vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:10:20 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 Si 05Jan2001 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 N 08Apr2002 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 H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.640 0.482- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.547 0.583 0.486- 56 1.09 55 1.09 57 1.10 12 1.85 6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.473 0.365- 45 1.48 44 1.50 27 1.73 25 1.73 11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.87 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.285 0.522 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.66 22 0.622 0.501 0.458- 14 1.64 12 1.64 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.407- 10 1.73 9 1.75 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.472 0.554 0.368- 51 1.02 50 1.02 10 1.73 28 0.588 0.371 0.448- 14 1.73 15 1.76 16 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.294- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.177 0.584 0.113- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.50 45 0.455 0.456 0.269- 10 1.48 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.568 0.326- 27 1.02 51 0.477 0.576 0.428- 27 1.02 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.613 0.626 0.302- 21 0.98 55 0.546 0.572 0.557- 5 1.09 56 0.527 0.544 0.454- 5 1.09 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.50 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.278- 30 1.02 72 0.613 0.221 0.364- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. 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: Original cell was already a primitive cell. 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 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.218155810 0.526321730 0.331029330 0.270149680 0.396162880 0.282186330 0.139946900 0.455092300 0.232300160 0.642256490 0.639612970 0.481566390 0.547458130 0.582773450 0.485861700 0.592087980 0.776609990 0.481530030 0.272109830 0.489357210 0.289260050 0.171479040 0.534817250 0.250027780 0.363579630 0.538515890 0.365207600 0.451797460 0.473232290 0.364744800 0.377839290 0.421449710 0.489959540 0.603231230 0.575945780 0.434285580 0.639681210 0.726150320 0.436794060 0.632807640 0.422995610 0.430168690 0.568074730 0.321455810 0.359743300 0.562735540 0.367552980 0.554455090 0.284698870 0.522405960 0.191414690 0.312085750 0.509681710 0.360146990 0.195982780 0.560702370 0.155778480 0.136135000 0.595887020 0.276993000 0.599916720 0.584046260 0.324413050 0.622269450 0.500919090 0.457973970 0.635318280 0.715368540 0.326295780 0.687252950 0.767545250 0.452446190 0.398085020 0.475495810 0.407081570 0.348778020 0.459199050 0.575169350 0.471740470 0.554276680 0.367766900 0.587529080 0.370885250 0.448316460 0.598106200 0.386300320 0.641457020 0.602952500 0.258863990 0.322289270 0.206570290 0.497694540 0.389509030 0.226025210 0.577139350 0.355204730 0.259179650 0.542529740 0.160662480 0.264993520 0.373162940 0.348013920 0.301866520 0.377109940 0.255435320 0.243374040 0.379042050 0.237503460 0.113428970 0.461276520 0.182241480 0.124407080 0.437340070 0.294485450 0.162354260 0.415283960 0.208681380 0.177478430 0.583736280 0.112535630 0.107750030 0.583560290 0.303049830 0.379940890 0.558501580 0.275422890 0.362456130 0.597327690 0.426294590 0.476783270 0.422159260 0.418381330 0.454888510 0.456334320 0.268767880 0.346474310 0.372269930 0.449420550 0.417405830 0.387182050 0.528899160 0.317197530 0.475699150 0.564142470 0.364793060 0.489595010 0.619072650 0.496984050 0.568436720 0.326374480 0.477432300 0.576267620 0.427860690 0.637881560 0.641019670 0.554597260 0.676222470 0.620815940 0.469191240 0.612505950 0.626245870 0.302335250 0.546207810 0.572204150 0.557327690 0.527254580 0.543970440 0.454390840 0.531544750 0.631360900 0.472518880 0.591324540 0.827037190 0.452113400 0.594132090 0.782140290 0.554471360 0.560010010 0.752479740 0.466324730 0.643378080 0.752773610 0.288367940 0.687626960 0.802575410 0.497068710 0.644376850 0.418033510 0.333386760 0.672030150 0.402747900 0.484936280 0.526218040 0.289699810 0.392624970 0.559790720 0.364515150 0.280266470 0.525684440 0.416977410 0.561309360 0.545635240 0.298096820 0.566548380 0.604620430 0.434913340 0.656722150 0.625123780 0.357187170 0.654887340 0.627580690 0.270041130 0.278186020 0.612503150 0.221195040 0.363610580 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21815581 0.52632173 0.33102933 0.27014968 0.39616288 0.28218633 0.13994690 0.45509230 0.23230016 0.64225649 0.63961297 0.48156639 0.54745813 0.58277345 0.48586170 0.59208798 0.77660999 0.48153003 0.27210983 0.48935721 0.28926005 0.17147904 0.53481725 0.25002778 0.36357963 0.53851589 0.36520760 0.45179746 0.47323229 0.36474480 0.37783929 0.42144971 0.48995954 0.60323123 0.57594578 0.43428558 0.63968121 0.72615032 0.43679406 0.63280764 0.42299561 0.43016869 0.56807473 0.32145581 0.35974330 0.56273554 0.36755298 0.55445509 0.28469887 0.52240596 0.19141469 0.31208575 0.50968171 0.36014699 0.19598278 0.56070237 0.15577848 0.13613500 0.59588702 0.27699300 0.59991672 0.58404626 0.32441305 0.62226945 0.50091909 0.45797397 0.63531828 0.71536854 0.32629578 0.68725295 0.76754525 0.45244619 0.39808502 0.47549581 0.40708157 0.34877802 0.45919905 0.57516935 0.47174047 0.55427668 0.36776690 0.58752908 0.37088525 0.44831646 0.59810620 0.38630032 0.64145702 0.60295250 0.25886399 0.32228927 0.20657029 0.49769454 0.38950903 0.22602521 0.57713935 0.35520473 0.25917965 0.54252974 0.16066248 0.26499352 0.37316294 0.34801392 0.30186652 0.37710994 0.25543532 0.24337404 0.37904205 0.23750346 0.11342897 0.46127652 0.18224148 0.12440708 0.43734007 0.29448545 0.16235426 0.41528396 0.20868138 0.17747843 0.58373628 0.11253563 0.10775003 0.58356029 0.30304983 0.37994089 0.55850158 0.27542289 0.36245613 0.59732769 0.42629459 0.47678327 0.42215926 0.41838133 0.45488851 0.45633432 0.26876788 0.34647431 0.37226993 0.44942055 0.41740583 0.38718205 0.52889916 0.31719753 0.47569915 0.56414247 0.36479306 0.48959501 0.61907265 0.49698405 0.56843672 0.32637448 0.47743230 0.57626762 0.42786069 0.63788156 0.64101967 0.55459726 0.67622247 0.62081594 0.46919124 0.61250595 0.62624587 0.30233525 0.54620781 0.57220415 0.55732769 0.52725458 0.54397044 0.45439084 0.53154475 0.63136090 0.47251888 0.59132454 0.82703719 0.45211340 0.59413209 0.78214029 0.55447136 0.56001001 0.75247974 0.46632473 0.64337808 0.75277361 0.28836794 0.68762696 0.80257541 0.49706871 0.64437685 0.41803351 0.33338676 0.67203015 0.40274790 0.48493628 0.52621804 0.28969981 0.39262497 0.55979072 0.36451515 0.28026647 0.52568444 0.41697741 0.56130936 0.54563524 0.29809682 0.56654838 0.60462043 0.43491334 0.65672215 0.62512378 0.35718717 0.65488734 0.62758069 0.27004113 0.27818602 0.61250315 0.22119504 0.36361058 position of ions in cartesian coordinates (Angst): 6.54467430 10.52643460 4.96543995 8.10449040 7.92325760 4.23279495 4.19840700 9.10184600 3.48450240 19.26769470 12.79225940 7.22349585 16.42374390 11.65546900 7.28792550 17.76263940 15.53219980 7.22295045 8.16329490 9.78714420 4.33890075 5.14437120 10.69634500 3.75041670 10.90738890 10.77031780 5.47811400 13.55392380 9.46464580 5.47117200 11.33517870 8.42899420 7.34939310 18.09693690 11.51891560 6.51428370 19.19043630 14.52300640 6.55191090 18.98422920 8.45991220 6.45253035 17.04224190 6.42911620 5.39614950 16.88206620 7.35105960 8.31682635 8.54096610 10.44811920 2.87122035 9.36257250 10.19363420 5.40220485 5.87948340 11.21404740 2.33667720 4.08405000 11.91774040 4.15489500 17.99750160 11.68092520 4.86619575 18.66808350 10.01838180 6.86960955 19.05954840 14.30737080 4.89443670 20.61758850 15.35090500 6.78669285 11.94255060 9.50991620 6.10622355 10.46334060 9.18398100 8.62754025 14.15221410 11.08553360 5.51650350 17.62587240 7.41770500 6.72474690 17.94318600 7.72600640 9.62185530 18.08857500 5.17727980 4.83433905 6.19710870 9.95389080 5.84263545 6.78075630 11.54278700 5.32807095 7.77538950 10.85059480 2.40993720 7.94980560 7.46325880 5.22020880 9.05599560 7.54219880 3.83152980 7.30122120 7.58084100 3.56255190 3.40286910 9.22553040 2.73362220 3.73221240 8.74680140 4.41728175 4.87062780 8.30567920 3.13022070 5.32435290 11.67472560 1.68803445 3.23250090 11.67120580 4.54574745 11.39822670 11.17003160 4.13134335 10.87368390 11.94655380 6.39441885 14.30349810 8.44318520 6.27571995 13.64665530 9.12668640 4.03151820 10.39422930 7.44539860 6.74130825 12.52217490 7.74364100 7.93348740 9.51592590 9.51398300 8.46213705 10.94379180 9.79190020 9.28608975 14.90952150 11.36873440 4.89561720 14.32296900 11.52535240 6.41791035 19.13644680 12.82039340 8.31895890 20.28667410 12.41631880 7.03786860 18.37517850 12.52491740 4.53502875 16.38623430 11.44408300 8.35991535 15.81763740 10.87940880 6.81586260 15.94634250 12.62721800 7.08778320 17.73973620 16.54074380 6.78170100 17.82396270 15.64280580 8.31707040 16.80030030 15.04959480 6.99487095 19.30134240 15.05547220 4.32551910 20.62880880 16.05150820 7.45603065 19.33130550 8.36067020 5.00080140 20.16090450 8.05495800 7.27404420 15.78654120 5.79399620 5.88937455 16.79372160 7.29030300 4.20399705 15.77053320 8.33954820 8.41964040 16.36905720 5.96193640 8.49822570 18.13861290 8.69826680 9.85083225 18.75371340 7.14374340 9.82331010 18.82742070 5.40082260 4.17279030 18.37509450 4.42390080 5.45415870 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2389 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1452347E+04 (-0.4424314E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -20613.16436278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49469850 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03475403 eigenvalues EBANDS = -1103.89725325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.34681683 eV energy without entropy = 1452.38157086 energy(sigma->0) = 1452.35840150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223265E+04 (-0.1147496E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -20613.16436278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49469850 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05521642 eigenvalues EBANDS = -2327.25232825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.08171227 eV energy without entropy = 229.02649586 energy(sigma->0) = 229.06330680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5901785E+03 (-0.5867723E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -20613.16436278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49469850 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03539531 eigenvalues EBANDS = -2917.41104110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.09682168 eV energy without entropy = -361.13221700 energy(sigma->0) = -361.10862012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7180453E+02 (-0.7153824E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -20613.16436278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49469850 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03906320 eigenvalues EBANDS = -2989.21923953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.90135222 eV energy without entropy = -432.94041542 energy(sigma->0) = -432.91437329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1621668E+01 (-0.1618974E+01) number of electron 183.9999955 magnetization augmentation part 8.2827195 magnetization Broyden mixing: rms(total) = 0.42665E+01 rms(broyden)= 0.42640E+01 rms(prec ) = 0.44260E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -20613.16436278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49469850 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03943888 eigenvalues EBANDS = -2990.84128285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52301986 eV energy without entropy = -434.56245874 energy(sigma->0) = -434.53616615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4582463E+02 (-0.1472710E+02) number of electron 183.9999958 magnetization augmentation part 6.3906810 magnetization Broyden mixing: rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01 rms(prec ) = 0.21212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 1.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21041.26528868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.71330851 PAW double counting = 10142.89038378 -9997.40282352 entropy T*S EENTRO = 0.04943267 eigenvalues EBANDS = -2537.02364396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.69838941 eV energy without entropy = -388.74782208 energy(sigma->0) = -388.71486697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3467575E+01 (-0.1322247E+01) number of electron 183.9999959 magnetization augmentation part 6.1020473 magnetization Broyden mixing: rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21184.82315164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.89280745 PAW double counting = 15073.63572145 -14928.88098816 entropy T*S EENTRO = 0.03995271 eigenvalues EBANDS = -2397.43539825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.23081464 eV energy without entropy = -385.27076735 energy(sigma->0) = -385.24413221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1427708E+01 (-0.2765302E+00) number of electron 183.9999959 magnetization augmentation part 6.1976126 magnetization Broyden mixing: rms(total) = 0.43841E+00 rms(broyden)= 0.43832E+00 rms(prec ) = 0.45761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 2.2391 1.0696 1.0696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21259.12117048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.86778960 PAW double counting = 17319.34378191 -17174.80542254 entropy T*S EENTRO = 0.03986950 eigenvalues EBANDS = -2325.46819643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.80310665 eV energy without entropy = -383.84297615 energy(sigma->0) = -383.81639648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5314850E+00 (-0.1485625E+00) number of electron 183.9999958 magnetization augmentation part 6.1704438 magnetization Broyden mixing: rms(total) = 0.13339E+00 rms(broyden)= 0.13324E+00 rms(prec ) = 0.15216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 2.2863 1.1178 0.9370 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21339.61530716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90198187 PAW double counting = 18976.58955600 -18832.35318529 entropy T*S EENTRO = 0.02406234 eigenvalues EBANDS = -2248.15897122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27162166 eV energy without entropy = -383.29568400 energy(sigma->0) = -383.27964244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9981200E-01 (-0.1751575E-01) number of electron 183.9999958 magnetization augmentation part 6.1606723 magnetization Broyden mixing: rms(total) = 0.10347E+00 rms(broyden)= 0.10342E+00 rms(prec ) = 0.12178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 2.2503 1.2423 0.9187 1.0259 1.0259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21359.20100133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44599886 PAW double counting = 19079.16945673 -18934.91110877 entropy T*S EENTRO = 0.05144195 eigenvalues EBANDS = -2229.06683889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17180966 eV energy without entropy = -383.22325161 energy(sigma->0) = -383.18895698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2757567E-02 (-0.5078926E-01) number of electron 183.9999959 magnetization augmentation part 6.1612385 magnetization Broyden mixing: rms(total) = 0.93077E-01 rms(broyden)= 0.92870E-01 rms(prec ) = 0.10704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 2.2630 1.3998 1.0001 1.0001 0.7466 0.7466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21374.22062023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68888640 PAW double counting = 19077.30369048 -18932.99251971 entropy T*S EENTRO = 0.03763605 eigenvalues EBANDS = -2214.32636688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16905209 eV energy without entropy = -383.20668814 energy(sigma->0) = -383.18159744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2940316E-01 (-0.1342630E-01) number of electron 183.9999959 magnetization augmentation part 6.1570888 magnetization Broyden mixing: rms(total) = 0.88938E-01 rms(broyden)= 0.88733E-01 rms(prec ) = 0.10301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0341 2.2790 1.3250 0.9135 0.9135 0.6988 0.6988 0.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21383.60303592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89947617 PAW double counting = 19097.46586031 -18953.13929968 entropy T*S EENTRO = 0.05112619 eigenvalues EBANDS = -2205.15401779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13964894 eV energy without entropy = -383.19077512 energy(sigma->0) = -383.15669100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1170648E-01 (-0.6779567E-02) number of electron 183.9999959 magnetization augmentation part 6.1563991 magnetization Broyden mixing: rms(total) = 0.72730E-01 rms(broyden)= 0.72619E-01 rms(prec ) = 0.86318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 2.2044 1.5250 1.0233 1.0233 0.7198 0.7198 0.5918 0.3979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21385.06409574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92567397 PAW double counting = 19099.12079880 -18954.79241225 entropy T*S EENTRO = 0.05480086 eigenvalues EBANDS = -2203.71294990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12794245 eV energy without entropy = -383.18274331 energy(sigma->0) = -383.14620941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.6566868E-02 (-0.5317850E-02) number of electron 183.9999958 magnetization augmentation part 6.1544952 magnetization Broyden mixing: rms(total) = 0.59681E-01 rms(broyden)= 0.59417E-01 rms(prec ) = 0.73371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0792 2.2167 2.2167 1.1058 1.1058 0.8199 0.7100 0.7100 0.4720 0.3561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21391.50556336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01114344 PAW double counting = 19073.61015576 -18929.25915901 entropy T*S EENTRO = 0.04868280 eigenvalues EBANDS = -2197.36687701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12137558 eV energy without entropy = -383.17005838 energy(sigma->0) = -383.13760318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1001891E-01 (-0.1957432E-02) number of electron 183.9999958 magnetization augmentation part 6.1533815 magnetization Broyden mixing: rms(total) = 0.65726E-01 rms(broyden)= 0.65625E-01 rms(prec ) = 0.76191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 2.5620 2.5620 1.0944 1.0944 0.8469 0.8469 0.6449 0.6449 0.3394 0.3394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21409.28210785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27736359 PAW double counting = 19052.63827995 -18908.24000449 entropy T*S EENTRO = 0.05230788 eigenvalues EBANDS = -2179.89743755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11135667 eV energy without entropy = -383.16366455 energy(sigma->0) = -383.12879263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7735073E-02 (-0.4400554E-02) number of electron 183.9999958 magnetization augmentation part 6.1529320 magnetization Broyden mixing: rms(total) = 0.20535E-01 rms(broyden)= 0.20267E-01 rms(prec ) = 0.28663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 2.6832 2.6832 1.0811 1.0811 0.6292 0.6292 0.9131 0.7191 0.7191 0.3596 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21420.82869001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45658028 PAW double counting = 19047.13521882 -18902.71675771 entropy T*S EENTRO = 0.04999983 eigenvalues EBANDS = -2168.54021462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10362160 eV energy without entropy = -383.15362143 energy(sigma->0) = -383.12028821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4459546E-02 (-0.6589165E-03) number of electron 183.9999958 magnetization augmentation part 6.1511758 magnetization Broyden mixing: rms(total) = 0.14879E-01 rms(broyden)= 0.14854E-01 rms(prec ) = 0.21954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 3.3189 2.5352 1.1336 1.1336 1.0313 1.0313 0.6312 0.6312 0.7591 0.6825 0.3627 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21427.84700561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54188229 PAW double counting = 19038.36908268 -18893.94442922 entropy T*S EENTRO = 0.04992965 eigenvalues EBANDS = -2161.61778274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10808115 eV energy without entropy = -383.15801079 energy(sigma->0) = -383.12472436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8793380E-02 (-0.2671886E-03) number of electron 183.9999958 magnetization augmentation part 6.1500839 magnetization Broyden mixing: rms(total) = 0.12584E-01 rms(broyden)= 0.12581E-01 rms(prec ) = 0.17005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 3.9688 2.4009 2.1178 1.1913 1.0277 0.9643 0.9643 0.6315 0.6315 0.7158 0.7158 0.3599 0.3599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21438.27845322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63888080 PAW double counting = 19020.83511562 -18876.40125935 entropy T*S EENTRO = 0.04993502 eigenvalues EBANDS = -2151.30133519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11687453 eV energy without entropy = -383.16680955 energy(sigma->0) = -383.13351954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1283741E-01 (-0.3886415E-03) number of electron 183.9999958 magnetization augmentation part 6.1488906 magnetization Broyden mixing: rms(total) = 0.10197E-01 rms(broyden)= 0.10194E-01 rms(prec ) = 0.12527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 4.8091 2.4707 2.2875 1.2502 1.0918 1.0918 0.6290 0.6290 0.9912 0.9912 0.6948 0.6948 0.3607 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21447.71992898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70459833 PAW double counting = 19013.57007643 -18869.13714789 entropy T*S EENTRO = 0.05013632 eigenvalues EBANDS = -2141.93768794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12971194 eV energy without entropy = -383.17984825 energy(sigma->0) = -383.14642404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8126081E-02 (-0.2426145E-03) number of electron 183.9999958 magnetization augmentation part 6.1502235 magnetization Broyden mixing: rms(total) = 0.77664E-02 rms(broyden)= 0.77279E-02 rms(prec ) = 0.89371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 4.9780 2.4141 2.4141 1.2984 1.2984 0.6297 0.6297 1.0424 1.0424 0.7431 0.7431 0.8431 0.6929 0.3606 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21451.59617867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70737103 PAW double counting = 19007.87351576 -18863.43650131 entropy T*S EENTRO = 0.05083557 eigenvalues EBANDS = -2138.07712221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13783802 eV energy without entropy = -383.18867359 energy(sigma->0) = -383.15478321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5040295E-02 (-0.4648132E-04) number of electron 183.9999958 magnetization augmentation part 6.1501174 magnetization Broyden mixing: rms(total) = 0.93451E-02 rms(broyden)= 0.93355E-02 rms(prec ) = 0.10645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 5.7624 2.5232 2.5232 1.4238 1.4238 1.1773 0.9837 0.9837 0.6289 0.6289 0.8922 0.8922 0.7089 0.7089 0.3606 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21452.75713540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70885298 PAW double counting = 19013.63498574 -18869.19839457 entropy T*S EENTRO = 0.05101020 eigenvalues EBANDS = -2136.92243907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14287831 eV energy without entropy = -383.19388851 energy(sigma->0) = -383.15988171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4758248E-02 (-0.3178891E-04) number of electron 183.9999958 magnetization augmentation part 6.1499684 magnetization Broyden mixing: rms(total) = 0.56361E-02 rms(broyden)= 0.56322E-02 rms(prec ) = 0.64902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 6.5342 2.7786 2.3512 1.7240 1.7240 0.6293 0.6293 0.9531 0.9531 1.0369 1.0369 0.9256 0.9256 0.7157 0.7157 0.3606 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21454.06444199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70679118 PAW double counting = 19017.68951708 -18873.25190945 entropy T*S EENTRO = 0.05072304 eigenvalues EBANDS = -2135.61855822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14763656 eV energy without entropy = -383.19835961 energy(sigma->0) = -383.16454424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3804052E-02 (-0.3828974E-04) number of electron 183.9999958 magnetization augmentation part 6.1494716 magnetization Broyden mixing: rms(total) = 0.34380E-02 rms(broyden)= 0.34012E-02 rms(prec ) = 0.39200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 7.0810 3.2631 2.2952 1.7176 1.5501 1.3365 1.0985 1.0985 0.6293 0.6293 1.0414 1.0414 0.8502 0.8502 0.7000 0.7000 0.3606 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21454.72445508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70277333 PAW double counting = 19019.52646724 -18875.08884677 entropy T*S EENTRO = 0.05032546 eigenvalues EBANDS = -2134.95794660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15144061 eV energy without entropy = -383.20176608 energy(sigma->0) = -383.16821577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2470555E-02 (-0.1865899E-04) number of electron 183.9999958 magnetization augmentation part 6.1495039 magnetization Broyden mixing: rms(total) = 0.19517E-02 rms(broyden)= 0.19483E-02 rms(prec ) = 0.22555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 7.2409 3.5546 2.2466 2.2466 1.4043 1.4043 1.0585 1.0585 0.6293 0.6293 1.0526 1.0526 0.8165 0.8165 0.8492 0.7141 0.7141 0.3606 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.01864147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69703206 PAW double counting = 19020.80419836 -18876.36677908 entropy T*S EENTRO = 0.05041280 eigenvalues EBANDS = -2134.66037563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15391117 eV energy without entropy = -383.20432397 energy(sigma->0) = -383.17071543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1169828E-02 (-0.5686021E-05) number of electron 183.9999958 magnetization augmentation part 6.1495017 magnetization Broyden mixing: rms(total) = 0.12778E-02 rms(broyden)= 0.12758E-02 rms(prec ) = 0.14994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 7.5762 3.9209 2.2615 2.2615 1.8886 1.4327 1.0487 1.0487 0.6293 0.6293 1.1595 1.0177 1.0177 0.8449 0.8449 0.8431 0.7162 0.7162 0.3606 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.11573204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69458313 PAW double counting = 19021.41325302 -18876.97576294 entropy T*S EENTRO = 0.05039161 eigenvalues EBANDS = -2134.56205558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15508100 eV energy without entropy = -383.20547261 energy(sigma->0) = -383.17187820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1172493E-02 (-0.5834704E-05) number of electron 183.9999958 magnetization augmentation part 6.1495273 magnetization Broyden mixing: rms(total) = 0.10586E-02 rms(broyden)= 0.10546E-02 rms(prec ) = 0.12210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5680 7.8797 4.5004 2.5134 2.5134 1.6761 1.6761 0.6293 0.6293 1.0282 1.0282 1.0505 1.0372 1.0372 0.9808 0.9808 0.8141 0.8141 0.7090 0.7090 0.3606 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.22157233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69260457 PAW double counting = 19020.66683721 -18876.22946273 entropy T*S EENTRO = 0.05043783 eigenvalues EBANDS = -2134.45533984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15625349 eV energy without entropy = -383.20669132 energy(sigma->0) = -383.17306610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5129200E-03 (-0.2144807E-05) number of electron 183.9999958 magnetization augmentation part 6.1495209 magnetization Broyden mixing: rms(total) = 0.64982E-03 rms(broyden)= 0.64779E-03 rms(prec ) = 0.73344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5962 8.2092 4.6837 2.6224 2.6224 1.7233 1.7233 0.6293 0.6293 1.0103 1.0103 1.2091 1.2091 1.0710 1.0710 1.0742 0.8265 0.8265 0.8254 0.7095 0.7095 0.3606 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.28000569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69229696 PAW double counting = 19020.66380129 -18876.22645839 entropy T*S EENTRO = 0.05048002 eigenvalues EBANDS = -2134.39712240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15676641 eV energy without entropy = -383.20724643 energy(sigma->0) = -383.17359308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2160954E-03 (-0.7137748E-06) number of electron 183.9999958 magnetization augmentation part 6.1495331 magnetization Broyden mixing: rms(total) = 0.64529E-03 rms(broyden)= 0.64465E-03 rms(prec ) = 0.72198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6359 8.3455 5.4245 2.7469 2.4942 1.9293 1.9293 1.4665 1.0149 1.0149 0.6293 0.6293 1.1843 1.1843 1.0304 1.0304 0.8908 0.8908 0.8235 0.8235 0.7106 0.7106 0.3606 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.31147409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69212260 PAW double counting = 19020.42627177 -18875.98885166 entropy T*S EENTRO = 0.05048537 eigenvalues EBANDS = -2134.36577829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15698250 eV energy without entropy = -383.20746787 energy(sigma->0) = -383.17381096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1286301E-03 (-0.5127300E-06) number of electron 183.9999958 magnetization augmentation part 6.1495018 magnetization Broyden mixing: rms(total) = 0.26833E-03 rms(broyden)= 0.26433E-03 rms(prec ) = 0.31168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6387 8.5036 5.5315 2.9718 2.4989 1.9991 1.9991 1.4443 0.6293 0.6293 1.0087 1.0087 1.1816 1.1816 0.3606 0.3606 1.0225 1.0225 1.0233 1.0233 0.8391 0.8391 0.7111 0.7111 0.8272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.32109009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69216464 PAW double counting = 19020.62247428 -18876.18512935 entropy T*S EENTRO = 0.05044260 eigenvalues EBANDS = -2134.35621502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15711113 eV energy without entropy = -383.20755374 energy(sigma->0) = -383.17392534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6373752E-04 (-0.2631414E-06) number of electron 183.9999958 magnetization augmentation part 6.1495021 magnetization Broyden mixing: rms(total) = 0.13399E-03 rms(broyden)= 0.13355E-03 rms(prec ) = 0.16057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6577 8.5831 5.7437 3.0211 2.5097 2.2600 2.2600 1.4824 1.4824 0.6293 0.6293 1.0185 1.0185 0.3606 0.3606 1.1637 1.1637 1.0151 1.0151 0.8297 0.8297 0.9260 0.9260 0.7105 0.7105 0.7936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.33738484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69227082 PAW double counting = 19020.46001791 -18876.02265623 entropy T*S EENTRO = 0.05045298 eigenvalues EBANDS = -2134.34011731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15717487 eV energy without entropy = -383.20762786 energy(sigma->0) = -383.17399253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3555595E-04 (-0.1455489E-06) number of electron 183.9999958 magnetization augmentation part 6.1495060 magnetization Broyden mixing: rms(total) = 0.18477E-03 rms(broyden)= 0.18448E-03 rms(prec ) = 0.21402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6698 8.6155 6.0060 3.3584 2.4561 2.3010 2.3010 1.4347 1.4347 1.2080 1.2080 1.0209 1.0209 0.6293 0.6293 1.1288 1.1288 1.0158 1.0158 0.3606 0.3606 0.8405 0.8405 0.7110 0.7110 0.8392 0.8392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.34328136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69222963 PAW double counting = 19020.46669650 -18876.02932836 entropy T*S EENTRO = 0.05046012 eigenvalues EBANDS = -2134.33422876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15721043 eV energy without entropy = -383.20767055 energy(sigma->0) = -383.17403047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2385027E-04 (-0.9414263E-07) number of electron 183.9999958 magnetization augmentation part 6.1495051 magnetization Broyden mixing: rms(total) = 0.98309E-04 rms(broyden)= 0.98185E-04 rms(prec ) = 0.11255E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7318 8.7654 6.4293 4.0390 2.6536 2.4629 2.1107 2.1107 1.3934 1.3934 1.3907 0.6293 0.6293 1.0165 1.0165 1.1178 1.1178 1.0400 1.0400 0.3606 0.3606 0.8363 0.8363 0.9038 0.9038 0.7107 0.7107 0.7791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.34685377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69223526 PAW double counting = 19020.40681023 -18875.96943713 entropy T*S EENTRO = 0.05045335 eigenvalues EBANDS = -2134.33068401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15723428 eV energy without entropy = -383.20768763 energy(sigma->0) = -383.17405206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1516381E-04 (-0.7246491E-07) number of electron 183.9999958 magnetization augmentation part 6.1495062 magnetization Broyden mixing: rms(total) = 0.52940E-04 rms(broyden)= 0.52509E-04 rms(prec ) = 0.59812E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7302 8.8251 6.7920 4.4185 2.6864 2.4456 2.0656 2.0656 1.2537 1.2537 0.6293 0.6293 1.0147 1.0147 1.2612 1.2612 1.2954 0.3606 0.3606 1.0372 1.0372 0.8346 0.8346 0.9723 0.9723 0.7108 0.7108 0.8505 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.34940164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69215845 PAW double counting = 19020.37453962 -18875.93716358 entropy T*S EENTRO = 0.05044982 eigenvalues EBANDS = -2134.32807392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15724944 eV energy without entropy = -383.20769926 energy(sigma->0) = -383.17406605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3705238E-05 (-0.2343099E-07) number of electron 183.9999958 magnetization augmentation part 6.1495062 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.09853620 -Hartree energ DENC = -21455.35138876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69218321 PAW double counting = 19020.39547014 -18875.95809397 entropy T*S EENTRO = 0.05045246 eigenvalues EBANDS = -2134.32611803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15725315 eV energy without entropy = -383.20770561 energy(sigma->0) = -383.17407063 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5678 2 -57.4042 3 -57.9539 4 -57.6464 5 -57.5268 6 -58.0371 7 -93.0467 8 -93.5070 9 -93.0244 10 -92.7673 11 -92.7384 12 -93.1892 13 -93.5957 14 -93.1347 15 -92.7980 16 -92.7699 17 -79.3474 18 -79.6855 19 -80.4180 20 -80.2348 21 -79.6026 22 -79.8465 23 -80.5226 24 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-64.43819 -0.62524 -0.19098 -2.06697 augment 10.87480 10.17663 10.07107 -0.32452 1.44200 -0.00354 Kinetic 2748.12864 2743.50679 2725.79091 -5.42806 21.29561 5.67848 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.1972489 -10.2546039 -9.6258387 0.8333509 0.5211073 1.3561881 in kB -1.2812521 -1.8255215 -1.7135889 0.1483529 0.0927674 0.2414282 external PRESSURE = -1.6067875 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.568E-12 0.199E-12 -.568E-13 -.371E+02 0.578E+02 0.317E+02 0.974E-04 -.117E-02 0.107E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54467 10.52643 4.96544 0.007872 -0.002662 -0.002917 8.10449 7.92326 4.23279 -0.000059 -0.003637 0.005654 4.19841 9.10185 3.48450 -0.000099 -0.000789 -0.001851 19.26769 12.79226 7.22350 0.152066 0.064421 0.008789 16.42374 11.65547 7.28793 0.020120 -0.030357 0.144580 17.76264 15.53220 7.22295 -0.000194 -0.004763 0.000539 8.16329 9.78714 4.33890 0.000921 -0.004117 -0.009334 5.14437 10.69635 3.75042 -0.001168 -0.002329 -0.000242 10.90739 10.77032 5.47811 -0.036930 0.034386 -0.013605 13.55392 9.46465 5.47117 0.055539 0.073952 -0.046082 11.33518 8.42899 7.34939 -0.012365 -0.067082 -0.005956 18.09694 11.51892 6.51428 0.184124 0.049401 0.023843 19.19044 14.52301 6.55191 0.003733 0.031196 -0.020411 18.98423 8.45991 6.45253 0.038409 -0.017149 -0.003569 17.04224 6.42912 5.39615 -0.056035 0.076578 -0.001386 16.88207 7.35106 8.31683 0.087100 -0.007561 0.135392 8.54097 10.44812 2.87122 -0.003290 -0.011411 -0.010993 9.36257 10.19363 5.40220 -0.029155 0.005739 -0.001617 5.87948 11.21405 2.33668 -0.001656 0.008461 0.001159 4.08405 11.91774 4.15489 -0.003858 0.005399 0.006911 17.99750 11.68093 4.86620 -0.038843 0.034434 0.095869 18.66808 10.01838 6.86961 0.047882 -0.017577 -0.005461 19.05955 14.30737 4.89444 0.004271 -0.001150 0.002348 20.61759 15.35090 6.78669 0.013477 0.015225 -0.006908 11.94255 9.50992 6.10622 -0.114414 -0.052026 0.005113 10.46334 9.18398 8.62754 -0.013824 -0.000553 0.023508 14.15221 11.08553 5.51650 -0.209816 0.094839 -0.129227 17.62587 7.41771 6.72475 -0.017080 -0.026729 -0.057057 17.94319 7.72601 9.62186 0.015390 0.004526 -0.012419 18.08858 5.17728 4.83434 -0.006136 -0.015997 -0.010279 6.19711 9.95389 5.84264 -0.002548 0.001734 -0.000903 6.78076 11.54279 5.32807 0.001354 0.003719 -0.001957 7.77539 10.85059 2.40994 -0.000087 0.000250 -0.004300 7.94981 7.46326 5.22021 -0.002350 -0.005360 0.004967 9.05600 7.54220 3.83153 0.000035 -0.000204 0.001180 7.30122 7.58084 3.56255 0.000370 0.004115 0.000689 3.40287 9.22553 2.73362 0.000979 0.001504 0.000625 3.73221 8.74680 4.41728 0.000757 0.004837 -0.002053 4.87063 8.30568 3.13022 -0.002384 -0.001450 0.001066 5.32435 11.67473 1.68803 -0.005971 0.004386 -0.002694 3.23250 11.67121 4.54575 -0.006373 -0.009671 0.006065 11.39823 11.17003 4.13134 -0.007063 -0.005586 -0.014401 10.87368 11.94655 6.39442 0.007287 0.003662 0.009058 14.30350 8.44319 6.27572 -0.012925 0.066023 -0.049112 13.64666 9.12669 4.03152 -0.057792 -0.181035 -0.187962 10.39423 7.44540 6.74131 -0.008435 -0.010757 0.009235 12.52217 7.74364 7.93349 -0.000059 0.003838 -0.000767 9.51593 9.51398 8.46214 -0.028573 0.007165 -0.002986 10.94379 9.79190 9.28609 0.005666 0.018336 0.023456 14.90952 11.36873 4.89562 -0.060712 -0.087153 -0.205886 14.32297 11.52535 6.41791 -0.417978 0.034875 -0.085958 19.13645 12.82039 8.31896 0.011762 -0.007773 -0.012317 20.28667 12.41632 7.03787 0.126985 0.038173 0.008334 18.37518 12.52492 4.53503 -0.038147 -0.033101 0.014216 16.38623 11.44408 8.35992 0.213051 0.126062 0.253260 15.81764 10.87941 6.81586 0.138188 -0.163033 0.066622 15.94634 12.62722 7.08778 0.063568 0.018620 0.073124 17.73974 16.54074 6.78170 0.004981 -0.004383 0.000567 17.82396 15.64281 8.31707 0.000945 0.002159 -0.000409 16.80030 15.04959 6.99487 0.000065 0.002754 0.002450 19.30134 15.05547 4.32552 -0.002278 -0.006773 -0.000694 20.62881 16.05151 7.45603 -0.000344 0.008242 0.002048 19.33131 8.36067 5.00080 -0.004849 0.001598 0.009746 20.16090 8.05496 7.27404 0.005432 0.000287 0.002015 15.78654 5.79400 5.88937 0.011083 -0.006439 0.000578 16.79372 7.29030 4.20400 0.008254 -0.014096 0.013767 15.77053 8.33955 8.41964 -0.008860 0.007733 0.011703 16.36906 5.96194 8.49823 -0.002744 0.001661 -0.013259 18.13861 8.69827 9.85083 -0.013722 -0.043891 -0.015193 18.75371 7.14374 9.82331 -0.036624 0.023044 -0.014271 18.82742 5.40082 4.17279 0.021470 -0.000568 -0.023001 18.37509 4.42390 5.45416 0.012610 -0.036167 0.008956 ----------------------------------------------------------------------------------- total drift: -0.046684 -0.012475 -0.013401 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1572531470 eV energy without entropy= -383.2077056100 energy(sigma->0) = -383.17407063 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.499 0.013 2.185 5 0.676 1.524 0.018 2.218 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.906 10 0.681 0.993 0.242 1.915 11 0.679 0.983 0.237 1.900 12 0.667 0.970 0.342 1.978 13 0.672 0.959 0.318 1.950 14 0.674 0.967 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.680 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.946 0.010 4.200 22 1.234 2.979 0.005 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.200 0.006 3.180 26 0.963 2.237 0.014 3.214 27 0.971 2.231 0.015 3.217 28 0.975 2.196 0.006 3.177 29 0.961 2.238 0.014 3.214 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.163 0.003 0.000 0.166 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.83 3.04 91.99 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 732.822 User time (sec): 652.520 System time (sec): 80.301 Elapsed time (sec): 733.854 Maximum memory used (kb): 1305064. Average memory used (kb): N/A Minor page faults: 376563 Major page faults: 0 Voluntary context switches: 13706