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 09:35:05 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.259 0.397 0.267- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.639 0.498- 53 1.10 52 1.10 13 1.87 12 1.87 5 0.558 0.580 0.506- 55 1.10 56 1.10 57 1.11 12 1.86 6 0.603 0.775 0.497- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.64 17 1.65 2 1.87 1 1.89 8 0.162 0.536 0.233- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.354 0.541 0.349- 42 1.48 43 1.50 18 1.66 25 1.74 10 0.441 0.475 0.347- 44 1.49 45 1.50 27 1.73 25 1.74 11 0.368 0.424 0.473- 46 1.50 47 1.50 26 1.72 25 1.75 12 0.614 0.575 0.452- 21 1.65 22 1.66 5 1.86 4 1.87 13 0.651 0.725 0.453- 24 1.66 23 1.68 4 1.87 6 1.87 14 0.643 0.421 0.447- 63 1.47 64 1.50 22 1.65 28 1.73 15 0.578 0.320 0.375- 66 1.47 65 1.49 30 1.71 28 1.82 16 0.572 0.364 0.569- 68 1.48 67 1.50 28 1.71 29 1.77 17 0.274 0.520 0.173- 33 0.99 7 1.65 18 0.302 0.512 0.342- 7 1.64 9 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.67 20 0.126 0.597 0.262- 41 0.97 8 1.67 21 0.608 0.583 0.343- 54 0.97 12 1.65 22 0.634 0.500 0.475- 14 1.65 12 1.66 23 0.648 0.713 0.342- 61 0.97 13 1.68 24 0.698 0.767 0.469- 62 0.97 13 1.66 25 0.388 0.477 0.391- 10 1.74 9 1.74 11 1.75 26 0.338 0.460 0.559- 49 1.01 48 1.02 11 1.72 27 0.461 0.556 0.349- 51 1.01 50 1.02 10 1.73 28 0.598 0.370 0.468- 16 1.71 14 1.73 15 1.82 29 0.608 0.385 0.657- 69 1.04 70 1.05 16 1.77 30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.71 31 0.197 0.500 0.372- 1 1.10 32 0.216 0.579 0.337- 1 1.11 33 0.249 0.544 0.143- 17 0.99 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.240- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.584 0.287- 20 0.97 42 0.370 0.562 0.260- 9 1.48 43 0.352 0.599 0.411- 9 1.50 44 0.466 0.424 0.399- 10 1.49 45 0.443 0.455 0.250- 10 1.50 46 0.336 0.374 0.432- 11 1.50 47 0.407 0.389 0.512- 11 1.50 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.01 50 0.487 0.569 0.308- 27 1.02 51 0.465 0.579 0.408- 27 1.01 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.621 0.486- 4 1.10 54 0.622 0.624 0.319- 21 0.97 55 0.558 0.572 0.578- 5 1.10 56 0.538 0.540 0.475- 5 1.10 57 0.542 0.628 0.491- 5 1.11 58 0.602 0.826 0.468- 6 1.10 59 0.605 0.781 0.570- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.802 0.514- 24 0.97 63 0.655 0.416 0.351- 14 1.47 64 0.683 0.401 0.503- 14 1.50 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.363 0.298- 15 1.47 67 0.535 0.414 0.580- 16 1.50 68 0.556 0.295 0.584- 16 1.48 69 0.614 0.435 0.674- 29 1.04 70 0.636 0.355 0.673- 29 1.05 71 0.637 0.268 0.293- 30 1.02 72 0.621 0.219 0.377- 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) 0.208221530 0.528129060 0.313753750 0.259468640 0.397299360 0.266508660 0.129528150 0.457208380 0.215279470 0.653708040 0.638522490 0.498186700 0.558085500 0.579719570 0.505524200 0.602586850 0.775169210 0.497471930 0.262144730 0.490507890 0.272336820 0.161587270 0.536479660 0.233115660 0.353541910 0.540510680 0.348988060 0.441306410 0.474860490 0.346562990 0.367630140 0.423583990 0.472847480 0.613996440 0.575083530 0.452249560 0.650596550 0.725310910 0.453065070 0.643357780 0.421297040 0.446629910 0.578049420 0.319698340 0.374968410 0.572162640 0.364456090 0.568680430 0.273823390 0.520485840 0.172587300 0.301849800 0.511691700 0.341751540 0.185807430 0.562843430 0.138878570 0.126498990 0.597488560 0.262189010 0.608477590 0.583436580 0.343132710 0.634340120 0.499937590 0.475481950 0.647625110 0.713226040 0.342401590 0.697802960 0.767224000 0.469197390 0.387795060 0.477484330 0.390717050 0.338283660 0.460300660 0.558625870 0.461312720 0.555915030 0.348524790 0.598131270 0.370301930 0.467689990 0.608372200 0.384966990 0.657351070 0.612044680 0.256838380 0.337934150 0.196586370 0.500050250 0.372462480 0.216269940 0.579102880 0.337230830 0.248955550 0.544003200 0.143097650 0.254073630 0.373794240 0.332034810 0.291137310 0.377874740 0.239724090 0.232717030 0.380908810 0.221398890 0.103222470 0.464051290 0.165166400 0.113727380 0.440067190 0.277474790 0.151513700 0.416782040 0.191959700 0.166946410 0.586039720 0.096292780 0.097815610 0.584459010 0.286837500 0.370075590 0.561549430 0.260261680 0.351925950 0.599335170 0.411098750 0.466397280 0.424083680 0.399266780 0.443393790 0.455271630 0.250064740 0.336325320 0.373820490 0.432469220 0.407303010 0.388614560 0.511972300 0.306620070 0.476920480 0.546610030 0.353744370 0.491804350 0.601709340 0.487216260 0.568656300 0.307761320 0.465047660 0.578708300 0.408375750 0.649134500 0.639821770 0.571185960 0.687971020 0.620941820 0.485735530 0.622135250 0.623615140 0.319183430 0.557947260 0.572374060 0.577958470 0.537733570 0.540165560 0.474826020 0.541976520 0.628439770 0.490879430 0.601524370 0.825586640 0.468332510 0.604719340 0.780814600 0.570408750 0.570383420 0.751044290 0.483048500 0.654035390 0.750947950 0.304181360 0.697848170 0.802102070 0.514465840 0.654501110 0.416420100 0.351251280 0.682640100 0.401081080 0.502818580 0.536218730 0.289140330 0.410409280 0.569846260 0.363406520 0.297974000 0.535070310 0.413699310 0.579932400 0.556492700 0.295360970 0.584078420 0.614167650 0.434587480 0.673867820 0.635999680 0.354768890 0.672627910 0.636731120 0.268388970 0.293282690 0.621449870 0.218719790 0.377458000 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) 0.20822153 0.52812906 0.31375375 0.25946864 0.39729936 0.26650866 0.12952815 0.45720838 0.21527947 0.65370804 0.63852249 0.49818670 0.55808550 0.57971957 0.50552420 0.60258685 0.77516921 0.49747193 0.26214473 0.49050789 0.27233682 0.16158727 0.53647966 0.23311566 0.35354191 0.54051068 0.34898806 0.44130641 0.47486049 0.34656299 0.36763014 0.42358399 0.47284748 0.61399644 0.57508353 0.45224956 0.65059655 0.72531091 0.45306507 0.64335778 0.42129704 0.44662991 0.57804942 0.31969834 0.37496841 0.57216264 0.36445609 0.56868043 0.27382339 0.52048584 0.17258730 0.30184980 0.51169170 0.34175154 0.18580743 0.56284343 0.13887857 0.12649899 0.59748856 0.26218901 0.60847759 0.58343658 0.34313271 0.63434012 0.49993759 0.47548195 0.64762511 0.71322604 0.34240159 0.69780296 0.76722400 0.46919739 0.38779506 0.47748433 0.39071705 0.33828366 0.46030066 0.55862587 0.46131272 0.55591503 0.34852479 0.59813127 0.37030193 0.46768999 0.60837220 0.38496699 0.65735107 0.61204468 0.25683838 0.33793415 0.19658637 0.50005025 0.37246248 0.21626994 0.57910288 0.33723083 0.24895555 0.54400320 0.14309765 0.25407363 0.37379424 0.33203481 0.29113731 0.37787474 0.23972409 0.23271703 0.38090881 0.22139889 0.10322247 0.46405129 0.16516640 0.11372738 0.44006719 0.27747479 0.15151370 0.41678204 0.19195970 0.16694641 0.58603972 0.09629278 0.09781561 0.58445901 0.28683750 0.37007559 0.56154943 0.26026168 0.35192595 0.59933517 0.41109875 0.46639728 0.42408368 0.39926678 0.44339379 0.45527163 0.25006474 0.33632532 0.37382049 0.43246922 0.40730301 0.38861456 0.51197230 0.30662007 0.47692048 0.54661003 0.35374437 0.49180435 0.60170934 0.48721626 0.56865630 0.30776132 0.46504766 0.57870830 0.40837575 0.64913450 0.63982177 0.57118596 0.68797102 0.62094182 0.48573553 0.62213525 0.62361514 0.31918343 0.55794726 0.57237406 0.57795847 0.53773357 0.54016556 0.47482602 0.54197652 0.62843977 0.49087943 0.60152437 0.82558664 0.46833251 0.60471934 0.78081460 0.57040875 0.57038342 0.75104429 0.48304850 0.65403539 0.75094795 0.30418136 0.69784817 0.80210207 0.51446584 0.65450111 0.41642010 0.35125128 0.68264010 0.40108108 0.50281858 0.53621873 0.28914033 0.41040928 0.56984626 0.36340652 0.29797400 0.53507031 0.41369931 0.57993240 0.55649270 0.29536097 0.58407842 0.61416765 0.43458748 0.67386782 0.63599968 0.35476889 0.67262791 0.63673112 0.26838897 0.29328269 0.62144987 0.21871979 0.37745800 position of ions in cartesian coordinates (Angst): 6.24664590 10.56258120 4.70630625 7.78405920 7.94598720 3.99762990 3.88584450 9.14416760 3.22919205 19.61124120 12.77044980 7.47280050 16.74256500 11.59439140 7.58286300 18.07760550 15.50338420 7.46207895 7.86434190 9.81015780 4.08505230 4.84761810 10.72959320 3.49673490 10.60625730 10.81021360 5.23482090 13.23919230 9.49720980 5.19844485 11.02890420 8.47167980 7.09271220 18.41989320 11.50167060 6.78374340 19.51789650 14.50621820 6.79597605 19.30073340 8.42594080 6.69944865 17.34148260 6.39396680 5.62452615 17.16487920 7.28912180 8.53020645 8.21470170 10.40971680 2.58880950 9.05549400 10.23383400 5.12627310 5.57422290 11.25686860 2.08317855 3.79496970 11.94977120 3.93283515 18.25432770 11.66873160 5.14699065 19.03020360 9.99875180 7.13222925 19.42875330 14.26452080 5.13602385 20.93408880 15.34448000 7.03796085 11.63385180 9.54968660 5.86075575 10.14850980 9.20601320 8.37938805 13.83938160 11.11830060 5.22787185 17.94393810 7.40603860 7.01534985 18.25116600 7.69933980 9.86026605 18.36134040 5.13676760 5.06901225 5.89759110 10.00100500 5.58693720 6.48809820 11.58205760 5.05846245 7.46866650 10.88006400 2.14646475 7.62220890 7.47588480 4.98052215 8.73411930 7.55749480 3.59586135 6.98151090 7.61817620 3.32098335 3.09667410 9.28102580 2.47749600 3.41182140 8.80134380 4.16212185 4.54541100 8.33564080 2.87939550 5.00839230 11.72079440 1.44439170 2.93446830 11.68918020 4.30256250 11.10226770 11.23098860 3.90392520 10.55777850 11.98670340 6.16648125 13.99191840 8.48167360 5.98900170 13.30181370 9.10543260 3.75097110 10.08975960 7.47640980 6.48703830 12.21909030 7.77229120 7.67958450 9.19860210 9.53840960 8.19915045 10.61233110 9.83608700 9.02564010 14.61648780 11.37312600 4.61641980 13.95142980 11.57416600 6.12563625 19.47403500 12.79643540 8.56778940 20.63913060 12.41883640 7.28603295 18.66405750 12.47230280 4.78775145 16.73841780 11.44748120 8.66937705 16.13200710 10.80331120 7.12239030 16.25929560 12.56879540 7.36319145 18.04573110 16.51173280 7.02498765 18.14158020 15.61629200 8.55613125 17.11150260 15.02088580 7.24572750 19.62106170 15.01895900 4.56272040 20.93544510 16.04204140 7.71698760 19.63503330 8.32840200 5.26876920 20.47920300 8.02162160 7.54227870 16.08656190 5.78280660 6.15613920 17.09538780 7.26813040 4.46961000 16.05210930 8.27398620 8.69898600 16.69478100 5.90721940 8.76117630 18.42502950 8.69174960 10.10801730 19.07999040 7.09537780 10.08941865 19.10193360 5.36777940 4.39924035 18.64349610 4.37439580 5.66187000 -------------------------------------------------------------------------------------------------------- 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 2379 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447085E+04 (-0.4419258E+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 = 14165.19908827 -Hartree energ DENC = -19685.09784782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72813229 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00470236 eigenvalues EBANDS = -1102.58948433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.08513824 eV energy without entropy = 1447.08984060 energy(sigma->0) = 1447.08670569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220183E+04 (-0.1143718E+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 = 14165.19908827 -Hartree energ DENC = -19685.09784782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72813229 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05301673 eigenvalues EBANDS = -2322.83059009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 226.90175157 eV energy without entropy = 226.84873484 energy(sigma->0) = 226.88407933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5890340E+03 (-0.5858955E+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 = 14165.19908827 -Hartree energ DENC = -19685.09784782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72813229 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04951698 eigenvalues EBANDS = -2911.86110532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.13226340 eV energy without entropy = -362.18178039 energy(sigma->0) = -362.14876907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7102669E+02 (-0.7075368E+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 = 14165.19908827 -Hartree energ DENC = -19685.09784782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72813229 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04021051 eigenvalues EBANDS = -2982.87848426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.15894882 eV energy without entropy = -433.19915933 energy(sigma->0) = -433.17235233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1603745E+01 (-0.1600983E+01) number of electron 183.9999880 magnetization augmentation part 8.2748262 magnetization Broyden mixing: rms(total) = 0.42595E+01 rms(broyden)= 0.42570E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -19685.09784782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72813229 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04035945 eigenvalues EBANDS = -2984.48237789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.76269351 eV energy without entropy = -434.80305296 energy(sigma->0) = -434.77614666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586379E+02 (-0.1477370E+02) number of electron 183.9999905 magnetization augmentation part 6.3802436 magnetization Broyden mixing: rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01 rms(prec ) = 0.21203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20113.64696998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.01208334 PAW double counting = 10123.99905542 -9978.50084027 entropy T*S EENTRO = 0.01428167 eigenvalues EBANDS = -2530.21730795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.89890391 eV energy without entropy = -388.91318558 energy(sigma->0) = -388.90366447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3486839E+01 (-0.1264155E+01) number of electron 183.9999909 magnetization augmentation part 6.0898966 magnetization Broyden mixing: rms(total) = 0.10367E+01 rms(broyden)= 0.10365E+01 rms(prec ) = 0.10616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20255.41608277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.18982759 PAW double counting = 15027.71305650 -14882.92663726 entropy T*S EENTRO = 0.02239906 eigenvalues EBANDS = -2392.43542222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.41206525 eV energy without entropy = -385.43446430 energy(sigma->0) = -385.41953160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1471522E+01 (-0.1737344E+00) number of electron 183.9999907 magnetization augmentation part 6.1843084 magnetization Broyden mixing: rms(total) = 0.41944E+00 rms(broyden)= 0.41940E+00 rms(prec ) = 0.43858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 2.3259 1.0827 1.0827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20329.01615622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.18332838 PAW double counting = 17238.44486094 -17093.86988987 entropy T*S EENTRO = 0.04602000 eigenvalues EBANDS = -2321.16949992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94054282 eV energy without entropy = -383.98656282 energy(sigma->0) = -383.95588282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5525237E+00 (-0.7037915E-01) number of electron 183.9999908 magnetization augmentation part 6.1561122 magnetization Broyden mixing: rms(total) = 0.13811E+00 rms(broyden)= 0.13787E+00 rms(prec ) = 0.15723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 2.3207 1.0723 1.0723 0.6648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20416.19144166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53916661 PAW double counting = 18968.58340931 -18824.32171721 entropy T*S EENTRO = 0.04348166 eigenvalues EBANDS = -2237.48171174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38801915 eV energy without entropy = -383.43150081 energy(sigma->0) = -383.40251304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5624546E-01 (-0.3508840E-01) number of electron 183.9999907 magnetization augmentation part 6.1469913 magnetization Broyden mixing: rms(total) = 0.82896E-01 rms(broyden)= 0.82662E-01 rms(prec ) = 0.10088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 2.2585 1.4415 1.0491 1.0491 0.4720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20427.55660715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80246191 PAW double counting = 18983.50185598 -18839.21055859 entropy T*S EENTRO = 0.04831327 eigenvalues EBANDS = -2226.35803298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33177369 eV energy without entropy = -383.38008696 energy(sigma->0) = -383.34787811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3036454E-01 (-0.5291520E-02) number of electron 183.9999909 magnetization augmentation part 6.1427208 magnetization Broyden mixing: rms(total) = 0.97892E-01 rms(broyden)= 0.97707E-01 rms(prec ) = 0.11457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1212 2.2453 1.5321 1.0516 1.0516 0.4234 0.4234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20445.20596144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12096239 PAW double counting = 18980.74098148 -18836.38319905 entropy T*S EENTRO = 0.05418865 eigenvalues EBANDS = -2209.06917505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30140915 eV energy without entropy = -383.35559780 energy(sigma->0) = -383.31947203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1320577E-01 (-0.1582135E-01) number of electron 183.9999907 magnetization augmentation part 6.1446203 magnetization Broyden mixing: rms(total) = 0.78688E-01 rms(broyden)= 0.78263E-01 rms(prec ) = 0.93947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1868 2.2320 2.2320 1.1054 1.1054 0.8979 0.5222 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20450.63962083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21539670 PAW double counting = 18979.62864871 -18835.25640263 entropy T*S EENTRO = 0.05290424 eigenvalues EBANDS = -2203.72992343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28820338 eV energy without entropy = -383.34110762 energy(sigma->0) = -383.30583812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2233398E-01 (-0.2181141E-02) number of electron 183.9999908 magnetization augmentation part 6.1443843 magnetization Broyden mixing: rms(total) = 0.68933E-01 rms(broyden)= 0.68725E-01 rms(prec ) = 0.79669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 2.5555 2.5555 1.1375 1.1375 1.0208 0.5654 0.5654 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20471.76020924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56886370 PAW double counting = 18969.06704388 -18824.63759953 entropy T*S EENTRO = 0.05178414 eigenvalues EBANDS = -2182.99654622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26586940 eV energy without entropy = -383.31765354 energy(sigma->0) = -383.28313078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3362989E-02 (-0.1564439E-01) number of electron 183.9999909 magnetization augmentation part 6.1400578 magnetization Broyden mixing: rms(total) = 0.70315E-01 rms(broyden)= 0.69939E-01 rms(prec ) = 0.80300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 2.7134 2.7134 1.0930 1.0930 1.0249 0.8911 0.5274 0.5274 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20486.50807324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79091086 PAW double counting = 18961.34833751 -18816.88711983 entropy T*S EENTRO = 0.05375237 eigenvalues EBANDS = -2168.50110795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26250641 eV energy without entropy = -383.31625878 energy(sigma->0) = -383.28042387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3395714E-02 (-0.9209274E-03) number of electron 183.9999908 magnetization augmentation part 6.1400416 magnetization Broyden mixing: rms(total) = 0.15690E-01 rms(broyden)= 0.15399E-01 rms(prec ) = 0.23385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2220 3.2514 2.5373 1.0794 1.0854 1.0854 0.9546 0.9546 0.5278 0.5278 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20494.53456030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89478250 PAW double counting = 18949.99016742 -18805.52049770 entropy T*S EENTRO = 0.04961114 eigenvalues EBANDS = -2160.57940763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25911070 eV energy without entropy = -383.30872184 energy(sigma->0) = -383.27564774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9696010E-02 (-0.6053235E-03) number of electron 183.9999908 magnetization augmentation part 6.1379442 magnetization Broyden mixing: rms(total) = 0.14582E-01 rms(broyden)= 0.14569E-01 rms(prec ) = 0.19574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 3.6235 2.5081 1.3521 1.3521 1.0260 1.0260 0.7834 0.7834 0.5277 0.5277 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20504.17933993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98687583 PAW double counting = 18933.41809295 -18788.93977971 entropy T*S EENTRO = 0.05035313 eigenvalues EBANDS = -2151.04580285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26880671 eV energy without entropy = -383.31915984 energy(sigma->0) = -383.28559108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8603926E-02 (-0.3426959E-03) number of electron 183.9999908 magnetization augmentation part 6.1378565 magnetization Broyden mixing: rms(total) = 0.12146E-01 rms(broyden)= 0.12095E-01 rms(prec ) = 0.15488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 4.5145 2.5110 2.3137 0.8695 0.8695 1.0770 1.0770 0.9637 0.9637 0.5303 0.5303 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20510.81537506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03372152 PAW double counting = 18923.34919405 -18778.86800357 entropy T*S EENTRO = 0.04992387 eigenvalues EBANDS = -2144.46766532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27741063 eV energy without entropy = -383.32733451 energy(sigma->0) = -383.29405192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1240833E-01 (-0.2614000E-03) number of electron 183.9999908 magnetization augmentation part 6.1375227 magnetization Broyden mixing: rms(total) = 0.66690E-02 rms(broyden)= 0.66510E-02 rms(prec ) = 0.84186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 5.2300 2.5705 2.5705 1.2784 1.0458 1.0458 0.8903 0.8903 0.9057 0.9057 0.5305 0.5305 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20518.35998942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06791337 PAW double counting = 18914.97047857 -18770.48818846 entropy T*S EENTRO = 0.04983065 eigenvalues EBANDS = -2136.97065754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28981896 eV energy without entropy = -383.33964961 energy(sigma->0) = -383.30642918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8121155E-02 (-0.9568612E-04) number of electron 183.9999908 magnetization augmentation part 6.1381924 magnetization Broyden mixing: rms(total) = 0.41528E-02 rms(broyden)= 0.41436E-02 rms(prec ) = 0.52514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 5.7022 2.7407 2.5138 1.2160 1.1329 1.1329 1.0677 1.0677 0.7863 0.7863 0.5307 0.5307 0.6830 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20521.01541753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07060237 PAW double counting = 18916.26785700 -18771.78483189 entropy T*S EENTRO = 0.04999056 eigenvalues EBANDS = -2134.32693449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29794012 eV energy without entropy = -383.34793067 energy(sigma->0) = -383.31460363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4576236E-02 (-0.1949877E-04) number of electron 183.9999908 magnetization augmentation part 6.1378778 magnetization Broyden mixing: rms(total) = 0.31681E-02 rms(broyden)= 0.31675E-02 rms(prec ) = 0.40446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5449 6.5247 3.0628 2.3798 2.1788 1.2107 1.2107 1.0087 1.0087 0.8090 0.8090 0.8463 0.8463 0.5306 0.5306 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20522.06585885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06936189 PAW double counting = 18919.49875625 -18775.01554186 entropy T*S EENTRO = 0.04991613 eigenvalues EBANDS = -2133.27994378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30251635 eV energy without entropy = -383.35243248 energy(sigma->0) = -383.31915506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7120123E-02 (-0.4483405E-04) number of electron 183.9999908 magnetization augmentation part 6.1378776 magnetization Broyden mixing: rms(total) = 0.16403E-02 rms(broyden)= 0.16351E-02 rms(prec ) = 0.21428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5680 7.0216 3.3390 2.2984 2.2984 1.2793 1.0704 1.0704 1.0739 1.0739 0.7941 0.7941 0.8488 0.8488 0.5306 0.5306 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.12683184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05784441 PAW double counting = 18925.65118681 -18781.16624131 entropy T*S EENTRO = 0.04993934 eigenvalues EBANDS = -2132.21632774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30963647 eV energy without entropy = -383.35957581 energy(sigma->0) = -383.32628292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2371826E-02 (-0.9552886E-05) number of electron 183.9999908 magnetization augmentation part 6.1376703 magnetization Broyden mixing: rms(total) = 0.15659E-02 rms(broyden)= 0.15636E-02 rms(prec ) = 0.19139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 7.6152 3.9111 2.4637 2.4637 1.8447 1.2276 1.0245 1.0245 1.0736 1.0736 0.8031 0.8031 0.8279 0.8279 0.5306 0.5306 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.45145375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05607187 PAW double counting = 18926.87433426 -18782.38950287 entropy T*S EENTRO = 0.04993832 eigenvalues EBANDS = -2131.89218999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31200830 eV energy without entropy = -383.36194662 energy(sigma->0) = -383.32865441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2386218E-02 (-0.1514823E-04) number of electron 183.9999908 magnetization augmentation part 6.1375973 magnetization Broyden mixing: rms(total) = 0.70097E-03 rms(broyden)= 0.69861E-03 rms(prec ) = 0.87189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6461 7.7601 4.1902 2.4958 2.4958 1.5755 1.4791 1.0100 1.0100 1.0165 1.0165 1.0360 0.8139 0.8139 0.8196 0.8196 0.5306 0.5306 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.63769715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05177472 PAW double counting = 18927.29506481 -18782.81033283 entropy T*S EENTRO = 0.04996459 eigenvalues EBANDS = -2131.70396252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31439452 eV energy without entropy = -383.36435910 energy(sigma->0) = -383.33104938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4208656E-03 (-0.1034073E-05) number of electron 183.9999908 magnetization augmentation part 6.1375813 magnetization Broyden mixing: rms(total) = 0.59983E-03 rms(broyden)= 0.59803E-03 rms(prec ) = 0.73914E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7040 8.0744 4.5568 2.5474 2.5474 1.8967 1.8967 1.1523 1.1347 1.1347 1.0333 1.0333 0.2163 0.8096 0.8096 0.5306 0.5306 0.8234 0.8234 0.8257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.69477507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05169631 PAW double counting = 18927.27319172 -18782.78852136 entropy T*S EENTRO = 0.04992891 eigenvalues EBANDS = -2131.64712978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31481538 eV energy without entropy = -383.36474430 energy(sigma->0) = -383.33145835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5433249E-03 (-0.2944324E-05) number of electron 183.9999908 magnetization augmentation part 6.1376311 magnetization Broyden mixing: rms(total) = 0.38396E-03 rms(broyden)= 0.38350E-03 rms(prec ) = 0.45838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7253 8.3620 5.2671 2.8692 2.5502 2.0700 1.4989 0.2163 1.1478 1.1478 0.5306 0.5306 0.9887 0.9887 0.8124 0.8124 1.1335 0.9858 0.9858 0.8038 0.8038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.73115281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05049650 PAW double counting = 18926.33002191 -18781.84530847 entropy T*S EENTRO = 0.04992731 eigenvalues EBANDS = -2131.61013702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31535871 eV energy without entropy = -383.36528602 energy(sigma->0) = -383.33200115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1814216E-03 (-0.5028712E-06) number of electron 183.9999908 magnetization augmentation part 6.1376207 magnetization Broyden mixing: rms(total) = 0.31069E-03 rms(broyden)= 0.31063E-03 rms(prec ) = 0.36284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7244 8.4838 5.3624 2.9947 2.5557 2.0004 1.7317 1.1896 1.1896 0.2163 0.5306 0.5306 1.0354 1.0354 1.1127 1.1127 0.8093 0.8093 0.9850 0.8549 0.8549 0.8177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.75120535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05080232 PAW double counting = 18926.23634729 -18781.75172267 entropy T*S EENTRO = 0.04993563 eigenvalues EBANDS = -2131.59049123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31554013 eV energy without entropy = -383.36547576 energy(sigma->0) = -383.33218534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8892349E-04 (-0.3790040E-06) number of electron 183.9999908 magnetization augmentation part 6.1376013 magnetization Broyden mixing: rms(total) = 0.18512E-03 rms(broyden)= 0.18424E-03 rms(prec ) = 0.22976E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7514 8.5594 5.7868 3.2536 2.4000 2.1693 2.1693 0.2163 1.1517 1.1517 1.3304 0.5306 0.5306 1.0340 1.0340 0.8108 0.8108 1.0637 1.0637 0.9027 0.9027 0.8298 0.8298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.76542980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05088880 PAW double counting = 18926.16790014 -18781.68330402 entropy T*S EENTRO = 0.04993856 eigenvalues EBANDS = -2131.57641661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31562905 eV energy without entropy = -383.36556762 energy(sigma->0) = -383.33227524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8700912E-04 (-0.2680474E-06) number of electron 183.9999908 magnetization augmentation part 6.1375900 magnetization Broyden mixing: rms(total) = 0.20510E-03 rms(broyden)= 0.20481E-03 rms(prec ) = 0.22699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7660 8.6498 6.0356 3.6177 2.5338 2.4701 2.0694 1.4073 1.0556 1.0556 0.2163 1.1900 0.5306 0.5306 1.0545 1.0545 1.0100 1.0100 0.8104 0.8104 0.9317 0.9317 0.8213 0.8213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.77824635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05094926 PAW double counting = 18926.15135953 -18781.66682729 entropy T*S EENTRO = 0.04993795 eigenvalues EBANDS = -2131.56368304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31571606 eV energy without entropy = -383.36565402 energy(sigma->0) = -383.33236205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3254089E-04 (-0.1401749E-06) number of electron 183.9999908 magnetization augmentation part 6.1375863 magnetization Broyden mixing: rms(total) = 0.17334E-03 rms(broyden)= 0.17291E-03 rms(prec ) = 0.19140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8042 8.7063 6.3351 4.0357 2.6974 2.5984 2.0460 1.7035 1.2186 1.2186 0.2163 1.3152 1.1104 1.1104 1.0226 1.0226 0.5306 0.5306 0.8102 0.8102 0.8707 0.8707 0.8870 0.8171 0.8171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.78278580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05077586 PAW double counting = 18926.07504431 -18781.59045948 entropy T*S EENTRO = 0.04993632 eigenvalues EBANDS = -2131.55905367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31574860 eV energy without entropy = -383.36568492 energy(sigma->0) = -383.33239404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2201412E-04 (-0.1534421E-06) number of electron 183.9999908 magnetization augmentation part 6.1376024 magnetization Broyden mixing: rms(total) = 0.15777E-03 rms(broyden)= 0.15771E-03 rms(prec ) = 0.17077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8102 8.7854 6.6724 4.3849 2.8876 2.4317 2.0377 2.0377 1.1795 1.1795 0.2163 0.5306 0.5306 1.2171 1.1210 1.1210 1.0181 1.0181 0.8098 0.8098 1.0085 1.0085 0.8306 0.8306 0.7944 0.7944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.78585082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05062101 PAW double counting = 18926.13302758 -18781.64837358 entropy T*S EENTRO = 0.04993571 eigenvalues EBANDS = -2131.55592438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31577062 eV energy without entropy = -383.36570633 energy(sigma->0) = -383.33241585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6520599E-05 (-0.4626823E-07) number of electron 183.9999908 magnetization augmentation part 6.1376024 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14165.19908827 -Hartree energ DENC = -20523.78819543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05064688 PAW double counting = 18926.16202380 -18781.67738639 entropy T*S EENTRO = 0.04993538 eigenvalues EBANDS = -2131.55359525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31577714 eV energy without entropy = -383.36571252 energy(sigma->0) = -383.33242227 -------------------------------------------------------------------------------------------------------- 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 -57.5022 2 -57.3431 3 -57.9303 4 -57.6413 5 -57.5570 6 -58.0620 7 -92.9757 8 -93.4585 9 -93.0717 10 -92.7869 11 -92.7546 12 -93.1516 13 -93.5935 14 -93.1078 15 -92.9897 16 -92.8357 17 -79.3116 18 -79.7168 19 -80.3996 20 -80.1787 21 -79.5908 22 -79.6774 23 -80.4829 24 -80.3107 25 -72.0142 26 -72.2122 27 -72.2232 28 -71.9471 29 -72.3252 30 -72.3813 31 -41.6538 32 -41.5392 33 -43.2994 34 -41.1301 35 -41.0922 36 -41.2125 37 -41.7545 38 -41.7701 39 -41.6923 40 -44.7117 41 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-.516E-04 0.385E-04 0.375E+02 -.268E+01 -.285E+02 -.398E+02 0.461E+01 0.287E+02 0.228E+01 -.201E+01 -.372E+00 0.159E-03 -.700E-04 0.714E-04 0.177E+02 0.574E+02 -.257E+02 -.188E+02 -.605E+02 0.262E+02 0.103E+01 0.295E+01 -.545E+00 0.114E-03 0.765E-04 0.145E-04 -.257E+02 -.561E+02 -.556E+02 0.266E+02 0.617E+02 0.571E+02 -.106E+01 -.646E+01 -.167E+01 -.450E-04 -.345E-03 -.913E-04 -.727E+02 0.557E+02 -.453E+02 0.768E+02 -.586E+02 0.464E+02 -.505E+01 0.377E+01 -.148E+01 -.259E-03 0.182E-03 -.109E-03 -.694E+02 0.110E+02 0.646E+02 0.742E+02 -.960E+01 -.691E+02 -.500E+01 -.155E+01 0.466E+01 -.609E-04 0.803E-05 0.104E-03 -.348E+02 0.846E+02 -.321E+02 0.369E+02 -.906E+02 0.368E+02 -.202E+01 0.570E+01 -.433E+01 -.229E-04 0.133E-03 -.291E-04 ----------------------------------------------------------------------------------------------- 0.404E+02 -.612E+02 -.374E+02 -.405E-12 0.128E-12 0.242E-12 -.404E+02 0.612E+02 0.374E+02 0.190E-02 -.460E-02 0.436E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24665 10.56258 4.70631 0.138781 0.024205 -0.049585 7.78406 7.94599 3.99763 0.094654 -0.050870 0.064723 3.88584 9.14417 3.22919 0.069366 0.008369 0.032113 19.61124 12.77045 7.47280 -0.006844 0.238202 0.008819 16.74256 11.59439 7.58286 -0.244577 0.286935 -0.236121 18.07761 15.50338 7.46208 -0.050775 -0.026223 0.000112 7.86434 9.81016 4.08505 -0.449387 -0.197512 -0.183931 4.84762 10.72959 3.49673 -0.044426 0.020538 0.064493 10.60626 10.81021 5.23482 -0.315226 0.173743 0.093260 13.23919 9.49721 5.19844 0.115150 0.039659 -0.221188 11.02890 8.47168 7.09271 0.038549 -0.423623 0.169468 18.41989 11.50167 6.78374 0.148717 -0.444090 0.193283 19.51790 14.50622 6.79598 -0.018318 -0.202123 -0.092237 19.30073 8.42594 6.69945 0.192441 0.395779 0.879888 17.34148 6.39397 5.62453 0.119837 0.372060 1.162911 17.16488 7.28912 8.53021 0.374831 0.622032 1.452804 8.21470 10.40972 2.58881 -0.140227 0.256781 -0.236359 9.05549 10.23383 5.12627 0.462639 0.156362 0.275152 5.57422 11.25687 2.08318 -0.038956 0.042065 -0.055890 3.79497 11.94977 3.93284 -0.154194 -0.050933 0.025166 18.25433 11.66873 5.14699 -0.153690 -0.328751 0.112031 19.03020 9.99875 7.13223 -0.064622 0.059034 -0.229948 19.42875 14.26452 5.13602 -0.107667 -0.094706 0.206455 20.93409 15.34448 7.03796 0.074236 0.247331 0.188835 11.63385 9.54969 5.86076 0.019416 0.071610 -0.137542 10.14851 9.20601 8.37939 -0.289000 0.082193 -0.095984 13.83938 11.11830 5.22787 0.159596 -0.054852 -0.175470 17.94394 7.40604 7.01535 -0.169565 -0.708890 -1.789653 18.25117 7.69934 9.86027 0.607486 -0.219141 0.077604 18.36134 5.13677 5.06901 0.263202 0.368157 -0.630135 5.89759 10.00101 5.58694 -0.015859 -0.031130 0.063486 6.48810 11.58206 5.05846 -0.022398 -0.009388 -0.000059 7.46867 10.88006 2.14646 0.208262 -0.189643 0.156265 7.62221 7.47588 4.98052 0.001720 0.042947 -0.025328 8.73412 7.55749 3.59586 -0.039373 -0.004314 0.008294 6.98151 7.61818 3.32098 -0.022593 -0.011649 -0.019440 3.09667 9.28103 2.47750 -0.061067 -0.001395 -0.052894 3.41182 8.80134 4.16212 -0.008260 -0.004161 0.006062 4.54541 8.33564 2.87940 -0.000928 0.007964 -0.001875 5.00839 11.72079 1.44439 0.037176 -0.014839 0.017340 2.93447 11.68918 4.30256 0.125297 0.044406 -0.059039 11.10227 11.23099 3.90393 0.027421 0.006599 -0.114105 10.55778 11.98670 6.16648 -0.003441 -0.135781 -0.078724 13.99192 8.48167 5.98900 0.057132 -0.071878 0.070845 13.30181 9.10543 3.75097 -0.062886 0.003833 0.098562 10.08976 7.47641 6.48704 0.038784 0.067291 0.029863 12.21909 7.77229 7.67958 -0.115684 0.102252 -0.060926 9.19860 9.53841 8.19915 0.143502 -0.089587 0.019069 10.61233 9.83609 9.02564 0.106946 0.068657 0.097931 14.61649 11.37313 4.61642 -0.083282 -0.033016 -0.001529 13.95143 11.57417 6.12564 0.029399 0.134578 0.234813 19.47404 12.79644 8.56779 0.058303 0.015946 -0.001828 20.63913 12.41884 7.28603 0.039691 -0.043034 0.004908 18.66406 12.47230 4.78775 0.164266 0.356559 -0.150934 16.73842 11.44748 8.66938 0.080235 -0.041732 0.068204 16.13201 10.80331 7.12239 -0.134979 0.002392 0.068253 16.25930 12.56880 7.36319 0.071163 -0.229942 0.064670 18.04573 16.51173 7.02499 0.009949 0.046995 -0.030429 18.14158 15.61629 8.55613 0.028448 -0.005113 0.001477 17.11150 15.02089 7.24573 0.047126 -0.016479 -0.021688 19.62106 15.01896 4.56272 0.043699 0.139403 -0.101727 20.93545 16.04204 7.71699 0.009616 -0.145796 -0.146113 19.63503 8.32840 5.26877 0.039561 -0.074468 -0.379144 20.47920 8.02162 7.54228 -0.105024 -0.000469 -0.192470 16.08656 5.78281 6.15614 0.026296 0.023155 -0.038051 17.09539 7.26813 4.46961 -0.025816 0.202816 -0.260803 16.05211 8.27399 8.69899 -0.038750 -0.081728 -0.086498 16.69478 5.90722 8.76118 -0.095491 -0.223798 -0.046939 18.42503 8.69175 10.10802 -0.086367 -0.831182 -0.204278 19.07999 7.09538 10.08942 -0.984556 0.825174 -0.300330 19.10193 5.36778 4.39924 -0.218099 -0.103388 0.195227 18.64350 4.37440 5.66187 0.099437 -0.360396 0.296813 ----------------------------------------------------------------------------------- total drift: -0.010403 -0.055537 -0.008499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3157771380 eV energy without entropy= -383.3657125229 energy(sigma->0) = -383.33242227 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.178 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.672 1.496 0.013 2.181 5 0.672 1.506 0.017 2.195 6 0.672 1.504 0.017 2.192 7 0.667 0.967 0.342 1.976 8 0.673 0.960 0.318 1.950 9 0.677 0.960 0.265 1.902 10 0.680 0.986 0.240 1.906 11 0.679 0.983 0.238 1.899 12 0.667 0.962 0.334 1.963 13 0.672 0.957 0.317 1.946 14 0.674 0.966 0.275 1.915 15 0.680 0.972 0.225 1.877 16 0.681 0.983 0.241 1.905 17 1.243 2.949 0.010 4.202 18 1.236 2.975 0.005 4.215 19 1.242 2.952 0.010 4.204 20 1.245 2.941 0.010 4.197 21 1.243 2.955 0.011 4.208 22 1.235 2.969 0.004 4.208 23 1.242 2.952 0.010 4.204 24 1.245 2.942 0.010 4.198 25 0.974 2.204 0.006 3.184 26 0.965 2.232 0.014 3.211 27 0.968 2.231 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.960 2.194 0.012 3.166 30 0.963 2.243 0.014 3.220 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.146 0.006 0.000 0.152 34 0.161 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 0.162 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 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.153 43 0.151 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.151 46 0.151 0.001 0.000 0.152 47 0.150 0.001 0.000 0.151 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.151 0.006 0.000 0.158 55 0.162 0.002 0.000 0.165 56 0.161 0.002 0.000 0.163 57 0.160 0.002 0.000 0.163 58 0.162 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.162 62 0.154 0.006 0.000 0.160 63 0.154 0.001 0.000 0.155 64 0.151 0.001 0.000 0.152 65 0.151 0.001 0.000 0.152 66 0.153 0.001 0.000 0.154 67 0.152 0.001 0.000 0.152 68 0.153 0.001 0.000 0.154 69 0.156 0.004 0.000 0.159 70 0.153 0.003 0.000 0.156 71 0.159 0.004 0.000 0.163 72 0.164 0.004 0.000 0.168 -------------------------------------------------- tot 33.10 55.75 3.03 91.88 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): 689.093 User time (sec): 618.176 System time (sec): 70.917 Elapsed time (sec): 691.336 Maximum memory used (kb): 1295600. Average memory used (kb): N/A Minor page faults: 372746 Major page faults: 0 Voluntary context switches: 11703