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 03:12:41 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.65 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.72 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76 29 0.609 0.384 0.659- 70 1.01 69 1.01 16 1.73 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.369 0.560 0.259- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.49 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.01 70 0.636 0.355 0.672- 29 1.01 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207704670 0.528231560 0.314033670 0.259631280 0.398049490 0.265255230 0.129445340 0.457020260 0.215284530 0.652556270 0.637637160 0.498618900 0.556109500 0.579914140 0.500232940 0.602578100 0.774708760 0.498495110 0.261626100 0.491223410 0.272249440 0.161021490 0.536705460 0.233037160 0.353109400 0.540461780 0.348367280 0.442163550 0.475892720 0.348844090 0.367439920 0.423345590 0.472736030 0.613098570 0.573824900 0.450790730 0.650170800 0.724273180 0.453751240 0.643329350 0.421153360 0.447122920 0.578442470 0.319682490 0.376667450 0.573218620 0.365558390 0.571485010 0.274169320 0.524197920 0.174339540 0.301615300 0.511502160 0.343086750 0.185522490 0.562547020 0.138759120 0.125697410 0.597848170 0.260073810 0.610584930 0.582099490 0.341139880 0.632828280 0.499064870 0.475027190 0.645999070 0.713436540 0.343264100 0.697775170 0.765650360 0.469455540 0.387816520 0.477531650 0.389992220 0.338295690 0.461101950 0.558132000 0.463969920 0.555711100 0.354752310 0.598017930 0.368993660 0.465391730 0.608624220 0.384434900 0.658706530 0.613378020 0.257062650 0.339320900 0.196083740 0.499629230 0.372502160 0.215554870 0.579079020 0.338155760 0.248694260 0.544473980 0.143624570 0.254476970 0.375026960 0.331069860 0.291352740 0.379014030 0.238490650 0.232864370 0.380983040 0.220532960 0.102935910 0.463243850 0.165230260 0.113900420 0.439302500 0.277477570 0.151843390 0.417193920 0.191688080 0.166996270 0.585657420 0.095610230 0.097292680 0.585476890 0.286058220 0.369491580 0.560473120 0.258509360 0.351947420 0.599328710 0.409420360 0.466270200 0.423606620 0.401553650 0.444336190 0.458503940 0.252093070 0.335982530 0.374180480 0.432421080 0.406922600 0.389066400 0.511965510 0.306690420 0.477610520 0.547150200 0.354288660 0.491563680 0.602095850 0.487096010 0.570543630 0.309186590 0.469733810 0.577884760 0.414696380 0.648391940 0.639131330 0.571693780 0.686620140 0.618903020 0.486157570 0.623018970 0.624361030 0.319223060 0.556151260 0.570068060 0.572365120 0.534243730 0.542775360 0.468366820 0.541553690 0.629794920 0.489069800 0.601802930 0.825127380 0.469086620 0.604615980 0.780243390 0.571439310 0.570500260 0.750564170 0.483325370 0.653887230 0.750888820 0.305280600 0.698102350 0.800679630 0.514064720 0.654849930 0.416102220 0.350421440 0.682526660 0.400787260 0.501964960 0.536646140 0.287791990 0.409601370 0.570253080 0.362603620 0.297185760 0.536090390 0.414979040 0.578072950 0.556153600 0.296142770 0.583489230 0.615071530 0.432961460 0.673585120 0.635520280 0.355352960 0.671822610 0.638029060 0.268121240 0.295083110 0.622954010 0.219215480 0.380563090 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) 0.20770467 0.52823156 0.31403367 0.25963128 0.39804949 0.26525523 0.12944534 0.45702026 0.21528453 0.65255627 0.63763716 0.49861890 0.55610950 0.57991414 0.50023294 0.60257810 0.77470876 0.49849511 0.26162610 0.49122341 0.27224944 0.16102149 0.53670546 0.23303716 0.35310940 0.54046178 0.34836728 0.44216355 0.47589272 0.34884409 0.36743992 0.42334559 0.47273603 0.61309857 0.57382490 0.45079073 0.65017080 0.72427318 0.45375124 0.64332935 0.42115336 0.44712292 0.57844247 0.31968249 0.37666745 0.57321862 0.36555839 0.57148501 0.27416932 0.52419792 0.17433954 0.30161530 0.51150216 0.34308675 0.18552249 0.56254702 0.13875912 0.12569741 0.59784817 0.26007381 0.61058493 0.58209949 0.34113988 0.63282828 0.49906487 0.47502719 0.64599907 0.71343654 0.34326410 0.69777517 0.76565036 0.46945554 0.38781652 0.47753165 0.38999222 0.33829569 0.46110195 0.55813200 0.46396992 0.55571110 0.35475231 0.59801793 0.36899366 0.46539173 0.60862422 0.38443490 0.65870653 0.61337802 0.25706265 0.33932090 0.19608374 0.49962923 0.37250216 0.21555487 0.57907902 0.33815576 0.24869426 0.54447398 0.14362457 0.25447697 0.37502696 0.33106986 0.29135274 0.37901403 0.23849065 0.23286437 0.38098304 0.22053296 0.10293591 0.46324385 0.16523026 0.11390042 0.43930250 0.27747757 0.15184339 0.41719392 0.19168808 0.16699627 0.58565742 0.09561023 0.09729268 0.58547689 0.28605822 0.36949158 0.56047312 0.25850936 0.35194742 0.59932871 0.40942036 0.46627020 0.42360662 0.40155365 0.44433619 0.45850394 0.25209307 0.33598253 0.37418048 0.43242108 0.40692260 0.38906640 0.51196551 0.30669042 0.47761052 0.54715020 0.35428866 0.49156368 0.60209585 0.48709601 0.57054363 0.30918659 0.46973381 0.57788476 0.41469638 0.64839194 0.63913133 0.57169378 0.68662014 0.61890302 0.48615757 0.62301897 0.62436103 0.31922306 0.55615126 0.57006806 0.57236512 0.53424373 0.54277536 0.46836682 0.54155369 0.62979492 0.48906980 0.60180293 0.82512738 0.46908662 0.60461598 0.78024339 0.57143931 0.57050026 0.75056417 0.48332537 0.65388723 0.75088882 0.30528060 0.69810235 0.80067963 0.51406472 0.65484993 0.41610222 0.35042144 0.68252666 0.40078726 0.50196496 0.53664614 0.28779199 0.40960137 0.57025308 0.36260362 0.29718576 0.53609039 0.41497904 0.57807295 0.55615360 0.29614277 0.58348923 0.61507153 0.43296146 0.67358512 0.63552028 0.35535296 0.67182261 0.63802906 0.26812124 0.29508311 0.62295401 0.21921548 0.38056309 position of ions in cartesian coordinates (Angst): 6.23114010 10.56463120 4.71050505 7.78893840 7.96098980 3.97882845 3.88336020 9.14040520 3.22926795 19.57668810 12.75274320 7.47928350 16.68328500 11.59828280 7.50349410 18.07734300 15.49417520 7.47742665 7.84878300 9.82446820 4.08374160 4.83064470 10.73410920 3.49555740 10.59328200 10.80923560 5.22550920 13.26490650 9.51785440 5.23266135 11.02319760 8.46691180 7.09104045 18.39295710 11.47649800 6.76186095 19.50512400 14.48546360 6.80626860 19.29988050 8.42306720 6.70684380 17.35327410 6.39364980 5.65001175 17.19655860 7.31116780 8.57227515 8.22507960 10.48395840 2.61509310 9.04845900 10.23004320 5.14630125 5.56567470 11.25094040 2.08138680 3.77092230 11.95696340 3.90110715 18.31754790 11.64198980 5.11709820 18.98484840 9.98129740 7.12540785 19.37997210 14.26873080 5.14896150 20.93325510 15.31300720 7.04183310 11.63449560 9.55063300 5.84988330 10.14887070 9.22203900 8.37198000 13.91909760 11.11422200 5.32128465 17.94053790 7.37987320 6.98087595 18.25872660 7.68869800 9.88059795 18.40134060 5.14125300 5.08981350 5.88251220 9.99258460 5.58753240 6.46664610 11.58158040 5.07233640 7.46082780 10.88947960 2.15436855 7.63430910 7.50053920 4.96604790 8.74058220 7.58028060 3.57735975 6.98593110 7.61966080 3.30799440 3.08807730 9.26487700 2.47845390 3.41701260 8.78605000 4.16216355 4.55530170 8.34387840 2.87532120 5.00988810 11.71314840 1.43415345 2.91878040 11.70953780 4.29087330 11.08474740 11.20946240 3.87764040 10.55842260 11.98657420 6.14130540 13.98810600 8.47213240 6.02330475 13.33008570 9.17007880 3.78139605 10.07947590 7.48360960 6.48631620 12.20767800 7.78132800 7.67948265 9.20071260 9.55221040 8.20725300 10.62865980 9.83127360 9.03143775 14.61288030 11.41087260 4.63779885 14.09201430 11.55769520 6.22044570 19.45175820 12.78262660 8.57540670 20.59860420 12.37806040 7.29236355 18.69056910 12.48722060 4.78834590 16.68453780 11.40136120 8.58547680 16.02731190 10.85550720 7.02550230 16.24661070 12.59589840 7.33604700 18.05408790 16.50254760 7.03629930 18.13847940 15.60486780 8.57158965 17.11500780 15.01128340 7.24988055 19.61661690 15.01777640 4.57920900 20.94307050 16.01359260 7.71097080 19.64549790 8.32204440 5.25632160 20.47579980 8.01574520 7.52947440 16.09938420 5.75583980 6.14402055 17.10759240 7.25207240 4.45778640 16.08271170 8.29958080 8.67109425 16.68460800 5.92285540 8.75233845 18.45214590 8.65922920 10.10377680 19.06560840 7.10705920 10.07733915 19.14087180 5.36242480 4.42624665 18.68862030 4.38430960 5.70844635 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2384 Maximum index for augmentation-charges 1421 (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) : 0.1448870E+04 (-0.4419527E+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 = 14193.31582429 -Hartree energ DENC = -19711.48353233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84990417 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00163505 eigenvalues EBANDS = -1102.66334685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.87043652 eV energy without entropy = 1448.86880147 energy(sigma->0) = 1448.86989150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224147E+04 (-0.1148334E+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 = 14193.31582429 -Hartree energ DENC = -19711.48353233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84990417 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03638582 eigenvalues EBANDS = -2326.84506893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.72346521 eV energy without entropy = 224.68707939 energy(sigma->0) = 224.71133660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872004E+03 (-0.5835969E+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 = 14193.31582429 -Hartree energ DENC = -19711.48353233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84990417 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02616551 eigenvalues EBANDS = -2914.03520520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.47689137 eV energy without entropy = -362.50305688 energy(sigma->0) = -362.48561321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7091904E+02 (-0.7068833E+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 = 14193.31582429 -Hartree energ DENC = -19711.48353233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84990417 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937451 eigenvalues EBANDS = -2984.96745414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39593131 eV energy without entropy = -433.43530582 energy(sigma->0) = -433.40905615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590291E+01 (-0.1587582E+01) number of electron 184.0000008 magnetization augmentation part 8.2860702 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -19711.48353233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84990417 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03954518 eigenvalues EBANDS = -2986.55791538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98622188 eV energy without entropy = -435.02576707 energy(sigma->0) = -434.99940361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4593583E+02 (-0.1479389E+02) number of electron 184.0000010 magnetization augmentation part 6.3931296 magnetization Broyden mixing: rms(total) = 0.20807E+01 rms(broyden)= 0.20799E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20140.04711336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15035112 PAW double counting = 10121.57302658 -9976.08102159 entropy T*S EENTRO = 0.05253433 eigenvalues EBANDS = -2532.25570142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05039445 eV energy without entropy = -389.10292878 energy(sigma->0) = -389.06790589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3445127E+01 (-0.1370133E+01) number of electron 184.0000009 magnetization augmentation part 6.0998621 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20283.08272295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36010712 PAW double counting = 15017.19011526 -14872.42023122 entropy T*S EENTRO = 0.03230205 eigenvalues EBANDS = -2393.24236768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60526754 eV energy without entropy = -385.63756959 energy(sigma->0) = -385.61603489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1474544E+01 (-0.2053114E+00) number of electron 184.0000009 magnetization augmentation part 6.1952966 magnetization Broyden mixing: rms(total) = 0.43207E+00 rms(broyden)= 0.43201E+00 rms(prec ) = 0.45130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2644 1.0721 1.0721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20355.91525738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32305453 PAW double counting = 17228.30002234 -17083.73854843 entropy T*S EENTRO = 0.05007951 eigenvalues EBANDS = -2322.70760415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13072370 eV energy without entropy = -384.18080321 energy(sigma->0) = -384.14741687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5524536E+00 (-0.9681674E-01) number of electron 184.0000008 magnetization augmentation part 6.1690424 magnetization Broyden mixing: rms(total) = 0.12070E+00 rms(broyden)= 0.12052E+00 rms(prec ) = 0.14037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3128 2.3195 1.0529 1.0529 0.8259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20438.52934551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49417075 PAW double counting = 18907.96141457 -18763.70487981 entropy T*S EENTRO = 0.04098566 eigenvalues EBANDS = -2243.39814571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57827015 eV energy without entropy = -383.61925581 energy(sigma->0) = -383.59193203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5790744E-01 (-0.2917730E-01) number of electron 184.0000009 magnetization augmentation part 6.1571860 magnetization Broyden mixing: rms(total) = 0.11373E+00 rms(broyden)= 0.11356E+00 rms(prec ) = 0.13184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 2.2783 1.2109 0.9338 0.9338 0.4863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20456.58866517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01809502 PAW double counting = 19001.74426888 -18857.46825506 entropy T*S EENTRO = 0.04768351 eigenvalues EBANDS = -2225.83101978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52036270 eV energy without entropy = -383.56804621 energy(sigma->0) = -383.53625720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2764967E-01 (-0.8741862E-02) number of electron 184.0000008 magnetization augmentation part 6.1581904 magnetization Broyden mixing: rms(total) = 0.81920E-01 rms(broyden)= 0.81661E-01 rms(prec ) = 0.98348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 2.2363 1.4090 1.0523 1.0523 0.8176 0.3165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20464.03554243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11238323 PAW double counting = 18981.45866613 -18837.14696749 entropy T*S EENTRO = 0.05378825 eigenvalues EBANDS = -2218.49257061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49271303 eV energy without entropy = -383.54650128 energy(sigma->0) = -383.51064245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2287110E-01 (-0.3804484E-02) number of electron 184.0000009 magnetization augmentation part 6.1574903 magnetization Broyden mixing: rms(total) = 0.76095E-01 rms(broyden)= 0.75950E-01 rms(prec ) = 0.89846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 2.1216 1.8031 1.0604 1.0604 0.6964 0.6964 0.3401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20478.33019424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37059840 PAW double counting = 18980.67117643 -18836.31089523 entropy T*S EENTRO = 0.05218984 eigenvalues EBANDS = -2204.48024703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46984193 eV energy without entropy = -383.52203177 energy(sigma->0) = -383.48723854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.8495059E-02 (-0.7749058E-02) number of electron 184.0000008 magnetization augmentation part 6.1536254 magnetization Broyden mixing: rms(total) = 0.63131E-01 rms(broyden)= 0.62887E-01 rms(prec ) = 0.76043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 2.3622 2.3622 1.1261 1.1261 0.9326 0.5914 0.5914 0.3154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20487.50779545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53906013 PAW double counting = 18974.75592666 -18830.37577729 entropy T*S EENTRO = 0.05141246 eigenvalues EBANDS = -2195.48170328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46134687 eV energy without entropy = -383.51275934 energy(sigma->0) = -383.47848436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1693382E-01 (-0.4364883E-02) number of electron 184.0000008 magnetization augmentation part 6.1523639 magnetization Broyden mixing: rms(total) = 0.26659E-01 rms(broyden)= 0.26418E-01 rms(prec ) = 0.37127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2035 2.6468 2.6468 1.0929 1.0929 0.9601 0.9601 0.5597 0.5597 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20507.03541757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85488845 PAW double counting = 18963.34382919 -18818.91559617 entropy T*S EENTRO = 0.04989157 eigenvalues EBANDS = -2176.29953841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44441305 eV energy without entropy = -383.49430462 energy(sigma->0) = -383.46104357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6147947E-03 (-0.1310144E-02) number of electron 184.0000008 magnetization augmentation part 6.1504062 magnetization Broyden mixing: rms(total) = 0.18441E-01 rms(broyden)= 0.18404E-01 rms(prec ) = 0.26073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2068 3.0903 2.5405 1.1282 1.1282 0.9720 0.9040 0.9040 0.5447 0.5447 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20519.78291351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03987906 PAW double counting = 18950.80158716 -18806.35591887 entropy T*S EENTRO = 0.04950047 eigenvalues EBANDS = -2163.75469205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44502784 eV energy without entropy = -383.49452831 energy(sigma->0) = -383.46152800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5889732E-02 (-0.4096917E-03) number of electron 184.0000008 magnetization augmentation part 6.1493263 magnetization Broyden mixing: rms(total) = 0.13922E-01 rms(broyden)= 0.13902E-01 rms(prec ) = 0.19726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 3.4061 2.5159 1.2067 1.2067 1.0057 1.0057 1.0302 0.5490 0.5490 0.5488 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20527.75776761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11540571 PAW double counting = 18933.47361616 -18789.01862473 entropy T*S EENTRO = 0.04986891 eigenvalues EBANDS = -2155.87094590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45091758 eV energy without entropy = -383.50078649 energy(sigma->0) = -383.46754055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8543350E-02 (-0.1642024E-03) number of electron 184.0000008 magnetization augmentation part 6.1491283 magnetization Broyden mixing: rms(total) = 0.12180E-01 rms(broyden)= 0.12163E-01 rms(prec ) = 0.16159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 4.0870 2.4555 2.1501 1.1344 1.1344 0.9941 0.9941 0.9375 0.5483 0.5483 0.3116 0.4736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20534.81211759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16504007 PAW double counting = 18918.68136461 -18774.22024972 entropy T*S EENTRO = 0.04931460 eigenvalues EBANDS = -2148.88034278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45946093 eV energy without entropy = -383.50877553 energy(sigma->0) = -383.47589913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1146356E-01 (-0.2809444E-03) number of electron 184.0000008 magnetization augmentation part 6.1484133 magnetization Broyden mixing: rms(total) = 0.81764E-02 rms(broyden)= 0.81336E-02 rms(prec ) = 0.10276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 4.8784 2.5719 2.3033 1.2275 1.0733 1.0733 0.9151 0.9151 0.8544 0.5509 0.5509 0.3117 0.4503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20543.01755055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21967883 PAW double counting = 18910.64612893 -18766.18436148 entropy T*S EENTRO = 0.04988296 eigenvalues EBANDS = -2140.74223306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47092448 eV energy without entropy = -383.52080745 energy(sigma->0) = -383.48755214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6269350E-02 (-0.1060786E-03) number of electron 184.0000008 magnetization augmentation part 6.1489884 magnetization Broyden mixing: rms(total) = 0.50440E-02 rms(broyden)= 0.50352E-02 rms(prec ) = 0.64331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 4.9723 2.4282 2.4282 1.3333 1.1304 1.1304 0.9762 0.9762 0.7902 0.7902 0.5509 0.5509 0.3117 0.4428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20546.19512126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22695025 PAW double counting = 18906.45343350 -18761.98974310 entropy T*S EENTRO = 0.04963624 eigenvalues EBANDS = -2137.57987936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47719383 eV energy without entropy = -383.52683007 energy(sigma->0) = -383.49373925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7553775E-02 (-0.5709029E-04) number of electron 184.0000008 magnetization augmentation part 6.1484344 magnetization Broyden mixing: rms(total) = 0.34157E-02 rms(broyden)= 0.34142E-02 rms(prec ) = 0.45311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 6.1445 2.9489 2.4610 1.3974 1.3309 1.3309 0.9918 0.9918 0.8675 0.8675 0.7643 0.5507 0.5507 0.3117 0.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20547.52814536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22577356 PAW double counting = 18914.62078711 -18770.15854922 entropy T*S EENTRO = 0.04961335 eigenvalues EBANDS = -2136.25175694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48474761 eV energy without entropy = -383.53436096 energy(sigma->0) = -383.50128539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6142931E-02 (-0.3018361E-04) number of electron 184.0000008 magnetization augmentation part 6.1483464 magnetization Broyden mixing: rms(total) = 0.27882E-02 rms(broyden)= 0.27846E-02 rms(prec ) = 0.34438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 6.8077 3.2486 2.3688 2.1141 1.1727 1.1727 0.9495 0.9495 0.9573 0.9573 0.8220 0.8220 0.5506 0.5506 0.3117 0.4469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20549.42588276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22327294 PAW double counting = 18918.68092391 -18774.21805304 entropy T*S EENTRO = 0.04977028 eigenvalues EBANDS = -2134.35845175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49089054 eV energy without entropy = -383.54066082 energy(sigma->0) = -383.50748063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3697034E-02 (-0.2095460E-04) number of electron 184.0000008 magnetization augmentation part 6.1484858 magnetization Broyden mixing: rms(total) = 0.13631E-02 rms(broyden)= 0.13568E-02 rms(prec ) = 0.17831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 7.2241 3.3334 2.3037 2.3037 1.1607 1.1607 1.1109 1.1109 0.8593 0.8593 0.8647 0.8558 0.8558 0.5507 0.5507 0.3117 0.4469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20549.94997782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21706469 PAW double counting = 18920.58778873 -18776.12366881 entropy T*S EENTRO = 0.04975187 eigenvalues EBANDS = -2133.83307612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49458757 eV energy without entropy = -383.54433944 energy(sigma->0) = -383.51117153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1710689E-02 (-0.6107686E-05) number of electron 184.0000008 magnetization augmentation part 6.1484029 magnetization Broyden mixing: rms(total) = 0.12850E-02 rms(broyden)= 0.12833E-02 rms(prec ) = 0.15809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5649 7.5803 3.6919 2.3907 2.3907 1.3961 1.1837 1.1837 1.0475 1.0475 0.9772 0.9772 0.8372 0.8025 0.8025 0.5507 0.5507 0.3117 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.12153281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21469443 PAW double counting = 18920.45852677 -18775.99405522 entropy T*S EENTRO = 0.04971990 eigenvalues EBANDS = -2133.66118122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49629826 eV energy without entropy = -383.54601816 energy(sigma->0) = -383.51287156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1564004E-02 (-0.6261748E-05) number of electron 184.0000008 magnetization augmentation part 6.1483775 magnetization Broyden mixing: rms(total) = 0.72273E-03 rms(broyden)= 0.72229E-03 rms(prec ) = 0.93155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6448 8.0495 4.5577 2.5383 2.5383 1.7417 1.2036 1.2036 1.0659 1.0659 0.9746 0.9746 0.9071 0.9071 0.8317 0.8317 0.5507 0.5507 0.3117 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.22810353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21147695 PAW double counting = 18920.91662467 -18776.45229979 entropy T*S EENTRO = 0.04970125 eigenvalues EBANDS = -2133.55279171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49786227 eV energy without entropy = -383.54756352 energy(sigma->0) = -383.51442935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9460349E-03 (-0.5229528E-05) number of electron 184.0000008 magnetization augmentation part 6.1483481 magnetization Broyden mixing: rms(total) = 0.68688E-03 rms(broyden)= 0.68528E-03 rms(prec ) = 0.78474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6693 8.1675 5.0501 2.6303 2.6303 1.6089 1.6089 1.1005 1.1005 1.1044 1.0948 1.0948 0.8435 0.9081 0.9081 0.8375 0.8375 0.5507 0.5507 0.3117 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.29614548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20982975 PAW double counting = 18920.95131986 -18776.48723477 entropy T*S EENTRO = 0.04972411 eigenvalues EBANDS = -2133.48383167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49880830 eV energy without entropy = -383.54853241 energy(sigma->0) = -383.51538300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2852597E-03 (-0.7271623E-06) number of electron 184.0000008 magnetization augmentation part 6.1483263 magnetization Broyden mixing: rms(total) = 0.32797E-03 rms(broyden)= 0.32650E-03 rms(prec ) = 0.41253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7083 8.4693 5.2154 3.0506 2.5807 2.1122 1.3750 1.1535 1.1535 1.2401 1.2401 1.1040 0.9446 0.9446 0.8822 0.8822 0.8335 0.8335 0.5507 0.5507 0.3117 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.30880367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20924711 PAW double counting = 18920.45408974 -18775.99001417 entropy T*S EENTRO = 0.04971946 eigenvalues EBANDS = -2133.47086192 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49909356 eV energy without entropy = -383.54881302 energy(sigma->0) = -383.51566671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2011660E-03 (-0.9630259E-06) number of electron 184.0000008 magnetization augmentation part 6.1483597 magnetization Broyden mixing: rms(total) = 0.40584E-03 rms(broyden)= 0.40521E-03 rms(prec ) = 0.43999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7042 8.5340 5.5687 3.0956 2.4938 2.2033 2.0093 1.0594 1.0594 1.2053 1.2053 1.0595 1.0595 0.5507 0.5507 0.8895 0.8895 0.8386 0.8386 0.8116 0.8116 0.3117 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.34569217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20951553 PAW double counting = 18919.82014078 -18775.35600831 entropy T*S EENTRO = 0.04972672 eigenvalues EBANDS = -2133.43450717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49929473 eV energy without entropy = -383.54902145 energy(sigma->0) = -383.51587030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5499583E-04 (-0.2156587E-06) number of electron 184.0000008 magnetization augmentation part 6.1483595 magnetization Broyden mixing: rms(total) = 0.34234E-03 rms(broyden)= 0.34223E-03 rms(prec ) = 0.37037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7071 8.5561 5.7768 3.3376 2.3959 2.3959 2.0700 1.1132 1.1132 1.2280 1.2280 1.0551 1.0551 0.5507 0.5507 0.9339 0.9339 0.8382 0.8382 0.8538 0.8538 0.8267 0.3117 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.35547103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20953530 PAW double counting = 18920.07397217 -18775.60993076 entropy T*S EENTRO = 0.04972381 eigenvalues EBANDS = -2133.42470911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49934972 eV energy without entropy = -383.54907353 energy(sigma->0) = -383.51592433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4048195E-04 (-0.1900394E-06) number of electron 184.0000008 magnetization augmentation part 6.1483529 magnetization Broyden mixing: rms(total) = 0.14232E-03 rms(broyden)= 0.14179E-03 rms(prec ) = 0.16530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7144 8.5709 6.0446 3.4500 2.3429 2.3429 2.2320 1.1797 1.1797 1.3116 1.2073 1.1016 1.1016 1.0466 1.0466 0.5507 0.5507 0.9117 0.9117 0.8365 0.8365 0.8155 0.8155 0.3117 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.36331921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20962781 PAW double counting = 18920.18406325 -18775.72006990 entropy T*S EENTRO = 0.04972293 eigenvalues EBANDS = -2133.41694498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49939020 eV energy without entropy = -383.54911314 energy(sigma->0) = -383.51596452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2583667E-04 (-0.1747937E-06) number of electron 184.0000008 magnetization augmentation part 6.1483412 magnetization Broyden mixing: rms(total) = 0.16175E-03 rms(broyden)= 0.16154E-03 rms(prec ) = 0.17412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7445 8.6260 6.4113 3.8016 2.5819 2.5819 1.8986 1.8986 1.1495 1.1495 1.1241 1.1241 1.1424 1.1424 0.3117 0.5507 0.5507 0.9700 0.9700 0.8329 0.8329 1.0345 0.8334 0.8334 0.8136 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.36830005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20965767 PAW double counting = 18920.28938430 -18775.82538791 entropy T*S EENTRO = 0.04971964 eigenvalues EBANDS = -2133.41201958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49941604 eV energy without entropy = -383.54913568 energy(sigma->0) = -383.51598925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1603159E-04 (-0.6255871E-07) number of electron 184.0000008 magnetization augmentation part 6.1483399 magnetization Broyden mixing: rms(total) = 0.13820E-03 rms(broyden)= 0.13818E-03 rms(prec ) = 0.14926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7884 8.8195 6.6549 4.3909 2.8160 2.4661 2.0133 2.0133 1.2973 1.2973 1.1203 1.1203 1.2272 1.1687 1.1687 0.3117 0.5507 0.5507 0.9327 0.9327 0.8371 0.8371 0.4468 0.9516 0.9516 0.8524 0.7711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.37380309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20967573 PAW double counting = 18920.25202928 -18775.78800899 entropy T*S EENTRO = 0.04972112 eigenvalues EBANDS = -2133.40657600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49943207 eV energy without entropy = -383.54915319 energy(sigma->0) = -383.51600578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1130483E-04 (-0.8162592E-07) number of electron 184.0000008 magnetization augmentation part 6.1483539 magnetization Broyden mixing: rms(total) = 0.73532E-04 rms(broyden)= 0.73361E-04 rms(prec ) = 0.78855E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7422 8.8282 6.6971 4.4653 2.8296 2.4364 2.0256 2.0256 1.2595 1.2595 1.3675 0.3117 0.5507 0.5507 1.0654 1.0654 1.1531 1.1531 1.0678 0.8359 0.8359 0.9340 0.9340 0.8602 0.8602 0.7886 0.4468 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.37630705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20953067 PAW double counting = 18920.14611912 -18775.68203250 entropy T*S EENTRO = 0.04972318 eigenvalues EBANDS = -2133.40400669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49944338 eV energy without entropy = -383.54916656 energy(sigma->0) = -383.51601777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2174795E-05 (-0.2276255E-07) number of electron 184.0000008 magnetization augmentation part 6.1483539 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.31582429 -Hartree energ DENC = -20550.37741672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20955958 PAW double counting = 18920.16150526 -18775.69742682 entropy T*S EENTRO = 0.04972258 eigenvalues EBANDS = -2133.40291932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49944555 eV energy without entropy = -383.54916813 energy(sigma->0) = -383.51601974 -------------------------------------------------------------------------------------------------------- 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 -57.5826 2 -57.4197 3 -57.9668 4 -57.6523 5 -57.5704 6 -58.0307 7 -93.0636 8 -93.5209 9 -93.0545 10 -92.7901 11 -92.7721 12 -93.1817 13 -93.5816 14 -93.1327 15 -92.8282 16 -92.8021 17 -79.3648 18 -79.7126 19 -80.4309 20 -80.2426 21 -79.5201 22 -79.8083 23 -80.5056 24 -80.2995 25 -71.9792 26 -72.2247 27 -72.2474 28 -71.9401 29 -72.1557 30 -72.3295 31 -41.7006 32 -41.6050 33 -43.4099 34 -41.2170 35 -41.1718 36 -41.2781 37 -41.7648 38 -41.7989 39 -41.7328 40 -44.7535 41 -44.6854 42 -39.7556 43 -39.7333 44 -39.7029 45 -39.7645 46 -39.7196 47 -39.7998 48 -42.9210 49 -42.9333 50 -42.9078 51 -42.9663 52 -41.7721 53 -41.6856 54 -43.5524 55 -41.3907 56 -41.3302 57 -41.4722 58 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-5.8942 2.00001 89 -5.3952 2.05857 90 -5.3852 2.04944 91 -5.3480 1.98521 92 -5.3223 1.90677 93 -0.8350 -0.00000 94 -0.7630 -0.00000 95 -0.3734 -0.00000 96 -0.3255 -0.00000 97 -0.2011 -0.00000 98 -0.1089 -0.00000 99 -0.0503 -0.00000 100 -0.0274 -0.00000 101 0.1465 0.00000 102 0.2461 0.00000 103 0.2855 0.00000 104 0.3405 0.00000 105 0.3804 0.00000 106 0.4070 0.00000 107 0.5187 0.00000 108 0.5286 0.00000 109 0.5519 0.00000 110 0.6098 0.00000 111 0.6420 0.00000 112 0.6643 0.00000 113 0.6774 0.00000 114 0.7029 0.00000 115 0.7521 0.00000 116 0.7739 0.00000 117 0.8027 0.00000 118 0.8195 0.00000 119 0.8352 0.00000 120 0.8516 0.00000 121 0.9070 0.00000 122 0.9230 0.00000 123 0.9267 0.00000 124 1.0465 0.00000 125 1.0558 0.00000 126 1.0840 0.00000 127 1.0955 0.00000 128 1.1153 0.00000 129 1.1597 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.248 -3.070 0.101 0.202 -0.039 0.015 0.031 -0.006 -3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -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 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -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 5021.49461 3841.41726 5330.39111 625.64933 -454.55824 1360.08661 Hartree 7006.14021 5972.80223 7571.43746 527.28105 -382.03847 1313.74391 E(xc) -723.83556 -724.09978 -723.90480 0.27639 -0.29476 -0.07745 Local -14019.22035-11803.09627-14869.16472 -1145.26617 814.93159 -2675.85425 n-local -65.37893 -62.99075 -64.68348 -0.07256 -0.34520 -1.48931 augment 10.96499 10.20065 10.07607 -0.35052 1.46681 -0.04421 Kinetic 2746.19411 2742.10094 2721.81873 -7.37316 20.77076 3.67689 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8781910 -10.9029755 -11.2668784 0.1443563 -0.0675257 0.0421917 in kB -1.9365323 -1.9409445 -2.0057263 0.0256983 -0.0120209 0.0075110 external PRESSURE = -1.9610677 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 ----------------------------------------------------------------------------------------------- 0.963E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 -.393E-04 0.191E-04 0.246E-04 0.552E+02 0.183E+03 0.275E+02 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-.311E-04 -.280E+02 -.582E+02 -.550E+02 0.293E+02 0.652E+02 0.567E+02 -.131E+01 -.693E+01 -.168E+01 -.174E-05 -.177E-04 -.237E-04 -.757E+02 0.574E+02 -.448E+02 0.816E+02 -.617E+02 0.464E+02 -.572E+01 0.420E+01 -.149E+01 -.113E-04 0.147E-04 -.350E-04 -.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.694E+02 -.515E+01 -.153E+01 0.476E+01 0.261E-04 0.383E-04 -.287E-05 -.350E+02 0.831E+02 -.330E+02 0.369E+02 -.884E+02 0.372E+02 -.194E+01 0.537E+01 -.429E+01 0.752E-05 0.102E-04 0.330E-04 ----------------------------------------------------------------------------------------------- 0.396E+02 -.589E+02 -.323E+02 0.135E-12 -.426E-13 0.000E+00 -.396E+02 0.589E+02 0.323E+02 0.959E-03 0.590E-03 -.289E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23114 10.56463 4.71051 0.006843 0.000117 -0.003617 7.78894 7.96099 3.97883 0.002625 -0.005220 0.004338 3.88336 9.14041 3.22927 0.003273 0.001555 0.000299 19.57669 12.75274 7.47928 0.007052 0.011784 0.000361 16.68328 11.59828 7.50349 -0.001033 0.011578 0.003335 18.07734 15.49418 7.47743 -0.002335 0.001037 -0.003378 7.84878 9.82447 4.08374 -0.020113 -0.008547 -0.019909 4.83064 10.73411 3.49556 -0.002729 0.002071 0.000398 10.59328 10.80924 5.22551 -0.020283 0.008729 0.002057 13.26491 9.51785 5.23266 0.005072 -0.005877 -0.016803 11.02320 8.46691 7.09104 0.002644 -0.019743 -0.000142 18.39296 11.47650 6.76186 0.016869 -0.019723 0.022530 19.50512 14.48546 6.80627 0.009431 -0.003468 0.002888 19.29988 8.42307 6.70684 0.019231 0.015292 0.044556 17.35327 6.39365 5.65001 -0.020559 0.063663 0.054816 17.19656 7.31117 8.57228 0.120899 0.049739 0.172649 8.22508 10.48396 2.61509 0.005795 -0.013786 -0.005474 9.04846 10.23004 5.14630 0.031666 0.012191 0.012108 5.56567 11.25094 2.08139 -0.001539 0.000517 0.000723 3.77092 11.95696 3.90111 0.001890 -0.000795 0.003582 18.31755 11.64199 5.11710 -0.010537 0.006882 0.001494 18.98485 9.98130 7.12541 0.002170 0.016375 -0.011356 19.37997 14.26873 5.14896 0.008523 0.005017 -0.005005 20.93326 15.31301 7.04183 0.001102 -0.001970 -0.007456 11.63450 9.55063 5.84988 0.000807 0.006657 -0.006987 10.14887 9.22204 8.37198 0.003997 0.011209 0.015029 13.91910 11.11422 5.32128 -0.010559 0.001871 -0.017788 17.94054 7.37987 6.98088 -0.020754 -0.042163 -0.094442 18.25873 7.68870 9.88060 -0.243240 -0.053508 -0.162067 18.40134 5.14125 5.08981 0.060170 -0.070216 0.003598 5.88251 9.99258 5.58753 0.000110 0.001999 0.002077 6.46665 11.58158 5.07234 -0.000187 -0.001228 -0.002797 7.46083 10.88948 2.15437 -0.004866 -0.001301 -0.002219 7.63431 7.50054 4.96605 -0.004845 -0.003742 0.003210 8.74058 7.58028 3.57736 -0.004222 -0.002211 0.001172 6.98593 7.61966 3.30799 -0.004059 -0.000133 -0.000946 3.08808 9.26488 2.47845 -0.001220 0.002352 -0.002577 3.41701 8.78605 4.16216 -0.002465 0.002867 -0.001990 4.55530 8.34388 2.87532 -0.004685 -0.001697 -0.000900 5.00989 11.71315 1.43415 -0.002233 0.002422 -0.000967 2.91878 11.70954 4.29087 0.003162 -0.003527 -0.000346 11.08475 11.20946 3.87764 0.003906 0.003097 0.001016 10.55842 11.98657 6.14131 -0.001574 -0.006045 0.000410 13.98811 8.47213 6.02330 -0.001376 0.003282 -0.007718 13.33009 9.17008 3.78140 -0.010329 -0.011072 0.001212 10.07948 7.48361 6.48632 0.000028 -0.000140 -0.001212 12.20768 7.78133 7.67948 -0.003041 0.001824 -0.001693 9.20071 9.55221 8.20725 -0.008076 -0.002428 -0.004771 10.62866 9.83127 9.03144 -0.007454 -0.005922 -0.007731 14.61288 11.41087 4.63780 -0.003293 -0.009454 -0.008772 14.09201 11.55770 6.22045 -0.026492 0.005850 -0.008626 19.45176 12.78263 8.57541 0.005137 0.001660 -0.001596 20.59860 12.37806 7.29236 0.013600 0.005293 -0.000442 18.69057 12.48722 4.78835 -0.003263 -0.002842 0.000726 16.68454 11.40136 8.58548 0.015812 0.006509 0.017636 16.02731 10.85551 7.02550 0.012591 -0.011499 0.018185 16.24661 12.59590 7.33605 0.007399 -0.014410 0.007925 18.05409 16.50255 7.03630 0.000676 0.004520 -0.000573 18.13848 15.60487 8.57159 0.003981 0.001708 -0.002098 17.11501 15.01128 7.24988 0.000242 -0.000039 0.000247 19.61662 15.01778 4.57921 0.001040 -0.005211 0.002595 20.94307 16.01359 7.71097 0.000769 0.013694 0.011055 19.64550 8.32204 5.25632 -0.000716 -0.002319 -0.011722 20.47580 8.01575 7.52947 -0.002200 0.000882 -0.006513 16.09938 5.75584 6.14402 0.001640 0.003151 0.001742 17.10759 7.25207 4.45779 -0.000831 0.006313 -0.002671 16.08271 8.29958 8.67109 -0.014633 -0.003020 -0.000574 16.68461 5.92286 8.75234 -0.007614 -0.018215 -0.003489 18.45215 8.65923 10.10378 0.025961 0.089350 0.022934 19.06561 7.10706 10.07734 0.112703 -0.065985 0.028293 19.14087 5.36242 4.42625 -0.022433 -0.002427 0.009291 18.68862 4.38431 5.70845 -0.023029 0.036828 -0.037118 ----------------------------------------------------------------------------------- total drift: 0.020956 -0.038155 0.016318 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4994455514 eV energy without entropy= -383.5491681298 energy(sigma->0) = -383.51601974 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 5 0.673 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.238 1.901 11 0.679 0.981 0.235 1.896 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.978 0.235 1.893 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 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 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 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 0.154 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 0.152 45 0.151 0.001 0.000 0.152 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 0.161 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 0.162 0.004 0.000 0.166 70 0.162 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 720.882 User time (sec): 649.051 System time (sec): 71.831 Elapsed time (sec): 722.883 Maximum memory used (kb): 1305424. Average memory used (kb): N/A Minor page faults: 400116 Major page faults: 0 Voluntary context switches: 13035