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 23:30:28 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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 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) 0.202494500 0.529195480 0.305677550 0.254476580 0.399033270 0.256813040 0.124274360 0.457979420 0.206923370 0.657681090 0.636627270 0.507007010 0.561079360 0.578929840 0.508182220 0.607746410 0.773755260 0.506889190 0.256418830 0.492195340 0.263838510 0.155810920 0.537675170 0.224648760 0.347906520 0.541433010 0.339859830 0.437101190 0.476924770 0.340700360 0.362277020 0.424272120 0.464307310 0.618183180 0.572829400 0.459105520 0.655341780 0.723286090 0.462153400 0.648511380 0.420195820 0.455502470 0.583591400 0.318778920 0.385118270 0.578513900 0.364680710 0.580044770 0.269052980 0.525380780 0.166062340 0.296435710 0.512437360 0.334805230 0.180316660 0.563467430 0.130376350 0.120470090 0.598831040 0.251590880 0.615938770 0.581058010 0.349454940 0.637910200 0.498035190 0.483408920 0.651053800 0.712519080 0.351684790 0.702905940 0.764655230 0.477830660 0.382665790 0.478499540 0.381520100 0.333143340 0.462102420 0.549728910 0.459071850 0.556646950 0.346860750 0.603158530 0.367989980 0.473634330 0.613697880 0.383441510 0.667075230 0.618653320 0.256084570 0.347830720 0.190899970 0.500575150 0.364133970 0.210345090 0.580012940 0.329840180 0.243506630 0.545414500 0.135311250 0.249325600 0.376048360 0.322659840 0.286201620 0.379997500 0.230043010 0.227708420 0.381917160 0.212134110 0.097755890 0.464148260 0.156868310 0.108741240 0.440211440 0.269108260 0.146686940 0.418162470 0.183300270 0.161832440 0.586594520 0.087189970 0.092092010 0.586472810 0.277651970 0.364287570 0.561364180 0.250033860 0.346769440 0.600225040 0.400935420 0.461086780 0.424528460 0.393265560 0.439190860 0.459622380 0.243916330 0.330783270 0.375131330 0.424065430 0.401729630 0.390044880 0.503625840 0.301519350 0.478583090 0.538803670 0.349140200 0.492484070 0.593730870 0.481912700 0.571595210 0.300893740 0.464910370 0.578825790 0.406812610 0.653555380 0.638178820 0.580111520 0.691741930 0.617856700 0.494575700 0.628224710 0.623449300 0.327625840 0.561243500 0.568979870 0.580290690 0.539005740 0.541997930 0.476376010 0.546656670 0.628890470 0.497319040 0.606989350 0.824163630 0.477498970 0.609800830 0.779255060 0.579836110 0.575674160 0.749567660 0.491688770 0.659059450 0.749927560 0.313735810 0.703290460 0.799681880 0.522447470 0.660048560 0.415112810 0.358743300 0.687695450 0.399784080 0.510298500 0.541846780 0.286778470 0.417958290 0.575451160 0.361637350 0.305502640 0.541302560 0.414068610 0.586293650 0.561296770 0.295244410 0.591803830 0.620288210 0.432034570 0.681993910 0.640731090 0.354333810 0.680160670 0.643269480 0.267148390 0.303542480 0.628196270 0.218311060 0.389044730 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) 0.20249450 0.52919548 0.30567755 0.25447658 0.39903327 0.25681304 0.12427436 0.45797942 0.20692337 0.65768109 0.63662727 0.50700701 0.56107936 0.57892984 0.50818222 0.60774641 0.77375526 0.50688919 0.25641883 0.49219534 0.26383851 0.15581092 0.53767517 0.22464876 0.34790652 0.54143301 0.33985983 0.43710119 0.47692477 0.34070036 0.36227702 0.42427212 0.46430731 0.61818318 0.57282940 0.45910552 0.65534178 0.72328609 0.46215340 0.64851138 0.42019582 0.45550247 0.58359140 0.31877892 0.38511827 0.57851390 0.36468071 0.58004477 0.26905298 0.52538078 0.16606234 0.29643571 0.51243736 0.33480523 0.18031666 0.56346743 0.13037635 0.12047009 0.59883104 0.25159088 0.61593877 0.58105801 0.34945494 0.63791020 0.49803519 0.48340892 0.65105380 0.71251908 0.35168479 0.70290594 0.76465523 0.47783066 0.38266579 0.47849954 0.38152010 0.33314334 0.46210242 0.54972891 0.45907185 0.55664695 0.34686075 0.60315853 0.36798998 0.47363433 0.61369788 0.38344151 0.66707523 0.61865332 0.25608457 0.34783072 0.19089997 0.50057515 0.36413397 0.21034509 0.58001294 0.32984018 0.24350663 0.54541450 0.13531125 0.24932560 0.37604836 0.32265984 0.28620162 0.37999750 0.23004301 0.22770842 0.38191716 0.21213411 0.09775589 0.46414826 0.15686831 0.10874124 0.44021144 0.26910826 0.14668694 0.41816247 0.18330027 0.16183244 0.58659452 0.08718997 0.09209201 0.58647281 0.27765197 0.36428757 0.56136418 0.25003386 0.34676944 0.60022504 0.40093542 0.46108678 0.42452846 0.39326556 0.43919086 0.45962238 0.24391633 0.33078327 0.37513133 0.42406543 0.40172963 0.39004488 0.50362584 0.30151935 0.47858309 0.53880367 0.34914020 0.49248407 0.59373087 0.48191270 0.57159521 0.30089374 0.46491037 0.57882579 0.40681261 0.65355538 0.63817882 0.58011152 0.69174193 0.61785670 0.49457570 0.62822471 0.62344930 0.32762584 0.56124350 0.56897987 0.58029069 0.53900574 0.54199793 0.47637601 0.54665667 0.62889047 0.49731904 0.60698935 0.82416363 0.47749897 0.60980083 0.77925506 0.57983611 0.57567416 0.74956766 0.49168877 0.65905945 0.74992756 0.31373581 0.70329046 0.79968188 0.52244747 0.66004856 0.41511281 0.35874330 0.68769545 0.39978408 0.51029850 0.54184678 0.28677847 0.41795829 0.57545116 0.36163735 0.30550264 0.54130256 0.41406861 0.58629365 0.56129677 0.29524441 0.59180383 0.62028821 0.43203457 0.68199391 0.64073109 0.35433381 0.68016067 0.64326948 0.26714839 0.30354248 0.62819627 0.21831106 0.38904473 position of ions in cartesian coordinates (Angst): 6.07483500 10.58390960 4.58516325 7.63429740 7.98066540 3.85219560 3.72823080 9.15958840 3.10385055 19.73043270 12.73254540 7.60510515 16.83238080 11.57859680 7.62273330 18.23239230 15.47510520 7.60333785 7.69256490 9.84390680 3.95757765 4.67432760 10.75350340 3.36973140 10.43719560 10.82866020 5.09789745 13.11303570 9.53849540 5.11050540 10.86831060 8.48544240 6.96460965 18.54549540 11.45658800 6.88658280 19.66025340 14.46572180 6.93230100 19.45534140 8.40391640 6.83253705 17.50774200 6.37557840 5.77677405 17.35541700 7.29361420 8.70067155 8.07158940 10.50761560 2.49093510 8.89307130 10.24874720 5.02207845 5.40949980 11.26934860 1.95564525 3.61410270 11.97662080 3.77386320 18.47816310 11.62116020 5.24182410 19.13730600 9.96070380 7.25113380 19.53161400 14.25038160 5.27527185 21.08717820 15.29310460 7.16745990 11.47997370 9.56999080 5.72280150 9.99430020 9.24204840 8.24593365 13.77215550 11.13293900 5.20291125 18.09475590 7.35979960 7.10451495 18.41093640 7.66883020 10.00612845 18.55959960 5.12169140 5.21746080 5.72699910 10.01150300 5.46200955 6.31035270 11.60025880 4.94760270 7.30519890 10.90829000 2.02966875 7.47976800 7.52096720 4.83989760 8.58604860 7.59995000 3.45064515 6.83125260 7.63834320 3.18201165 2.93267670 9.28296520 2.35302465 3.26223720 8.80422880 4.03662390 4.40060820 8.36324940 2.74950405 4.85497320 11.73189040 1.30784955 2.76276030 11.72945620 4.16477955 10.92862710 11.22728360 3.75050790 10.40308320 12.00450080 6.01403130 13.83260340 8.49056920 5.89898340 13.17572580 9.19244760 3.65874495 9.92349810 7.50262660 6.36098145 12.05188890 7.80089760 7.55438760 9.04558050 9.57166180 8.08205505 10.47420600 9.84968140 8.90596305 14.45738100 11.43190420 4.51340610 13.94731110 11.57651580 6.10218915 19.60666140 12.76357640 8.70167280 20.75225790 12.35713400 7.41863550 18.84674130 12.46898600 4.91438760 16.83730500 11.37959740 8.70436035 16.17017220 10.83995860 7.14564015 16.39970010 12.57780940 7.45978560 18.20968050 16.48327260 7.16248455 18.29402490 15.58510120 8.69754165 17.27022480 14.99135320 7.37533155 19.77178350 14.99855120 4.70603715 21.09871380 15.99363760 7.83671205 19.80145680 8.30225620 5.38114950 20.63086350 7.99568160 7.65447750 16.25540340 5.73556940 6.26937435 17.26353480 7.23274700 4.58253960 16.23907680 8.28137220 8.79440475 16.83890310 5.90488820 8.87705745 18.60864630 8.64069140 10.22990865 19.22193270 7.08667620 10.20241005 19.29808440 5.34296780 4.55313720 18.84588810 4.36622120 5.83567095 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2377 Maximum index for augmentation-charges 1420 (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) : 0.1447270E+04 (-0.4419413E+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 = 13801.55155292 -Hartree energ DENC = -19320.14070876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72777286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02427852 eigenvalues EBANDS = -1103.74296865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.26987907 eV energy without entropy = 1447.24560055 energy(sigma->0) = 1447.26178623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223097E+04 (-0.1145929E+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 = 13801.55155292 -Hartree energ DENC = -19320.14070876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72777286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03566963 eigenvalues EBANDS = -2326.85092229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.17331653 eV energy without entropy = 224.13764691 energy(sigma->0) = 224.16142666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872654E+03 (-0.5838291E+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 = 13801.55155292 -Hartree energ DENC = -19320.14070876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72777286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03458651 eigenvalues EBANDS = -2914.11527605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09212035 eV energy without entropy = -363.12670685 energy(sigma->0) = -363.10364918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043188E+02 (-0.7015586E+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 = 13801.55155292 -Hartree energ DENC = -19320.14070876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72777286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03917036 eigenvalues EBANDS = -2984.55173914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52399958 eV energy without entropy = -433.56316994 energy(sigma->0) = -433.53705637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572160E+01 (-0.1569662E+01) number of electron 184.0000062 magnetization augmentation part 8.2866632 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42587E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -19320.14070876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72777286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940673 eigenvalues EBANDS = -2986.12413596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09616003 eV energy without entropy = -435.13556676 energy(sigma->0) = -435.10929561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599299E+02 (-0.1480781E+02) number of electron 184.0000047 magnetization augmentation part 6.3926146 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -19748.99902799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04474383 PAW double counting = 10121.64468981 -9976.15388515 entropy T*S EENTRO = 0.04805512 eigenvalues EBANDS = -2531.48100754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10317340 eV energy without entropy = -389.15122852 energy(sigma->0) = -389.11919178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474921E+01 (-0.1349293E+01) number of electron 184.0000044 magnetization augmentation part 6.0999704 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 1.2884 1.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -19891.84865026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26680705 PAW double counting = 15015.55095095 -14870.78085988 entropy T*S EENTRO = 0.02850938 eigenvalues EBANDS = -2392.63826849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62825274 eV energy without entropy = -385.65676212 energy(sigma->0) = -385.63775586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478374E+01 (-0.2078948E+00) number of electron 184.0000045 magnetization augmentation part 6.1967532 magnetization Broyden mixing: rms(total) = 0.43203E+00 rms(broyden)= 0.43195E+00 rms(prec ) = 0.45160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.2750 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -19965.00446420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25778334 PAW double counting = 17232.08383310 -17087.52371587 entropy T*S EENTRO = 0.04147736 eigenvalues EBANDS = -2321.79805128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14987904 eV energy without entropy = -384.19135640 energy(sigma->0) = -384.16370483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5439959E+00 (-0.1655985E+00) number of electron 184.0000045 magnetization augmentation part 6.1676178 magnetization Broyden mixing: rms(total) = 0.13835E+00 rms(broyden)= 0.13818E+00 rms(prec ) = 0.15730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 2.2885 1.0852 0.9262 0.9262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20047.93669090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47006205 PAW double counting = 18917.63575524 -18773.38527761 entropy T*S EENTRO = 0.02629109 eigenvalues EBANDS = -2242.20928148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60588309 eV energy without entropy = -383.63217419 energy(sigma->0) = -383.61464679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6010836E-01 (-0.4130840E-01) number of electron 184.0000045 magnetization augmentation part 6.1601155 magnetization Broyden mixing: rms(total) = 0.10180E+00 rms(broyden)= 0.10162E+00 rms(prec ) = 0.11846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 2.3087 1.1066 1.0128 0.7698 0.7698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20063.96619433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87932870 PAW double counting = 18973.55411998 -18829.27195945 entropy T*S EENTRO = 0.02904917 eigenvalues EBANDS = -2226.56337732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54577473 eV energy without entropy = -383.57482390 energy(sigma->0) = -383.55545779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3453252E-01 (-0.1443847E-01) number of electron 184.0000045 magnetization augmentation part 6.1556834 magnetization Broyden mixing: rms(total) = 0.87690E-01 rms(broyden)= 0.87551E-01 rms(prec ) = 0.10479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 2.2461 1.3385 1.1082 1.1082 0.9107 0.4328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20073.44493363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09748899 PAW double counting = 18999.54917200 -18855.24203685 entropy T*S EENTRO = 0.04149423 eigenvalues EBANDS = -2217.30568547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51124222 eV energy without entropy = -383.55273645 energy(sigma->0) = -383.52507363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1765817E-01 (-0.1978477E-01) number of electron 184.0000045 magnetization augmentation part 6.1585205 magnetization Broyden mixing: rms(total) = 0.89537E-01 rms(broyden)= 0.89293E-01 rms(prec ) = 0.10269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 1.9857 1.9857 1.0639 1.0639 0.7607 0.7607 0.3637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20088.86525056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33766448 PAW double counting = 18982.59906397 -18838.23223937 entropy T*S EENTRO = 0.04395181 eigenvalues EBANDS = -2202.17003289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49358405 eV energy without entropy = -383.53753586 energy(sigma->0) = -383.50823465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1449470E-01 (-0.1817293E-01) number of electron 184.0000045 magnetization augmentation part 6.1540308 magnetization Broyden mixing: rms(total) = 0.74428E-01 rms(broyden)= 0.74145E-01 rms(prec ) = 0.87339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 2.1357 2.1357 1.0805 1.0805 0.8228 0.8228 0.4186 0.4186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20098.57983770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51478764 PAW double counting = 18972.41445104 -18828.02453569 entropy T*S EENTRO = 0.04571178 eigenvalues EBANDS = -2192.64292493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47908935 eV energy without entropy = -383.52480113 energy(sigma->0) = -383.49432661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1441424E-01 (-0.7311079E-02) number of electron 184.0000045 magnetization augmentation part 6.1526405 magnetization Broyden mixing: rms(total) = 0.39902E-01 rms(broyden)= 0.39712E-01 rms(prec ) = 0.50232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 2.5773 2.5773 1.0951 1.0951 0.9380 0.9380 0.8467 0.3976 0.3976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20109.64576896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70052397 PAW double counting = 18967.05628122 -18822.64230138 entropy T*S EENTRO = 0.04402336 eigenvalues EBANDS = -2181.77069183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46467511 eV energy without entropy = -383.50869847 energy(sigma->0) = -383.47934956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2000395E-02 (-0.2247978E-02) number of electron 184.0000045 magnetization augmentation part 6.1502668 magnetization Broyden mixing: rms(total) = 0.35870E-01 rms(broyden)= 0.35733E-01 rms(prec ) = 0.42784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 2.8382 2.6516 1.1295 1.1295 1.0620 0.9216 0.9216 0.5115 0.4308 0.4308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20126.99622645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95315086 PAW double counting = 18945.82991290 -18801.38071549 entropy T*S EENTRO = 0.04529658 eigenvalues EBANDS = -2164.70735164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46267471 eV energy without entropy = -383.50797129 energy(sigma->0) = -383.47777357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3618128E-02 (-0.1454620E-02) number of electron 184.0000045 magnetization augmentation part 6.1495892 magnetization Broyden mixing: rms(total) = 0.21941E-01 rms(broyden)= 0.21878E-01 rms(prec ) = 0.27482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 3.3172 2.5299 1.1520 1.1520 0.9680 0.9680 1.0350 0.7130 0.6101 0.4304 0.4304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20134.36833673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03757471 PAW double counting = 18932.78962519 -18788.33347549 entropy T*S EENTRO = 0.04652573 eigenvalues EBANDS = -2157.43146477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46629284 eV energy without entropy = -383.51281857 energy(sigma->0) = -383.48180142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6695708E-02 (-0.2736190E-03) number of electron 184.0000045 magnetization augmentation part 6.1487506 magnetization Broyden mixing: rms(total) = 0.16974E-01 rms(broyden)= 0.16937E-01 rms(prec ) = 0.21144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 3.5897 2.5060 1.4064 1.1738 1.1738 1.0162 1.0162 0.8147 0.8147 0.4411 0.4411 0.4765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20141.12792543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09518726 PAW double counting = 18918.94132089 -18774.47887398 entropy T*S EENTRO = 0.04852511 eigenvalues EBANDS = -2150.74448091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47298855 eV energy without entropy = -383.52151366 energy(sigma->0) = -383.48916359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.9452452E-02 (-0.3619440E-03) number of electron 184.0000045 magnetization augmentation part 6.1475798 magnetization Broyden mixing: rms(total) = 0.14961E-01 rms(broyden)= 0.14909E-01 rms(prec ) = 0.17999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 3.6920 2.5295 1.3942 1.3942 1.0469 1.0469 0.9878 0.9878 0.7463 0.7463 0.4377 0.4377 0.4770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20147.38017745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13703657 PAW double counting = 18911.83912738 -18767.37680926 entropy T*S EENTRO = 0.05098535 eigenvalues EBANDS = -2144.54586210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48244100 eV energy without entropy = -383.53342635 energy(sigma->0) = -383.49943612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6344119E-02 (-0.3796826E-03) number of electron 184.0000045 magnetization augmentation part 6.1483941 magnetization Broyden mixing: rms(total) = 0.12940E-01 rms(broyden)= 0.12912E-01 rms(prec ) = 0.14628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2395 3.9854 2.5467 1.8456 1.4227 1.0424 1.0424 1.0044 1.0044 0.8107 0.8107 0.4386 0.4386 0.4802 0.4802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20150.06289365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13887908 PAW double counting = 18909.43448088 -18764.97064571 entropy T*S EENTRO = 0.04985432 eigenvalues EBANDS = -2141.87171855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48878512 eV energy without entropy = -383.53863944 energy(sigma->0) = -383.50540323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4711130E-02 (-0.1087333E-03) number of electron 184.0000045 magnetization augmentation part 6.1484488 magnetization Broyden mixing: rms(total) = 0.16398E-01 rms(broyden)= 0.16390E-01 rms(prec ) = 0.17752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 4.4500 2.5208 1.9891 0.9598 0.9598 1.2465 1.0516 1.0516 0.8317 0.8317 0.7635 0.7635 0.4368 0.4368 0.4668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20152.54086335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14926733 PAW double counting = 18909.33746580 -18764.87267160 entropy T*S EENTRO = 0.04946359 eigenvalues EBANDS = -2139.40941654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49349625 eV energy without entropy = -383.54295984 energy(sigma->0) = -383.50998411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.1038484E-02 (-0.2255962E-03) number of electron 184.0000045 magnetization augmentation part 6.1485088 magnetization Broyden mixing: rms(total) = 0.14112E-01 rms(broyden)= 0.14088E-01 rms(prec ) = 0.16012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 4.8078 2.7178 2.3082 1.4753 1.1760 1.1760 1.1134 1.1134 0.8398 0.8398 0.6848 0.6848 0.6513 0.4399 0.4399 0.4935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20153.88501855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16022307 PAW double counting = 18907.29940864 -18762.83327898 entropy T*S EENTRO = 0.05066295 eigenvalues EBANDS = -2138.07979037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49453473 eV energy without entropy = -383.54519769 energy(sigma->0) = -383.51142238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7818498E-02 (-0.2212961E-03) number of electron 184.0000045 magnetization augmentation part 6.1478518 magnetization Broyden mixing: rms(total) = 0.92217E-02 rms(broyden)= 0.91794E-02 rms(prec ) = 0.10181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 5.8225 2.8343 2.4183 1.3919 1.1962 1.1962 0.9977 0.9977 1.0165 1.0165 0.7143 0.7143 0.6213 0.6213 0.4396 0.4396 0.4873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20155.92941924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15974026 PAW double counting = 18914.25325977 -18769.78825926 entropy T*S EENTRO = 0.04954001 eigenvalues EBANDS = -2136.04047329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50235323 eV energy without entropy = -383.55189324 energy(sigma->0) = -383.51886657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2470314E-02 (-0.2649339E-04) number of electron 184.0000045 magnetization augmentation part 6.1477914 magnetization Broyden mixing: rms(total) = 0.71804E-02 rms(broyden)= 0.71756E-02 rms(prec ) = 0.80233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 6.0358 2.9531 2.3926 1.3923 1.2016 1.2016 1.1311 1.1311 1.0740 1.0740 0.6344 0.6344 0.7178 0.7178 0.6493 0.4395 0.4395 0.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20156.93877868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16205143 PAW double counting = 18914.48780847 -18770.02171279 entropy T*S EENTRO = 0.04955930 eigenvalues EBANDS = -2135.03700980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50482354 eV energy without entropy = -383.55438285 energy(sigma->0) = -383.52134331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2199950E-02 (-0.1056748E-04) number of electron 184.0000045 magnetization augmentation part 6.1479296 magnetization Broyden mixing: rms(total) = 0.31684E-02 rms(broyden)= 0.31580E-02 rms(prec ) = 0.36330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 6.7105 3.1201 2.2187 2.2187 1.4297 1.4297 1.1671 1.1671 1.0069 1.0069 0.9657 0.6617 0.6617 0.7476 0.6658 0.6658 0.4395 0.4395 0.4877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20157.31443328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15879510 PAW double counting = 18914.81342606 -18770.34668167 entropy T*S EENTRO = 0.04982888 eigenvalues EBANDS = -2134.66121711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50702349 eV energy without entropy = -383.55685238 energy(sigma->0) = -383.52363312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3387073E-02 (-0.3591481E-04) number of electron 184.0000045 magnetization augmentation part 6.1481167 magnetization Broyden mixing: rms(total) = 0.45109E-02 rms(broyden)= 0.44921E-02 rms(prec ) = 0.49823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 7.2054 3.5229 2.4019 2.4019 1.3303 1.3303 1.1342 1.1342 1.0881 1.0881 0.6534 0.6534 0.9029 0.9029 0.8240 0.7000 0.7000 0.4395 0.4395 0.4881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20157.86586182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15422433 PAW double counting = 18916.12616460 -18771.65823550 entropy T*S EENTRO = 0.05018831 eigenvalues EBANDS = -2134.11014900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51041057 eV energy without entropy = -383.56059888 energy(sigma->0) = -383.52714000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1330430E-02 (-0.7835515E-05) number of electron 184.0000045 magnetization augmentation part 6.1479042 magnetization Broyden mixing: rms(total) = 0.21900E-02 rms(broyden)= 0.21817E-02 rms(prec ) = 0.23884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 7.5395 3.6487 2.3427 2.3427 1.5950 1.2804 1.2804 0.9748 0.9748 1.0350 1.0350 1.0061 1.0061 0.6591 0.6591 0.6946 0.6946 0.6767 0.4395 0.4395 0.4879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.05452163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15263719 PAW double counting = 18916.54035405 -18772.07276480 entropy T*S EENTRO = 0.05015082 eigenvalues EBANDS = -2133.92085513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51174100 eV energy without entropy = -383.56189182 energy(sigma->0) = -383.52845794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5652776E-03 (-0.3980752E-05) number of electron 184.0000045 magnetization augmentation part 6.1477971 magnetization Broyden mixing: rms(total) = 0.12067E-02 rms(broyden)= 0.12025E-02 rms(prec ) = 0.13710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 7.5697 3.9604 2.3240 2.3240 1.7271 1.3516 1.3516 1.0508 1.0508 1.1327 1.1327 0.8945 0.8945 0.6605 0.6605 0.7720 0.7720 0.6855 0.6855 0.4395 0.4395 0.4881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.15004951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15239086 PAW double counting = 18916.50872896 -18772.04130600 entropy T*S EENTRO = 0.05006464 eigenvalues EBANDS = -2133.82539375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51230628 eV energy without entropy = -383.56237092 energy(sigma->0) = -383.52899449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4725477E-03 (-0.1819432E-05) number of electron 184.0000045 magnetization augmentation part 6.1478386 magnetization Broyden mixing: rms(total) = 0.77696E-03 rms(broyden)= 0.77323E-03 rms(prec ) = 0.89172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 8.0705 4.2961 2.3460 2.3460 2.2839 1.3394 1.3394 1.3085 1.1225 1.1225 0.9727 0.9727 1.0036 1.0036 0.6599 0.6599 0.6946 0.6946 0.7223 0.7223 0.4395 0.4395 0.4881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.16854842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15116896 PAW double counting = 18916.92168543 -18772.45441593 entropy T*S EENTRO = 0.04999229 eigenvalues EBANDS = -2133.80591967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51277882 eV energy without entropy = -383.56277111 energy(sigma->0) = -383.52944292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.4022264E-03 (-0.2162353E-05) number of electron 184.0000045 magnetization augmentation part 6.1478433 magnetization Broyden mixing: rms(total) = 0.10072E-02 rms(broyden)= 0.10053E-02 rms(prec ) = 0.11095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 8.2015 4.7041 2.5161 2.5161 2.4720 1.4111 1.4111 1.0999 1.0130 1.0130 1.0246 1.0246 0.9014 0.9014 0.6596 0.6596 0.9844 0.8961 0.7864 0.6919 0.6919 0.4395 0.4395 0.4881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.23966404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15070994 PAW double counting = 18916.75401808 -18772.28682824 entropy T*S EENTRO = 0.04993134 eigenvalues EBANDS = -2133.73460665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51318105 eV energy without entropy = -383.56311239 energy(sigma->0) = -383.52982483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1569434E-03 (-0.6418142E-06) number of electron 184.0000045 magnetization augmentation part 6.1478231 magnetization Broyden mixing: rms(total) = 0.43982E-03 rms(broyden)= 0.43790E-03 rms(prec ) = 0.47984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5691 8.4179 5.0235 2.6815 2.6815 1.7969 1.7969 1.3260 1.3260 1.3300 1.3300 1.0497 1.0497 0.9577 0.9577 0.6596 0.6596 0.9682 0.9682 0.6921 0.6921 0.7478 0.7478 0.4395 0.4395 0.4881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.25677487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15086209 PAW double counting = 18916.73356143 -18772.26645098 entropy T*S EENTRO = 0.04999330 eigenvalues EBANDS = -2133.71778747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51333799 eV energy without entropy = -383.56333129 energy(sigma->0) = -383.53000243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1043301E-03 (-0.9320361E-06) number of electron 184.0000045 magnetization augmentation part 6.1477902 magnetization Broyden mixing: rms(total) = 0.78309E-03 rms(broyden)= 0.78149E-03 rms(prec ) = 0.84462E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5635 8.4801 5.4314 2.7635 2.5797 1.9461 1.9461 1.4014 1.4014 1.2027 1.2027 1.0579 1.0579 0.6595 0.6595 1.0326 1.0326 0.8914 0.8914 0.4395 0.4395 0.6863 0.6863 0.4881 0.7944 0.7389 0.7389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.26881550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15075823 PAW double counting = 18916.67283817 -18772.20569507 entropy T*S EENTRO = 0.05002223 eigenvalues EBANDS = -2133.70580890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51344232 eV energy without entropy = -383.56346455 energy(sigma->0) = -383.53011640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2836193E-04 (-0.2418261E-06) number of electron 184.0000045 magnetization augmentation part 6.1477883 magnetization Broyden mixing: rms(total) = 0.34241E-03 rms(broyden)= 0.34148E-03 rms(prec ) = 0.37018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 8.4551 5.4965 2.6764 2.6764 1.9732 1.9732 1.4363 1.4363 1.2150 1.2150 1.0434 1.0434 0.8860 0.8860 0.6595 0.6595 1.0264 1.0264 0.4395 0.4395 0.6972 0.6972 0.7693 0.7693 0.7730 0.7730 0.4881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.26692695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15059664 PAW double counting = 18916.69884835 -18772.23169461 entropy T*S EENTRO = 0.04999327 eigenvalues EBANDS = -2133.70754590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51347068 eV energy without entropy = -383.56346395 energy(sigma->0) = -383.53013511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1593726E-04 (-0.1013323E-06) number of electron 184.0000045 magnetization augmentation part 6.1477876 magnetization Broyden mixing: rms(total) = 0.25953E-03 rms(broyden)= 0.25921E-03 rms(prec ) = 0.28498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5702 8.5197 5.6269 2.6270 2.6270 2.4837 2.4837 1.4992 1.4992 1.0357 1.0357 1.0358 1.0358 1.1455 1.1455 0.6595 0.6595 0.9040 0.9040 0.4395 0.4395 0.9214 0.9214 0.9065 0.6907 0.6907 0.7704 0.7704 0.4881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.26877920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15056443 PAW double counting = 18916.64325197 -18772.17609112 entropy T*S EENTRO = 0.04998894 eigenvalues EBANDS = -2133.70568017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51348662 eV energy without entropy = -383.56347557 energy(sigma->0) = -383.53014960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3773617E-04 (-0.8156274E-07) number of electron 184.0000045 magnetization augmentation part 6.1477944 magnetization Broyden mixing: rms(total) = 0.16297E-03 rms(broyden)= 0.16240E-03 rms(prec ) = 0.18126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 8.7149 6.2681 3.5093 2.6256 2.2789 2.2789 1.5299 1.5299 1.2729 1.2729 0.9538 0.9538 1.0388 1.0388 1.1173 1.0758 1.0758 0.6595 0.6595 0.8680 0.8680 0.4395 0.4395 0.4881 0.6918 0.6918 0.8199 0.7700 0.7700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.27777453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15054152 PAW double counting = 18916.56017777 -18772.09300496 entropy T*S EENTRO = 0.04998189 eigenvalues EBANDS = -2133.69670456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51352436 eV energy without entropy = -383.56350625 energy(sigma->0) = -383.53018499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2152687E-04 (-0.1009501E-06) number of electron 184.0000045 magnetization augmentation part 6.1478058 magnetization Broyden mixing: rms(total) = 0.10606E-03 rms(broyden)= 0.10580E-03 rms(prec ) = 0.11466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5912 8.7212 6.2861 3.5576 2.5146 2.3929 2.3929 1.4117 1.4117 1.3089 1.3089 1.3004 1.1037 1.1037 0.9578 0.9578 1.0653 1.0653 0.6595 0.6595 0.8449 0.8449 0.4395 0.4395 0.4881 0.6900 0.6900 0.7871 0.7871 0.8085 0.7356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.28642689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15058485 PAW double counting = 18916.43434341 -18771.96715446 entropy T*S EENTRO = 0.04999314 eigenvalues EBANDS = -2133.68814446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51354588 eV energy without entropy = -383.56353902 energy(sigma->0) = -383.53021026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6355043E-05 (-0.3342140E-07) number of electron 184.0000045 magnetization augmentation part 6.1478058 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.55155292 -Hartree energ DENC = -20158.28666438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15056808 PAW double counting = 18916.43873693 -18771.97152928 entropy T*S EENTRO = 0.04999729 eigenvalues EBANDS = -2133.68791940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51355224 eV energy without entropy = -383.56354953 energy(sigma->0) = -383.53021800 -------------------------------------------------------------------------------------------------------- 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 -57.5928 2 -57.4335 3 -57.9737 4 -57.6507 5 -57.5630 6 -58.0239 7 -93.0775 8 -93.5293 9 -93.0571 10 -92.7900 11 -92.7827 12 -93.1737 13 -93.5772 14 -93.1372 15 -92.8335 16 -92.7982 17 -79.3765 18 -79.7167 19 -80.4398 20 -80.2495 21 -79.4968 22 -79.8067 23 -80.5026 24 -80.3047 25 -71.9806 26 -72.2363 27 -72.2512 28 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0.584E+02 0.319E+02 0.763E-03 0.429E-02 -.330E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07484 10.58391 4.58516 0.005297 -0.001157 -0.015328 7.63430 7.98067 3.85220 0.007827 -0.011303 0.002703 3.72823 9.15959 3.10385 0.000924 -0.011768 -0.001114 19.73043 12.73255 7.60511 -0.004602 0.016392 0.012259 16.83238 11.57860 7.62273 0.002097 0.002535 -0.012362 18.23239 15.47511 7.60334 -0.004820 -0.017367 0.001826 7.69256 9.84391 3.95758 0.020662 0.012987 0.002856 4.67433 10.75350 3.36973 -0.003703 0.004782 0.011309 10.43720 10.82866 5.09790 0.001862 -0.028097 0.011550 13.11304 9.53850 5.11051 -0.003963 0.005795 -0.000902 10.86831 8.48544 6.96461 -0.002882 0.015532 -0.003390 18.54550 11.45659 6.88658 0.005397 -0.023777 0.007107 19.66025 14.46572 6.93230 -0.038144 -0.011884 -0.005566 19.45534 8.40392 6.83254 0.004415 -0.007642 0.000929 17.50774 6.37558 5.77677 0.017899 0.008983 -0.010550 17.35542 7.29361 8.70067 -0.007055 -0.002774 0.029265 8.07159 10.50762 2.49094 0.000850 -0.015660 0.008514 8.89307 10.24875 5.02208 -0.013429 -0.009298 -0.017029 5.40950 11.26935 1.95565 0.005432 -0.006878 -0.000746 3.61410 11.97662 3.77386 0.016836 -0.002595 -0.000780 18.47816 11.62116 5.24182 0.007641 0.013515 -0.004441 19.13731 9.96070 7.25113 -0.001214 0.028218 0.002908 19.53161 14.25038 5.27527 0.018696 0.000306 -0.002457 21.08718 15.29310 7.16746 0.022648 0.015394 -0.004182 11.47997 9.56999 5.72280 -0.006458 0.004549 0.005691 9.99430 9.24205 8.24593 -0.010133 -0.012791 -0.013363 13.77216 11.13294 5.20291 -0.010924 0.000865 0.039353 18.09476 7.35980 7.10451 0.010410 0.003296 -0.019656 18.41094 7.66883 10.00613 -0.001763 -0.015191 -0.006765 18.55960 5.12169 5.21746 -0.004466 0.020490 -0.015483 5.72700 10.01150 5.46201 -0.005524 -0.003591 0.005241 6.31035 11.60026 4.94760 0.003301 0.008611 -0.001582 7.30520 10.90829 2.02967 -0.007025 0.006551 -0.009828 7.47977 7.52097 4.83990 -0.001777 -0.004035 0.000432 8.58605 7.59995 3.45065 -0.006539 0.000636 0.004302 6.83125 7.63834 3.18201 -0.006190 -0.000728 -0.002592 2.93268 9.28297 2.35302 -0.001302 0.003152 -0.000509 3.26224 8.80423 4.03662 -0.000232 0.005417 -0.002548 4.40061 8.36325 2.74950 -0.007452 0.004290 0.002633 4.85497 11.73189 1.30785 -0.006451 0.005525 -0.005350 2.76276 11.72946 4.16478 -0.009545 -0.007355 0.006709 10.92863 11.22728 3.75051 0.006901 0.008667 -0.013246 10.40308 12.00450 6.01403 -0.000156 0.010765 0.006575 13.83260 8.49057 5.89898 0.003436 -0.011133 0.002537 13.17573 9.19245 3.65874 0.000192 -0.003590 -0.002725 9.92350 7.50263 6.36098 0.001469 -0.001036 -0.002765 12.05189 7.80090 7.55439 0.005758 -0.004509 -0.000417 9.04558 9.57166 8.08206 0.002357 -0.004401 -0.002320 10.47421 9.84968 8.90596 0.002415 0.008447 0.006240 14.45738 11.43190 4.51341 0.021731 0.006539 -0.021192 13.94731 11.57652 6.10219 0.000845 -0.006984 -0.013007 19.60666 12.76358 8.70167 0.003387 0.001015 -0.009432 20.75226 12.35713 7.41864 0.009019 0.002106 -0.003580 18.84674 12.46899 4.91439 -0.005452 -0.012193 0.003046 16.83731 11.37960 8.70436 -0.007270 -0.000379 0.019203 16.17017 10.83996 7.14564 -0.002468 -0.002926 0.003875 16.39970 12.57781 7.45979 -0.005445 -0.000381 0.002079 18.20968 16.48327 7.16248 -0.001170 0.012023 -0.003744 18.29402 15.58510 8.69754 0.000114 0.003287 -0.001530 17.27022 14.99135 7.37533 0.008861 0.007764 0.003628 19.77178 14.99855 4.70604 0.003011 -0.001376 -0.001166 21.09871 15.99364 7.83671 -0.000757 0.008793 0.006709 19.80146 8.30226 5.38115 -0.001425 0.000289 0.004975 20.63086 7.99568 7.65448 0.000326 -0.001129 0.002084 16.25540 5.73557 6.26937 -0.011869 -0.001061 0.003816 17.26353 7.23275 4.58254 -0.000361 -0.002870 0.005700 16.23908 8.28137 8.79440 -0.001671 -0.007916 0.001081 16.83890 5.90489 8.87706 0.005248 -0.000144 -0.002484 18.60865 8.64069 10.22991 -0.000675 0.004163 -0.002300 19.22193 7.08668 10.20241 -0.008709 0.009341 -0.000253 19.29808 5.34297 4.55314 -0.014140 -0.001515 0.005030 18.84589 4.36622 5.83567 -0.000104 -0.013588 0.004519 ----------------------------------------------------------------------------------- total drift: -0.001588 -0.009741 -0.005584 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5135522400 eV energy without entropy= -383.5635495309 energy(sigma->0) = -383.53021800 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.960 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 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 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.193 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.240 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 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 0.165 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 0.165 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 730.447 User time (sec): 652.525 System time (sec): 77.922 Elapsed time (sec): 731.997 Maximum memory used (kb): 1308040. Average memory used (kb): N/A Minor page faults: 395099 Major page faults: 0 Voluntary context switches: 13428