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 2024.09.28 23:55:05 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.576 0.365 0.575- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.369 0.470- 14 1.73 16 1.75 15 1.76 29 0.611 0.384 0.663- 70 1.02 69 1.02 16 1.73 30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.72 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205064090 0.528742070 0.309835960 0.257049200 0.398603730 0.261009710 0.126843470 0.457467750 0.211095440 0.655093910 0.637052190 0.502792870 0.558529670 0.579406260 0.504129640 0.605168400 0.774243820 0.502739500 0.258991220 0.491772180 0.268112180 0.158364430 0.537214060 0.228850810 0.350530710 0.540993820 0.344110870 0.439631550 0.476418250 0.344773040 0.364897410 0.423859680 0.468544660 0.615606210 0.573252340 0.454953380 0.652762680 0.723762460 0.458057650 0.645882200 0.420649760 0.451267850 0.581121950 0.319134310 0.380849110 0.575833870 0.365086570 0.575325670 0.271610810 0.524833790 0.170268420 0.299038030 0.511971470 0.338964510 0.182868370 0.562967170 0.134564590 0.123052300 0.598372520 0.255794400 0.613289240 0.581569500 0.345310780 0.635353870 0.498528160 0.479224560 0.648416260 0.712986800 0.347476700 0.700324460 0.765150900 0.473615980 0.385258020 0.478044950 0.385687080 0.335711040 0.461585560 0.553919160 0.461611830 0.556080650 0.350983580 0.600629920 0.368530910 0.469708840 0.611208190 0.383942030 0.662917320 0.616025810 0.256576330 0.343584150 0.193490580 0.500099970 0.368279800 0.212948860 0.579547150 0.333984970 0.246107930 0.544946200 0.139458870 0.251906360 0.375553050 0.326803250 0.288771730 0.379503590 0.234265040 0.230291980 0.381452210 0.216334340 0.100336830 0.463695310 0.161030790 0.111311830 0.439742260 0.273300820 0.149273610 0.417678830 0.187477410 0.164394980 0.586125330 0.091376450 0.094673090 0.585984270 0.281855240 0.366863910 0.560898600 0.254275990 0.349353490 0.599734500 0.405092060 0.463665110 0.424060890 0.397409260 0.441775150 0.459128010 0.248109020 0.333385730 0.374673620 0.428251030 0.404324960 0.389552630 0.507799440 0.304108090 0.478103760 0.542978710 0.351695830 0.492016170 0.597880720 0.484506790 0.571124390 0.305109390 0.467456150 0.578361730 0.410825760 0.650983220 0.638651950 0.575901860 0.689171070 0.618368500 0.490381540 0.625636810 0.623911420 0.323443160 0.558654670 0.569489350 0.576208640 0.536518910 0.542453980 0.472268790 0.544084190 0.629359530 0.493163100 0.604403120 0.824645470 0.473295230 0.607210800 0.779743810 0.575684050 0.573096110 0.750064660 0.487514540 0.656476780 0.750398480 0.309535840 0.700705810 0.800153630 0.518240450 0.657466510 0.415595870 0.354560960 0.685124110 0.400277090 0.506160510 0.539279040 0.287301720 0.413772940 0.572868990 0.362127630 0.301331900 0.538728850 0.414522290 0.582218290 0.558742580 0.295687940 0.587694700 0.617701280 0.432555340 0.677841780 0.638175680 0.354794710 0.676043320 0.640650570 0.267622910 0.299372200 0.625586620 0.218794170 0.384807530 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) 0.20506409 0.52874207 0.30983596 0.25704920 0.39860373 0.26100971 0.12684347 0.45746775 0.21109544 0.65509391 0.63705219 0.50279287 0.55852967 0.57940626 0.50412964 0.60516840 0.77424382 0.50273950 0.25899122 0.49177218 0.26811218 0.15836443 0.53721406 0.22885081 0.35053071 0.54099382 0.34411087 0.43963155 0.47641825 0.34477304 0.36489741 0.42385968 0.46854466 0.61560621 0.57325234 0.45495338 0.65276268 0.72376246 0.45805765 0.64588220 0.42064976 0.45126785 0.58112195 0.31913431 0.38084911 0.57583387 0.36508657 0.57532567 0.27161081 0.52483379 0.17026842 0.29903803 0.51197147 0.33896451 0.18286837 0.56296717 0.13456459 0.12305230 0.59837252 0.25579440 0.61328924 0.58156950 0.34531078 0.63535387 0.49852816 0.47922456 0.64841626 0.71298680 0.34747670 0.70032446 0.76515090 0.47361598 0.38525802 0.47804495 0.38568708 0.33571104 0.46158556 0.55391916 0.46161183 0.55608065 0.35098358 0.60062992 0.36853091 0.46970884 0.61120819 0.38394203 0.66291732 0.61602581 0.25657633 0.34358415 0.19349058 0.50009997 0.36827980 0.21294886 0.57954715 0.33398497 0.24610793 0.54494620 0.13945887 0.25190636 0.37555305 0.32680325 0.28877173 0.37950359 0.23426504 0.23029198 0.38145221 0.21633434 0.10033683 0.46369531 0.16103079 0.11131183 0.43974226 0.27330082 0.14927361 0.41767883 0.18747741 0.16439498 0.58612533 0.09137645 0.09467309 0.58598427 0.28185524 0.36686391 0.56089860 0.25427599 0.34935349 0.59973450 0.40509206 0.46366511 0.42406089 0.39740926 0.44177515 0.45912801 0.24810902 0.33338573 0.37467362 0.42825103 0.40432496 0.38955263 0.50779944 0.30410809 0.47810376 0.54297871 0.35169583 0.49201617 0.59788072 0.48450679 0.57112439 0.30510939 0.46745615 0.57836173 0.41082576 0.65098322 0.63865195 0.57590186 0.68917107 0.61836850 0.49038154 0.62563681 0.62391142 0.32344316 0.55865467 0.56948935 0.57620864 0.53651891 0.54245398 0.47226879 0.54408419 0.62935953 0.49316310 0.60440312 0.82464547 0.47329523 0.60721080 0.77974381 0.57568405 0.57309611 0.75006466 0.48751454 0.65647678 0.75039848 0.30953584 0.70070581 0.80015363 0.51824045 0.65746651 0.41559587 0.35456096 0.68512411 0.40027709 0.50616051 0.53927904 0.28730172 0.41377294 0.57286899 0.36212763 0.30133190 0.53872885 0.41452229 0.58221829 0.55874258 0.29568794 0.58769470 0.61770128 0.43255534 0.67784178 0.63817568 0.35479471 0.67604332 0.64065057 0.26762291 0.29937220 0.62558662 0.21879417 0.38480753 position of ions in cartesian coordinates (Angst): 6.15192270 10.57484140 4.64753940 7.71147600 7.97207460 3.91514565 3.80530410 9.14935500 3.16643160 19.65281730 12.74104380 7.54189305 16.75589010 11.58812520 7.56194460 18.15505200 15.48487640 7.54109250 7.76973660 9.83544360 4.02168270 4.75093290 10.74428120 3.43276215 10.51592130 10.81987640 5.16166305 13.18894650 9.52836500 5.17159560 10.94692230 8.47719360 7.02816990 18.46818630 11.46504680 6.82430070 19.58288040 14.47524920 6.87086475 19.37646600 8.41299520 6.76901775 17.43365850 6.38268620 5.71273665 17.27501610 7.30173140 8.62988505 8.14832430 10.49667580 2.55402630 8.97114090 10.23942940 5.08446765 5.48605110 11.25934340 2.01846885 3.69156900 11.96745040 3.83691600 18.39867720 11.63139000 5.17966170 19.06061610 9.97056320 7.18836840 19.45248780 14.25973600 5.21215050 21.00973380 15.30301800 7.10423970 11.55774060 9.56089900 5.78530620 10.07133120 9.23171120 8.30878740 13.84835490 11.12161300 5.26475370 18.01889760 7.37061820 7.04563260 18.33624570 7.67884060 9.94375980 18.48077430 5.13152660 5.15376225 5.80471740 10.00199940 5.52419700 6.38846580 11.59094300 5.00977455 7.38323790 10.89892400 2.09188305 7.55719080 7.51106100 4.90204875 8.66315190 7.59007180 3.51397560 6.90875940 7.62904420 3.24501510 3.01010490 9.27390620 2.41546185 3.33935490 8.79484520 4.09951230 4.47820830 8.35357660 2.81216115 4.93184940 11.72250660 1.37064675 2.84019270 11.71968540 4.22782860 11.00591730 11.21797200 3.81413985 10.48060470 11.99469000 6.07638090 13.90995330 8.48121780 5.96113890 13.25325450 9.18256020 3.72163530 10.00157190 7.49347240 6.42376545 12.12974880 7.79105260 7.61699160 9.12324270 9.56207520 8.14468065 10.55087490 9.84032340 8.96821080 14.53520370 11.42248780 4.57664085 14.02368450 11.56723460 6.16238640 19.52949660 12.77303900 8.63852790 20.67513210 12.36737000 7.35572310 18.76910430 12.47822840 4.85164740 16.75964010 11.38978700 8.64312960 16.09556730 10.84907960 7.08403185 16.32252570 12.58719060 7.39744650 18.13209360 16.49290940 7.09942845 18.21632400 15.59487620 8.63526075 17.19288330 15.00129320 7.31271810 19.69430340 15.00796960 4.64303760 21.02117430 16.00307260 7.77360675 19.72399530 8.31191740 5.31841440 20.55372330 8.00554180 7.59240765 16.17837120 5.74603440 6.20659410 17.18606970 7.24255260 4.51997850 16.16186550 8.29044580 8.73327435 16.76227740 5.91375880 8.81542050 18.53103840 8.65110680 10.16762670 19.14527040 7.09589420 10.14064980 19.21951710 5.35245820 4.49058300 18.76759860 4.37588340 5.77211295 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2390 Maximum index for augmentation-charges 1428 (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) : 0.1448162E+04 (-0.4419390E+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 = 13994.20866777 -Hartree energ DENC = -19512.48810790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850534 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00986453 eigenvalues EBANDS = -1103.20676184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.16212008 eV energy without entropy = 1448.15225555 energy(sigma->0) = 1448.15883190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223662E+04 (-0.1146965E+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 = 13994.20866777 -Hartree energ DENC = -19512.48810790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850534 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05765594 eigenvalues EBANDS = -2326.91617404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.50049930 eV energy without entropy = 224.44284336 energy(sigma->0) = 224.48128065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873794E+03 (-0.5842543E+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 = 13994.20866777 -Hartree energ DENC = -19512.48810790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850534 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03568055 eigenvalues EBANDS = -2914.27355689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.87885894 eV energy without entropy = -362.91453950 energy(sigma->0) = -362.89075246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7059392E+02 (-0.7035758E+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 = 13994.20866777 -Hartree energ DENC = -19512.48810790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850534 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03945014 eigenvalues EBANDS = -2984.87125009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47278256 eV energy without entropy = -433.51223270 energy(sigma->0) = -433.48593260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584091E+01 (-0.1581512E+01) number of electron 184.0000037 magnetization augmentation part 8.2866386 magnetization Broyden mixing: rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -19512.48810790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850534 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03967382 eigenvalues EBANDS = -2986.45556478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05687357 eV energy without entropy = -435.09654738 energy(sigma->0) = -435.07009817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597432E+02 (-0.1480298E+02) number of electron 184.0000032 magnetization augmentation part 6.3923833 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -19941.25898415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10069779 PAW double counting = 10122.94555830 -9977.45466927 entropy T*S EENTRO = 0.05086962 eigenvalues EBANDS = -2531.91640049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08255484 eV energy without entropy = -389.13342446 energy(sigma->0) = -389.09951138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3476897E+01 (-0.1310305E+01) number of electron 184.0000032 magnetization augmentation part 6.1012590 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20084.00023838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31373895 PAW double counting = 15016.63941587 -14871.87055080 entropy T*S EENTRO = 0.04110766 eigenvalues EBANDS = -2393.17950401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60565734 eV energy without entropy = -385.64676500 energy(sigma->0) = -385.61935989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1455000E+01 (-0.1977261E+00) number of electron 184.0000032 magnetization augmentation part 6.1946147 magnetization Broyden mixing: rms(total) = 0.43441E+00 rms(broyden)= 0.43433E+00 rms(prec ) = 0.45474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 2.2249 1.0682 1.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20157.28396613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32373142 PAW double counting = 17246.32275912 -17101.76574478 entropy T*S EENTRO = 0.04584848 eigenvalues EBANDS = -2322.24365878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15065730 eV energy without entropy = -384.19650579 energy(sigma->0) = -384.16594013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5468400E+00 (-0.1406940E+00) number of electron 184.0000032 magnetization augmentation part 6.1745905 magnetization Broyden mixing: rms(total) = 0.13795E+00 rms(broyden)= 0.13774E+00 rms(prec ) = 0.15682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 2.3145 1.0588 1.0588 0.7797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20237.61944408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.32335898 PAW double counting = 18852.73035110 -18708.46445574 entropy T*S EENTRO = 0.03824636 eigenvalues EBANDS = -2245.06224729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60381730 eV energy without entropy = -383.64206366 energy(sigma->0) = -383.61656609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7021719E-01 (-0.4459802E-01) number of electron 184.0000031 magnetization augmentation part 6.1576417 magnetization Broyden mixing: rms(total) = 0.10859E+00 rms(broyden)= 0.10837E+00 rms(prec ) = 0.12509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 2.3074 1.1154 0.9740 0.7062 0.7062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20257.51392501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98072902 PAW double counting = 19004.54048115 -18860.26787024 entropy T*S EENTRO = 0.03949577 eigenvalues EBANDS = -2225.76288418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53360012 eV energy without entropy = -383.57309589 energy(sigma->0) = -383.54676537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2539656E-01 (-0.1814228E-01) number of electron 184.0000032 magnetization augmentation part 6.1548560 magnetization Broyden mixing: rms(total) = 0.85680E-01 rms(broyden)= 0.85500E-01 rms(prec ) = 0.10202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0844 2.2623 1.2887 0.9237 0.9237 0.5541 0.5541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20265.20017834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12168025 PAW double counting = 19005.00664166 -18860.70440386 entropy T*S EENTRO = 0.04149175 eigenvalues EBANDS = -2218.22380838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50820355 eV energy without entropy = -383.54969530 energy(sigma->0) = -383.52203414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1594308E-01 (-0.1058227E-01) number of electron 184.0000032 magnetization augmentation part 6.1585107 magnetization Broyden mixing: rms(total) = 0.67336E-01 rms(broyden)= 0.67184E-01 rms(prec ) = 0.83014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 2.1441 1.7507 1.1124 1.1124 0.8483 0.4199 0.4199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20274.14090883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24815627 PAW double counting = 18983.58910326 -18839.24862806 entropy T*S EENTRO = 0.04691271 eigenvalues EBANDS = -2209.43726919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49226048 eV energy without entropy = -383.53917319 energy(sigma->0) = -383.50789805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2787273E-01 (-0.3368562E-02) number of electron 184.0000032 magnetization augmentation part 6.1564627 magnetization Broyden mixing: rms(total) = 0.37913E-01 rms(broyden)= 0.37778E-01 rms(prec ) = 0.51795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 2.2657 2.2657 1.1155 1.1155 0.7949 0.7949 0.4058 0.4058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20290.94548556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54444326 PAW double counting = 18976.85090934 -18832.45886175 entropy T*S EENTRO = 0.05054090 eigenvalues EBANDS = -2192.95630730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46438774 eV energy without entropy = -383.51492865 energy(sigma->0) = -383.48123471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.8541331E-02 (-0.2367730E-02) number of electron 184.0000032 magnetization augmentation part 6.1523923 magnetization Broyden mixing: rms(total) = 0.47850E-01 rms(broyden)= 0.47763E-01 rms(prec ) = 0.56569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1294 2.4037 2.4037 1.0714 1.0714 0.9687 0.9687 0.4398 0.4398 0.3971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20305.65199817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79878644 PAW double counting = 18972.44841388 -18828.02941166 entropy T*S EENTRO = 0.04809815 eigenvalues EBANDS = -2178.52010843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45584641 eV energy without entropy = -383.50394457 energy(sigma->0) = -383.47187913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7999671E-03 (-0.1545310E-02) number of electron 184.0000032 magnetization augmentation part 6.1510245 magnetization Broyden mixing: rms(total) = 0.40849E-01 rms(broyden)= 0.40696E-01 rms(prec ) = 0.50436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 2.6712 2.6712 1.1185 1.1185 1.0674 1.0674 0.7905 0.4654 0.3736 0.3736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20312.51945356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88755664 PAW double counting = 18959.47702245 -18815.04563004 entropy T*S EENTRO = 0.05251444 eigenvalues EBANDS = -2171.75902967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45664638 eV energy without entropy = -383.50916082 energy(sigma->0) = -383.47415119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2454602E-02 (-0.2351149E-02) number of electron 184.0000032 magnetization augmentation part 6.1508577 magnetization Broyden mixing: rms(total) = 0.27899E-01 rms(broyden)= 0.27768E-01 rms(prec ) = 0.33419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 3.3063 2.5138 1.1326 1.1619 1.1619 1.0097 1.0097 0.5770 0.5770 0.3640 0.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20325.18185914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03239198 PAW double counting = 18933.02607550 -18788.57227739 entropy T*S EENTRO = 0.05059026 eigenvalues EBANDS = -2159.26439556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45910098 eV energy without entropy = -383.50969125 energy(sigma->0) = -383.47596440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6146821E-02 (-0.1520600E-02) number of electron 184.0000032 magnetization augmentation part 6.1485003 magnetization Broyden mixing: rms(total) = 0.35290E-01 rms(broyden)= 0.35168E-01 rms(prec ) = 0.40778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1625 3.4950 2.4734 1.2070 1.1583 1.1583 1.0233 1.0233 0.6540 0.5072 0.5072 0.3716 0.3716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20333.13282729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13068061 PAW double counting = 18928.29963144 -18783.84103578 entropy T*S EENTRO = 0.04869972 eigenvalues EBANDS = -2151.42076986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46524780 eV energy without entropy = -383.51394752 energy(sigma->0) = -383.48148104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3632824E-02 (-0.7817625E-03) number of electron 184.0000032 magnetization augmentation part 6.1488733 magnetization Broyden mixing: rms(total) = 0.89964E-02 rms(broyden)= 0.88607E-02 rms(prec ) = 0.13023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2083 3.8530 2.4274 1.0914 1.0914 1.3164 1.2306 1.2306 1.0346 0.5861 0.5521 0.5521 0.3709 0.3709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20336.63475087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15845252 PAW double counting = 18925.71326613 -18781.25366762 entropy T*S EENTRO = 0.04944866 eigenvalues EBANDS = -2147.95200282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46888063 eV energy without entropy = -383.51832929 energy(sigma->0) = -383.48536351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1210325E-01 (-0.2173584E-03) number of electron 184.0000032 magnetization augmentation part 6.1487030 magnetization Broyden mixing: rms(total) = 0.12352E-01 rms(broyden)= 0.12319E-01 rms(prec ) = 0.14562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 4.9448 2.5636 2.3520 1.3638 1.0625 1.0625 1.0011 1.0011 0.9711 0.6189 0.5429 0.5429 0.3705 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20343.13245228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19320034 PAW double counting = 18921.82779110 -18777.36677065 entropy T*S EENTRO = 0.04954290 eigenvalues EBANDS = -2141.50266865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48098387 eV energy without entropy = -383.53052678 energy(sigma->0) = -383.49749818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9640003E-02 (-0.1408066E-03) number of electron 184.0000032 magnetization augmentation part 6.1490877 magnetization Broyden mixing: rms(total) = 0.13846E-01 rms(broyden)= 0.13830E-01 rms(prec ) = 0.15375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 6.0040 2.6629 2.3699 1.2887 1.1289 1.1289 0.9827 0.9827 0.9110 0.9110 0.6355 0.5550 0.5550 0.3706 0.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20347.90713387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19999033 PAW double counting = 18914.67482513 -18770.21148467 entropy T*S EENTRO = 0.05001479 eigenvalues EBANDS = -2136.74720895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49062388 eV energy without entropy = -383.54063867 energy(sigma->0) = -383.50729548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3740848E-02 (-0.6050318E-04) number of electron 184.0000032 magnetization augmentation part 6.1490202 magnetization Broyden mixing: rms(total) = 0.35432E-02 rms(broyden)= 0.34721E-02 rms(prec ) = 0.42728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 6.1129 2.6918 2.4821 1.2788 1.1802 1.1802 0.9963 0.9963 0.9018 0.9018 0.6663 0.6663 0.5486 0.5486 0.3706 0.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20349.40470930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20397616 PAW double counting = 18914.36667049 -18769.90214874 entropy T*S EENTRO = 0.04957632 eigenvalues EBANDS = -2135.25810302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49436473 eV energy without entropy = -383.54394104 energy(sigma->0) = -383.51089017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3709370E-02 (-0.1961216E-04) number of electron 184.0000032 magnetization augmentation part 6.1486110 magnetization Broyden mixing: rms(total) = 0.47232E-02 rms(broyden)= 0.47208E-02 rms(prec ) = 0.55127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 6.6967 3.1212 2.4292 1.4167 1.4167 1.3711 1.0369 1.0369 0.9613 0.9613 0.8250 0.8250 0.6242 0.5547 0.5547 0.3706 0.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20349.84794380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20308296 PAW double counting = 18920.04235728 -18775.57911340 entropy T*S EENTRO = 0.04972023 eigenvalues EBANDS = -2134.81655072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49807410 eV energy without entropy = -383.54779433 energy(sigma->0) = -383.51464751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4812813E-02 (-0.2688837E-04) number of electron 184.0000032 magnetization augmentation part 6.1483854 magnetization Broyden mixing: rms(total) = 0.18767E-02 rms(broyden)= 0.18694E-02 rms(prec ) = 0.22912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 7.3329 3.8241 2.3162 2.3162 1.4120 1.2281 0.9270 0.9270 0.9784 0.9784 1.0625 0.8765 0.8765 0.6301 0.5541 0.5541 0.3706 0.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20350.54608601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19525775 PAW double counting = 18924.83762336 -18780.37413500 entropy T*S EENTRO = 0.04953780 eigenvalues EBANDS = -2134.11545817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50288691 eV energy without entropy = -383.55242470 energy(sigma->0) = -383.51939951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2955167E-02 (-0.1873604E-04) number of electron 184.0000032 magnetization augmentation part 6.1483147 magnetization Broyden mixing: rms(total) = 0.12724E-02 rms(broyden)= 0.12643E-02 rms(prec ) = 0.14534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5536 7.6303 4.1382 2.4482 2.4482 1.2977 1.2300 1.2300 0.9740 0.9740 0.9965 0.9965 0.9466 0.9466 0.7811 0.6302 0.5542 0.5542 0.3706 0.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20350.86807098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18972348 PAW double counting = 18927.11201503 -18782.64807895 entropy T*S EENTRO = 0.04941744 eigenvalues EBANDS = -2133.79122146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50584207 eV energy without entropy = -383.55525952 energy(sigma->0) = -383.52231456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7737899E-03 (-0.2521847E-05) number of electron 184.0000032 magnetization augmentation part 6.1482732 magnetization Broyden mixing: rms(total) = 0.16783E-02 rms(broyden)= 0.16746E-02 rms(prec ) = 0.18612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5850 7.8718 4.4607 2.5586 2.5586 1.5416 1.5416 1.0374 1.0374 0.9356 0.9356 1.0790 1.0223 1.0223 0.8100 0.8100 0.5541 0.5541 0.3706 0.3706 0.6284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20350.93984787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18820429 PAW double counting = 18925.72748453 -18781.26337776 entropy T*S EENTRO = 0.04942009 eigenvalues EBANDS = -2133.71887250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50661586 eV energy without entropy = -383.55603595 energy(sigma->0) = -383.52308923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5833698E-03 (-0.2563020E-05) number of electron 184.0000032 magnetization augmentation part 6.1483619 magnetization Broyden mixing: rms(total) = 0.10773E-02 rms(broyden)= 0.10768E-02 rms(prec ) = 0.11866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6121 8.1116 4.7168 2.6225 2.6225 1.7097 1.7097 1.2802 0.9696 0.9696 1.0601 1.0601 1.0343 1.0343 0.8409 0.8409 0.7925 0.6289 0.5542 0.5542 0.3706 0.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20350.97482949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18676699 PAW double counting = 18924.09542542 -18779.63118933 entropy T*S EENTRO = 0.04946706 eigenvalues EBANDS = -2133.68321327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50719923 eV energy without entropy = -383.55666630 energy(sigma->0) = -383.52368826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2752513E-03 (-0.9632107E-06) number of electron 184.0000032 magnetization augmentation part 6.1483896 magnetization Broyden mixing: rms(total) = 0.51257E-03 rms(broyden)= 0.50674E-03 rms(prec ) = 0.57087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6243 8.3524 5.0295 2.7197 2.7197 1.9516 1.4278 1.3576 1.0641 1.0641 1.1096 1.1096 0.9593 0.9593 0.8536 0.8536 0.8910 0.8346 0.3706 0.3706 0.5542 0.5542 0.6290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20351.02125423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18701589 PAW double counting = 18923.61107028 -18779.14697048 entropy T*S EENTRO = 0.04945981 eigenvalues EBANDS = -2133.63716912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50747449 eV energy without entropy = -383.55693430 energy(sigma->0) = -383.52396109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1293908E-03 (-0.5403708E-06) number of electron 184.0000032 magnetization augmentation part 6.1484079 magnetization Broyden mixing: rms(total) = 0.45518E-03 rms(broyden)= 0.45498E-03 rms(prec ) = 0.50287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6291 8.4408 5.3782 2.8852 2.4648 2.0310 1.5214 1.5214 1.0752 1.0752 0.9640 0.9640 1.0057 1.0057 1.0419 1.0419 0.3706 0.3706 0.5542 0.5542 0.8709 0.8709 0.8337 0.6290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20351.03595623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18685842 PAW double counting = 18923.59552797 -18779.13142164 entropy T*S EENTRO = 0.04945052 eigenvalues EBANDS = -2133.62243628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50760388 eV energy without entropy = -383.55705440 energy(sigma->0) = -383.52408738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6285447E-04 (-0.2149916E-06) number of electron 184.0000032 magnetization augmentation part 6.1483876 magnetization Broyden mixing: rms(total) = 0.36102E-03 rms(broyden)= 0.36034E-03 rms(prec ) = 0.40530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6269 8.4870 5.5695 3.0901 2.5221 1.8163 1.8163 1.1762 1.1762 1.2793 1.2793 0.9634 0.9634 1.0339 1.0339 0.9704 0.9704 0.3706 0.3706 0.5542 0.5542 0.8200 0.8200 0.7786 0.6292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20351.04495559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18703749 PAW double counting = 18923.96632259 -18779.50224938 entropy T*S EENTRO = 0.04947281 eigenvalues EBANDS = -2133.61366802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50766673 eV energy without entropy = -383.55713954 energy(sigma->0) = -383.52415767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4452015E-04 (-0.1255907E-06) number of electron 184.0000032 magnetization augmentation part 6.1483768 magnetization Broyden mixing: rms(total) = 0.23846E-03 rms(broyden)= 0.23827E-03 rms(prec ) = 0.26962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 8.6642 5.7647 3.3655 2.4932 2.0778 1.5671 1.5671 1.1739 1.1739 1.2932 1.2932 0.9540 0.9540 1.0130 1.0130 0.3706 0.3706 0.5542 0.5542 1.0141 1.0141 0.8436 0.8436 0.6292 0.8043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20351.04877328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18695038 PAW double counting = 18923.93869085 -18779.47459081 entropy T*S EENTRO = 0.04947410 eigenvalues EBANDS = -2133.60983585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50771125 eV energy without entropy = -383.55718535 energy(sigma->0) = -383.52420262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4308944E-04 (-0.1180982E-06) number of electron 184.0000032 magnetization augmentation part 6.1483730 magnetization Broyden mixing: rms(total) = 0.93739E-04 rms(broyden)= 0.93087E-04 rms(prec ) = 0.11082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6959 8.6644 6.3291 3.7096 2.5681 2.5681 1.7548 1.7548 1.2168 1.2168 1.1091 1.1091 0.9553 0.9553 0.9997 0.9997 0.3706 0.3706 0.5542 0.5542 1.0700 1.0700 1.0784 0.8533 0.8533 0.6292 0.7794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20351.05887985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18695357 PAW double counting = 18923.96043592 -18779.49632541 entropy T*S EENTRO = 0.04947083 eigenvalues EBANDS = -2133.59978276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50775434 eV energy without entropy = -383.55722517 energy(sigma->0) = -383.52424462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2374143E-04 (-0.7732690E-07) number of electron 184.0000032 magnetization augmentation part 6.1483687 magnetization Broyden mixing: rms(total) = 0.65876E-04 rms(broyden)= 0.65700E-04 rms(prec ) = 0.75491E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 8.7837 6.5522 4.2333 2.5955 2.5955 1.8979 1.4155 1.4155 1.4914 1.4914 1.1492 1.1492 0.9552 0.9552 0.9962 0.9962 1.0085 1.0085 0.3706 0.3706 0.5542 0.5542 0.9215 0.8302 0.8302 0.7785 0.6292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20351.06367734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18697513 PAW double counting = 18924.05640741 -18779.59232286 entropy T*S EENTRO = 0.04946954 eigenvalues EBANDS = -2133.59500332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50777808 eV energy without entropy = -383.55724762 energy(sigma->0) = -383.52426793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9992256E-05 (-0.4213055E-07) number of electron 184.0000032 magnetization augmentation part 6.1483687 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.20866777 -Hartree energ DENC = -20351.06808736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18700413 PAW double counting = 18924.05339557 -18779.58930747 entropy T*S EENTRO = 0.04946621 eigenvalues EBANDS = -2133.59063253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50778807 eV energy without entropy = -383.55725429 energy(sigma->0) = -383.52427681 -------------------------------------------------------------------------------------------------------- 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 -57.5889 2 -57.4226 3 -57.9706 4 -57.6502 5 -57.5674 6 -58.0254 7 -93.0691 8 -93.5260 9 -93.0566 10 -92.7894 11 -92.7791 12 -93.1746 13 -93.5796 14 -93.1355 15 -92.8365 16 -92.8025 17 -79.3685 18 -79.7110 19 -80.4345 20 -80.2514 21 -79.5010 22 -79.8074 23 -80.4932 24 -80.3079 25 -71.9831 26 -72.2309 27 -72.2560 28 -71.9495 29 -72.1646 30 -72.3280 31 -41.7097 32 -41.6155 33 -43.4146 34 -41.2199 35 -41.1709 36 -41.2817 37 -41.7678 38 -41.8008 39 -41.7362 40 -44.7576 41 -44.6936 42 -39.7706 43 -39.7524 44 -39.7000 45 -39.7781 46 -39.7154 47 -39.8132 48 -42.9263 49 -42.9431 50 -42.9196 51 -42.9705 52 -41.7648 53 -41.6829 54 -43.5334 55 -41.3858 56 -41.3200 57 -41.4577 58 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-5.9003 2.00001 89 -5.4012 2.05860 90 -5.3854 2.04274 91 -5.3562 1.99052 92 -5.3287 1.90813 93 -0.8346 -0.00000 94 -0.7668 -0.00000 95 -0.3737 -0.00000 96 -0.3364 -0.00000 97 -0.2047 -0.00000 98 -0.1087 -0.00000 99 -0.0582 -0.00000 100 -0.0377 -0.00000 101 0.1429 0.00000 102 0.2417 0.00000 103 0.2851 0.00000 104 0.3364 0.00000 105 0.3767 0.00000 106 0.4067 0.00000 107 0.5147 0.00000 108 0.5235 0.00000 109 0.5459 0.00000 110 0.6035 0.00000 111 0.6384 0.00000 112 0.6619 0.00000 113 0.6745 0.00000 114 0.7004 0.00000 115 0.7511 0.00000 116 0.7658 0.00000 117 0.8007 0.00000 118 0.8175 0.00000 119 0.8321 0.00000 120 0.8463 0.00000 121 0.9061 0.00000 122 0.9205 0.00000 123 0.9231 0.00000 124 1.0392 0.00000 125 1.0506 0.00000 126 1.0822 0.00000 127 1.0978 0.00000 128 1.1120 0.00000 129 1.1468 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.252 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5045.48925 3707.69293 5241.01361 606.89810 -453.83804 1364.73337 Hartree 7036.81417 5837.03581 7477.22248 508.41721 -380.77462 1321.86414 E(xc) -723.84041 -724.07635 -723.89079 0.28517 -0.29523 -0.08288 Local -14074.13100-11533.69902-14685.25122 -1107.26833 812.87097 -2688.71979 n-local -65.34934 -63.00788 -64.65448 -0.13695 -0.34743 -1.66569 augment 10.97218 10.20968 10.06964 -0.35882 1.47088 -0.02991 Kinetic 2746.19971 2742.15928 2721.56777 -7.70949 20.84174 3.58364 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0827068 -10.9227989 -11.1602417 0.1268918 -0.0717400 -0.3171186 in kB -1.9729402 -1.9444734 -1.9867429 0.0225892 -0.0127711 -0.0564534 external PRESSURE = -1.9680522 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 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.950E+02 -.310E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.112E+01 0.136E+01 0.329E+01 -.591E-04 -.141E-04 0.481E-04 0.536E+02 0.182E+03 0.275E+02 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-.560E-04 -.275E+02 -.580E+02 -.548E+02 0.288E+02 0.649E+02 0.564E+02 -.131E+01 -.688E+01 -.167E+01 -.264E-05 -.355E-04 -.380E-04 -.752E+02 0.572E+02 -.446E+02 0.809E+02 -.614E+02 0.461E+02 -.568E+01 0.417E+01 -.148E+01 -.210E-04 0.115E-04 -.596E-04 -.699E+02 0.115E+02 0.647E+02 0.751E+02 -.994E+01 -.695E+02 -.516E+01 -.153E+01 0.478E+01 -.961E-04 -.271E-05 0.120E-03 -.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.392E-04 0.145E-03 -.682E-04 ----------------------------------------------------------------------------------------------- 0.394E+02 -.591E+02 -.327E+02 0.192E-12 -.398E-12 0.497E-12 -.394E+02 0.591E+02 0.327E+02 0.130E-02 -.307E-02 0.242E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15192 10.57484 4.64754 0.006523 -0.001302 -0.010854 7.71148 7.97207 3.91515 0.012452 -0.018261 0.004865 3.80530 9.14935 3.16643 0.004393 0.002045 0.003461 19.65282 12.74104 7.54189 0.002916 0.031964 0.018239 16.75589 11.58813 7.56194 0.009716 0.017141 -0.020711 18.15505 15.48488 7.54109 -0.006812 -0.013440 -0.000004 7.76974 9.83544 4.02168 0.020149 -0.004545 -0.020197 4.75093 10.74428 3.43276 0.001727 -0.009013 0.006688 10.51592 10.81988 5.16166 -0.037702 -0.049386 -0.006934 13.18895 9.52837 5.17160 0.017595 -0.010388 0.017422 10.94692 8.47719 7.02817 -0.020975 -0.013304 -0.019908 18.46819 11.46505 6.82430 0.007286 -0.005412 0.005591 19.58288 14.47525 6.87086 -0.047373 -0.025360 -0.044386 19.37647 8.41300 6.76902 0.077339 0.025774 0.055861 17.43366 6.38269 5.71274 -0.043199 0.102775 0.051465 17.27502 7.30173 8.62989 0.120932 0.056959 0.333317 8.14832 10.49668 2.55403 0.004460 -0.008207 0.003663 8.97114 10.23943 5.08447 0.011164 0.010249 0.002472 5.48605 11.25934 2.01847 -0.003478 0.000958 -0.008986 3.69157 11.96745 3.83692 -0.002407 0.002920 0.004207 18.39868 11.63139 5.17966 -0.008838 0.007767 0.000104 19.06062 9.97056 7.18837 -0.002979 0.007354 -0.011478 19.45249 14.25974 5.21215 0.008354 0.018308 0.020699 21.00973 15.30302 7.10424 0.028123 0.000058 -0.014560 11.55774 9.56090 5.78531 -0.016779 0.000615 0.016935 10.07133 9.23171 8.30879 0.004635 -0.000645 0.003026 13.84835 11.12161 5.26475 0.020017 0.029726 -0.006298 18.01890 7.37062 7.04563 -0.009259 -0.077716 -0.217679 18.33625 7.67884 9.94376 -0.173641 -0.046056 -0.166464 18.48077 5.13153 5.15376 0.037131 -0.056097 -0.012322 5.80472 10.00200 5.52420 -0.007482 -0.001585 0.010962 6.38847 11.59094 5.00977 -0.001389 0.012096 0.001638 7.38324 10.89892 2.09188 -0.004118 0.001589 -0.003907 7.55719 7.51106 4.90205 -0.005450 -0.003929 0.009252 8.66315 7.59007 3.51398 -0.009998 0.010319 0.004061 6.90876 7.62904 3.24502 -0.008688 0.003763 -0.005894 3.01010 9.27391 2.41546 -0.001666 -0.000935 -0.000921 3.33935 8.79485 4.09951 -0.002754 0.000774 -0.005144 4.47821 8.35358 2.81216 -0.007149 0.002449 0.001642 4.93185 11.72251 1.37065 -0.004754 0.001918 -0.001094 2.84019 11.71969 4.22783 -0.003588 -0.002470 0.003808 11.00592 11.21797 3.81414 0.013488 0.013142 -0.020329 10.48060 11.99469 6.07638 0.001625 0.030511 0.024700 13.90995 8.48122 5.96114 -0.001322 -0.006691 -0.004049 13.25325 9.18256 3.72164 -0.003169 -0.011421 -0.029224 10.00157 7.49347 6.42377 0.015507 0.011362 0.002763 12.12975 7.79105 7.61699 0.010301 -0.000212 0.002446 9.12324 9.56208 8.14468 -0.012688 -0.003953 -0.010162 10.55087 9.84032 8.96821 0.004087 0.008254 0.009496 14.53520 11.42249 4.57664 -0.000253 -0.010450 -0.016040 14.02368 11.56723 6.16239 -0.016229 -0.005748 0.006403 19.52950 12.77304 8.63853 0.002319 -0.004070 -0.009010 20.67513 12.36737 7.35572 0.013880 -0.003601 -0.005709 18.76910 12.47823 4.85165 -0.005679 -0.009493 0.006829 16.75964 11.38979 8.64313 -0.001110 -0.001540 0.035163 16.09557 10.84908 7.08403 -0.001449 -0.014822 0.005585 16.32253 12.58719 7.39745 0.002562 -0.005395 0.004672 18.13209 16.49291 7.09943 0.002123 0.006627 0.000612 18.21632 15.59488 8.63526 -0.001253 0.006504 0.000093 17.19288 15.00129 7.31272 0.010084 0.005713 0.004246 19.69430 15.00797 4.64304 -0.002920 -0.014819 0.010343 21.02117 16.00307 7.77361 0.000796 0.020528 0.016892 19.72400 8.31192 5.31841 -0.009848 -0.003944 -0.003420 20.55372 8.00554 7.59241 -0.019996 0.007823 -0.020731 16.17837 5.74603 6.20659 0.010947 0.006670 0.001644 17.18607 7.24255 4.51998 0.010087 -0.007554 0.020410 16.16187 8.29045 8.73327 -0.018537 -0.001945 -0.006327 16.76228 5.91376 8.81542 -0.004262 -0.011401 -0.012674 18.53104 8.65111 10.16763 0.009644 0.007196 0.000702 19.14527 7.09589 10.14065 0.030250 -0.005847 0.005037 19.21952 5.35246 4.49058 0.004409 0.003733 -0.014777 18.76760 4.37588 5.77211 -0.007826 -0.004631 -0.007223 ----------------------------------------------------------------------------------- total drift: -0.014839 -0.017835 0.025784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5077880745 eV energy without entropy= -383.5572542868 energy(sigma->0) = -383.52427681 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.905 10 0.679 0.985 0.239 1.902 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.948 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.235 1.895 16 0.679 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.236 0.014 3.213 28 0.975 2.198 0.006 3.178 29 0.961 2.237 0.014 3.212 30 0.964 2.234 0.014 3.212 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 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 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 0.152 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 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 712.400 User time (sec): 636.857 System time (sec): 75.544 Elapsed time (sec): 714.766 Maximum memory used (kb): 1304368. Average memory used (kb): N/A Minor page faults: 392032 Major page faults: 0 Voluntary context switches: 12550