404 8.83015 13.23713 0.006788 -0.032179 -0.015446 1.55536 7.84392 15.59534 0.068094 0.015073 -0.015239 6.19384 1.98326 13.90597 0.013297 -0.009893 0.055706 5.16059 2.89362 15.59534 0.068094 0.015073 -0.015239 2.58861 6.93355 13.90597 0.013297 -0.009893 0.055706 0.27268 7.05459 15.21502 0.030127 0.055332 0.062778 0.42012 2.32217 14.54142 0.058763 0.032180 -0.002973 3.87792 2.10430 15.21502 0.030127 0.055332 0.062778 4.02535 7.27247 14.54142 0.058763 0.032180 -0.002973 1.04304 1.19337 19.87504 0.043548 -0.034721 0.001240 1.09211 6.93819 21.59983 0.013990 0.044101 -0.004272 4.64828 6.14367 19.87504 0.043548 -0.034721 0.001240 4.69735 1.98789 21.59983 0.013990 0.044101 -0.004272 2.01569 0.05906 20.46840 0.002646 0.001988 -0.007434 1.99283 8.17211 21.51761 0.052208 0.028118 0.002948 5.62092 5.00936 20.46840 0.002646 0.001988 -0.007434 5.59806 3.22182 21.51761 0.052208 0.028118 0.002948 0.86292 4.96104 20.49696 0.078655 0.029804 0.000712 0.91712 3.23198 21.54407 0.002834 -0.001205 0.008637 4.46815 0.01074 20.49696 0.078655 0.029804 0.000712 4.52235 8.18228 21.54407 0.002834 -0.001205 0.008637 1.84153 6.08680 19.87328 0.003681 0.037251 -0.039836 1.78364 1.99008 21.68940 0.004712 -0.126291 -0.002301 5.44676 1.13651 19.87328 0.003681 0.037251 -0.039836 5.38888 6.94038 21.68940 0.004712 -0.126291 -0.002301 2.69269 6.02852 23.14137 0.056825 -0.098128 0.016385 2.42995 3.20151 18.88454 0.005905 0.001273 -0.023993 6.29792 1.07822 23.14137 0.056825 -0.098128 0.016385 6.03518 8.15180 18.88454 0.005905 0.001273 -0.023993 -0.67654 9.61627 23.87435 0.063208 0.105419 -0.192404 0.43176 8.03342 18.87474 0.034967 -0.019956 -0.029809 2.92869 4.66598 23.87435 0.063208 0.105419 -0.192404 4.03699 3.08312 18.87474 0.034967 -0.019956 -0.029809 ----------------------------------------------------------------------------------- total drift: 0.000698 0.002171 0.005317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8441845530 eV energy without entropy= -504.8441845530 energy(sigma->0) = -504.84418455 d Force = 0.5070956E-02[ 0.246E-02, 0.768E-02] d Energy = 0.5169265E-02-0.983E-04 d Force =-0.1599375E+03[-0.159E+03,-0.161E+03] d Ewald =-0.1599371E+03-0.411E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1636961E-02 (-0.3231824E+00) number of electron 320.0000006 magnetization augmentation part 24.2916930 magnetization free energy = -0.499470297499E+03 energy without entropy= -0.499470297499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6619578E-02 (-0.7328823E-02) number of electron 320.0000006 magnetization augmentation part 24.2936508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 0.9591 free energy = -0.499476917076E+03 energy without entropy= -0.499476917076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3911079E-03 (-0.1742509E-03) number of electron 320.0000006 magnetization augmentation part 24.2929593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 1.0314 1.6721 free energy = -0.499476525968E+03 energy without entropy= -0.499476525968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5600681E-04 (-0.8911019E-04) number of electron 320.0000006 magnetization augmentation part 24.2921492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.2460 1.0801 1.0801 free energy = -0.499476469961E+03 energy without entropy= -0.499476469961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1042565E-04 (-0.1792373E-04) number of electron 320.0000006 magnetization augmentation part 24.2925512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.4293 1.0955 1.0955 0.8523 free energy = -0.499476480387E+03 energy without entropy= -0.499476480387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4353598E-05 (-0.2210941E-05) number of electron 320.0000006 magnetization augmentation part 24.2925512 magnetization free energy = -0.499476484741E+03 energy without entropy= -0.499476484741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6288 4 -44.6288 5-100.0779 6 -96.1917 7-100.0779 8 -96.1917 9 -79.8624 10 -75.8348 11 -79.8624 12 -75.8348 13 -80.1898 14 -75.5124 15 -80.1898 16 -75.5124 17 -79.3953 18 -76.2800 19 -79.3953 20 -76.2800 21 -79.7704 22 -76.0851 23 -79.7704 24 -76.0851 25 -78.5277 26 -77.1841 27 -78.5277 28 -77.1841 29 -78.5192 30 -76.7277 31 -78.5192 32 -76.7277 33 -77.5376 34 -77.3516 35 -77.5376 36 -77.3516 37 -80.7950 38 -80.7110 39 -80.7950 40 -80.7110 41 -80.7010 42 -80.5923 43 -80.7010 44 -80.5923 45 -81.5516 46 -79.8864 47 -81.5516 48 -79.8864 49 -42.4958 50 -39.4495 51 -42.4958 52 -39.4495 53 -42.2688 54 -40.7080 55 -42.2688 56 -40.7080 57 -42.2725 58 -39.9970 59 -42.2725 60 -39.9970 61 -42.1207 62 -39.9194 63 -42.1207 64 -39.9194 65 -41.4274 66 -39.7088 67 -41.4274 68 -39.7088 69 -39.9318 70 -41.0998 71 -39.9318 72 -41.0998 73 -43.7511 74 -44.1812 75 -43.7511 76 -44.1812 77 -44.1712 78 -44.0859 79 -44.1712 80 -44.0859 81 -44.0494 82 -44.0736 83 -44.0494 84 -44.0736 85 -43.5081 86 -44.1024 87 -43.5081 88 -44.1024 89 -45.3211 90 -43.2723 91 -45.3211 92 -43.2723 93 -45.3570 94 -43.2513 95 -45.3570 96 -43.2513 E-fermi : -1.8289 XC(G=0): -4.2204 alpha+bet : -3.1374 Fermi energy: -1.8288908257 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5605 2.00000 2 -28.5424 2.00000 3 -26.2330 2.00000 4 -26.2197 2.00000 5 -25.7231 2.00000 6 -25.6273 2.00000 7 -25.5389 2.00000 8 -25.4571 2.00000 9 -25.4353 2.00000 10 -25.1962 2.00000 11 -25.0839 2.00000 12 -25.0356 2.00000 13 -24.6691 2.00000 14 -24.6477 2.00000 15 -24.6298 2.00000 16 -24.6184 2.00000 17 -24.4142 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-393.57740 337.07440 356.78738 Hartree 85005.52500 85329.72187-79422.23939 -223.41142 159.25409 212.17374 E(xc) -1471.06524 -1470.46332 -1473.88701 -0.79055 0.96141 1.00803 Local ************************162282.77919 587.78908 -457.77277 -541.13301 n-local -843.19061 -834.37060 -857.95557 -2.43853 -0.26178 0.90655 augment 207.59808 208.38293 219.92995 1.86022 -2.54408 -1.67412 Kinetic 6077.59106 6074.88051 6267.25649 30.32331 -36.35463 -28.56721 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83985 -6.72922 -5.98888 0.12856 -0.06591 -0.01986 ------------------------------------------------------------------------------------- Total 4.37854 2.07702 -2.13433 -0.11673 0.29072 -0.51850 in kB 3.77956 1.79289 -1.84235 -0.10076 0.25095 -0.44757 external pressure = 1.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors 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0.252E+01 0.409E+01 -.424E-04 -.196E-04 -.108E-03 ----------------------------------------------------------------------------------------------- 0.449E+01 0.143E+02 0.167E+03 -.107E-12 -.227E-12 0.506E-11 -.448E+01 -.143E+02 -.167E+03 -.510E-02 -.119E-01 -.536E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09205 9.70778 15.16096 -0.037226 0.039421 0.017899 3.48682 4.75749 15.16096 -0.037226 0.039421 0.017899 6.86658 9.15388 21.21951 -0.035800 0.003611 0.021858 3.26135 4.20358 21.21951 -0.035800 0.003611 0.021858 3.20353 8.19732 19.00804 -0.010930 0.092684 -0.038254 3.97257 1.46027 12.72797 0.087837 0.002091 -0.027040 6.80877 3.24703 19.00804 -0.010930 0.092684 -0.038254 0.36734 6.41057 12.72797 0.087837 0.002091 -0.027040 0.84471 2.45729 18.80763 -0.053964 -0.089527 0.035173 6.49183 7.30414 12.28585 -0.116170 0.055131 -0.038426 4.44995 7.40758 18.80763 -0.053964 -0.089527 0.035173 2.88660 2.35384 12.28585 -0.116170 0.055131 -0.038426 3.24175 8.71339 20.49080 -0.000052 -0.041373 0.131780 4.12029 0.24579 11.95837 0.017268 -0.134739 -0.020455 6.84699 3.76310 20.49080 -0.000052 -0.041373 0.131780 0.51506 5.19609 11.95837 0.017268 -0.134739 -0.020455 3.12813 9.37663 18.17871 -0.007110 0.091650 -0.122836 3.65575 1.02998 14.19984 -0.044766 0.002386 0.136789 6.73337 4.42633 18.17871 -0.007110 0.091650 -0.122836 0.05051 5.98027 14.19984 -0.044766 0.002386 0.136789 2.02986 7.30488 18.88429 0.026492 -0.070644 -0.022354 5.25664 2.25108 12.80321 0.081509 0.055219 0.041958 5.63510 2.35458 18.88429 0.026492 -0.070644 -0.022354 1.65140 7.20138 12.80321 0.081509 0.055219 0.041958 1.18840 0.61027 16.59806 0.006141 0.006918 0.018152 5.55684 8.69412 14.17490 -0.032291 0.029731 -0.018220 4.79364 5.56056 16.59806 0.006141 0.006918 0.018152 1.95161 3.74383 14.17490 -0.032291 0.029731 -0.018220 1.88915 5.02906 16.61904 -0.029559 -0.030230 -0.049458 4.94439 4.67288 13.82572 0.020904 -0.014766 0.006347 5.49439 0.07877 16.61904 -0.029559 -0.030230 -0.049458 1.33915 9.62317 13.82572 0.020904 -0.014766 0.006347 0.62705 7.76906 15.90687 -0.055686 -0.039004 -0.014399 6.78785 1.87083 14.76703 -0.045458 0.000749 -0.062760 4.23229 2.81876 15.90687 -0.055686 -0.039004 -0.014399 3.18261 6.82112 14.76703 -0.045458 0.000749 -0.062760 1.19968 0.59427 20.67215 -0.034908 0.021246 0.013021 1.15314 7.86058 21.96528 -0.014147 -0.056776 0.003711 4.80492 5.54457 20.67215 -0.034908 0.021246 0.013021 4.75837 2.91029 21.96528 -0.014147 -0.056776 0.003711 1.67663 5.50507 20.68785 -0.060585 -0.037854 0.025495 1.76317 2.93748 21.97416 -0.008947 0.075497 0.015511 5.28186 0.55478 20.68785 -0.060585 -0.037854 0.025495 5.36840 7.88777 21.97416 -0.008947 0.075497 0.015511 3.22025 5.21187 23.11917 -0.084725 0.044938 0.054562 3.25411 3.40178 19.38462 -0.006491 0.017924 0.030078 6.82548 0.26157 23.11917 -0.084725 0.044938 0.054562 6.85934 8.35207 19.38462 -0.006491 0.017924 0.030078 0.97861 1.37739 17.15857 -0.002710 0.008820 -0.016760 5.92333 8.13052 13.37116 0.002268 -0.003323 -0.005496 4.58384 6.32769 17.15857 -0.002710 0.008820 -0.016760 2.31809 3.18023 13.37116 0.002268 -0.003323 -0.005496 1.91368 0.13045 17.04513 -0.008092 -0.013038 0.006404 4.90098 9.30304 13.75829 0.052519 -0.029536 -0.077167 5.51891 5.08075 17.04513 -0.008092 -0.013038 0.006404 1.29574 4.35274 13.75829 0.052519 -0.029536 -0.077167 1.17246 4.56222 16.14301 0.034683 0.032637 0.007472 5.80513 5.16912 13.93026 -0.025220 -0.015371 0.009980 4.77769 9.51251 16.14301 0.034683 0.032637 0.007472 2.19989 0.21882 13.93026 -0.025220 -0.015371 0.009980 1.58115 5.96280 16.61515 0.003714 -0.004634 0.010568 5.09124 3.88085 13.23660 0.003593 -0.010108 -0.000324 5.18639 1.01251 16.61515 0.003714 -0.004634 0.010568 1.48600 8.83114 13.23660 0.003593 -0.010108 -0.000324 1.55914 7.84327 15.59737 0.033355 0.011153 -0.004876 6.19602 1.98319 13.90903 0.008265 -0.007063 0.042695 5.16438 2.89297 15.59737 0.033355 0.011153 -0.004876 2.59079 6.93349 13.90903 0.008265 -0.007063 0.042695 0.27547 7.05587 15.21671 0.018311 0.035709 0.043932 0.42227 2.32172 14.54472 0.040033 0.023628 -0.000792 3.88071 2.10558 15.21671 0.018311 0.035709 0.043932 4.02750 7.27202 14.54472 0.040033 0.023628 -0.000792 1.04134 1.19301 19.87569 0.040533 -0.025100 -0.009944 1.08954 6.93815 21.59842 0.011766 0.025058 -0.011949 4.64658 6.14330 19.87569 0.040533 -0.025100 -0.009944 4.69477 1.98785 21.59842 0.011766 0.025058 -0.011949 2.01367 0.05857 20.46823 0.007267 -0.000281 -0.005817 1.99030 8.17187 21.51704 0.047504 0.024916 0.005418 5.61891 5.00887 20.46823 0.007267 -0.000281 -0.005817 5.59553 3.22157 21.51704 0.047504 0.024916 0.005418 0.86041 4.96103 20.49521 0.069449 0.022143 0.001257 0.91494 3.23238 21.54408 -0.003921 0.002212 0.004637 4.46564 0.01074 20.49521 0.069449 0.022143 0.001257 4.52018 8.18268 21.54408 -0.003921 0.002212 0.004637 1.83907 6.08655 19.87043 0.000180 0.021127 -0.011680 1.78194 1.99010 21.68964 0.003079 -0.078687 0.011374 5.44430 1.13625 19.87043 0.000180 0.021127 -0.011680 5.38718 6.94039 21.68964 0.003079 -0.078687 0.011374 2.69156 6.03370 23.13584 0.044565 -0.087782 0.024062 2.42856 3.20210 18.88399 0.004042 0.001080 -0.023058 6.29680 1.08341 23.13584 0.044565 -0.087782 0.024062 6.03379 8.15239 18.88399 0.004042 0.001080 -0.023058 -0.68967 9.62191 23.87190 0.033600 0.056756 -0.119455 0.43053 8.03472 18.87401 0.019883 -0.014598 -0.018613 2.91557 4.67162 23.87190 0.033600 0.056756 -0.119455 4.03576 3.08442 18.87401 0.019883 -0.014598 -0.018613 ----------------------------------------------------------------------------------- total drift: 0.004394 0.001485 0.004573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8504088322 eV energy without entropy= -504.8504088322 energy(sigma->0) = -504.85040883 d Force = 0.6219289E-02[ 0.518E-02, 0.726E-02] d Energy = 0.6224279E-02-0.499E-05 d Force =-0.2813146E+02[-0.281E+02,-0.282E+02] d Ewald =-0.2813147E+02 0.117E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006224 1 .order -0.006219 -0.007256 -0.005183 (g-gl).g = 0.218E-01 g.g = 0.534E-01 gl.gl = 0.463E-01 g(Force) = 0.534E-01 g(Stress)= 0.000E+00 ortho = 0.913E-02 gamma = 0.46984 trial = 0.12568 opt step = 0.43991 (harmonic = 0.43991) maximal distance =0.01972933 next E = -504.856883 (d E = -0.01270) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3651033E-01 (-0.2021620E+01) number of electron 320.0000009 magnetization augmentation part 24.2849326 magnetization free energy = -0.499439970061E+03 energy without entropy= -0.499439970061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4168196E-01 (-0.4607520E-01) number of electron 320.0000009 magnetization augmentation part 24.2917444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9219 0.9219 free energy = -0.499481652018E+03 energy without entropy= -0.499481652018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2372652E-02 (-0.1065616E-02) number of electron 320.0000009 magnetization augmentation part 24.2883612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 1.0697 1.6160 free energy = -0.499479279366E+03 energy without entropy= -0.499479279366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3937189E-03 (-0.5748187E-03) number of electron 320.0000009 magnetization augmentation part 24.2859441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4796 2.2693 1.0848 1.0848 free energy = -0.499478885647E+03 energy without entropy= -0.499478885647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8310243E-04 (-0.1196034E-03) number of electron 320.0000009 magnetization augmentation part 24.2870033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 2.4800 1.0941 1.0941 0.8575 free energy = -0.499478968749E+03 energy without entropy= -0.499478968749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2756550E-04 (-0.1538321E-04) number of electron 320.0000009 magnetization augmentation part 24.2868155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.5845 1.5520 1.0883 1.0177 1.0177 free energy = -0.499478996315E+03 energy without entropy= -0.499478996315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2511810E-04 (-0.2264654E-05) number of electron 320.0000009 magnetization augmentation part 24.2869122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 2.7064 1.7211 1.2882 0.9093 1.0180 1.0180 free energy = -0.499479021433E+03 energy without entropy= -0.499479021433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1729688E-04 (-0.5597493E-06) number of electron 320.0000009 magnetization augmentation part 24.2869056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 2.5874 1.9135 1.0331 1.0331 1.3560 0.9264 1.1913 free energy = -0.499479038730E+03 energy without entropy= -0.499479038730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1352616E-04 (-0.1465643E-06) number of electron 320.0000009 magnetization augmentation part 24.2868774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 2.7319 2.1259 1.4022 1.4022 1.0091 1.0091 0.9776 0.9776 free energy = -0.499479052256E+03 energy without entropy= -0.499479052256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1303027E-04 (-0.8253440E-07) number of electron 320.0000009 magnetization augmentation part 24.2868802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.6349 2.1043 2.0313 0.9144 1.1454 1.0465 1.0465 1.1484 1.1484 free energy = -0.499479065286E+03 energy without entropy= -0.499479065286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9874318E-05 (-0.6056974E-07) number of electron 320.0000009 magnetization augmentation part 24.2868802 magnetization free energy = -0.499479075160E+03 energy without entropy= -0.499479075160E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6657 2 -41.6657 3 -44.6366 4 -44.6366 5-100.0946 6 -96.2067 7-100.0946 8 -96.2067 9 -79.8604 10 -75.8135 11 -79.8604 12 -75.8135 13 -80.2059 14 -75.5335 15 -80.2059 16 -75.5335 17 -79.4221 18 -76.2802 19 -79.4221 20 -76.2802 21 -79.7844 22 -76.1208 23 -79.7844 24 -76.1208 25 -78.5339 26 -77.1783 27 -78.5339 28 -77.1783 29 -78.5324 30 -76.7355 31 -78.5324 32 -76.7355 33 -77.5469 34 -77.3666 35 -77.5469 36 -77.3666 37 -80.8098 38 -80.7162 39 -80.8098 40 -80.7162 41 -80.6998 42 -80.5964 43 -80.6998 44 -80.5964 45 -81.5467 46 -79.8914 47 -81.5467 48 -79.8914 49 -42.5091 50 -39.4382 51 -42.5091 52 -39.4382 53 -42.2724 54 -40.7104 55 -42.2724 56 -40.7104 57 -42.3077 58 -40.0300 59 -42.3077 60 -40.0300 61 -42.1311 62 -39.9164 63 -42.1311 64 -39.9164 65 -41.4139 66 -39.7416 67 -41.4139 68 -39.7416 69 -39.9628 70 -41.0975 71 -39.9628 72 -41.0975 73 -43.7671 74 -44.2000 75 -43.7671 76 -44.2000 77 -44.1918 78 -44.0887 79 -44.1918 80 -44.0887 81 -44.0659 82 -44.0832 83 -44.0659 84 -44.0832 85 -43.4863 86 -44.0770 87 -43.4863 88 -44.0770 89 -45.3220 90 -43.2761 91 -45.3220 92 -43.2761 93 -45.4077 94 -43.2450 95 -45.4077 96 -43.2450 E-fermi : -1.8277 XC(G=0): -4.2231 alpha+bet : -3.1374 Fermi energy: -1.8277140322 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5544 2.00000 2 -28.5360 2.00000 3 -26.2492 2.00000 4 -26.2364 2.00000 5 -25.7291 2.00000 6 -25.6344 2.00000 7 -25.5448 2.00000 8 -25.4633 2.00000 9 -25.4378 2.00000 10 -25.2001 2.00000 11 -25.0860 2.00000 12 -25.0378 2.00000 13 -24.6502 2.00000 14 -24.6328 2.00000 15 -24.6285 2.00000 16 -24.6217 2.00000 17 -24.4039 2.00000 18 -24.3754 2.00000 19 -24.3460 2.00000 20 -24.3375 2.00000 21 -24.1643 2.00000 22 -24.0671 2.00000 23 -23.3345 2.00000 24 -23.3068 2.00000 25 -23.2308 2.00000 26 -23.2262 2.00000 27 -22.2018 2.00000 28 -22.2009 2.00000 29 -21.8925 2.00000 30 -21.8920 2.00000 31 -21.7488 2.00000 32 -21.6676 2.00000 33 -21.4247 2.00000 34 -21.3097 2.00000 35 -20.5666 2.00000 36 -20.4866 2.00000 37 -20.4605 2.00000 38 -20.4126 2.00000 39 -20.2814 2.00000 40 -20.2304 2.00000 41 -14.8423 2.00000 42 -14.4636 2.00000 43 -14.0996 2.00000 44 -14.0740 2.00000 45 -13.8627 2.00000 46 -13.7513 2.00000 47 -13.4993 2.00000 48 -13.1690 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288830 Edisp (eV): -5.37819 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 80309.15634 80741.61465-87308.94687 -389.92895 333.33097 361.99675 Hartree 85081.51768 85404.03119-79504.41610 -225.21106 157.18422 215.07311 E(xc) -1470.96751 -1470.35958 -1473.76912 -0.78028 0.95264 1.02496 Local ************************162449.71648 587.30889 -452.07054 -548.47250 n-local -843.33059 -834.41576 -857.97867 -2.24195 -0.32148 0.78026 augment 207.56626 208.30364 219.86893 1.81848 -2.53462 -1.70904 Kinetic 6077.56309 6073.92119 6266.52926 29.30294 -36.13210 -28.87911 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84129 -6.73717 -5.99773 0.13144 -0.06191 -0.02244 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0.259E+02 0.442E+02 -.250E+03 -.286E+02 -.491E+02 0.256E+03 0.263E+01 0.482E+01 -.651E+01 -.157E-04 0.167E-04 -.739E-03 -.337E+02 0.199E+02 -.444E+01 0.400E+02 -.224E+02 0.337E+00 -.631E+01 0.249E+01 0.408E+01 -.134E-05 -.387E-05 0.149E-04 0.259E+02 0.442E+02 -.250E+03 -.286E+02 -.491E+02 0.256E+03 0.263E+01 0.482E+01 -.651E+01 -.157E-04 0.167E-04 -.739E-03 -.337E+02 0.199E+02 -.444E+01 0.400E+02 -.224E+02 0.337E+00 -.631E+01 0.249E+01 0.408E+01 -.134E-05 -.387E-05 0.149E-04 ----------------------------------------------------------------------------------------------- 0.446E+01 0.129E+02 0.169E+03 0.711E-13 0.711E-12 -.117E-11 -.446E+01 -.129E+02 -.169E+03 -.126E-02 -.377E-03 -.404E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09774 9.70508 15.16240 -0.037749 0.036222 0.004233 3.49250 4.75479 15.16240 -0.037749 0.036222 0.004233 6.86034 9.15469 21.21932 -0.035390 0.004748 0.032383 3.25511 4.20440 21.21932 -0.035390 0.004748 0.032383 3.20030 8.19858 19.00786 0.048241 -0.001730 -0.050662 3.98456 1.45709 12.73558 -0.159862 0.044977 -0.106924 6.80554 3.24829 19.00786 0.048241 -0.001730 -0.050662 0.37932 6.40738 12.73558 -0.159862 0.044977 -0.106924 0.84219 2.45459 18.80874 -0.137403 -0.017337 0.045119 6.49979 7.30053 12.28397 0.073785 -0.091445 0.034731 4.44743 7.40489 18.80874 -0.137403 -0.017337 0.045119 2.89455 2.35024 12.28397 0.073785 -0.091445 0.034731 3.23699 8.71116 20.49263 -0.017430 -0.040800 0.079424 4.13405 0.23761 11.96975 0.025174 -0.041470 0.050115 6.84223 3.76086 20.49263 -0.017430 -0.040800 0.079424 0.52882 5.18791 11.96975 0.025174 -0.041470 0.050115 3.12903 9.37924 18.17872 -0.005834 0.049933 -0.075324 3.65939 1.03271 14.20824 -0.012512 0.007299 0.065955 6.73427 4.42895 18.17872 -0.005834 0.049933 -0.075324 0.05416 5.98300 14.20824 -0.012512 0.007299 0.065955 2.02595 7.30537 18.88029 0.056339 -0.022196 -0.021810 5.26594 2.25056 12.81067 0.079852 0.051063 0.028195 5.63118 2.35507 18.88029 0.056339 -0.022196 -0.021810 1.66071 7.20085 12.81067 0.079852 0.051063 0.028195 1.19279 0.61128 16.59886 0.015232 -0.024774 0.002286 5.56360 8.68929 14.17265 -0.011730 0.015180 0.015716 4.79803 5.56157 16.59886 0.015232 -0.024774 0.002286 1.95836 3.73900 14.17265 -0.011730 0.015180 0.015716 1.89113 5.01946 16.61733 0.053153 0.075339 0.015631 4.94689 4.67934 13.82088 -0.047159 -0.112956 -0.030233 5.49636 0.06917 16.61733 0.053153 0.075339 0.015631 1.34165 9.62964 13.82088 -0.047159 -0.112956 -0.030233 0.63241 7.77189 15.90731 0.066883 0.037361 0.025827 6.79092 1.87055 14.77408 0.035958 0.018444 -0.018879 4.23765 2.82159 15.90731 0.066883 0.037361 0.025827 3.18569 6.82084 14.77408 0.035958 0.018444 -0.018879 1.19572 0.59342 20.67283 -0.043311 0.013346 0.049017 1.14695 7.85828 21.96376 0.000787 0.000015 0.014434 4.80095 5.54371 20.67283 -0.043311 0.013346 0.049017 4.75218 2.90799 21.96376 0.000787 0.000015 0.014434 1.66994 5.50370 20.68318 -0.015943 0.038519 -0.043071 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0.038911 0.022301 0.016185 1.58882 5.95584 16.61986 0.012805 -0.052199 0.008334 5.09613 3.88334 13.23526 -0.004594 0.045550 0.037322 5.19406 1.00555 16.61986 0.012805 -0.052199 0.008334 1.49090 8.83364 13.23526 -0.004594 0.045550 0.037322 1.56862 7.84164 15.60243 -0.054686 0.001779 0.020754 6.20147 1.98302 13.91671 -0.004347 -0.000086 0.009936 5.17385 2.89135 15.60243 -0.054686 0.001779 0.020754 2.59623 6.93332 13.91671 -0.004347 -0.000086 0.009936 0.28244 7.05907 15.22091 -0.011444 -0.014302 -0.003768 0.42763 2.32059 14.55298 -0.006229 0.002540 0.004537 3.88768 2.10878 15.22091 -0.011444 -0.014302 -0.003768 4.03287 7.27088 14.55298 -0.006229 0.002540 0.004537 1.03709 1.19209 19.87733 0.033188 -0.001152 -0.037857 1.08310 6.93805 21.59492 0.006287 -0.021960 -0.030805 4.64232 6.14239 19.87733 0.033188 -0.001152 -0.037857 4.68833 1.98775 21.59492 0.006287 -0.021960 -0.030805 2.00863 0.05736 20.46780 0.019249 -0.006293 -0.001783 1.98397 8.17126 21.51562 0.035943 0.016869 0.011859 5.61386 5.00765 20.46780 0.019249 -0.006293 -0.001783 5.58920 3.22097 21.51562 0.035943 0.016869 0.011859 0.85413 4.96101 20.49085 0.047163 0.003473 0.002705 0.90949 3.23339 21.54408 -0.019760 0.010206 -0.004751 4.45936 0.01072 20.49085 0.047163 0.003473 0.002705 4.51473 8.18368 21.54408 -0.019760 0.010206 -0.004751 1.83292 6.08591 19.86330 -0.008479 -0.018629 0.058156 1.77768 1.99014 21.69024 -0.001123 0.038363 0.045324 5.43816 1.13561 19.86330 -0.008479 -0.018629 0.058156 5.38292 6.94043 21.69024 -0.001123 0.038363 0.045324 2.68876 6.04665 23.12202 0.022513 -0.075142 0.043642 2.42509 3.20357 18.88260 0.000055 0.000653 -0.020518 6.29399 1.09636 23.12202 0.022513 -0.075142 0.043642 6.03033 8.15387 18.88260 0.000055 0.000653 -0.020518 -0.72248 9.63600 23.86579 -0.045367 -0.056729 0.055293 0.42745 8.03797 18.87217 -0.017323 -0.001492 0.009084 2.88276 4.68571 23.86579 -0.045367 -0.056729 0.055293 4.03268 3.08768 18.87217 -0.017323 -0.001492 0.009084 ----------------------------------------------------------------------------------- total drift: 0.000116 0.002338 0.004234 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8572631145 eV energy without entropy= -504.8572631145 energy(sigma->0) = -504.85726311 d Force = 0.6859141E-02[ 0.759E-03, 0.130E-01] d Energy = 0.6854282E-02 0.486E-05 d Force =-0.7010599E+02[-0.699E+02,-0.703E+02] d Ewald =-0.7010615E+02 0.157E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3433673E-02 (-0.3328909E+00) number of electron 320.0000010 magnetization augmentation part 24.2830996 magnetization free energy = -0.499475631613E+03 energy without entropy= -0.499475631613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6818782E-02 (-0.7414800E-02) number of electron 320.0000010 magnetization augmentation part 24.2854555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9173 0.9173 free energy = -0.499482450395E+03 energy without entropy= -0.499482450395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4420365E-03 (-0.1502247E-03) number of electron 320.0000010 magnetization augmentation part 24.2847263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 0.9288 2.0959 free energy = -0.499482008359E+03 energy without entropy= -0.499482008359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6506695E-04 (-0.1495571E-03) number of electron 320.0000010 magnetization augmentation part 24.2837122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.2163 0.9652 0.9652 free energy = -0.499481943292E+03 energy without entropy= -0.499481943292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1649430E-04 (-0.3200621E-04) number of electron 320.0000010 magnetization augmentation part 24.2839235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 2.4600 0.8547 1.0383 1.0383 free energy = -0.499481926798E+03 energy without entropy= -0.499481926798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3716319E-05 (-0.3484289E-05) number of electron 320.0000010 magnetization augmentation part 24.2839235 magnetization free energy = -0.499481930514E+03 energy without entropy= -0.499481930514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6357 4 -44.6357 5-100.0963 6 -96.2162 7-100.0963 8 -96.2162 9 -79.8637 10 -75.8332 11 -79.8637 12 -75.8332 13 -80.2032 14 -75.5465 15 -80.2032 16 -75.5465 17 -79.4281 18 -76.2751 19 -79.4281 20 -76.2751 21 -79.7792 22 -76.1208 23 -79.7792 24 -76.1208 25 -78.5318 26 -77.1774 27 -78.5318 28 -77.1774 29 -78.5344 30 -76.7337 31 -78.5344 32 -76.7337 33 -77.5420 34 -77.3665 35 -77.5420 36 -77.3665 37 -80.8075 38 -80.7101 39 -80.8075 40 -80.7101 41 -80.6975 42 -80.5945 43 -80.6975 44 -80.5945 45 -81.5437 46 -79.8905 47 -81.5437 48 -79.8905 49 -42.5062 50 -39.4398 51 -42.5062 52 -39.4398 53 -42.2731 54 -40.7092 55 -42.2731 56 -40.7092 57 -42.2998 58 -40.0243 59 -42.2998 60 -40.0243 61 -42.1427 62 -39.9246 63 -42.1427 64 -39.9246 65 -41.4128 66 -39.7461 67 -41.4128 68 -39.7461 69 -39.9615 70 -41.0974 71 -39.9615 72 -41.0974 73 -43.7639 74 -44.1964 75 -43.7639 76 -44.1964 77 -44.1844 78 -44.0780 79 -44.1844 80 -44.0780 81 -44.0728 82 -44.0768 83 -44.0728 84 -44.0768 85 -43.4842 86 -44.0744 87 -43.4842 88 -44.0744 89 -45.3386 90 -43.2721 91 -45.3386 92 -43.2721 93 -45.3940 94 -43.2433 95 -45.3940 96 -43.2433 E-fermi : -1.8241 XC(G=0): -4.2099 alpha+bet : -3.1374 Fermi energy: -1.8240667643 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5473 2.00000 2 -28.5289 2.00000 3 -26.2499 2.00000 4 -26.2372 2.00000 5 -25.7251 2.00000 6 -25.6299 2.00000 7 -25.5410 2.00000 8 -25.4590 2.00000 9 -25.4346 2.00000 10 -25.1968 2.00000 11 -25.0835 2.00000 12 -25.0346 2.00000 13 -24.6450 2.00000 14 -24.6298 2.00000 15 -24.6233 2.00000 16 -24.6193 2.00000 17 -24.4006 2.00000 18 -24.3748 2.00000 19 -24.3449 2.00000 20 -24.3336 2.00000 21 -24.1577 2.00000 22 -24.0601 2.00000 23 -23.3345 2.00000 24 -23.3070 2.00000 25 -23.2308 2.00000 26 -23.2264 2.00000 27 -22.2018 2.00000 28 -22.2008 2.00000 29 -21.8941 2.00000 30 -21.8936 2.00000 31 -21.7502 2.00000 32 -21.6674 2.00000 33 -21.4235 2.00000 34 -21.3098 2.00000 35 -20.5731 2.00000 36 -20.4890 2.00000 37 -20.4623 2.00000 38 -20.4198 2.00000 39 -20.2724 2.00000 40 -20.2199 2.00000 41 -14.8427 2.00000 42 -14.4654 2.00000 43 -14.1011 2.00000 44 -14.0754 2.00000 45 -13.8601 2.00000 46 -13.7482 2.00000 47 -13.4961 2.00000 48 -13.1667 2.00000 49 -12.9580 2.00000 50 -12.8584 2.00000 51 -12.8395 2.00000 52 -12.8159 2.00000 53 -12.6105 2.00000 54 -12.5818 2.00000 55 -12.0161 2.00000 56 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-7.7580 2.00000 108 -7.7504 2.00000 109 -7.7206 2.00000 110 -7.5498 2.00000 111 -7.5495 2.00000 112 -7.5261 2.00000 113 -7.4928 2.00000 114 -7.3634 2.00000 115 -7.3113 2.00000 116 -7.0684 2.00000 117 -6.9679 2.00000 118 -6.8873 2.00000 119 -6.8441 2.00000 120 -6.8189 2.00000 121 -6.7092 2.00000 122 -6.6704 2.00000 123 -6.6237 2.00000 124 -6.5809 2.00000 125 -6.3964 2.00000 126 -6.3863 2.00000 127 -6.2724 2.00000 128 -6.2490 2.00000 129 -6.1965 2.00000 130 -6.1864 2.00000 131 -6.0603 2.00000 132 -6.0040 2.00000 133 -5.4427 2.00000 134 -5.3903 2.00000 135 -5.3445 2.00000 136 -5.2523 2.00000 137 -5.1652 2.00000 138 -5.0873 2.00000 139 -4.9526 2.00000 140 -4.7943 2.00000 141 -4.6110 2.00000 142 -4.5969 2.00000 143 -4.5226 2.00000 144 -4.3793 2.00000 145 -4.3713 2.00000 146 -4.3145 2.00000 147 -4.0562 2.00000 148 -4.0375 2.00000 149 -3.9804 2.00000 150 -3.9594 2.00000 151 -3.8704 2.00000 152 -3.8477 2.00000 153 -3.6344 2.00000 154 -3.5379 2.00000 155 -2.5914 2.00000 156 -2.5476 2.00000 157 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cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80340.77970 80775.09160-87345.43094 -391.99754 331.24829 364.53322 Hartree 85113.79566 85436.40776-79539.94682 -226.02179 155.93848 216.43109 E(xc) -1470.91882 -1470.30992 -1473.71315 -0.77943 0.94822 1.03192 Local ************************162521.74128 590.07925 -448.72640 -552.15670 n-local -843.30001 -834.40305 -858.01034 -2.28429 -0.37745 0.77175 augment 207.56317 208.26098 219.83389 1.80421 -2.53261 -1.71401 Kinetic 6077.60372 6073.45596 6266.19420 29.18696 -36.00488 -28.97029 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84364 -6.74046 -6.00063 0.13160 -0.06052 -0.02377 ------------------------------------------------------------------------------------- Total 3.90227 1.30388 -2.59385 0.11898 0.43314 -0.09681 in kB 3.36845 1.12551 -2.23902 0.10270 0.37389 -0.08357 external pressure = 0.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal 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 ----------------------------------------------------------------------------------------------- 0.470E+01 -.591E+00 0.148E+03 -.382E+01 0.776E+00 -.149E+03 -.928E+00 -.156E+00 0.124E+01 -.135E-03 -.225E-03 -.119E-02 0.470E+01 -.591E+00 0.148E+03 -.382E+01 0.776E+00 -.149E+03 -.928E+00 -.156E+00 0.124E+01 -.135E-03 -.225E-03 -.119E-02 -.265E+01 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-.566E-04 -.356E-04 -.237E-03 0.265E+02 0.440E+02 -.250E+03 -.292E+02 -.488E+02 0.256E+03 0.268E+01 0.479E+01 -.647E+01 -.610E-03 0.391E-03 -.423E-03 -.337E+02 0.199E+02 -.442E+01 0.400E+02 -.224E+02 0.319E+00 -.631E+01 0.249E+01 0.408E+01 -.566E-04 -.356E-04 -.237E-03 ----------------------------------------------------------------------------------------------- 0.419E+01 0.121E+02 0.169E+03 0.142E-12 0.668E-12 -.818E-11 -.420E+01 -.121E+02 -.169E+03 0.584E-02 -.157E-01 -.148E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.09956 9.70438 15.16299 -0.032384 0.034485 -0.000654 3.49433 4.75409 15.16299 -0.032384 0.034485 -0.000654 6.85764 9.15505 21.21954 -0.030374 0.004031 0.031575 3.25241 4.20475 21.21954 -0.030374 0.004031 0.031575 3.19951 8.19905 19.00733 0.007786 -0.003026 -0.038306 3.98768 1.45628 12.73750 -0.090773 0.013769 -0.052889 6.80475 3.24875 19.00733 0.007786 -0.003026 -0.038306 0.38244 6.40658 12.73750 -0.090773 0.013769 -0.052889 0.83998 2.45341 18.80957 -0.110075 -0.007131 0.035246 6.50349 7.29833 12.28357 0.066937 -0.087744 0.022290 4.44521 7.40370 18.80957 -0.110075 -0.007131 0.035246 2.89826 2.34803 12.28357 0.066937 -0.087744 0.022290 3.23502 8.70993 20.49405 -0.019877 -0.035985 0.035538 4.13953 0.23412 11.97455 0.016918 0.002488 0.071420 6.84025 3.75964 20.49405 -0.019877 -0.035985 0.035538 0.53430 5.18441 11.97455 0.016918 0.002488 0.071420 3.12933 9.38069 18.17803 0.002836 0.008884 -0.032855 3.66067 1.03381 14.21204 -0.009065 0.016380 0.009428 6.73456 4.43040 18.17803 0.002836 0.008884 -0.032855 0.05544 5.98411 14.21204 -0.009065 0.016380 0.009428 2.02497 7.30535 18.87857 0.064080 0.005383 -0.024197 5.27021 2.25082 12.81376 0.013487 0.014688 0.009128 5.63020 2.35506 18.87857 0.064080 0.005383 -0.024197 1.66498 7.20111 12.81376 0.013487 0.014688 0.009128 1.19461 0.61144 16.59919 0.000097 -0.008854 0.000539 5.56607 8.68759 14.17194 0.001947 -0.002805 0.000606 4.79984 5.56173 16.59919 0.000097 -0.008854 0.000539 1.96083 3.73729 14.17194 0.001947 -0.002805 0.000606 1.89236 5.01649 16.61681 0.044108 0.039711 0.005470 4.94741 4.68078 13.81877 -0.039649 -0.073471 -0.005267 5.49760 0.06619 16.61681 0.044108 0.039711 0.005470 1.34218 9.63107 13.81877 -0.039649 -0.073471 -0.005267 0.63506 7.77331 15.90771 0.062544 0.052167 0.044626 6.79242 1.87061 14.77660 0.056075 0.013282 0.008263 4.24030 2.82302 15.90771 0.062544 0.052167 0.044626 3.18719 6.82090 14.77660 0.056075 0.013282 0.008263 1.19381 0.59321 20.67353 -0.024126 0.006987 0.036203 1.14459 7.85741 21.96331 0.012040 0.013734 0.010775 4.79904 5.54351 20.67353 -0.024126 0.006987 0.036203 4.74983 2.90711 21.96331 0.012040 0.013734 0.010775 1.66724 5.50353 20.68100 0.008449 0.052949 -0.038049 1.75535 2.94112 21.97522 0.009240 -0.065150 -0.010809 5.27248 0.55323 20.68100 0.008449 0.052949 -0.038049 5.36059 7.89142 21.97522 0.009240 -0.065150 -0.010809 3.19813 5.22009 23.11838 0.052736 0.039477 -0.113783 3.24868 3.40383 19.38435 0.020214 -0.004431 -0.013887 6.80336 0.26979 23.11838 0.052736 0.039477 -0.113783 6.85391 8.35413 19.38435 0.020214 -0.004431 -0.013887 0.98327 1.38076 17.15542 -0.002958 0.020188 -0.003847 5.93713 8.12011 13.37228 0.004983 -0.007594 -0.002881 4.58850 6.33106 17.15542 -0.002958 0.020188 -0.003847 2.33190 3.16981 13.37228 0.004983 -0.007594 -0.002881 1.91867 0.13253 17.04938 -0.012249 -0.006207 0.004792 4.91521 9.29068 13.74169 0.019990 0.003302 -0.108574 5.52391 5.08283 17.04938 -0.012249 -0.006207 0.004792 1.30997 4.34039 13.74169 0.019990 0.003302 -0.108574 1.17790 4.56074 16.13077 -0.040374 -0.007754 -0.047024 5.80728 5.17346 13.92941 0.024625 0.012667 0.016524 4.78313 9.51103 16.13077 -0.040374 -0.007754 -0.047024 2.20205 0.22317 13.92941 0.024625 0.012667 0.016524 1.59186 5.95272 16.62173 0.004189 -0.027485 0.008531 5.09796 3.88470 13.23509 0.000751 0.020962 0.020418 5.19710 1.00242 16.62173 0.004189 -0.027485 0.008531 1.49273 8.83500 13.23509 0.000751 0.020962 0.020418 1.57173 7.84104 15.60455 -0.046889 0.003032 0.017416 6.20351 1.98296 13.91972 -0.014294 0.004522 -0.009059 5.17697 2.89074 15.60455 -0.046889 0.003032 0.017416 2.59827 6.93325 13.91972 -0.014294 0.004522 -0.009059 0.28499 7.06016 15.22248 -0.016969 -0.025194 -0.014751 0.42962 2.32018 14.55617 -0.009738 0.002496 0.001886 3.89023 2.10987 15.22248 -0.016969 -0.025194 -0.014751 4.03486 7.27047 14.55617 -0.009738 0.002496 0.001886 1.03577 1.19173 19.87761 0.027826 -0.002481 -0.030141 1.08070 6.93781 21.59330 0.005474 -0.026776 -0.032785 4.64100 6.14203 19.87761 0.027826 -0.002481 -0.030141 4.68594 1.98752 21.59330 0.005474 -0.026776 -0.032785 2.00688 0.05683 20.46762 0.004280 0.000759 0.008832 1.98188 8.17119 21.51518 0.022827 0.010389 0.016923 5.61212 5.00713 20.46762 0.004280 0.000759 0.008832 5.58711 3.22089 21.51518 0.022827 0.010389 0.016923 0.85217 4.96104 20.48921 0.024570 -0.009682 -0.000677 0.90723 3.23386 21.54404 -0.015501 0.006663 -0.003682 4.45740 0.01074 20.48921 0.024570 -0.009682 -0.000677 4.51247 8.18416 21.54404 -0.015501 0.006663 -0.003682 1.83050 6.08549 19.86111 -0.007207 -0.017228 0.058219 1.77605 1.99050 21.69088 -0.002514 0.044300 0.046183 5.43574 1.13520 19.86111 -0.007207 -0.017228 0.058219 5.38129 6.94079 21.69088 -0.002514 0.044300 0.046183 2.68789 6.05091 23.11715 -0.025451 0.000016 0.045333 2.42377 3.20414 18.88188 0.015238 0.004329 -0.010459 6.29313 1.10061 23.11715 -0.025451 0.000016 0.045333 6.02901 8.15444 18.88188 0.015238 0.004329 -0.010459 -0.73540 9.64086 23.86396 -0.029040 -0.030360 0.018478 0.42612 8.03920 18.87156 -0.014737 -0.002683 0.009934 2.86983 4.69057 23.86396 -0.029040 -0.030360 0.018478 4.03135 3.08890 18.87156 -0.014737 -0.002683 0.009934 ----------------------------------------------------------------------------------- total drift: -0.001099 0.002371 0.001680 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8617856242 eV energy without entropy= -504.8617856242 energy(sigma->0) = -504.86178562 d Force = 0.4493197E-02[ 0.354E-02, 0.545E-02] d Energy = 0.4522510E-02-0.293E-04 d Force =-0.2861623E+02[-0.286E+02,-0.286E+02] d Ewald =-0.2861622E+02-0.776E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004523 1 .order -0.004493 -0.005447 -0.003540 (g-gl).g = 0.340E-01 g.g = 0.274E-01 gl.gl = 0.534E-01 g(Force) = 0.274E-01 g(Stress)= 0.000E+00 ortho = 0.242E-02 gamma = 0.63546 trial = 0.18852 opt step = 0.53843 (harmonic = 0.53843) maximal distance =0.01563959 next E = -504.865041 (d E = -0.00778) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2148824E-01 (-0.1147075E+01) number of electron 320.0000004 magnetization augmentation part 24.2768135 magnetization free energy = -0.499460438558E+03 energy without entropy= -0.499460438558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2358936E-01 (-0.2560359E-01) number of electron 320.0000004 magnetization augmentation part 24.2822556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 0.9048 free energy = -0.499484027918E+03 energy without entropy= -0.499484027918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1495557E-02 (-0.5140350E-03) number of electron 320.0000004 magnetization augmentation part 24.2801020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 0.9281 2.1031 free energy = -0.499482532361E+03 energy without entropy= -0.499482532361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2267718E-03 (-0.5253080E-03) number of electron 320.0000004 magnetization augmentation part 24.2778401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 2.2140 0.9729 0.9729 free energy = -0.499482305590E+03 energy without entropy= -0.499482305590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5910260E-04 (-0.1165290E-03) number of electron 320.0000004 magnetization augmentation part 24.2784212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 2.4808 0.8461 1.0383 1.0383 free energy = -0.499482246487E+03 energy without entropy= -0.499482246487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1573799E-04 (-0.1255044E-04) number of electron 320.0000004 magnetization augmentation part 24.2787606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.5108 1.0988 1.0988 0.9833 0.9833 free energy = -0.499482262225E+03 energy without entropy= -0.499482262225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5491529E-05 (-0.9136305E-06) number of electron 320.0000004 magnetization augmentation part 24.2787606 magnetization free energy = -0.499482267716E+03 energy without entropy= -0.499482267716E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6629 2 -41.6629 3 -44.6317 4 -44.6317 5-100.0968 6 -96.2329 7-100.0968 8 -96.2329 9 -79.8685 10 -75.8684 11 -79.8685 12 -75.8684 13 -80.1958 14 -75.5709 15 -80.1958 16 -75.5709 17 -79.4372 18 -76.2651 19 -79.4372 20 -76.2651 21 -79.7674 22 -76.1207 23 -79.7674 24 -76.1207 25 -78.5270 26 -77.1754 27 -78.5270 28 -77.1754 29 -78.5360 30 -76.7304 31 -78.5360 32 -76.7304 33 -77.5324 34 -77.3650 35 -77.5324 36 -77.3650 37 -80.8004 38 -80.6964 39 -80.8004 40 -80.6964 41 -80.6923 42 -80.5890 43 -80.6923 44 -80.5890 45 -81.5361 46 -79.8869 47 -81.5361 48 -79.8869 49 -42.4988 50 -39.4432 51 -42.4988 52 -39.4432 53 -42.2733 54 -40.7051 55 -42.2733 56 -40.7051 57 -42.2838 58 -40.0134 59 -42.2838 60 -40.0134 61 -42.1616 62 -39.9398 63 -42.1616 64 -39.9398 65 -41.4101 66 -39.7537 67 -41.4101 68 -39.7537 69 -39.9578 70 -41.0965 71 -39.9578 72 -41.0965 73 -43.7560 74 -44.1879 75 -43.7560 76 -44.1879 77 -44.1684 78 -44.0551 79 -44.1684 80 -44.0551 81 -44.0846 82 -44.0638 83 -44.0846 84 -44.0638 85 -43.4787 86 -44.0674 87 -43.4787 88 -44.0674 89 -45.3688 90 -43.2633 91 -45.3688 92 -43.2633 93 -45.3637 94 -43.2380 95 -45.3637 96 -43.2380 E-fermi : -1.8199 XC(G=0): -4.2121 alpha+bet : -3.1374 Fermi energy: -1.8199224723 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5321 2.00000 2 -28.5135 2.00000 3 -26.2485 2.00000 4 -26.2360 2.00000 5 -25.7157 2.00000 6 -25.6195 2.00000 7 -25.5322 2.00000 8 -25.4490 2.00000 9 -25.4267 2.00000 10 -25.1886 2.00000 11 -25.0770 2.00000 12 -25.0267 2.00000 13 -24.6353 2.00000 14 -24.6225 2.00000 15 -24.6143 2.00000 16 -24.6123 2.00000 17 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-6.8865 2.00000 119 -6.8405 2.00000 120 -6.8194 2.00000 121 -6.7043 2.00000 122 -6.6665 2.00000 123 -6.6244 2.00000 124 -6.5836 2.00000 125 -6.3965 2.00000 126 -6.3850 2.00000 127 -6.2713 2.00000 128 -6.2540 2.00000 129 -6.1979 2.00000 130 -6.1871 2.00000 131 -6.0587 2.00000 132 -6.0017 2.00000 133 -5.4456 2.00000 134 -5.3915 2.00000 135 -5.3389 2.00000 136 -5.2509 2.00000 137 -5.1640 2.00000 138 -5.0840 2.00000 139 -4.9527 2.00000 140 -4.7899 2.00000 141 -4.6117 2.00000 142 -4.5962 2.00000 143 -4.5181 2.00000 144 -4.3723 2.00000 145 -4.3630 2.00000 146 -4.3147 2.00000 147 -4.0609 2.00000 148 -4.0416 2.00000 149 -3.9914 2.00000 150 -3.9665 2.00000 151 -3.8745 2.00000 152 -3.8540 2.00000 153 -3.6314 2.00000 154 -3.5375 2.00000 155 -2.5998 2.00000 156 -2.5583 2.00000 157 -2.4300 2.00000 158 -2.3246 2.00000 159 -2.1511 2.00000 160 -2.1413 2.00000 161 -1.3710 0.00000 162 -0.1123 0.00000 163 0.1005 0.00000 164 0.5442 0.00000 165 1.0988 0.00000 166 1.3287 0.00000 167 1.7639 0.00000 168 1.8902 0.00000 169 1.9862 0.00000 170 2.0279 0.00000 171 2.1304 0.00000 172 2.4085 0.00000 173 2.4778 0.00000 174 2.4958 0.00000 175 2.6569 0.00000 176 2.7956 0.00000 177 2.8955 0.00000 178 2.9328 0.00000 179 2.9580 0.00000 180 3.0269 0.00000 181 3.0647 0.00000 182 3.2311 0.00000 183 3.3036 0.00000 184 3.3639 0.00000 185 3.4653 0.00000 186 3.4890 0.00000 187 3.6463 0.00000 188 3.7443 0.00000 189 3.7806 0.00000 190 3.8221 0.00000 191 3.9122 0.00000 192 3.9935 0.00000 193 4.1158 0.00000 194 4.1235 0.00000 195 4.2219 0.00000 196 4.2294 0.00000 197 4.2895 0.00000 198 4.4786 0.00000 199 4.5028 0.00000 200 4.6115 0.00000 201 4.7915 0.00000 202 5.1003 0.00000 203 5.1311 0.00000 204 5.1346 0.00000 205 5.1465 0.00000 206 5.2145 0.00000 207 5.2159 0.00000 208 5.3139 0.00000 209 5.3886 0.00000 210 5.4101 0.00000 211 5.4627 0.00000 212 5.5048 0.00000 213 5.5451 0.00000 214 5.5700 0.00000 215 5.6334 0.00000 216 5.6641 0.00000 217 5.6985 0.00000 218 5.7651 0.00000 219 5.7879 0.00000 220 5.8444 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0.285E+00 -.631E+01 0.248E+01 0.409E+01 -.338E-04 -.194E-04 -.271E-03 ----------------------------------------------------------------------------------------------- 0.367E+01 0.106E+02 0.170E+03 -.497E-12 -.576E-12 -.120E-12 -.367E+01 -.106E+02 -.170E+03 -.558E-02 -.107E-01 -.279E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10295 9.70308 15.16408 -0.022585 0.031417 -0.009169 3.49771 4.75279 15.16408 -0.022585 0.031417 -0.009169 6.85263 9.15570 21.21996 -0.020922 0.002690 0.030128 3.24740 4.20541 21.21996 -0.020922 0.002690 0.030128 3.19804 8.19991 19.00635 -0.066953 -0.006026 -0.015125 3.99346 1.45479 12.74108 0.036857 -0.044351 0.048583 6.80328 3.24962 19.00635 -0.066953 -0.006026 -0.015125 0.38822 6.40508 12.74108 0.036857 -0.044351 0.048583 0.83587 2.45121 18.81112 -0.060049 0.011449 0.017011 6.51037 7.29423 12.28283 0.054084 -0.081045 -0.001426 4.44111 7.40151 18.81112 -0.060049 0.011449 0.017011 2.90513 2.34394 12.28283 0.054084 -0.081045 -0.001426 3.23135 8.70766 20.49669 -0.024574 -0.027093 -0.044899 4.14969 0.22763 11.98345 0.001955 0.082558 0.110427 6.83659 3.75736 20.49669 -0.024574 -0.027093 -0.044899 0.54446 5.17793 11.98345 0.001955 0.082558 0.110427 3.12987 9.38338 18.17677 0.018619 -0.065193 0.043904 3.66304 1.03587 14.21909 -0.002653 0.032054 -0.093893 6.73510 4.43309 18.17677 0.018619 -0.065193 0.043904 0.05781 5.98616 14.21909 -0.002653 0.032054 -0.093893 2.02315 7.30533 18.87536 0.078043 0.056274 -0.029002 5.27814 2.25131 12.81952 -0.106496 -0.051091 -0.025691 5.62839 2.35503 18.87536 0.078043 0.056274 -0.029002 1.67291 7.20160 12.81952 -0.106496 -0.051091 -0.025691 1.19797 0.61174 16.59980 -0.027482 0.020830 -0.002922 5.57065 8.68443 14.17061 0.026472 -0.035582 -0.027427 4.80320 5.56203 16.59980 -0.027482 0.020830 -0.002922 1.96542 3.73413 14.17061 0.026472 -0.035582 -0.027427 1.89465 5.01097 16.61586 0.026403 -0.027559 -0.015375 4.94839 4.68344 13.81484 -0.025123 0.000352 0.039778 5.49989 0.06067 16.61586 0.026403 -0.027559 -0.015375 1.34316 9.63374 13.81484 -0.025123 0.000352 0.039778 0.63998 7.77595 15.90845 0.056179 0.079620 0.078199 6.79521 1.87072 14.78127 0.093840 0.003838 0.059651 4.24521 2.82565 15.90845 0.056179 0.079620 0.078199 3.18997 6.82102 14.78127 0.093840 0.003838 0.059651 1.19027 0.59284 20.67484 0.010773 -0.004826 0.012458 1.14023 7.85578 21.96247 0.032403 0.038581 0.003986 4.79550 5.54313 20.67484 0.010773 -0.004826 0.012458 4.74546 2.90548 21.96247 0.032403 0.038581 0.003986 1.66224 5.50320 20.67697 0.053438 0.079775 -0.029165 1.75150 2.94223 21.97565 0.002716 -0.071317 -0.014533 5.26747 0.55291 20.67697 0.053438 0.079775 -0.029165 5.35673 7.89253 21.97565 0.002716 -0.071317 -0.014533 3.18703 5.22606 23.11615 0.108397 -0.155743 -0.042227 3.24635 3.40489 19.38418 -0.012820 -0.013410 -0.035357 6.79226 0.27576 23.11615 0.108397 -0.155743 -0.042227 6.85159 8.35519 19.38418 -0.012820 -0.013410 -0.035357 0.98557 1.38286 17.15383 0.004263 0.000249 -0.015570 5.94435 8.11455 13.37258 -0.007636 0.012124 0.033377 4.59081 6.33316 17.15383 0.004263 0.000249 -0.015570 2.33911 3.16426 13.37258 -0.007636 0.012124 0.033377 1.92099 0.13357 17.05156 0.000855 -0.013281 0.013908 4.92284 9.28427 13.73194 0.005753 0.020217 -0.118896 5.52622 5.08387 17.05156 0.000855 -0.013281 0.013908 1.31760 4.33398 13.73194 0.005753 0.020217 -0.118896 1.17999 4.55973 16.12381 -0.008718 0.016533 -0.028004 5.80886 5.17596 13.92917 -0.002307 -0.005402 0.016993 4.78522 9.51002 16.12381 -0.008718 0.016533 -0.028004 2.20363 0.22566 13.92917 -0.002307 -0.005402 0.016993 1.59751 5.94691 16.62521 -0.011708 0.018340 0.009173 5.10135 3.88724 13.23478 0.010872 -0.024783 -0.010609 5.20274 0.99662 16.62521 -0.011708 0.018340 0.009173 1.49611 8.83753 13.23478 0.010872 -0.024783 -0.010609 1.57751 7.83991 15.60849 -0.033655 0.005165 0.011712 6.20729 1.98284 13.92532 -0.032606 0.013011 -0.044030 5.18274 2.88962 15.60849 -0.033655 0.005165 0.011712 2.60205 6.93313 13.92532 -0.032606 0.013011 -0.044030 0.28973 7.06219 15.22540 -0.027124 -0.045088 -0.034622 0.43332 2.31942 14.56208 -0.016499 0.002223 -0.002862 3.89497 2.11189 15.22540 -0.027124 -0.045088 -0.034622 4.03855 7.26971 14.56208 -0.016499 0.002223 -0.002862 1.03332 1.19106 19.87813 0.017867 -0.004996 -0.015844 1.07625 6.93737 21.59030 0.003961 -0.035203 -0.036471 4.63855 6.14136 19.87813 0.017867 -0.004996 -0.015844 4.68149 1.98707 21.59030 0.003961 -0.035203 -0.036471 2.00364 0.05587 20.46728 -0.023207 0.013580 0.028491 1.97801 8.17104 21.51437 -0.001334 -0.001543 0.026074 5.60888 5.00616 20.46728 -0.023207 0.013580 0.028491 5.58324 3.22075 21.51437 -0.001334 -0.001543 0.026074 0.84852 4.96108 20.48616 -0.017566 -0.034225 -0.007126 0.90305 3.23474 21.54397 -0.007543 -0.000015 -0.001873 4.45376 0.01079 20.48616 -0.017566 -0.034225 -0.007126 4.50828 8.18504 21.54397 -0.007543 -0.000015 -0.001873 1.82601 6.08473 19.85705 -0.004957 -0.014618 0.058328 1.77302 1.99118 21.69207 -0.005131 0.055189 0.047623 5.43125 1.13443 19.85705 -0.004957 -0.014618 0.058328 5.37825 6.94147 21.69207 -0.005131 0.055189 0.047623 2.68628 6.05881 23.10810 -0.111529 0.137941 0.047284 2.42132 3.20520 18.88055 0.043359 0.011087 0.008127 6.29152 1.10851 23.10810 -0.111529 0.137941 0.047284 6.02656 8.15549 18.88055 0.043359 0.011087 0.008127 -0.75939 9.64988 23.86057 0.003954 0.022212 -0.054473 0.42365 8.04147 18.87041 -0.009887 -0.004920 0.011374 2.84585 4.69958 23.86057 0.003954 0.022212 -0.054473 4.02888 3.09118 18.87041 -0.009887 -0.004920 0.011374 ----------------------------------------------------------------------------------- total drift: -0.000329 0.003022 0.008421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8652631896 eV energy without entropy= -504.8652631896 energy(sigma->0) = -504.86526319 d Force = 0.3406055E-02[ 0.242E-03, 0.657E-02] d Energy = 0.3477565E-02-0.715E-04 d Force =-0.5298033E+02[-0.529E+02,-0.531E+02] d Ewald =-0.5298027E+02-0.593E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6853445E-02 (-0.5697838E+00) number of electron 319.9999998 magnetization augmentation part 24.2771790 magnetization free energy = -0.499475408780E+03 energy without entropy= -0.499475408780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1175649E-01 (-0.1273261E-01) number of electron 319.9999998 magnetization augmentation part 24.2771455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8517 0.8517 free energy = -0.499487165267E+03 energy without entropy= -0.499487165267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6263031E-03 (-0.2557416E-03) number of electron 319.9999998 magnetization augmentation part 24.2780382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 0.9491 1.6890 free energy = -0.499486538963E+03 energy without entropy= -0.499486538963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1539588E-03 (-0.2088659E-03) number of electron 319.9999998 magnetization augmentation part 24.2780673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 2.1163 0.9642 0.9642 free energy = -0.499486385005E+03 energy without entropy= -0.499486385005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2631074E-05 (-0.4368326E-04) number of electron 319.9999998 magnetization augmentation part 24.2778519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 2.4499 1.0113 1.0113 0.8640 free energy = -0.499486387636E+03 energy without entropy= -0.499486387636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1405393E-04 (-0.4744428E-05) number of electron 319.9999998 magnetization augmentation part 24.2778787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 2.4711 0.9584 0.9584 1.1461 1.1461 free energy = -0.499486401690E+03 energy without entropy= -0.499486401690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8196919E-05 (-0.3961866E-06) number of electron 319.9999998 magnetization augmentation part 24.2778787 magnetization free energy = -0.499486409887E+03 energy without entropy= -0.499486409887E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6583 2 -41.6583 3 -44.6289 4 -44.6289 5-100.0886 6 -96.2441 7-100.0886 8 -96.2441 9 -79.8574 10 -75.8819 11 -79.8574 12 -75.8819 13 -80.1845 14 -75.5921 15 -80.1845 16 -75.5921 17 -79.4383 18 -76.2668 19 -79.4383 20 -76.2668 21 -79.7584 22 -76.1273 23 -79.7584 24 -76.1273 25 -78.5188 26 -77.1750 27 -78.5188 28 -77.1750 29 -78.5361 30 -76.7292 31 -78.5361 32 -76.7292 33 -77.5216 34 -77.3613 35 -77.5216 36 -77.3613 37 -80.7895 38 -80.6858 39 -80.7895 40 -80.6858 41 -80.6938 42 -80.5872 43 -80.6938 44 -80.5872 45 -81.5304 46 -79.8842 47 -81.5304 48 -79.8842 49 -42.4925 50 -39.4532 51 -42.4925 52 -39.4532 53 -42.2623 54 -40.6909 55 -42.2623 56 -40.6909 57 -42.2695 58 -40.0065 59 -42.2695 60 -40.0065 61 -42.1654 62 -39.9459 63 -42.1654 64 -39.9459 65 -41.4146 66 -39.7440 67 -41.4146 68 -39.7440 69 -39.9365 70 -41.1052 71 -39.9365 72 -41.1052 73 -43.7405 74 -44.1700 75 -43.7405 76 -44.1700 77 -44.1575 78 -44.0436 79 -44.1575 80 -44.0436 81 -44.0794 82 -44.0522 83 -44.0794 84 -44.0522 85 -43.4954 86 -44.0818 87 -43.4954 88 -44.0818 89 -45.3334 90 -43.2648 91 -45.3334 92 -43.2648 93 -45.3503 94 -43.2374 95 -45.3503 96 -43.2374 E-fermi : -1.8164 XC(G=0): -4.2155 alpha+bet : -3.1374 Fermi energy: -1.8163977385 k-point 1 : 0.0000 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150 -3.9779 2.00000 151 -3.8851 2.00000 152 -3.8642 2.00000 153 -3.6306 2.00000 154 -3.5377 2.00000 155 -2.6073 2.00000 156 -2.5671 2.00000 157 -2.4432 2.00000 158 -2.3371 2.00000 159 -2.1654 2.00000 160 -2.1559 2.00000 161 -1.3684 0.00000 162 -0.1129 0.00000 163 0.1069 0.00000 164 0.5478 0.00000 165 1.1056 0.00000 166 1.3346 0.00000 167 1.7716 0.00000 168 1.8868 0.00000 169 1.9917 0.00000 170 2.0302 0.00000 171 2.1362 0.00000 172 2.4061 0.00000 173 2.4847 0.00000 174 2.5057 0.00000 175 2.6626 0.00000 176 2.7984 0.00000 177 2.8998 0.00000 178 2.9310 0.00000 179 2.9577 0.00000 180 3.0265 0.00000 181 3.0774 0.00000 182 3.2347 0.00000 183 3.3080 0.00000 184 3.3656 0.00000 185 3.4687 0.00000 186 3.4951 0.00000 187 3.6584 0.00000 188 3.7451 0.00000 189 3.7910 0.00000 190 3.8279 0.00000 191 3.9131 0.00000 192 3.9992 0.00000 193 4.1136 0.00000 194 4.1349 0.00000 195 4.2271 0.00000 196 4.2359 0.00000 197 4.2947 0.00000 198 4.4752 0.00000 199 4.5081 0.00000 200 4.6153 0.00000 201 4.7943 0.00000 202 5.0989 0.00000 203 5.1314 0.00000 204 5.1357 0.00000 205 5.1488 0.00000 206 5.2159 0.00000 207 5.2198 0.00000 208 5.3149 0.00000 209 5.3922 0.00000 210 5.4148 0.00000 211 5.4609 0.00000 212 5.5058 0.00000 213 5.5449 0.00000 214 5.5677 0.00000 215 5.6330 0.00000 216 5.6624 0.00000 217 5.7001 0.00000 218 5.7670 0.00000 219 5.7881 0.00000 220 5.8487 0.00000 221 5.8600 0.00000 222 5.9261 0.00000 223 6.0079 0.00000 224 6.0169 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5215 2.00000 2 -28.5122 2.00000 3 -26.2279 2.00000 4 -26.2214 2.00000 5 -25.6912 2.00000 6 -25.6455 2.00000 7 -25.5004 2.00000 8 -25.4605 2.00000 9 -25.3739 2.00000 10 -25.2560 2.00000 11 -25.0664 2.00000 12 -25.0415 2.00000 13 -24.6658 2.00000 14 -24.6553 2.00000 15 -24.6432 2.00000 16 -24.6320 2.00000 17 -24.4542 2.00000 18 -24.4374 2.00000 19 -24.2115 2.00000 20 -24.1829 2.00000 21 -24.1119 2.00000 22 -24.0390 2.00000 23 -23.3229 2.00000 24 -23.3099 2.00000 25 -23.2196 2.00000 26 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----------------------------------------------------------------------------------- total drift: -0.002311 0.004029 0.009089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8709419999 eV energy without entropy= -504.8709419999 energy(sigma->0) = -504.87094200 d Force = 0.5604194E-02[ 0.437E-02, 0.684E-02] d Energy = 0.5678810E-02-0.746E-04 d Force =-0.4679721E+02[-0.467E+02,-0.468E+02] d Ewald =-0.4679717E+02-0.374E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005679 1 .order -0.005604 -0.006838 -0.004370 (g-gl).g = 0.260E-01 g.g = 0.258E-01 gl.gl = 0.274E-01 g(Force) = 0.258E-01 g(Stress)= 0.000E+00 ortho = 0.693E-03 gamma = 0.95137 trial = 0.25851 opt step = 0.58327 (harmonic = 0.71617) maximal distance =0.01722433 next E = -504.873835 (d E = -0.00857) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1576926E-01 (-0.8991476E+00) number of electron 319.9999989 magnetization augmentation part 24.2755032 magnetization free energy = -0.499470632433E+03 energy without entropy= -0.499470632433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1855670E-01 (-0.2010032E-01) number of electron 319.9999989 magnetization augmentation part 24.2758543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8575 0.8575 free energy = -0.499489189130E+03 energy without entropy= -0.499489189130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9650522E-03 (-0.4106837E-03) number of electron 319.9999989 magnetization augmentation part 24.2767127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 0.9521 1.7065 free energy = -0.499488224078E+03 energy without entropy= -0.499488224078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2460324E-03 (-0.3345959E-03) number of electron 319.9999989 magnetization augmentation part 24.2766500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 2.1068 0.9649 0.9649 free energy = -0.499487978046E+03 energy without entropy= -0.499487978046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5139707E-05 (-0.7083054E-04) number of electron 319.9999989 magnetization augmentation part 24.2764046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.4515 1.0106 1.0106 0.8640 free energy = -0.499487972906E+03 energy without entropy= -0.499487972906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1851218E-04 (-0.7664547E-05) number of electron 319.9999989 magnetization augmentation part 24.2764465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 2.4680 0.9531 0.9531 1.1409 1.1409 free energy = -0.499487991418E+03 energy without entropy= -0.499487991418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.8464383E-05 (-0.6060675E-06) number of electron 319.9999989 magnetization augmentation part 24.2764465 magnetization free energy = -0.499487999882E+03 energy without entropy= -0.499487999882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6522 2 -41.6522 3 -44.6258 4 -44.6258 5-100.0784 6 -96.2576 7-100.0784 8 -96.2576 9 -79.8432 10 -75.8980 11 -79.8432 12 -75.8980 13 -80.1704 14 -75.6184 15 -80.1704 16 -75.6184 17 -79.4399 18 -76.2690 19 -79.4399 20 -76.2690 21 -79.7472 22 -76.1356 23 -79.7472 24 -76.1356 25 -78.5079 26 -77.1735 27 -78.5079 28 -77.1735 29 -78.5358 30 -76.7274 31 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-0.027279 0.006645 4.44748 0.00990 20.48113 0.002685 -0.013106 -0.000652 4.50142 8.18644 21.54379 0.023396 -0.027279 0.006645 1.81875 6.08310 19.85224 0.016161 0.040647 -0.029329 1.76807 1.99380 21.69530 -0.006459 -0.076188 0.003529 5.42398 1.13281 19.85224 0.016161 0.040647 -0.029329 5.37330 6.94409 21.69530 -0.006459 -0.076188 0.003529 2.68060 6.07521 23.09509 0.018580 -0.064048 0.034314 2.41865 3.20718 18.87867 0.013624 0.001396 -0.010603 6.28583 1.12492 23.09509 0.018580 -0.064048 0.034314 6.02389 8.15748 18.87867 0.013624 0.001396 -0.010603 -0.79731 9.66480 23.85367 0.042006 0.038505 -0.106559 0.41945 8.04495 18.86892 0.013447 -0.015657 -0.004769 2.80793 4.71450 23.85367 0.042006 0.038505 -0.106559 4.02469 3.09465 18.86892 0.013447 -0.015657 -0.004769 ----------------------------------------------------------------------------------- total drift: -0.001708 0.003847 0.010840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8745095456 eV energy without entropy= -504.8745095456 energy(sigma->0) = -504.87450955 d Force = 0.3473210E-02[ 0.146E-02, 0.549E-02] d Energy = 0.3567546E-02-0.943E-04 d Force =-0.5864573E+02[-0.586E+02,-0.587E+02] d Ewald =-0.5864565E+02-0.776E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7396715E-02 (-0.7207767E+00) number of electron 319.9999982 magnetization augmentation part 24.2806999 magnetization free energy = -0.499480594703E+03 energy without entropy= -0.499480594703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1506757E-01 (-0.1676924E-01) number of electron 319.9999982 magnetization augmentation part 24.2772822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 0.9116 free energy = -0.499495662276E+03 energy without entropy= -0.499495662276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7644921E-03 (-0.4138091E-03) number of electron 319.9999982 magnetization augmentation part 24.2801238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2512 1.1170 1.3853 free energy = -0.499494897783E+03 energy without entropy= -0.499494897783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1479219E-03 (-0.1944338E-03) number of electron 319.9999982 magnetization augmentation part 24.2806228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.1484 0.9872 0.9872 free energy = -0.499494749862E+03 energy without entropy= -0.499494749862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2318174E-04 (-0.3612362E-04) number of electron 319.9999982 magnetization augmentation part 24.2804239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 2.4914 1.0420 1.0420 0.8752 free energy = -0.499494773043E+03 energy without entropy= -0.499494773043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2020898E-04 (-0.4628237E-05) number of electron 319.9999982 magnetization augmentation part 24.2804630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 2.5508 1.3643 0.9898 0.9898 1.1354 free energy = -0.499494793252E+03 energy without entropy= -0.499494793252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1247940E-04 (-0.6317753E-06) number of electron 319.9999982 magnetization augmentation part 24.2804081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 2.6475 1.9561 1.1398 0.8961 0.9994 0.9994 free energy = -0.499494805732E+03 energy without entropy= -0.499494805732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1003626E-04 (-0.3630716E-06) number of electron 319.9999982 magnetization augmentation part 24.2803690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.5484 1.8126 1.2136 1.2136 1.0226 1.0226 0.9105 free energy = -0.499494815768E+03 energy without entropy= -0.499494815768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5142283E-05 (-0.7942470E-07) number of electron 319.9999982 magnetization augmentation part 24.2803690 magnetization free energy = -0.499494820910E+03 energy without entropy= -0.499494820910E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6334 4 -44.6334 5-100.0721 6 -96.2569 7-100.0721 8 -96.2569 9 -79.8275 10 -75.8720 11 -79.8275 12 -75.8720 13 -80.1726 14 -75.6106 15 -80.1726 16 -75.6106 17 -79.4344 18 -76.2836 19 -79.4344 20 -76.2836 21 -79.7472 22 -76.1604 23 -79.7472 24 -76.1604 25 -78.5031 26 -77.1742 27 -78.5031 28 -77.1742 29 -78.5410 30 -76.7350 31 -78.5410 32 -76.7350 33 -77.5027 34 -77.3615 35 -77.5027 36 -77.3615 37 -80.7798 38 -80.6759 39 -80.7798 40 -80.6759 41 -80.7017 42 -80.5948 43 -80.7017 44 -80.5948 45 -81.5288 46 -79.8820 47 -81.5288 48 -79.8820 49 -42.4818 50 -39.4790 51 -42.4818 52 -39.4790 53 -42.2407 54 -40.6638 55 -42.2407 56 -40.6638 57 -42.2704 58 -40.0242 59 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6.94417 21.69691 -0.010033 -0.039816 0.009900 2.67815 6.08210 23.08937 0.035608 -0.088403 0.029210 2.41758 3.20816 18.87760 -0.010906 -0.004170 -0.022578 6.28339 1.13180 23.08937 0.035608 -0.088403 0.029210 6.02282 8.15845 18.87760 -0.010906 -0.004170 -0.022578 -0.81488 9.67257 23.84868 0.022793 -0.003317 -0.055310 0.41765 8.04637 18.86812 0.010464 -0.013707 -0.002195 2.79035 4.72227 23.84868 0.022793 -0.003317 -0.055310 4.02288 3.09608 18.86812 0.010464 -0.013707 -0.002195 ----------------------------------------------------------------------------------- total drift: -0.001631 0.002298 0.005048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8826166914 eV energy without entropy= -504.8826166914 energy(sigma->0) = -504.88261669 d Force = 0.8016753E-02[ 0.583E-02, 0.102E-01] d Energy = 0.8107146E-02-0.904E-04 d Force =-0.5867856E+02[-0.586E+02,-0.587E+02] d Ewald =-0.5867862E+02 0.579E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008107 1 .order -0.008017 -0.010199 -0.005835 (g-gl).g = 0.224E-01 g.g = 0.276E-01 gl.gl = 0.258E-01 g(Force) = 0.276E-01 g(Stress)= 0.000E+00 ortho = 0.448E-02 gamma = 0.86676 trial = 0.32346 opt step = 0.66764 (harmonic = 0.75593) maximal distance =0.01913682 next E = -504.885830 (d E = -0.01132) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1390962E-01 (-0.8159046E+00) number of electron 319.9999983 magnetization augmentation part 24.2845475 magnetization free energy = -0.499480906150E+03 energy without entropy= -0.499480906150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1715778E-01 (-0.1911022E-01) number of electron 319.9999983 magnetization augmentation part 24.2811566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 0.8822 free energy = -0.499498063925E+03 energy without entropy= -0.499498063925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8433932E-03 (-0.4651511E-03) number of electron 319.9999983 magnetization augmentation part 24.2840717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2482 1.1791 1.3173 free energy = -0.499497220531E+03 energy without entropy= -0.499497220531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1940771E-03 (-0.2297924E-03) number of electron 319.9999983 magnetization augmentation part 24.2846037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 2.1213 0.9876 0.9876 free energy = -0.499497026454E+03 energy without entropy= -0.499497026454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2064931E-04 (-0.4303555E-04) number of electron 319.9999983 magnetization augmentation part 24.2844131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 2.5105 1.0379 1.0379 0.8906 free energy = -0.499497047104E+03 energy without entropy= -0.499497047104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2077021E-04 (-0.5511514E-05) number of electron 319.9999983 magnetization augmentation part 24.2844791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 2.5559 0.9984 0.9984 1.3406 1.1485 free energy = -0.499497067874E+03 energy without entropy= -0.499497067874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1014832E-04 (-0.7303991E-06) number of electron 319.9999983 magnetization augmentation part 24.2844320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 2.6781 1.9915 0.9962 0.9962 0.9011 1.1345 free energy = -0.499497078022E+03 energy without entropy= -0.499497078022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8764138E-05 (-0.4400857E-06) number of electron 319.9999983 magnetization augmentation part 24.2844320 magnetization free energy = -0.499497086786E+03 energy without entropy= -0.499497086786E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6438 4 -44.6438 5-100.0674 6 -96.2549 7-100.0674 8 -96.2549 9 -79.8130 10 -75.8436 11 -79.8130 12 -75.8436 13 -80.1772 14 -75.6008 15 -80.1772 16 -75.6008 17 -79.4304 18 -76.2982 19 -79.4304 20 -76.2982 21 -79.7489 22 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0.028252 -0.007071 -0.018601 3.18873 8.20129 19.00473 0.108432 -0.055335 0.028045 4.01705 1.44787 12.76107 -0.223012 -0.045203 -0.090667 6.79396 3.25099 19.00473 0.108432 -0.055335 0.028045 0.41182 6.39816 12.76107 -0.223012 -0.045203 -0.090667 0.82114 2.44565 18.81652 0.085702 0.023127 -0.009720 6.53535 7.27516 12.27890 0.055802 -0.066450 0.000208 4.42637 7.39595 18.81652 0.085702 0.023127 -0.009720 2.93012 2.32486 12.27890 0.055802 -0.066450 0.000208 3.21776 8.69944 20.49866 -0.022998 0.048194 -0.051942 4.18235 0.21210 12.01981 0.050068 -0.035009 0.081344 6.82299 3.74914 20.49866 -0.022998 0.048194 -0.051942 0.57712 5.16239 12.01981 0.050068 -0.035009 0.081344 3.13345 9.38621 18.17780 0.013833 0.000117 0.055846 3.67045 1.04541 14.23248 0.008139 0.027115 0.096399 6.73869 4.43592 18.17780 0.013833 0.000117 0.055846 0.06522 5.99570 14.23248 0.008139 0.027115 0.096399 2.02012 7.30985 18.86210 -0.190930 -0.030882 -0.035568 5.29289 2.24729 12.83508 0.124963 0.060511 0.033459 5.62535 2.35955 18.86210 -0.190930 -0.030882 -0.035568 1.68766 7.19759 12.83508 0.124963 0.060511 0.033459 1.20677 0.61399 16.60160 0.005724 -0.019284 -0.003862 5.58578 8.67290 14.16201 -0.035880 0.051034 -0.012746 4.81200 5.56428 16.60160 0.005724 -0.019284 -0.003862 1.98054 3.72260 14.16201 -0.035880 0.051034 -0.012746 1.90185 4.98972 16.60997 0.026516 0.127462 0.021184 4.95139 4.69412 13.80668 -0.012025 -0.112911 -0.037077 5.50709 0.03942 16.60997 0.026516 0.127462 0.021184 1.34616 9.64441 13.80668 -0.012025 -0.112911 -0.037077 0.65604 7.78885 15.91693 0.007195 -0.074414 -0.057047 6.80857 1.87016 14.80077 -0.025512 0.030398 -0.067996 4.26127 2.83855 15.91693 0.007195 -0.074414 -0.057047 3.20334 6.82046 14.80077 -0.025512 0.030398 -0.067996 1.18051 0.59147 20.67850 -0.027561 0.022974 0.010596 1.12852 7.85165 21.95962 -0.009614 -0.013149 0.002327 4.78575 5.54177 20.67850 -0.027561 0.022974 0.010596 4.73375 2.90136 21.95962 -0.009614 -0.013149 0.002327 1.64937 5.50613 20.66450 -0.046611 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----------------------------------------------------------------------------------- total drift: -0.001087 0.000432 0.004659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8863033908 eV energy without entropy= -504.8863033908 energy(sigma->0) = -504.88630339 d Force = 0.3702300E-02[ 0.120E-02, 0.621E-02] d Energy = 0.3686699E-02 0.156E-04 d Force =-0.6230733E+02[-0.622E+02,-0.624E+02] d Ewald =-0.6230739E+02 0.599E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4550522E-02 (-0.5014523E+00) number of electron 319.9999987 magnetization augmentation part 24.2876543 magnetization free energy = -0.499492527500E+03 energy without entropy= -0.499492527500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1048990E-01 (-0.1137925E-01) number of electron 319.9999987 magnetization augmentation part 24.2855965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 0.8288 free energy = -0.499503017399E+03 energy without entropy= -0.499503017399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5344143E-03 (-0.2212226E-03) number of electron 319.9999987 magnetization augmentation part 24.2872010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 0.9584 1.7137 free energy = -0.499502482985E+03 energy without entropy= -0.499502482985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1328665E-03 (-0.1852707E-03) number of electron 319.9999987 magnetization augmentation part 24.2878358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 2.1619 0.9413 0.9413 free energy = -0.499502350118E+03 energy without entropy= -0.499502350118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2836670E-05 (-0.3575519E-04) number of electron 319.9999987 magnetization augmentation part 24.2875537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 2.4883 0.8857 1.0213 1.0213 free energy = -0.499502352955E+03 energy without entropy= -0.499502352955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1059324E-04 (-0.3880719E-05) number of electron 319.9999987 magnetization augmentation part 24.2875513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 2.5388 1.2251 1.1643 1.0063 1.0063 free energy = -0.499502363548E+03 energy without entropy= -0.499502363548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4858048E-05 (-0.4737237E-06) number of electron 319.9999987 magnetization augmentation part 24.2875513 magnetization free energy = -0.499502368406E+03 energy without entropy= -0.499502368406E+03 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----------------------------------------------------------------------------------------------- 0.521E+00 0.707E+01 0.172E+03 0.192E-12 -.277E-12 -.312E-11 -.526E+00 -.707E+01 -.172E+03 0.295E-02 -.764E-02 0.533E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11422 9.70130 15.16693 0.011490 -0.003078 -0.016744 3.50899 4.75101 15.16693 0.011490 -0.003078 -0.016744 6.83287 9.15807 21.22374 0.033267 -0.005659 -0.026946 3.22764 4.20778 21.22374 0.033267 -0.005659 -0.026946 3.18767 8.20088 19.00511 0.064905 -0.059969 -0.013213 4.02035 1.44620 12.76533 -0.158005 -0.037012 -0.104178 6.79291 3.25059 19.00511 0.064905 -0.059969 -0.013213 0.41512 6.39649 12.76533 -0.158005 -0.037012 -0.104178 0.81933 2.44492 18.81740 0.100456 0.008442 -0.007035 6.54073 7.27058 12.27784 0.007483 -0.033470 -0.012892 4.42456 7.39521 18.81740 0.100456 0.008442 -0.007035 2.93549 2.32028 12.27784 0.007483 -0.033470 -0.012892 3.21480 8.69835 20.49785 -0.019661 0.047910 -0.013799 4.18920 0.20885 12.02796 0.049602 -0.072956 0.066194 6.82003 3.74805 20.49785 -0.019661 0.047910 -0.013799 0.58397 5.15914 12.02796 0.049602 -0.072956 0.066194 3.13443 9.38637 18.17898 0.014216 0.009291 0.047615 3.67198 1.04774 14.23520 -0.007097 0.017444 0.141241 6.73966 4.43607 18.17898 0.014216 0.009291 0.047615 0.06674 5.99803 14.23520 -0.007097 0.017444 0.141241 2.01756 7.31075 18.85893 -0.163539 -0.027691 -0.018970 5.29598 2.24651 12.83816 0.126895 0.064024 0.043071 5.62280 2.36045 18.85893 -0.163539 -0.027691 -0.018970 1.69074 7.19680 12.83816 0.126895 0.064024 0.043071 1.20847 0.61428 16.60193 -0.004226 -0.006292 -0.003246 5.58824 8.67119 14.15967 -0.022434 0.042395 0.000460 4.81370 5.56458 16.60193 -0.004226 -0.006292 -0.003246 1.98300 3.72089 14.15967 -0.022434 0.042395 0.000460 1.90318 4.98625 16.60861 0.024691 0.096249 0.015048 4.95213 4.69566 13.80517 -0.024148 -0.105724 -0.028181 5.50841 0.03595 16.60861 0.024691 0.096249 0.015048 1.34690 9.64595 13.80517 -0.024148 -0.105724 -0.028181 0.65870 7.79073 15.91842 0.025860 -0.073942 -0.065202 6.81081 1.87009 14.80425 0.002046 0.047880 -0.074279 4.26393 2.84044 15.91842 0.025860 -0.073942 -0.065202 3.20558 6.82039 14.80425 0.002046 0.047880 -0.074279 1.17855 0.59142 20.67908 -0.031714 0.022254 0.023271 1.12622 7.85052 21.95900 -0.008042 0.009523 0.008678 4.78378 5.54172 20.67908 -0.031714 0.022254 0.023271 4.73145 2.90022 21.95900 -0.008042 0.009523 0.008678 1.64646 5.50617 20.66286 -0.031587 -0.026937 0.022512 1.73570 2.94586 21.97713 0.014048 -0.032839 0.017159 5.25169 0.55588 20.66286 -0.031587 -0.026937 0.022512 5.34094 7.89615 21.97713 0.014048 -0.032839 0.017159 3.14932 5.24111 23.10593 -0.013246 0.080408 -0.035115 3.23666 3.40818 19.38175 0.023304 0.005449 0.025256 6.75456 0.29082 23.10593 -0.013246 0.080408 -0.035115 6.84189 8.35847 19.38175 0.023304 0.005449 0.025256 0.99482 1.39117 17.14646 0.005629 0.013833 0.001830 5.97100 8.09458 13.37828 0.026843 -0.045927 -0.020564 4.60006 6.34146 17.14646 0.005629 0.013833 0.001830 2.36576 3.14428 13.37828 0.026843 -0.045927 -0.020564 1.92849 0.13688 17.06079 -0.023422 0.006366 0.005138 4.95473 9.26048 13.68232 0.021591 0.008325 -0.134412 5.53373 5.08718 17.06079 -0.023422 0.006366 0.005138 1.34950 4.31018 13.68232 0.021591 0.008325 -0.134412 1.18923 4.55936 16.09583 -0.057882 -0.013172 -0.059682 5.81168 5.18331 13.93025 0.015575 0.013885 0.019754 4.79446 9.50966 16.09583 -0.057882 -0.013172 -0.059682 2.20645 0.23301 13.93025 0.015575 0.013885 0.019754 1.61770 5.92677 16.63960 0.015090 -0.059046 0.013452 5.11510 3.89361 13.23247 -0.018335 0.057666 0.054367 5.22293 0.97647 16.63960 0.015090 -0.059046 0.013452 1.50986 8.84391 13.23247 -0.018335 0.057666 0.054367 1.59978 7.83727 15.62369 -0.065894 0.026109 0.037977 6.21958 1.98400 13.94337 0.043663 0.007219 0.048993 5.20501 2.88698 15.62369 -0.065894 0.026109 0.037977 2.61434 6.93429 13.94337 0.043663 0.007219 0.048993 0.30566 7.06755 15.23498 0.011454 0.067313 0.065909 0.44895 2.31874 14.58286 -0.026304 -0.002976 -0.006287 3.91090 2.11725 15.23498 0.011454 0.067313 0.065909 4.05418 7.26903 14.58286 -0.026304 -0.002976 -0.006287 1.02515 1.18784 19.87989 -0.016458 0.022204 -0.008907 1.06041 6.93531 21.57602 0.013054 0.008565 -0.019021 4.63039 6.13814 19.87989 -0.016458 0.022204 -0.008907 4.66565 1.98501 21.57602 0.013054 0.008565 -0.019021 1.98855 0.05336 20.47056 0.029669 -0.031216 0.033582 1.96358 8.17030 21.51378 0.003254 -0.007919 0.005134 5.59378 5.00366 20.47056 0.029669 -0.031216 0.033582 5.56881 3.22000 21.51378 0.003254 -0.007919 0.005134 0.83403 4.95852 20.47422 0.028111 0.014967 0.002378 0.88762 3.23670 21.54369 -0.025061 -0.014850 -0.021929 4.43927 0.00822 20.47422 0.028111 0.014967 0.002378 4.49286 8.18699 21.54369 -0.025061 -0.014850 -0.021929 1.80961 6.08303 19.84399 0.011301 0.027895 -0.017871 1.76083 1.99399 21.70005 -0.015185 0.027773 0.022292 5.41484 1.13274 19.84399 0.011301 0.027895 -0.017871 5.36607 6.94429 21.70005 -0.015185 0.027773 0.022292 2.67406 6.09396 23.07890 0.009459 -0.034990 0.018465 2.41527 3.20990 18.87529 -0.022001 -0.004601 -0.022680 6.27929 1.14366 23.07890 0.009459 -0.034990 0.018465 6.02050 8.16019 18.87529 -0.022001 -0.004601 -0.022680 -0.84768 9.68671 23.83932 0.010389 -0.042414 -0.011554 0.41434 8.04893 18.86665 0.010896 -0.010713 0.002933 2.75756 4.73642 23.83932 0.010389 -0.042414 -0.011554 4.01957 3.09864 18.86665 0.010896 -0.010713 0.002933 ----------------------------------------------------------------------------------- total drift: -0.002507 0.000921 0.002499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.8929710157 eV energy without entropy= -504.8929710157 energy(sigma->0) = -504.89297102 d Force = 0.6655389E-02[ 0.595E-02, 0.736E-02] d Energy = 0.6667625E-02-0.122E-04 d Force =-0.4661257E+02[-0.466E+02,-0.467E+02] d Ewald =-0.4661259E+02 0.284E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006668 1 .order -0.006655 -0.007360 -0.005951 (g-gl).g = 0.404E-01 g.g = 0.363E-01 gl.gl = 0.276E-01 g(Force) = 0.363E-01 g(Stress)= 0.000E+00 ortho = 0.347E-02 gamma = 1.46130 trial = 0.17794 opt step = 0.71174 (harmonic = 0.92990) maximal distance =0.03260489 next E = -504.905534 (d E = -0.01923) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8137149E-01 (-0.4517790E+01) number of electron 319.9999994 magnetization augmentation part 24.2964139 magnetization free energy = -0.499420992057E+03 energy without entropy= -0.499420992057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9505913E-01 (-0.1026016E+00) number of electron 319.9999994 magnetization augmentation part 24.2958223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8857 0.8857 free energy = -0.499516051183E+03 energy without entropy= -0.499516051183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4967353E-02 (-0.2041444E-02) number of electron 319.9999994 magnetization augmentation part 24.2962898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 0.9635 1.6583 free energy = -0.499511083829E+03 energy without entropy= -0.499511083829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1041041E-02 (-0.1444686E-02) number of electron 319.9999994 magnetization augmentation part 24.2964090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 2.1534 0.9699 0.9699 free energy = -0.499510042788E+03 energy without entropy= -0.499510042788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3805679E-04 (-0.2814609E-03) number of electron 319.9999994 magnetization augmentation part 24.2960840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 2.4365 1.0338 1.0338 0.8591 free energy = -0.499510080845E+03 energy without entropy= -0.499510080845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7097687E-04 (-0.2948227E-04) number of electron 319.9999994 magnetization augmentation part 24.2960281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 2.5189 1.1935 1.1935 0.9758 0.9758 free energy = -0.499510151821E+03 energy without entropy= -0.499510151821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2403570E-04 (-0.3136604E-05) number of electron 319.9999994 magnetization augmentation part 24.2960489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 2.6301 1.7560 1.1973 0.8740 0.9959 0.9959 free energy = -0.499510175857E+03 energy without entropy= -0.499510175857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2717875E-04 (-0.1692080E-05) number of electron 319.9999994 magnetization augmentation part 24.2960048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.5560 1.8235 1.0565 1.0565 1.0674 0.9614 0.9614 free energy = -0.499510203036E+03 energy without entropy= -0.499510203036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1380697E-04 (-0.2299543E-06) number of electron 319.9999994 magnetization augmentation part 24.2960080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 2.5993 2.1341 1.3696 1.3696 0.9220 0.9820 0.9742 0.9742 free energy = -0.499510216843E+03 energy without entropy= -0.499510216843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1763118E-04 (-0.1315421E-06) number of electron 319.9999994 magnetization augmentation part 24.2960098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4529 2.6000 2.6000 1.7867 0.9970 0.9970 1.1242 0.8964 1.0374 1.0374 free energy = -0.499510234474E+03 energy without entropy= -0.499510234474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1395502E-04 (-0.1219765E-06) number of electron 319.9999994 magnetization augmentation part 24.2960179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 2.9299 2.6073 2.1097 1.3694 1.3694 0.9948 0.9948 0.9581 0.9665 0.9665 free energy = -0.499510248429E+03 energy without entropy= -0.499510248429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1234972E-04 (-0.1020394E-06) number of electron 319.9999994 magnetization augmentation part 24.2960018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5450 3.5787 2.3684 2.3684 1.4717 1.4717 1.0121 1.0121 0.9063 0.9063 0.9498 0.9498 free energy = -0.499510260779E+03 energy without entropy= -0.499510260779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5013666E-05 (-0.3622524E-07) number of electron 319.9999994 magnetization augmentation part 24.2960018 magnetization free energy = -0.499510265792E+03 energy without entropy= -0.499510265792E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11990 9.70084 15.16783 0.016952 -0.019372 -0.026016 3.51467 4.75054 15.16783 0.016952 -0.019372 -0.026016 6.82395 9.15899 21.22532 0.048362 -0.001242 -0.051824 3.21872 4.20870 21.22532 0.048362 -0.001242 -0.051824 3.18450 8.19967 19.00625 -0.066166 -0.073202 -0.141068 4.03024 1.44118 12.77813 0.037966 -0.012305 -0.146444 6.78974 3.24938 19.00625 -0.066166 -0.073202 -0.141068 0.42501 6.39147 12.77813 0.037966 -0.012305 -0.146444 0.81390 2.44271 18.82005 0.143745 -0.035221 0.001433 6.55684 7.25683 12.27467 -0.133770 0.059383 -0.054940 4.41913 7.39301 18.82005 0.143745 -0.035221 0.001433 2.95161 2.30654 12.27467 -0.133770 0.059383 -0.054940 3.20592 8.69508 20.49542 -0.010236 0.047464 0.102244 4.20975 0.19911 12.05241 0.049015 -0.183002 0.025447 6.81115 3.74479 20.49542 -0.010236 0.047464 0.102244 0.60451 5.14940 12.05241 0.049015 -0.183002 0.025447 3.13736 9.38683 18.18253 0.015713 0.034795 0.024824 3.67654 1.05472 14.24335 -0.053057 -0.012694 0.274452 6.74259 4.43653 18.18253 0.015713 0.034795 0.024824 0.07131 6.00502 14.24335 -0.053057 -0.012694 0.274452 2.00990 7.31344 18.84940 -0.081276 -0.018060 0.031060 5.30523 2.24415 12.84739 0.132001 0.073677 0.071379 5.61513 2.36314 18.84940 -0.081276 -0.018060 0.031060 1.70000 7.19445 12.84739 0.132001 0.073677 0.071379 1.21356 0.61518 16.60291 -0.033211 0.032745 -0.000147 5.59562 8.66606 14.15265 0.014402 0.018657 0.032226 4.81880 5.56547 16.60291 -0.033211 0.032745 -0.000147 1.99039 3.71576 14.15265 0.014402 0.018657 0.032226 1.90716 4.97584 16.60454 0.013774 -0.000974 -0.008850 4.95435 4.70027 13.80066 -0.059384 -0.083155 -0.003224 5.51239 0.02554 16.60454 0.013774 -0.000974 -0.008850 1.34912 9.65056 13.80066 -0.059384 -0.083155 -0.003224 0.66668 7.79639 15.92291 0.085289 -0.072982 -0.089782 6.81753 1.86988 14.81466 0.084949 0.099946 -0.090232 4.27192 2.84609 15.92291 0.085289 -0.072982 -0.089782 3.21229 6.82018 14.81466 0.084949 0.099946 -0.090232 1.17264 0.59128 20.68080 -0.044914 0.020612 0.061624 1.11932 7.84710 21.95715 -0.004441 0.075044 0.027931 4.77788 5.54158 20.68080 -0.044914 0.020612 0.061624 4.72455 2.89681 21.95715 -0.004441 0.075044 0.027931 1.63773 5.50630 20.65795 0.011081 0.037930 -0.051089 1.72766 2.94913 21.97852 0.028120 -0.133392 0.005786 5.24297 0.55600 20.65795 0.011081 0.037930 -0.051089 5.33289 7.89943 21.97852 0.028120 -0.133392 0.005786 3.12884 5.25262 23.10036 0.096182 -0.191104 0.024321 3.23270 3.41004 19.38146 -0.036335 -0.008778 -0.009771 6.73407 0.30233 23.10036 0.096182 -0.191104 0.024321 6.83793 8.36033 19.38146 -0.036335 -0.008778 -0.009771 0.99949 1.39574 17.14288 0.013209 -0.010390 -0.014747 5.98444 8.08413 13.38158 0.028772 -0.056622 -0.029881 4.60472 6.34604 17.14288 0.013209 -0.010390 -0.014747 2.37921 3.13384 13.38158 0.028772 -0.056622 -0.029881 1.93109 0.13882 17.06530 0.003704 -0.010788 0.022975 4.97190 9.24841 13.65422 -0.015376 0.049113 -0.175814 5.53632 5.08912 17.06530 0.003704 -0.010788 0.022975 1.36666 4.29812 13.65422 -0.015376 0.049113 -0.175814 1.19321 4.55967 16.08105 -0.032697 0.006376 -0.040930 5.81211 5.18645 13.93144 0.044049 0.028652 0.021822 4.79845 9.50996 16.08105 -0.032697 0.006376 -0.040930 2.20688 0.23615 13.93144 0.044049 0.028652 0.021822 1.62786 5.91553 16.64708 -0.009149 0.020747 0.017996 5.12151 3.89753 13.23238 -0.013138 0.013319 0.029619 5.23310 0.96524 16.64708 -0.009149 0.020747 0.017996 1.51628 8.84783 13.23238 -0.013138 0.013319 0.029619 1.61078 7.83692 15.63152 -0.133186 0.025038 0.060371 6.22653 1.98495 13.95314 0.030734 0.009428 0.030741 5.21601 2.88662 15.63152 -0.133186 0.025038 0.060371 2.62130 6.93524 13.95314 0.030734 0.009428 0.030741 0.31360 7.07161 15.24117 0.011973 0.078515 0.071518 0.45757 2.31931 14.59228 -0.105081 -0.041024 0.009796 3.91883 2.12131 15.24117 0.011973 0.078515 0.071518 4.06280 7.26961 14.59228 -0.105081 -0.041024 0.009796 1.02086 1.18646 19.88098 -0.022057 0.037096 -0.024466 1.05320 6.93546 21.56862 0.009091 -0.040305 -0.034976 4.62610 6.13675 19.88098 -0.022057 0.037096 -0.024466 4.65844 1.98516 21.56862 0.009091 -0.040305 -0.034976 1.98116 0.05171 20.47380 0.048179 -0.041745 0.020428 1.95679 8.16982 21.51384 -0.011122 -0.017860 0.004504 5.58640 5.00201 20.47380 0.048179 -0.041745 0.020428 5.56202 3.21952 21.51384 -0.011122 -0.017860 0.004504 0.82780 4.95742 20.46851 0.003116 0.010695 -0.007443 0.88006 3.23683 21.54326 -0.042198 -0.006355 -0.031558 4.43303 0.00712 20.46851 0.003116 0.010695 -0.007443 4.48529 8.18713 21.54326 -0.042198 -0.006355 -0.031558 1.80224 6.08373 19.83637 -0.006211 -0.010585 0.037621 1.75449 1.99414 21.70435 -0.019459 0.114130 0.039269 5.40747 1.13344 19.83637 -0.006211 -0.010585 0.037621 5.35973 6.94443 21.70435 -0.019459 0.114130 0.039269 2.66957 6.10755 23.06573 -0.120536 0.210612 -0.000147 2.41173 3.21199 18.87180 0.023214 0.011811 0.015968 6.27481 1.15725 23.06573 -0.120536 0.210612 -0.000147 6.01697 8.16229 18.87180 0.023214 0.011811 0.015968 -0.88997 9.70432 23.82715 0.037374 -0.026544 -0.041969 0.41017 8.05207 18.86474 0.022034 -0.008081 0.009965 2.71527 4.75403 23.82715 0.037374 -0.026544 -0.041969 4.01540 3.10177 18.86474 0.022034 -0.008081 0.009965 ----------------------------------------------------------------------------------- total drift: -0.004368 0.001154 0.003160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.9051818507 eV energy without entropy= -504.9051818507 energy(sigma->0) = -504.90518185 d Force = 0.1211752E-01[ 0.638E-02, 0.179E-01] d Energy = 0.1221084E-01-0.933E-04 d Force =-0.1392834E+03[-0.139E+03,-0.140E+03] d Ewald =-0.1392841E+03 0.679E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.266 0.392 0.246 0.905 2 0.266 0.392 0.246 0.905 3 0.265 0.395 0.249 0.909 4 0.265 0.395 0.249 0.909 5 1.055 1.910 0.814 3.779 6 1.056 1.910 0.810 3.777 7 1.055 1.910 0.814 3.779 8 1.056 1.910 0.810 3.777 9 1.268 2.906 0.016 4.190 10 1.274 2.895 0.018 4.187 11 1.268 2.906 0.016 4.190 12 1.274 2.895 0.018 4.187 13 1.262 2.889 0.012 4.162 14 1.281 2.879 0.020 4.180 15 1.262 2.889 0.012 4.162 16 1.281 2.879 0.020 4.180 17 1.278 2.895 0.020 4.194 18 1.262 2.891 0.012 4.166 19 1.278 2.895 0.020 4.194 20 1.262 2.891 0.012 4.166 21 1.270 2.906 0.017 4.192 22 1.265 2.904 0.015 4.184 23 1.270 2.906 0.017 4.192 24 1.265 2.904 0.015 4.184 25 1.236 2.987 0.013 4.236 26 1.237 2.967 0.011 4.215 27 1.236 2.987 0.013 4.236 28 1.237 2.967 0.011 4.215 29 1.243 2.963 0.014 4.220 30 1.230 2.998 0.011 4.239 31 1.243 2.963 0.014 4.220 32 1.230 2.998 0.011 4.239 33 1.243 2.943 0.012 4.198 34 1.237 2.961 0.011 4.210 35 1.243 2.943 0.012 4.198 36 1.237 2.961 0.011 4.210 37 1.236 2.979 0.011 4.226 38 1.240 2.964 0.013 4.217 39 1.236 2.979 0.011 4.226 40 1.240 2.964 0.013 4.217 41 1.236 2.978 0.011 4.225 42 1.239 2.971 0.013 4.222 43 1.236 2.978 0.011 4.225 44 1.239 2.971 0.013 4.222 45 1.239 2.970 0.014 4.223 46 1.228 3.004 0.011 4.243 47 1.239 2.970 0.014 4.223 48 1.228 3.004 0.011 4.243 49 0.155 0.006 0.000 0.162 50 0.131 0.006 0.000 0.137 51 0.155 0.006 0.000 0.162 52 0.131 0.006 0.000 0.137 53 0.152 0.006 0.000 0.159 54 0.148 0.006 0.000 0.154 55 0.152 0.006 0.000 0.159 56 0.148 0.006 0.000 0.154 57 0.154 0.006 0.000 0.160 58 0.144 0.006 0.000 0.151 59 0.154 0.006 0.000 0.160 60 0.144 0.006 0.000 0.151 61 0.152 0.006 0.000 0.159 62 0.142 0.006 0.000 0.149 63 0.152 0.006 0.000 0.159 64 0.142 0.006 0.000 0.149 65 0.152 0.006 0.000 0.158 66 0.129 0.006 0.000 0.135 67 0.152 0.006 0.000 0.158 68 0.129 0.006 0.000 0.135 69 0.129 0.006 0.000 0.135 70 0.150 0.006 0.000 0.156 71 0.129 0.006 0.000 0.135 72 0.150 0.006 0.000 0.156 73 0.140 0.006 0.000 0.146 74 0.148 0.006 0.000 0.154 75 0.140 0.006 0.000 0.146 76 0.148 0.006 0.000 0.154 77 0.146 0.006 0.000 0.153 78 0.145 0.006 0.000 0.152 79 0.146 0.006 0.000 0.153 80 0.145 0.006 0.000 0.152 81 0.145 0.006 0.000 0.152 82 0.147 0.006 0.000 0.154 83 0.145 0.006 0.000 0.152 84 0.147 0.006 0.000 0.154 85 0.137 0.006 0.000 0.143 86 0.147 0.006 0.000 0.153 87 0.137 0.006 0.000 0.143 88 0.147 0.006 0.000 0.153 89 0.156 0.006 0.000 0.162 90 0.146 0.006 0.000 0.153 91 0.156 0.006 0.000 0.162 92 0.146 0.006 0.000 0.153 93 0.155 0.006 0.000 0.162 94 0.145 0.006 0.000 0.152 95 0.155 0.006 0.000 0.162 96 0.145 0.006 0.000 0.152 -------------------------------------------------- tot 62.28 127.20 4.80 194.29 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): 304930.812 User time (sec): 304738.521 System time (sec): 192.281 Elapsed time (sec): 305696.124 Maximum memory used (kb): 530372. Average memory used (kb): N/A Minor page faults: 5919915 Major page faults: 0 Voluntary context switches: 22555