vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:38:11 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.514 0.228 0.268- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.613 0.616 0.408- 68 1.49 67 1.50 29 1.71 28 1.76 17 0.335 0.582 0.608- 33 0.98 7 1.65 18 0.279 0.500 0.525- 9 1.64 7 1.65 19 0.408 0.642 0.513- 40 0.97 8 1.68 20 0.407 0.648 0.330- 41 0.97 8 1.66 21 0.615 0.312 0.495- 54 0.98 12 1.66 22 0.609 0.436 0.432- 14 1.65 12 1.65 23 0.590 0.200 0.386- 61 0.97 13 1.68 24 0.605 0.202 0.212- 62 0.97 13 1.67 25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76 26 0.224 0.369 0.409- 49 1.02 48 1.02 11 1.72 27 0.124 0.471 0.672- 51 1.02 50 1.02 10 1.73 28 0.637 0.562 0.488- 14 1.74 15 1.75 16 1.76 29 0.624 0.596 0.299- 69 1.02 70 1.02 16 1.71 30 0.696 0.610 0.635- 72 1.01 71 1.01 15 1.73 31 0.351 0.515 0.372- 1 1.10 32 0.326 0.592 0.400- 1 1.10 33 0.359 0.614 0.595- 17 0.98 34 0.360 0.405 0.520- 2 1.10 35 0.351 0.428 0.633- 2 1.10 36 0.399 0.457 0.577- 2 1.10 37 0.487 0.567 0.411- 3 1.10 38 0.454 0.509 0.350- 3 1.10 39 0.456 0.505 0.469- 3 1.10 40 0.433 0.671 0.523- 19 0.97 41 0.435 0.657 0.301- 20 0.97 42 0.221 0.551 0.634- 9 1.49 43 0.201 0.532 0.478- 9 1.49 44 0.158 0.351 0.687- 10 1.49 45 0.194 0.447 0.761- 10 1.49 46 0.269 0.335 0.548- 11 1.49 47 0.190 0.304 0.543- 11 1.49 48 0.250 0.393 0.382- 26 1.02 49 0.195 0.380 0.375- 26 1.02 50 0.123 0.519 0.695- 27 1.02 51 0.101 0.465 0.622- 27 1.02 52 0.571 0.359 0.264- 4 1.10 53 0.626 0.333 0.290- 4 1.10 54 0.613 0.265 0.477- 21 0.98 55 0.508 0.403 0.419- 5 1.10 56 0.526 0.391 0.531- 5 1.10 57 0.510 0.321 0.466- 5 1.10 58 0.505 0.175 0.264- 6 1.10 59 0.505 0.252 0.205- 6 1.10 60 0.494 0.251 0.321- 6 1.10 61 0.593 0.152 0.384- 23 0.97 62 0.591 0.198 0.153- 24 0.97 63 0.674 0.452 0.541- 14 1.49 64 0.684 0.481 0.384- 14 1.49 65 0.616 0.652 0.605- 15 1.49 66 0.627 0.537 0.660- 15 1.49 67 0.563 0.615 0.416- 16 1.50 68 0.630 0.685 0.427- 16 1.49 69 0.608 0.558 0.269- 29 1.02 70 0.656 0.600 0.275- 29 1.02 71 0.718 0.572 0.652- 30 1.01 72 0.713 0.649 0.607- 30 1.01 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) 0.351087340 0.555075160 0.421947820 0.363690590 0.446078430 0.568368780 0.455416970 0.539625710 0.411444000 0.590859610 0.327616880 0.309984110 0.526828660 0.369878200 0.463590570 0.514029410 0.227851040 0.268428850 0.332028220 0.522037500 0.532989680 0.406319390 0.597224020 0.417721620 0.226784690 0.505655680 0.555587290 0.171142250 0.422675870 0.678930760 0.222773650 0.356946650 0.522996400 0.586075620 0.361089430 0.426990100 0.574913750 0.238546770 0.292023300 0.652457210 0.480980670 0.460683830 0.643263730 0.589691760 0.598014700 0.613054210 0.615701090 0.408408330 0.335332650 0.582262030 0.608244420 0.279092570 0.500006790 0.524979380 0.407929250 0.641635810 0.512791930 0.406639090 0.648152180 0.329978640 0.614700900 0.311989410 0.495030650 0.608741280 0.436094390 0.431991620 0.590150020 0.199860880 0.386296720 0.604673960 0.201671590 0.212091240 0.207160200 0.426940720 0.587031810 0.223976430 0.369239500 0.409358960 0.123596840 0.470962390 0.671802390 0.636973300 0.562073930 0.487735770 0.624077430 0.596407420 0.299260100 0.696370880 0.609663170 0.634536220 0.350659840 0.514650330 0.371890510 0.326151890 0.592213960 0.399884950 0.359109740 0.614478600 0.595114800 0.360371640 0.405080680 0.519876560 0.351036410 0.428013000 0.632879460 0.399398580 0.457090290 0.576627930 0.487191710 0.567268240 0.410680030 0.453995910 0.509034450 0.350481710 0.456384510 0.505455230 0.468868380 0.433179030 0.670994070 0.523072120 0.435012580 0.656874070 0.301107700 0.221042980 0.551348980 0.633574030 0.201306790 0.532277490 0.477861960 0.158281010 0.350990700 0.687093770 0.194203530 0.447057040 0.760793670 0.268694500 0.335290270 0.547950180 0.189640330 0.303570670 0.543380650 0.250418560 0.393341350 0.381501670 0.195497130 0.380041800 0.375473530 0.123448290 0.518605840 0.695473140 0.100960690 0.465030690 0.621985170 0.571442920 0.359388820 0.264022120 0.626194550 0.332738360 0.290401350 0.613174820 0.264920830 0.477474870 0.507716480 0.402856320 0.419008120 0.525596170 0.391328030 0.531105210 0.510028470 0.320977670 0.465908490 0.504726270 0.174733320 0.263820820 0.504729930 0.252017340 0.205095480 0.493611340 0.250718710 0.321214100 0.592941160 0.151547290 0.384015950 0.591432820 0.197523390 0.153471160 0.674481860 0.452247180 0.541297250 0.684140440 0.480615150 0.383966890 0.615930700 0.651807250 0.604639420 0.627078070 0.536761470 0.659690930 0.563232170 0.614999750 0.416322990 0.630030480 0.684569660 0.426655900 0.607711810 0.558049320 0.268975420 0.655793750 0.599999750 0.274736490 0.717550570 0.572398110 0.652203450 0.713161420 0.648585780 0.607247980 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) 0.35108734 0.55507516 0.42194782 0.36369059 0.44607843 0.56836878 0.45541697 0.53962571 0.41144400 0.59085961 0.32761688 0.30998411 0.52682866 0.36987820 0.46359057 0.51402941 0.22785104 0.26842885 0.33202822 0.52203750 0.53298968 0.40631939 0.59722402 0.41772162 0.22678469 0.50565568 0.55558729 0.17114225 0.42267587 0.67893076 0.22277365 0.35694665 0.52299640 0.58607562 0.36108943 0.42699010 0.57491375 0.23854677 0.29202330 0.65245721 0.48098067 0.46068383 0.64326373 0.58969176 0.59801470 0.61305421 0.61570109 0.40840833 0.33533265 0.58226203 0.60824442 0.27909257 0.50000679 0.52497938 0.40792925 0.64163581 0.51279193 0.40663909 0.64815218 0.32997864 0.61470090 0.31198941 0.49503065 0.60874128 0.43609439 0.43199162 0.59015002 0.19986088 0.38629672 0.60467396 0.20167159 0.21209124 0.20716020 0.42694072 0.58703181 0.22397643 0.36923950 0.40935896 0.12359684 0.47096239 0.67180239 0.63697330 0.56207393 0.48773577 0.62407743 0.59640742 0.29926010 0.69637088 0.60966317 0.63453622 0.35065984 0.51465033 0.37189051 0.32615189 0.59221396 0.39988495 0.35910974 0.61447860 0.59511480 0.36037164 0.40508068 0.51987656 0.35103641 0.42801300 0.63287946 0.39939858 0.45709029 0.57662793 0.48719171 0.56726824 0.41068003 0.45399591 0.50903445 0.35048171 0.45638451 0.50545523 0.46886838 0.43317903 0.67099407 0.52307212 0.43501258 0.65687407 0.30110770 0.22104298 0.55134898 0.63357403 0.20130679 0.53227749 0.47786196 0.15828101 0.35099070 0.68709377 0.19420353 0.44705704 0.76079367 0.26869450 0.33529027 0.54795018 0.18964033 0.30357067 0.54338065 0.25041856 0.39334135 0.38150167 0.19549713 0.38004180 0.37547353 0.12344829 0.51860584 0.69547314 0.10096069 0.46503069 0.62198517 0.57144292 0.35938882 0.26402212 0.62619455 0.33273836 0.29040135 0.61317482 0.26492083 0.47747487 0.50771648 0.40285632 0.41900812 0.52559617 0.39132803 0.53110521 0.51002847 0.32097767 0.46590849 0.50472627 0.17473332 0.26382082 0.50472993 0.25201734 0.20509548 0.49361134 0.25071871 0.32121410 0.59294116 0.15154729 0.38401595 0.59143282 0.19752339 0.15347116 0.67448186 0.45224718 0.54129725 0.68414044 0.48061515 0.38396689 0.61593070 0.65180725 0.60463942 0.62707807 0.53676147 0.65969093 0.56323217 0.61499975 0.41632299 0.63003048 0.68456966 0.42665590 0.60771181 0.55804932 0.26897542 0.65579375 0.59999975 0.27473649 0.71755057 0.57239811 0.65220345 0.71316142 0.64858578 0.60724798 position of ions in cartesian coordinates (Angst): 10.53262020 11.10150320 6.32921730 10.91071770 8.92156860 8.52553170 13.66250910 10.79251420 6.17166000 17.72578830 6.55233760 4.64976165 15.80485980 7.39756400 6.95385855 15.42088230 4.55702080 4.02643275 9.96084660 10.44075000 7.99484520 12.18958170 11.94448040 6.26582430 6.80354070 10.11311360 8.33380935 5.13426750 8.45351740 10.18396140 6.68320950 7.13893300 7.84494600 17.58226860 7.22178860 6.40485150 17.24741250 4.77093540 4.38034950 19.57371630 9.61961340 6.91025745 19.29791190 11.79383520 8.97022050 18.39162630 12.31402180 6.12612495 10.05997950 11.64524060 9.12366630 8.37277710 10.00013580 7.87469070 12.23787750 12.83271620 7.69187895 12.19917270 12.96304360 4.94967960 18.44102700 6.23978820 7.42545975 18.26223840 8.72188780 6.47987430 17.70450060 3.99721760 5.79445080 18.14021880 4.03343180 3.18136860 6.21480600 8.53881440 8.80547715 6.71929290 7.38479000 6.14038440 3.70790520 9.41924780 10.07703585 19.10919900 11.24147860 7.31603655 18.72232290 11.92814840 4.48890150 20.89112640 12.19326340 9.51804330 10.51979520 10.29300660 5.57835765 9.78455670 11.84427920 5.99827425 10.77329220 12.28957200 8.92672200 10.81114920 8.10161360 7.79814840 10.53109230 8.56026000 9.49319190 11.98195740 9.14180580 8.64941895 14.61575130 11.34536480 6.16020045 13.61987730 10.18068900 5.25722565 13.69153530 10.10910460 7.03302570 12.99537090 13.41988140 7.84608180 13.05037740 13.13748140 4.51661550 6.63128940 11.02697960 9.50361045 6.03920370 10.64554980 7.16792940 4.74843030 7.01981400 10.30640655 5.82610590 8.94114080 11.41190505 8.06083500 6.70580540 8.21925270 5.68920990 6.07141340 8.15070975 7.51255680 7.86682700 5.72252505 5.86491390 7.60083600 5.63210295 3.70344870 10.37211680 10.43209710 3.02882070 9.30061380 9.32977755 17.14328760 7.18777640 3.96033180 18.78583650 6.65476720 4.35602025 18.39524460 5.29841660 7.16212305 15.23149440 8.05712640 6.28512180 15.76788510 7.82656060 7.96657815 15.30085410 6.41955340 6.98862735 15.14178810 3.49466640 3.95731230 15.14189790 5.04034680 3.07643220 14.80834020 5.01437420 4.81821150 17.78823480 3.03094580 5.76023925 17.74298460 3.95046780 2.30206740 20.23445580 9.04494360 8.11945875 20.52421320 9.61230300 5.75950335 18.47792100 13.03614500 9.06959130 18.81234210 10.73522940 9.89536395 16.89696510 12.29999500 6.24484485 18.90091440 13.69139320 6.39983850 18.23135430 11.16098640 4.03463130 19.67381250 11.99999500 4.12104735 21.52651710 11.44796220 9.78305175 21.39484260 12.97171560 9.10871970 -------------------------------------------------------------------------------------------------------- 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 1508482. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8004. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2408 Maximum index for augmentation-charges 4249 (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 : 306 total energy-change (2. order) : 0.1617913E+04 (-0.4227191E+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 = 14450.66699880 -Hartree energ DENC = -19969.18414718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63789076 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02982505 eigenvalues EBANDS = -933.02806663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1617.91280289 eV energy without entropy = 1617.94262794 energy(sigma->0) = 1617.92274457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321023E+04 (-0.1243753E+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 = 14450.66699880 -Hartree energ DENC = -19969.18414718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63789076 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04635380 eigenvalues EBANDS = -2254.12739032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.88965805 eV energy without entropy = 296.84330425 energy(sigma->0) = 296.87420678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6548454E+03 (-0.6511228E+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 = 14450.66699880 -Hartree energ DENC = -19969.18414718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63789076 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01983090 eigenvalues EBANDS = -2908.94630802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.95578255 eV energy without entropy = -357.97561345 energy(sigma->0) = -357.96239285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7552514E+02 (-0.7521145E+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 = 14450.66699880 -Hartree energ DENC = -19969.18414718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63789076 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03000437 eigenvalues EBANDS = -2984.48162635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48092741 eV energy without entropy = -433.51093178 energy(sigma->0) = -433.49092887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1713361E+01 (-0.1710650E+01) number of electron 183.9999977 magnetization augmentation part 8.2936322 magnetization Broyden mixing: rms(total) = 0.42655E+01 rms(broyden)= 0.42629E+01 rms(prec ) = 0.44258E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -19969.18414718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63789076 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03021530 eigenvalues EBANDS = -2986.19519874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19428887 eV energy without entropy = -435.22450417 energy(sigma->0) = -435.20436064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4606811E+02 (-0.1503716E+02) number of electron 183.9999981 magnetization augmentation part 6.3961143 magnetization Broyden mixing: rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01 rms(prec ) = 0.21207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20395.93267023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98441354 PAW double counting = 10127.05843607 -9981.57474776 entropy T*S EENTRO = 0.03952797 eigenvalues EBANDS = -2533.60984111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12617711 eV energy without entropy = -389.16570509 energy(sigma->0) = -389.13935311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3519564E+01 (-0.1242271E+01) number of electron 183.9999980 magnetization augmentation part 6.1017842 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20535.92795939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20532153 PAW double counting = 15033.68311967 -14888.91897905 entropy T*S EENTRO = 0.03983866 eigenvalues EBANDS = -2397.59665855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60661273 eV energy without entropy = -385.64645139 energy(sigma->0) = -385.61989229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1442758E+01 (-0.2252650E+00) number of electron 183.9999979 magnetization augmentation part 6.1975994 magnetization Broyden mixing: rms(total) = 0.42632E+00 rms(broyden)= 0.42626E+00 rms(prec ) = 0.44524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 2.2782 1.0766 1.0766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20607.26583048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.21862835 PAW double counting = 17260.23933947 -17115.68601603 entropy T*S EENTRO = 0.01879420 eigenvalues EBANDS = -2328.59747463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16385473 eV energy without entropy = -384.18264893 energy(sigma->0) = -384.17011946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5809346E+00 (-0.7209306E-01) number of electron 183.9999978 magnetization augmentation part 6.1671713 magnetization Broyden mixing: rms(total) = 0.10684E+00 rms(broyden)= 0.10668E+00 rms(prec ) = 0.12558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 2.3104 1.0564 0.9783 0.9783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20687.95478660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43537242 PAW double counting = 18936.45277132 -18792.20149194 entropy T*S EENTRO = 0.03669872 eigenvalues EBANDS = -2251.26018848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58292015 eV energy without entropy = -383.61961887 energy(sigma->0) = -383.59515306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5321995E-01 (-0.1445090E-01) number of electron 183.9999979 magnetization augmentation part 6.1561742 magnetization Broyden mixing: rms(total) = 0.80648E-01 rms(broyden)= 0.80486E-01 rms(prec ) = 0.97820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 2.2264 1.4735 1.0475 1.0475 0.6092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20705.32842929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93989023 PAW double counting = 19010.85381810 -18866.56921392 entropy T*S EENTRO = 0.03859472 eigenvalues EBANDS = -2234.37306444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52970020 eV energy without entropy = -383.56829492 energy(sigma->0) = -383.54256510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2011227E-01 (-0.1376066E-01) number of electron 183.9999979 magnetization augmentation part 6.1552571 magnetization Broyden mixing: rms(total) = 0.59438E-01 rms(broyden)= 0.59289E-01 rms(prec ) = 0.74170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 2.1642 1.7909 1.1533 1.1533 0.9475 0.4934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20718.90923267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18802353 PAW double counting = 18988.61075922 -18844.26004292 entropy T*S EENTRO = 0.03969201 eigenvalues EBANDS = -2221.08749150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50958793 eV energy without entropy = -383.54927994 energy(sigma->0) = -383.52281860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2153614E-01 (-0.2960294E-02) number of electron 183.9999978 magnetization augmentation part 6.1546871 magnetization Broyden mixing: rms(total) = 0.35342E-01 rms(broyden)= 0.35287E-01 rms(prec ) = 0.48890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 2.4497 2.4497 1.1254 1.1254 0.9451 0.6452 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20734.05028870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48915064 PAW double counting = 18992.40908588 -18848.01099503 entropy T*S EENTRO = 0.03896602 eigenvalues EBANDS = -2206.27267500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48805179 eV energy without entropy = -383.52701781 energy(sigma->0) = -383.50104046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.8303224E-02 (-0.3873563E-02) number of electron 183.9999978 magnetization augmentation part 6.1532291 magnetization Broyden mixing: rms(total) = 0.32688E-01 rms(broyden)= 0.32573E-01 rms(prec ) = 0.41523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2648 2.5399 2.5399 1.0850 1.0850 0.9784 0.9784 0.4558 0.4558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20750.26214110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78012849 PAW double counting = 18977.68964459 -18833.24670546 entropy T*S EENTRO = 0.03802935 eigenvalues EBANDS = -2190.38740884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47974857 eV energy without entropy = -383.51777791 energy(sigma->0) = -383.49242502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1526869E-02 (-0.1882402E-02) number of electron 183.9999978 magnetization augmentation part 6.1499980 magnetization Broyden mixing: rms(total) = 0.16685E-01 rms(broyden)= 0.16606E-01 rms(prec ) = 0.25915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 3.0343 2.5750 1.1234 1.1234 1.0351 1.0351 0.8400 0.4457 0.4457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20756.36510595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87383386 PAW double counting = 18969.11649328 -18824.66864004 entropy T*S EENTRO = 0.03895285 eigenvalues EBANDS = -2184.38551382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48127544 eV energy without entropy = -383.52022829 energy(sigma->0) = -383.49425972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6802464E-02 (-0.4190684E-03) number of electron 183.9999978 magnetization augmentation part 6.1494643 magnetization Broyden mixing: rms(total) = 0.11632E-01 rms(broyden)= 0.11629E-01 rms(prec ) = 0.18086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 3.4617 2.4761 1.5253 1.1650 1.1650 0.9495 0.9495 0.8625 0.4464 0.4464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20767.11285247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00581129 PAW double counting = 18946.45984716 -18801.99202369 entropy T*S EENTRO = 0.03874232 eigenvalues EBANDS = -2173.79630690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48807790 eV energy without entropy = -383.52682022 energy(sigma->0) = -383.50099201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1242769E-01 (-0.3618262E-03) number of electron 183.9999978 magnetization augmentation part 6.1482639 magnetization Broyden mixing: rms(total) = 0.80252E-02 rms(broyden)= 0.80196E-02 rms(prec ) = 0.12266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 4.2036 2.4406 2.1155 1.0593 1.0593 1.0842 1.0842 0.8731 0.8731 0.4471 0.4471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20775.21428365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08583012 PAW double counting = 18937.86083400 -18793.39204141 entropy T*S EENTRO = 0.03849022 eigenvalues EBANDS = -2165.78803927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50050559 eV energy without entropy = -383.53899581 energy(sigma->0) = -383.51333566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1206657E-01 (-0.2077429E-03) number of electron 183.9999978 magnetization augmentation part 6.1488513 magnetization Broyden mixing: rms(total) = 0.56137E-02 rms(broyden)= 0.56089E-02 rms(prec ) = 0.79499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 5.3194 2.4860 2.4860 1.3073 1.3073 1.0362 1.0362 0.9129 0.9129 0.8617 0.4474 0.4474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20781.45037752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11490666 PAW double counting = 18927.71316006 -18783.24000845 entropy T*S EENTRO = 0.03877309 eigenvalues EBANDS = -2159.59773039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51257216 eV energy without entropy = -383.55134525 energy(sigma->0) = -383.52549653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1102148E-01 (-0.1289813E-03) number of electron 183.9999978 magnetization augmentation part 6.1486797 magnetization Broyden mixing: rms(total) = 0.44601E-02 rms(broyden)= 0.44463E-02 rms(prec ) = 0.56599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5885 5.8290 2.7662 2.4432 1.5123 1.2285 1.2285 1.0978 1.0978 0.8896 0.8896 0.7733 0.4476 0.4476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20785.29537380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12679028 PAW double counting = 18928.27760129 -18783.80370545 entropy T*S EENTRO = 0.03851790 eigenvalues EBANDS = -2155.77612826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52359364 eV energy without entropy = -383.56211154 energy(sigma->0) = -383.53643294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7578341E-02 (-0.5344286E-04) number of electron 183.9999978 magnetization augmentation part 6.1486289 magnetization Broyden mixing: rms(total) = 0.71838E-02 rms(broyden)= 0.71535E-02 rms(prec ) = 0.82111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6216 6.4553 3.0291 2.4106 1.5359 1.5359 1.3438 1.0432 1.0432 0.9587 0.9587 0.7462 0.7462 0.4480 0.4480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20786.36752636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11878096 PAW double counting = 18933.12005303 -18788.64593690 entropy T*S EENTRO = 0.03917459 eigenvalues EBANDS = -2154.70442170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53117198 eV energy without entropy = -383.57034657 energy(sigma->0) = -383.54423018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4188728E-02 (-0.3072674E-04) number of electron 183.9999978 magnetization augmentation part 6.1483340 magnetization Broyden mixing: rms(total) = 0.47581E-02 rms(broyden)= 0.47056E-02 rms(prec ) = 0.54209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6304 6.7656 3.4038 2.3669 2.1158 1.1997 1.1997 1.1021 1.1021 1.0759 0.9248 0.9248 0.8276 0.4485 0.4485 0.5496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20786.99589517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11390576 PAW double counting = 18936.27067589 -18791.79614703 entropy T*S EENTRO = 0.03839957 eigenvalues EBANDS = -2154.07500413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53536071 eV energy without entropy = -383.57376028 energy(sigma->0) = -383.54816057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2718068E-02 (-0.1645845E-04) number of electron 183.9999978 magnetization augmentation part 6.1483435 magnetization Broyden mixing: rms(total) = 0.15722E-02 rms(broyden)= 0.15464E-02 rms(prec ) = 0.19206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6859 7.3443 3.6509 2.3131 2.3131 1.3515 1.3515 1.2049 1.2049 1.0110 1.0110 0.9981 0.9981 0.7997 0.4485 0.4485 0.5252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.25286435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10975010 PAW double counting = 18938.35979662 -18793.88482373 entropy T*S EENTRO = 0.03877149 eigenvalues EBANDS = -2153.81741331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53807878 eV energy without entropy = -383.57685027 energy(sigma->0) = -383.55100261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1980561E-02 (-0.1304929E-04) number of electron 183.9999978 magnetization augmentation part 6.1484247 magnetization Broyden mixing: rms(total) = 0.11331E-02 rms(broyden)= 0.11322E-02 rms(prec ) = 0.13460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7061 7.7806 4.2017 2.4752 2.4752 1.3621 1.3621 1.1695 1.0571 1.0571 0.9877 0.9877 0.9353 0.9353 0.7872 0.4485 0.4485 0.5322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.38929824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10527140 PAW double counting = 18937.52218176 -18793.04669567 entropy T*S EENTRO = 0.03873899 eigenvalues EBANDS = -2153.67896197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54005934 eV energy without entropy = -383.57879833 energy(sigma->0) = -383.55297233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.8071399E-03 (-0.2749485E-05) number of electron 183.9999978 magnetization augmentation part 6.1483867 magnetization Broyden mixing: rms(total) = 0.69553E-03 rms(broyden)= 0.69436E-03 rms(prec ) = 0.82545E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7162 7.9730 4.3306 2.5317 2.5317 1.2940 1.2940 1.3966 1.3966 1.1114 1.0386 1.0386 0.9578 0.9578 0.8061 0.8061 0.4485 0.4485 0.5298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.45807602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10428804 PAW double counting = 18938.30547310 -18793.83007305 entropy T*S EENTRO = 0.03870177 eigenvalues EBANDS = -2153.60988472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54086648 eV energy without entropy = -383.57956825 energy(sigma->0) = -383.55376707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.4283844E-03 (-0.2455459E-05) number of electron 183.9999978 magnetization augmentation part 6.1483041 magnetization Broyden mixing: rms(total) = 0.58807E-03 rms(broyden)= 0.58635E-03 rms(prec ) = 0.67943E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7784 8.3328 5.0539 2.6981 2.6981 1.9112 1.5762 1.0721 1.0721 1.2432 1.0801 1.0801 0.9328 0.9328 0.9366 0.9366 0.8065 0.4485 0.4485 0.5296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.48900967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10421029 PAW double counting = 18937.86135744 -18793.38609404 entropy T*S EENTRO = 0.03867469 eigenvalues EBANDS = -2153.57913797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54129486 eV energy without entropy = -383.57996955 energy(sigma->0) = -383.55418642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4145343E-03 (-0.1446902E-05) number of electron 183.9999978 magnetization augmentation part 6.1482851 magnetization Broyden mixing: rms(total) = 0.33948E-03 rms(broyden)= 0.33902E-03 rms(prec ) = 0.38993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7795 8.6491 5.2385 2.9949 2.4664 2.2126 1.4184 1.0566 1.0566 1.2384 1.2384 1.0481 1.0481 0.9541 0.9541 0.8948 0.8948 0.7991 0.4485 0.4485 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.49798656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10378902 PAW double counting = 18936.97572207 -18792.50068723 entropy T*S EENTRO = 0.03869608 eigenvalues EBANDS = -2153.56994719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54170940 eV energy without entropy = -383.58040548 energy(sigma->0) = -383.55460809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.8628655E-04 (-0.5900615E-06) number of electron 183.9999978 magnetization augmentation part 6.1483220 magnetization Broyden mixing: rms(total) = 0.13803E-03 rms(broyden)= 0.13767E-03 rms(prec ) = 0.19290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7930 8.6493 5.5722 3.1270 2.4948 2.2115 1.4884 1.4884 1.0716 1.0716 1.2139 1.2139 1.0588 1.0588 0.9370 0.9370 0.9154 0.9154 0.8027 0.4485 0.4485 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.50967927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10380683 PAW double counting = 18936.86722732 -18792.39215180 entropy T*S EENTRO = 0.03868910 eigenvalues EBANDS = -2153.55839226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54179568 eV energy without entropy = -383.58048478 energy(sigma->0) = -383.55469205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.9893699E-04 (-0.3683857E-06) number of electron 183.9999978 magnetization augmentation part 6.1483297 magnetization Broyden mixing: rms(total) = 0.12605E-03 rms(broyden)= 0.12587E-03 rms(prec ) = 0.15463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8341 8.7997 5.9205 3.5288 2.5380 2.5380 2.0892 1.4606 1.0563 1.0563 1.2022 1.2022 0.9633 0.9633 1.0318 1.0318 0.9326 0.9326 0.8804 0.7956 0.4485 0.4485 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.50265933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10359408 PAW double counting = 18936.85081967 -18792.37577080 entropy T*S EENTRO = 0.03868285 eigenvalues EBANDS = -2153.56526548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54189462 eV energy without entropy = -383.58057747 energy(sigma->0) = -383.55478890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4031379E-04 (-0.2053372E-06) number of electron 183.9999978 magnetization augmentation part 6.1483325 magnetization Broyden mixing: rms(total) = 0.10972E-03 rms(broyden)= 0.10962E-03 rms(prec ) = 0.12265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8486 8.8451 6.0821 3.9173 2.5398 2.5398 2.0020 1.0823 1.0823 1.3774 1.3774 1.3845 1.3845 1.0599 1.0599 0.9308 0.9308 0.9277 0.8870 0.8870 0.7949 0.4485 0.4485 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.50730807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10364876 PAW double counting = 18936.89186625 -18792.41680184 entropy T*S EENTRO = 0.03868617 eigenvalues EBANDS = -2153.56073061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54193493 eV energy without entropy = -383.58062111 energy(sigma->0) = -383.55483033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1661611E-04 (-0.8572242E-07) number of electron 183.9999978 magnetization augmentation part 6.1483296 magnetization Broyden mixing: rms(total) = 0.46158E-04 rms(broyden)= 0.46128E-04 rms(prec ) = 0.57381E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8866 8.9285 6.4597 4.3799 2.7714 2.4187 2.1927 1.9048 1.0751 1.0751 1.3459 1.3459 1.2218 1.2218 1.0451 1.0451 0.9434 0.9434 0.9563 0.8911 0.8911 0.7965 0.4485 0.4485 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.50825682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10370998 PAW double counting = 18936.89966533 -18792.42458381 entropy T*S EENTRO = 0.03868563 eigenvalues EBANDS = -2153.55987626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54195155 eV energy without entropy = -383.58063718 energy(sigma->0) = -383.55484676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1048836E-04 (-0.7301266E-07) number of electron 183.9999978 magnetization augmentation part 6.1483206 magnetization Broyden mixing: rms(total) = 0.89859E-04 rms(broyden)= 0.89810E-04 rms(prec ) = 0.95037E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8582 8.9570 6.6012 4.4951 2.7854 2.3813 2.3813 1.4195 1.4195 1.0855 1.0855 1.3823 1.3823 1.3888 1.0433 1.0433 0.4485 0.4485 0.9318 0.9318 0.5293 0.9846 0.8744 0.8744 0.7906 0.7906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.50706834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10368714 PAW double counting = 18936.95254679 -18792.47747060 entropy T*S EENTRO = 0.03868474 eigenvalues EBANDS = -2153.56104616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54196204 eV energy without entropy = -383.58064678 energy(sigma->0) = -383.55485695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1844315E-05 (-0.1732203E-07) number of electron 183.9999978 magnetization augmentation part 6.1483206 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.66699880 -Hartree energ DENC = -20787.50695708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10367977 PAW double counting = 18936.95531464 -18792.48024053 entropy T*S EENTRO = 0.03868576 eigenvalues EBANDS = -2153.56115084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54196388 eV energy without entropy = -383.58064964 energy(sigma->0) = -383.55485914 -------------------------------------------------------------------------------------------------------- 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 -57.6044 2 -57.5224 3 -57.9221 4 -57.7110 5 -57.6363 6 -58.0404 7 -93.1702 8 -93.4785 9 -93.2664 10 -92.9820 11 -92.9355 12 -93.2512 13 -93.6078 14 -93.2957 15 -93.0299 16 -93.1718 17 -79.4779 18 -79.9009 19 -80.4130 20 -80.1695 21 -79.5692 22 -79.9312 23 -80.5226 24 -80.2983 25 -72.1415 26 -72.3258 27 -72.4695 28 -72.1582 29 -72.6849 30 -72.3581 31 -41.7063 32 -41.6275 33 -43.5233 34 -41.3336 35 -41.2803 36 -41.3672 37 -41.7176 38 -41.7411 39 -41.6882 40 -44.7607 41 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----------------------------------------------------------------------------------- 10.53262 11.10150 6.32922 0.010116 0.001961 -0.008417 10.91072 8.92157 8.52553 0.001247 -0.004497 -0.000945 13.66251 10.79251 6.17166 -0.002762 0.003199 0.000264 17.72579 6.55234 4.64976 0.001272 0.006844 0.000817 15.80486 7.39756 6.95386 0.000000 -0.000474 -0.006314 15.42088 4.55702 4.02643 -0.002428 0.000180 0.002196 9.96085 10.44075 7.99485 -0.054829 -0.028475 -0.011677 12.18958 11.94448 6.26582 -0.018886 -0.010681 0.006727 6.80354 10.11311 8.33381 -0.035762 -0.020672 0.011252 5.13427 8.45352 10.18396 -0.001545 0.019582 -0.013982 6.68321 7.13893 7.84495 -0.010989 0.017659 -0.011722 17.58227 7.22179 6.40485 -0.002754 -0.040618 0.006645 17.24741 4.77094 4.38035 0.006923 -0.003979 -0.008161 19.57372 9.61961 6.91026 -0.001281 -0.017800 0.010563 19.29791 11.79384 8.97022 0.291367 0.094615 0.100229 18.39163 12.31402 6.12612 -0.107626 0.050699 0.297649 10.05998 11.64524 9.12367 0.039844 0.043109 0.003247 8.37278 10.00014 7.87469 0.077433 0.012039 -0.008069 12.23788 12.83272 7.69188 0.022991 0.020568 0.010215 12.19917 12.96304 4.94968 0.052042 0.017937 -0.030573 18.44103 6.23979 7.42546 -0.008411 0.055500 0.001279 18.26224 8.72189 6.47987 0.022024 0.034880 0.006445 17.70450 3.99722 5.79445 -0.000164 0.013532 -0.001132 18.14022 4.03343 3.18137 0.016985 0.015902 0.041509 6.21481 8.53881 8.80548 0.000793 0.011320 -0.004908 6.71929 7.38479 6.14038 0.030548 0.000974 0.004447 3.70791 9.41925 10.07704 0.014687 0.013289 0.022457 19.10920 11.24148 7.31604 -0.042943 -0.002618 -0.119559 18.72232 11.92815 4.48890 0.260096 -0.086092 -0.305359 20.89113 12.19326 9.51804 -0.400506 -0.087870 -0.006268 10.51980 10.29301 5.57836 -0.000715 0.000425 0.004165 9.78456 11.84428 5.99827 -0.001345 -0.002285 0.002701 10.77329 12.28957 8.92672 -0.036010 -0.033617 0.008396 10.81115 8.10161 7.79815 -0.001813 -0.002609 0.000520 10.53109 8.56026 9.49319 -0.001256 -0.001391 0.002133 11.98196 9.14181 8.64942 0.002203 -0.000219 0.000693 14.61575 11.34536 6.16020 0.004105 0.004797 0.001264 13.61988 10.18069 5.25723 -0.000848 -0.001091 -0.003174 13.69154 10.10910 7.03303 -0.001481 0.000223 0.002732 12.99537 13.41988 7.84608 -0.024088 -0.012238 -0.004258 13.05038 13.13748 4.51662 -0.051166 -0.010595 0.023431 6.63129 11.02698 9.50361 -0.000306 0.001127 -0.002258 6.03920 10.64555 7.16793 -0.000566 0.001558 -0.002090 4.74843 7.01981 10.30641 -0.000256 -0.009590 0.006588 5.82611 8.94114 11.41191 0.000679 0.003797 -0.000065 8.06084 6.70581 8.21925 0.003992 -0.002960 -0.004553 5.68921 6.07141 8.15071 -0.001924 -0.005797 0.000437 7.51256 7.86683 5.72253 -0.024035 -0.011244 0.008040 5.86491 7.60084 5.63210 -0.007882 0.004573 -0.005621 3.70345 10.37212 10.43210 0.001557 -0.016508 -0.009261 3.02882 9.30061 9.32978 -0.005426 -0.000722 -0.005585 17.14329 7.18778 3.96033 0.003186 -0.001063 0.003737 18.78584 6.65477 4.35602 -0.003179 0.000218 0.001478 18.39524 5.29842 7.16212 -0.000692 -0.046365 -0.012481 15.23149 8.05713 6.28512 0.002916 0.001635 0.000741 15.76789 7.82656 7.96658 -0.001883 0.002121 0.004766 15.30085 6.41955 6.98863 -0.001563 0.000333 -0.000989 15.14179 3.49467 3.95731 0.004781 -0.004874 0.000487 15.14190 5.04035 3.07643 -0.002996 -0.002696 0.000411 14.80834 5.01437 4.81821 0.003100 -0.004844 0.001687 17.78823 3.03095 5.76024 0.008025 -0.011093 -0.004415 17.74298 3.95047 2.30207 -0.015326 -0.002567 -0.038532 20.23446 9.04494 8.11946 0.002265 -0.002626 0.000626 20.52421 9.61230 5.75950 -0.002905 0.002039 -0.002683 18.47792 13.03614 9.06959 -0.026755 0.021968 -0.006073 18.81234 10.73523 9.89536 -0.020820 -0.034835 0.016061 16.89697 12.30000 6.24484 0.048356 0.001925 -0.007683 18.90091 13.69139 6.39984 0.002573 -0.016611 -0.020194 18.23135 11.16099 4.03463 -0.019895 0.021435 0.008902 19.67381 12.00000 4.12105 -0.181899 -0.003866 0.078982 21.52652 11.44796 9.78305 0.091742 -0.075232 0.023904 21.39484 12.97172 9.10872 0.100065 0.119354 -0.061829 ----------------------------------------------------------------------------------- total drift: -0.004188 -0.026764 0.015154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5419638823 eV energy without entropy= -383.5806496407 energy(sigma->0) = -383.55485914 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.491 0.013 2.176 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.672 0.959 0.317 1.948 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.980 0.235 1.895 12 0.667 0.959 0.335 1.961 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.913 15 0.678 0.980 0.236 1.895 16 0.679 0.980 0.240 1.899 17 1.244 2.947 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.201 20 1.246 2.942 0.010 4.198 21 1.245 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.236 0.014 3.213 30 0.963 2.237 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.163 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 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 0.149 0.006 0.000 0.156 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 0.153 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.159 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508482. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8004. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 303.680 User time (sec): 299.428 System time (sec): 4.252 Elapsed time (sec): 304.149 Maximum memory used (kb): 2866460. Average memory used (kb): N/A Minor page faults: 248312 Major page faults: 0 Voluntary context switches: 4955