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 04:25:52 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 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.643 0.472- 52 1.11 53 1.11 13 1.86 12 1.87 5 0.547 0.583 0.490- 57 1.10 56 1.12 55 1.12 12 1.86 6 0.586 0.777 0.472- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.178 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.537 0.374- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.455 0.472 0.365- 44 1.49 45 1.52 27 1.72 25 1.74 11 0.383 0.419 0.500- 47 1.49 46 1.49 26 1.73 25 1.77 12 0.601 0.579 0.431- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.635 0.729 0.426- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.627 0.423 0.420- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.562 0.323 0.350- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.291 0.521 0.201- 33 0.98 7 1.65 18 0.317 0.509 0.371- 9 1.65 7 1.65 19 0.202 0.560 0.166- 40 0.97 8 1.68 20 0.142 0.595 0.287- 41 0.97 8 1.67 21 0.593 0.586 0.321- 54 0.97 12 1.66 22 0.619 0.502 0.448- 14 1.64 12 1.65 23 0.630 0.716 0.316- 61 0.97 13 1.68 24 0.682 0.771 0.442- 62 0.97 13 1.66 25 0.402 0.472 0.414- 10 1.74 9 1.75 11 1.77 26 0.354 0.458 0.586- 49 1.02 48 1.02 11 1.73 27 0.467 0.555 0.361- 51 1.03 50 1.03 10 1.72 28 0.581 0.372 0.439- 14 1.74 15 1.76 16 1.76 29 0.593 0.387 0.632- 70 1.01 69 1.02 16 1.72 30 0.597 0.260 0.312- 72 1.02 71 1.02 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.358- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.120 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.219- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.114 0.582 0.313- 20 0.97 42 0.385 0.557 0.284- 9 1.49 43 0.369 0.596 0.436- 9 1.50 44 0.482 0.427 0.423- 10 1.49 45 0.459 0.446 0.271- 10 1.52 46 0.352 0.369 0.460- 11 1.49 47 0.423 0.386 0.539- 11 1.49 48 0.323 0.475 0.574- 26 1.02 49 0.371 0.489 0.629- 26 1.02 50 0.496 0.566 0.326- 27 1.03 51 0.463 0.580 0.421- 27 1.03 52 0.633 0.642 0.544- 4 1.11 53 0.676 0.625 0.461- 4 1.11 54 0.605 0.626 0.293- 21 0.97 55 0.548 0.581 0.564- 5 1.12 56 0.533 0.538 0.458- 5 1.12 57 0.529 0.629 0.469- 5 1.10 58 0.585 0.828 0.442- 6 1.10 59 0.588 0.783 0.544- 6 1.10 60 0.554 0.754 0.456- 6 1.10 61 0.637 0.754 0.278- 23 0.97 62 0.682 0.805 0.488- 24 0.97 63 0.638 0.419 0.323- 14 1.50 64 0.666 0.403 0.475- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.554- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.02 70 0.620 0.358 0.646- 29 1.01 71 0.622 0.271 0.268- 30 1.02 72 0.606 0.222 0.353- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.224159510 0.525217390 0.340738190 0.276242730 0.395003420 0.292159210 0.146039790 0.453973870 0.242065520 0.641803700 0.642952380 0.472024670 0.547130470 0.583490800 0.489632210 0.586098630 0.777407850 0.471611750 0.277889910 0.488166390 0.298795940 0.177554990 0.533708510 0.259897810 0.368522580 0.537439150 0.374257330 0.454688820 0.471671350 0.365468660 0.383160380 0.419034490 0.500434550 0.601416300 0.579219120 0.430555760 0.634582360 0.728656930 0.426254760 0.627231480 0.423407010 0.420229110 0.561907820 0.322569830 0.349966290 0.557016680 0.368355020 0.545465590 0.290673720 0.520973250 0.200908810 0.316946710 0.509398550 0.370656440 0.202042250 0.559920950 0.165706440 0.142118720 0.594664950 0.287001190 0.592910830 0.586435810 0.321344870 0.618602940 0.501742050 0.447685300 0.629523220 0.716497380 0.316176420 0.681811820 0.770653590 0.441713550 0.402090090 0.472336720 0.414297430 0.354486810 0.457999100 0.586311520 0.467430710 0.555455900 0.360724230 0.581389310 0.371957030 0.438729710 0.592713730 0.387051370 0.631909540 0.596876940 0.259944350 0.312389040 0.212650180 0.496606020 0.399276240 0.232140880 0.576013150 0.364903800 0.265233670 0.541418950 0.170365370 0.271047530 0.371963740 0.357947870 0.307941140 0.375942800 0.265366260 0.249471980 0.377987690 0.247405300 0.119500080 0.460196340 0.192047580 0.130479950 0.436321480 0.304284790 0.168384950 0.414071860 0.218511180 0.183474160 0.582710860 0.122429150 0.113814690 0.582180270 0.313088840 0.384786610 0.556907610 0.284115710 0.368764740 0.596423870 0.436452660 0.482060170 0.426586860 0.423043600 0.458920870 0.446112330 0.270745640 0.351786120 0.369371490 0.460318870 0.423469040 0.385862590 0.538835900 0.322963020 0.474690730 0.574273160 0.370833680 0.488742470 0.629496910 0.496271600 0.565857480 0.325813300 0.463211840 0.579565890 0.420579580 0.633227850 0.642155690 0.543690440 0.676428020 0.625208650 0.460990460 0.604932780 0.626390870 0.293316570 0.548268790 0.580906300 0.564009450 0.533007670 0.537506590 0.458408480 0.528661830 0.628589430 0.468967590 0.585367090 0.827822120 0.442190930 0.588128870 0.783205210 0.544479520 0.553927070 0.753557620 0.456417920 0.637185880 0.753790370 0.278003010 0.681665570 0.804590210 0.487580360 0.638343400 0.418850490 0.323139280 0.666349490 0.403346700 0.475352410 0.520194550 0.290641340 0.382828590 0.553715640 0.365682820 0.270602680 0.520354310 0.417997510 0.554222900 0.539596010 0.298987200 0.556712550 0.598568840 0.435901660 0.647167350 0.619588120 0.358215390 0.645760300 0.621502690 0.271058710 0.268145310 0.606392550 0.222059130 0.353408470 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) 0.22415951 0.52521739 0.34073819 0.27624273 0.39500342 0.29215921 0.14603979 0.45397387 0.24206552 0.64180370 0.64295238 0.47202467 0.54713047 0.58349080 0.48963221 0.58609863 0.77740785 0.47161175 0.27788991 0.48816639 0.29879594 0.17755499 0.53370851 0.25989781 0.36852258 0.53743915 0.37425733 0.45468882 0.47167135 0.36546866 0.38316038 0.41903449 0.50043455 0.60141630 0.57921912 0.43055576 0.63458236 0.72865693 0.42625476 0.62723148 0.42340701 0.42022911 0.56190782 0.32256983 0.34996629 0.55701668 0.36835502 0.54546559 0.29067372 0.52097325 0.20090881 0.31694671 0.50939855 0.37065644 0.20204225 0.55992095 0.16570644 0.14211872 0.59466495 0.28700119 0.59291083 0.58643581 0.32134487 0.61860294 0.50174205 0.44768530 0.62952322 0.71649738 0.31617642 0.68181182 0.77065359 0.44171355 0.40209009 0.47233672 0.41429743 0.35448681 0.45799910 0.58631152 0.46743071 0.55545590 0.36072423 0.58138931 0.37195703 0.43872971 0.59271373 0.38705137 0.63190954 0.59687694 0.25994435 0.31238904 0.21265018 0.49660602 0.39927624 0.23214088 0.57601315 0.36490380 0.26523367 0.54141895 0.17036537 0.27104753 0.37196374 0.35794787 0.30794114 0.37594280 0.26536626 0.24947198 0.37798769 0.24740530 0.11950008 0.46019634 0.19204758 0.13047995 0.43632148 0.30428479 0.16838495 0.41407186 0.21851118 0.18347416 0.58271086 0.12242915 0.11381469 0.58218027 0.31308884 0.38478661 0.55690761 0.28411571 0.36876474 0.59642387 0.43645266 0.48206017 0.42658686 0.42304360 0.45892087 0.44611233 0.27074564 0.35178612 0.36937149 0.46031887 0.42346904 0.38586259 0.53883590 0.32296302 0.47469073 0.57427316 0.37083368 0.48874247 0.62949691 0.49627160 0.56585748 0.32581330 0.46321184 0.57956589 0.42057958 0.63322785 0.64215569 0.54369044 0.67642802 0.62520865 0.46099046 0.60493278 0.62639087 0.29331657 0.54826879 0.58090630 0.56400945 0.53300767 0.53750659 0.45840848 0.52866183 0.62858943 0.46896759 0.58536709 0.82782212 0.44219093 0.58812887 0.78320521 0.54447952 0.55392707 0.75355762 0.45641792 0.63718588 0.75379037 0.27800301 0.68166557 0.80459021 0.48758036 0.63834340 0.41885049 0.32313928 0.66634949 0.40334670 0.47535241 0.52019455 0.29064134 0.38282859 0.55371564 0.36568282 0.27060268 0.52035431 0.41799751 0.55422290 0.53959601 0.29898720 0.55671255 0.59856884 0.43590166 0.64716735 0.61958812 0.35821539 0.64576030 0.62150269 0.27105871 0.26814531 0.60639255 0.22205913 0.35340847 position of ions in cartesian coordinates (Angst): 6.72478530 10.50434780 5.11107285 8.28728190 7.90006840 4.38238815 4.38119370 9.07947740 3.63098280 19.25411100 12.85904760 7.08037005 16.41391410 11.66981600 7.34448315 17.58295890 15.54815700 7.07417625 8.33669730 9.76332780 4.48193910 5.32664970 10.67417020 3.89846715 11.05567740 10.74878300 5.61385995 13.64066460 9.43342700 5.48202990 11.49481140 8.38068980 7.50651825 18.04248900 11.58438240 6.45833640 19.03747080 14.57313860 6.39382140 18.81694440 8.46814020 6.30343665 16.85723460 6.45139660 5.24949435 16.71050040 7.36710040 8.18198385 8.72021160 10.41946500 3.01363215 9.50840130 10.18797100 5.55984660 6.06126750 11.19841900 2.48559660 4.26356160 11.89329900 4.30501785 17.78732490 11.72871620 4.82017305 18.55808820 10.03484100 6.71527950 18.88569660 14.32994760 4.74264630 20.45435460 15.41307180 6.62570325 12.06270270 9.44673440 6.21446145 10.63460430 9.15998200 8.79467280 14.02292130 11.10911800 5.41086345 17.44167930 7.43914060 6.58094565 17.78141190 7.74102740 9.47864310 17.90630820 5.19888700 4.68583560 6.37950540 9.93212040 5.98914360 6.96422640 11.52026300 5.47355700 7.95701010 10.82837900 2.55548055 8.13142590 7.43927480 5.36921805 9.23823420 7.51885600 3.98049390 7.48415940 7.55975380 3.71107950 3.58500240 9.20392680 2.88071370 3.91439850 8.72642960 4.56427185 5.05154850 8.28143720 3.27766770 5.50422480 11.65421720 1.83643725 3.41444070 11.64360540 4.69633260 11.54359830 11.13815220 4.26173565 11.06294220 11.92847740 6.54678990 14.46180510 8.53173720 6.34565400 13.76762610 8.92224660 4.06118460 10.55358360 7.38742980 6.90478305 12.70407120 7.71725180 8.08253850 9.68889060 9.49381460 8.61409740 11.12501040 9.77484940 9.44245365 14.88814800 11.31714960 4.88719950 13.89635520 11.59131780 6.30869370 18.99683550 12.84311380 8.15535660 20.29284060 12.50417300 6.91485690 18.14798340 12.52781740 4.39974855 16.44806370 11.61812600 8.46014175 15.99023010 10.75013180 6.87612720 15.85985490 12.57178860 7.03451385 17.56101270 16.55644240 6.63286395 17.64386610 15.66410420 8.16719280 16.61781210 15.07115240 6.84626880 19.11557640 15.07580740 4.17004515 20.44996710 16.09180420 7.31370540 19.15030200 8.37700980 4.84708920 19.99048470 8.06693400 7.13028615 15.60583650 5.81282680 5.74242885 16.61146920 7.31365640 4.05904020 15.61062930 8.35995020 8.31334350 16.18788030 5.97974400 8.35068825 17.95706520 8.71803320 9.70751025 18.58764360 7.16430780 9.68640450 18.64508070 5.42117420 4.02217965 18.19177650 4.44118260 5.30112705 -------------------------------------------------------------------------------------------------------- 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 563057. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8025. 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 2421 Maximum index for augmentation-charges 1418 (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) : 0.1449041E+04 (-0.4424050E+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 = 15502.58932683 -Hartree energ DENC = -21020.32094533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33901338 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01918119 eigenvalues EBANDS = -1103.43581882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.04070943 eV energy without entropy = 1449.02152824 energy(sigma->0) = 1449.03431570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1210937E+04 (-0.1136997E+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 = 15502.58932683 -Hartree energ DENC = -21020.32094533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33901338 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01885495 eigenvalues EBANDS = -2314.37277476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 238.10342725 eV energy without entropy = 238.08457230 energy(sigma->0) = 238.09714227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5992835E+03 (-0.5950381E+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 = 15502.58932683 -Hartree energ DENC = -21020.32094533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33901338 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02695569 eigenvalues EBANDS = -2913.66433464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.18003188 eV energy without entropy = -361.20698757 energy(sigma->0) = -361.18901711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7119447E+02 (-0.7095121E+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 = 15502.58932683 -Hartree energ DENC = -21020.32094533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33901338 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02039253 eigenvalues EBANDS = -2984.85224425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.37450466 eV energy without entropy = -432.39489719 energy(sigma->0) = -432.38130217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1617594E+01 (-0.1614490E+01) number of electron 184.0000033 magnetization augmentation part 8.2789147 magnetization Broyden mixing: rms(total) = 0.42543E+01 rms(broyden)= 0.42519E+01 rms(prec ) = 0.44138E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21020.32094533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33901338 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02074939 eigenvalues EBANDS = -2986.47019508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.99209863 eV energy without entropy = -434.01284802 energy(sigma->0) = -433.99901509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4556010E+02 (-0.1482976E+02) number of electron 184.0000030 magnetization augmentation part 6.3796244 magnetization Broyden mixing: rms(total) = 0.20765E+01 rms(broyden)= 0.20758E+01 rms(prec ) = 0.21144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 1.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21447.87567857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.49912905 PAW double counting = 10117.40199872 -9971.90495637 entropy T*S EENTRO = 0.04094667 eigenvalues EBANDS = -2533.42447456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43200262 eV energy without entropy = -388.47294929 energy(sigma->0) = -388.44565151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3390810E+01 (-0.1268939E+01) number of electron 184.0000031 magnetization augmentation part 6.0963261 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21589.49010455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.54289662 PAW double counting = 14998.55538066 -14853.77008165 entropy T*S EENTRO = 0.03083726 eigenvalues EBANDS = -2395.74115329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.04119254 eV energy without entropy = -385.07202980 energy(sigma->0) = -385.05147163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1459482E+01 (-0.2165869E+00) number of electron 184.0000031 magnetization augmentation part 6.1855301 magnetization Broyden mixing: rms(total) = 0.43064E+00 rms(broyden)= 0.43058E+00 rms(prec ) = 0.45028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4639 2.2521 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21664.58717415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53432284 PAW double counting = 17240.47245676 -17095.90858419 entropy T*S EENTRO = 0.04405945 eigenvalues EBANDS = -2322.96782370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58171057 eV energy without entropy = -383.62577003 energy(sigma->0) = -383.59639706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5459802E+00 (-0.9611198E-01) number of electron 184.0000031 magnetization augmentation part 6.1654727 magnetization Broyden mixing: rms(total) = 0.10515E+00 rms(broyden)= 0.10504E+00 rms(prec ) = 0.12524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 2.3092 1.0251 1.0251 0.9967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21747.42390171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54045654 PAW double counting = 18878.55219809 -18734.27964242 entropy T*S EENTRO = 0.03052935 eigenvalues EBANDS = -2243.28640266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03573040 eV energy without entropy = -383.06625974 energy(sigma->0) = -383.04590684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6776759E-01 (-0.1689683E-01) number of electron 184.0000031 magnetization augmentation part 6.1506579 magnetization Broyden mixing: rms(total) = 0.89614E-01 rms(broyden)= 0.89537E-01 rms(prec ) = 0.10598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 2.2968 1.1832 0.9531 0.9057 0.9057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21769.32873276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17855633 PAW double counting = 18987.92588213 -18843.63589083 entropy T*S EENTRO = 0.04471629 eigenvalues EBANDS = -2221.98352640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96796281 eV energy without entropy = -383.01267910 energy(sigma->0) = -382.98286824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2834940E-01 (-0.1157901E-01) number of electron 184.0000031 magnetization augmentation part 6.1498690 magnetization Broyden mixing: rms(total) = 0.65588E-01 rms(broyden)= 0.65502E-01 rms(prec ) = 0.81207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2366 2.1641 1.6581 1.0966 1.0966 0.7022 0.7022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21779.38298497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33785847 PAW double counting = 18986.88168470 -18842.55095182 entropy T*S EENTRO = 0.04964227 eigenvalues EBANDS = -2212.10589447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93961340 eV energy without entropy = -382.98925567 energy(sigma->0) = -382.95616083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2326167E-01 (-0.6541872E-02) number of electron 184.0000031 magnetization augmentation part 6.1477866 magnetization Broyden mixing: rms(total) = 0.70988E-01 rms(broyden)= 0.70892E-01 rms(prec ) = 0.84492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 2.0361 2.0361 1.0680 1.0680 0.7726 0.7726 0.5109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21796.16347117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60098150 PAW double counting = 18966.61432695 -18822.22557184 entropy T*S EENTRO = 0.05030669 eigenvalues EBANDS = -2195.62395627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91635173 eV energy without entropy = -382.96665842 energy(sigma->0) = -382.93312063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.7707395E-02 (-0.1257856E-01) number of electron 184.0000031 magnetization augmentation part 6.1490457 magnetization Broyden mixing: rms(total) = 0.51060E-01 rms(broyden)= 0.50794E-01 rms(prec ) = 0.63861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 2.4365 2.4365 1.1046 1.1046 0.8812 0.6344 0.5499 0.5499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21804.29485808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73716377 PAW double counting = 18962.95215170 -18818.55012043 entropy T*S EENTRO = 0.05703492 eigenvalues EBANDS = -2187.64104864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90864434 eV energy without entropy = -382.96567925 energy(sigma->0) = -382.92765598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1066510E-01 (-0.3421965E-02) number of electron 184.0000031 magnetization augmentation part 6.1446564 magnetization Broyden mixing: rms(total) = 0.47715E-01 rms(broyden)= 0.47578E-01 rms(prec ) = 0.56856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 2.5099 2.5099 1.0911 1.0911 0.7415 0.7415 0.5987 0.5987 0.3056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21821.12749861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01281987 PAW double counting = 18960.41292656 -18815.97646292 entropy T*S EENTRO = 0.04872271 eigenvalues EBANDS = -2171.09951927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89797924 eV energy without entropy = -382.94670195 energy(sigma->0) = -382.91422014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1453580E-02 (-0.1358019E-02) number of electron 184.0000031 magnetization augmentation part 6.1439463 magnetization Broyden mixing: rms(total) = 0.36318E-01 rms(broyden)= 0.36249E-01 rms(prec ) = 0.44640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1709 2.8689 2.6205 1.1028 1.1028 0.9554 0.9554 0.7293 0.4705 0.4705 0.4331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21824.85127727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05710236 PAW double counting = 18954.55260914 -18810.10901377 entropy T*S EENTRO = 0.05062384 eigenvalues EBANDS = -2167.42760238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89652566 eV energy without entropy = -382.94714950 energy(sigma->0) = -382.91340027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4288270E-02 (-0.1749199E-02) number of electron 184.0000031 magnetization augmentation part 6.1437170 magnetization Broyden mixing: rms(total) = 0.19237E-01 rms(broyden)= 0.19089E-01 rms(prec ) = 0.24967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 3.2884 2.5382 1.1748 1.1748 0.9838 0.9838 0.9725 0.5784 0.5784 0.3960 0.3960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21838.18453664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20979985 PAW double counting = 18935.93786402 -18791.47874116 entropy T*S EENTRO = 0.05356517 eigenvalues EBANDS = -2154.26979759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90081393 eV energy without entropy = -382.95437910 energy(sigma->0) = -382.91866899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6153798E-02 (-0.3661825E-03) number of electron 184.0000031 magnetization augmentation part 6.1423842 magnetization Broyden mixing: rms(total) = 0.10077E-01 rms(broyden)= 0.10066E-01 rms(prec ) = 0.15059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 3.7965 2.4255 1.6275 1.0527 1.0527 1.2221 1.2221 0.8719 0.5723 0.5723 0.3942 0.3942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21844.68251819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26415910 PAW double counting = 18923.71268010 -18779.24839530 entropy T*S EENTRO = 0.05199048 eigenvalues EBANDS = -2147.83591635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90696773 eV energy without entropy = -382.95895821 energy(sigma->0) = -382.92429789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1416706E-01 (-0.3917248E-03) number of electron 184.0000031 magnetization augmentation part 6.1419455 magnetization Broyden mixing: rms(total) = 0.11414E-01 rms(broyden)= 0.11391E-01 rms(prec ) = 0.13725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 5.1492 2.5475 2.3304 1.0116 1.0116 1.1062 1.1062 0.9483 0.9483 0.5692 0.5692 0.3949 0.3949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21854.33627555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32461979 PAW double counting = 18915.26536982 -18770.79785012 entropy T*S EENTRO = 0.05098573 eigenvalues EBANDS = -2138.25901688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92113478 eV energy without entropy = -382.97212051 energy(sigma->0) = -382.93813003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6859087E-02 (-0.2150719E-03) number of electron 184.0000031 magnetization augmentation part 6.1427062 magnetization Broyden mixing: rms(total) = 0.68057E-02 rms(broyden)= 0.67779E-02 rms(prec ) = 0.81276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 5.4518 2.4767 2.4767 1.0408 1.0408 1.1529 1.1529 1.0158 0.8001 0.8001 0.5741 0.5741 0.3957 0.3957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21859.31123665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34272643 PAW double counting = 18905.08418167 -18760.61341162 entropy T*S EENTRO = 0.05233423 eigenvalues EBANDS = -2133.31362035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92799387 eV energy without entropy = -382.98032810 energy(sigma->0) = -382.94543861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4594087E-02 (-0.5457386E-04) number of electron 184.0000031 magnetization augmentation part 6.1423408 magnetization Broyden mixing: rms(total) = 0.61418E-02 rms(broyden)= 0.61380E-02 rms(prec ) = 0.71573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 5.7304 2.5802 2.5802 1.3448 1.3448 1.1051 1.0416 1.0416 0.8668 0.8668 0.8082 0.5686 0.5686 0.3953 0.3953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21860.39221252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34607451 PAW double counting = 18909.42260817 -18764.95285352 entropy T*S EENTRO = 0.05224469 eigenvalues EBANDS = -2132.23948170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93258796 eV energy without entropy = -382.98483264 energy(sigma->0) = -382.95000285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6472028E-02 (-0.3496846E-04) number of electron 184.0000031 magnetization augmentation part 6.1421257 magnetization Broyden mixing: rms(total) = 0.54096E-02 rms(broyden)= 0.54092E-02 rms(prec ) = 0.62316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 6.6533 3.1410 2.4070 1.8167 1.2678 1.2678 0.9417 0.9417 0.9463 0.9463 0.8607 0.8607 0.5710 0.5710 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21861.42615064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33975080 PAW double counting = 18917.56258992 -18773.09352471 entropy T*S EENTRO = 0.05232684 eigenvalues EBANDS = -2131.20508462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93905998 eV energy without entropy = -382.99138682 energy(sigma->0) = -382.95650226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4686596E-02 (-0.4504286E-04) number of electron 184.0000031 magnetization augmentation part 6.1419741 magnetization Broyden mixing: rms(total) = 0.32043E-02 rms(broyden)= 0.31754E-02 rms(prec ) = 0.36805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 6.8827 3.2750 2.2918 2.1299 1.2123 1.2123 1.0877 1.0877 0.9202 0.9202 0.8989 0.8531 0.8531 0.5710 0.5710 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.22041028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33008959 PAW double counting = 18920.75662939 -18776.28659302 entropy T*S EENTRO = 0.05159249 eigenvalues EBANDS = -2130.40608716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94374658 eV energy without entropy = -382.99533907 energy(sigma->0) = -382.96094408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1814484E-02 (-0.9898598E-05) number of electron 184.0000031 magnetization augmentation part 6.1419520 magnetization Broyden mixing: rms(total) = 0.24978E-02 rms(broyden)= 0.24968E-02 rms(prec ) = 0.28391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5456 7.3120 3.6399 2.3312 2.3312 1.3943 1.3943 0.9399 0.9399 1.0837 1.0837 0.8742 0.8742 0.8447 0.8447 0.5708 0.5708 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.41772026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32780855 PAW double counting = 18921.00012704 -18776.52983241 entropy T*S EENTRO = 0.05168802 eigenvalues EBANDS = -2130.20866442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94556106 eV energy without entropy = -382.99724908 energy(sigma->0) = -382.96279040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1693630E-02 (-0.8599081E-05) number of electron 184.0000031 magnetization augmentation part 6.1419651 magnetization Broyden mixing: rms(total) = 0.12704E-02 rms(broyden)= 0.12676E-02 rms(prec ) = 0.14610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 7.5210 3.8175 2.4155 2.4155 1.4529 1.4529 0.9511 0.9511 0.9307 0.9307 1.0473 1.0473 1.0002 0.7993 0.7993 0.5708 0.5708 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.58606434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32406826 PAW double counting = 18921.09249912 -18776.62210219 entropy T*S EENTRO = 0.05182644 eigenvalues EBANDS = -2130.03851440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94725469 eV energy without entropy = -382.99908113 energy(sigma->0) = -382.96453017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5884284E-03 (-0.1174474E-05) number of electron 184.0000031 magnetization augmentation part 6.1419429 magnetization Broyden mixing: rms(total) = 0.80175E-03 rms(broyden)= 0.80122E-03 rms(prec ) = 0.96345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6403 8.0819 4.6435 2.5492 2.5492 1.5914 1.5914 0.9604 0.9604 1.2160 1.1183 1.1183 0.9791 0.9791 0.8902 0.8228 0.8228 0.5709 0.5709 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.65936872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32331467 PAW double counting = 18920.59277798 -18776.12237237 entropy T*S EENTRO = 0.05182150 eigenvalues EBANDS = -2129.96504860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94784312 eV energy without entropy = -382.99966462 energy(sigma->0) = -382.96511695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8184233E-03 (-0.4932277E-05) number of electron 184.0000031 magnetization augmentation part 6.1419697 magnetization Broyden mixing: rms(total) = 0.38686E-03 rms(broyden)= 0.38392E-03 rms(prec ) = 0.47253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6428 8.1460 5.0140 2.5770 2.5770 1.7914 1.4125 1.4125 0.9778 0.9778 1.1277 1.1277 0.9988 0.9988 0.8735 0.8735 0.8398 0.8398 0.5709 0.5709 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.74247167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32229539 PAW double counting = 18920.32945032 -18775.85925846 entropy T*S EENTRO = 0.05187347 eigenvalues EBANDS = -2129.88158302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94866155 eV energy without entropy = -383.00053501 energy(sigma->0) = -382.96595270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1643049E-03 (-0.4042895E-06) number of electron 184.0000031 magnetization augmentation part 6.1419497 magnetization Broyden mixing: rms(total) = 0.41918E-03 rms(broyden)= 0.41879E-03 rms(prec ) = 0.48962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6480 8.2614 5.1314 2.6570 2.6570 1.9049 1.4715 1.4715 0.9715 0.9715 1.1656 1.1656 1.0406 1.0406 1.0791 0.8512 0.8512 0.8160 0.8160 0.5709 0.5709 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.76354476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32272864 PAW double counting = 18920.37111673 -18775.90105491 entropy T*S EENTRO = 0.05188298 eigenvalues EBANDS = -2129.86098696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94882585 eV energy without entropy = -383.00070884 energy(sigma->0) = -382.96612018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1330911E-03 (-0.5685831E-06) number of electron 184.0000031 magnetization augmentation part 6.1419220 magnetization Broyden mixing: rms(total) = 0.65988E-03 rms(broyden)= 0.65960E-03 rms(prec ) = 0.73034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6774 8.4164 5.5690 3.0841 2.3744 2.3744 1.2569 1.2569 1.3678 1.3678 0.9821 0.9821 1.1084 1.1084 0.9779 0.9779 0.9103 0.9103 0.8116 0.8116 0.5709 0.5709 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.78302773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32271133 PAW double counting = 18919.87715232 -18775.40706236 entropy T*S EENTRO = 0.05189162 eigenvalues EBANDS = -2129.84165655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94895894 eV energy without entropy = -383.00085057 energy(sigma->0) = -382.96625615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9065547E-04 (-0.3058115E-06) number of electron 184.0000031 magnetization augmentation part 6.1419277 magnetization Broyden mixing: rms(total) = 0.27429E-03 rms(broyden)= 0.27322E-03 rms(prec ) = 0.30148E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6848 8.5354 5.7419 3.2776 2.5239 2.5239 1.2564 1.2564 1.3388 1.3388 1.2603 1.2603 0.9885 0.9885 0.9734 0.9734 0.3954 0.3954 0.5709 0.5709 0.8554 0.8554 0.9338 0.8106 0.8106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.78746260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32236546 PAW double counting = 18919.53885410 -18775.06868629 entropy T*S EENTRO = 0.05184790 eigenvalues EBANDS = -2129.83700060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94904960 eV energy without entropy = -383.00089749 energy(sigma->0) = -382.96633223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3674706E-04 (-0.2748383E-06) number of electron 184.0000031 magnetization augmentation part 6.1419700 magnetization Broyden mixing: rms(total) = 0.21525E-03 rms(broyden)= 0.21476E-03 rms(prec ) = 0.23437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 8.6129 6.0182 3.5866 2.5109 2.4534 1.7923 1.4289 1.4289 1.0536 1.0536 0.9797 0.9797 1.0036 1.0036 1.0323 1.0323 0.9434 0.9434 0.9253 0.8449 0.8449 0.5709 0.5709 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.79126840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32216634 PAW double counting = 18919.52193312 -18775.05173654 entropy T*S EENTRO = 0.05184057 eigenvalues EBANDS = -2129.83305387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94908634 eV energy without entropy = -383.00092692 energy(sigma->0) = -382.96636653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1982669E-04 (-0.9129825E-07) number of electron 184.0000031 magnetization augmentation part 6.1419589 magnetization Broyden mixing: rms(total) = 0.19112E-03 rms(broyden)= 0.19084E-03 rms(prec ) = 0.21260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7257 8.6532 6.3803 3.8753 2.5173 2.5173 2.0603 1.5039 1.5039 1.1662 1.1662 0.9799 0.9799 1.2348 1.2348 0.3954 0.3954 0.5709 0.5709 0.9910 0.9910 0.8960 0.8960 0.8178 0.8178 0.8763 0.8763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.79822560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32234371 PAW double counting = 18919.66166729 -18775.19150233 entropy T*S EENTRO = 0.05183488 eigenvalues EBANDS = -2129.82625655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94910617 eV energy without entropy = -383.00094105 energy(sigma->0) = -382.96638446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1677450E-04 (-0.9591998E-07) number of electron 184.0000031 magnetization augmentation part 6.1419324 magnetization Broyden mixing: rms(total) = 0.12809E-03 rms(broyden)= 0.12780E-03 rms(prec ) = 0.13925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6883 8.6628 6.4602 3.9160 2.4581 2.4581 2.1682 1.5129 1.5129 1.1229 1.1229 1.2168 1.2168 0.9754 0.9754 1.0234 1.0234 0.3954 0.3954 0.5709 0.5709 0.8818 0.8818 0.8774 0.8774 0.8051 0.8051 0.6972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.80725086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32255593 PAW double counting = 18919.84879668 -18775.37868373 entropy T*S EENTRO = 0.05184808 eigenvalues EBANDS = -2129.81742147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94912294 eV energy without entropy = -383.00097102 energy(sigma->0) = -382.96640564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3619458E-05 (-0.2718985E-07) number of electron 184.0000031 magnetization augmentation part 6.1419324 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15502.58932683 -Hartree energ DENC = -21862.80795427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32251893 PAW double counting = 18919.83641980 -18775.36628831 entropy T*S EENTRO = 0.05185112 eigenvalues EBANDS = -2129.81670626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94912656 eV energy without entropy = -383.00097768 energy(sigma->0) = -382.96641027 -------------------------------------------------------------------------------------------------------- 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 -57.5292 2 -57.3926 3 -57.9360 4 -57.7109 5 -57.6041 6 -58.1231 7 -93.0023 8 -93.4767 9 -92.9910 10 -92.7318 11 -92.7862 12 -93.1728 13 -93.6492 14 -93.0871 15 -92.7795 16 -92.7217 17 -79.3336 18 -79.6556 19 -80.3947 20 -80.2052 21 -79.5760 22 -79.7439 23 -80.5376 24 -80.3241 25 -71.9005 26 -72.1818 27 -72.2789 28 -71.8946 29 -72.1128 30 -72.2575 31 -41.6643 32 -41.5644 33 -43.3875 34 -41.1903 35 -41.1473 36 -41.2520 37 -41.7323 38 -41.7698 39 -41.7036 40 -44.7312 41 -44.6692 42 -39.6483 43 -39.7442 44 -39.7211 45 -39.7001 46 -39.6871 47 -39.7903 48 -42.8610 49 -42.8884 50 -42.8086 51 -42.9766 52 -41.8758 53 -41.6985 54 -43.7075 55 -41.3622 56 -41.3628 57 -41.4943 58 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-5.7782 2.00004 89 -5.3975 2.06670 90 -5.3404 2.06157 91 -5.2972 2.00401 92 -5.2533 1.86768 93 -0.8513 -0.00000 94 -0.7350 -0.00000 95 -0.4038 -0.00000 96 -0.2612 -0.00000 97 -0.1878 -0.00000 98 -0.1151 -0.00000 99 -0.0165 -0.00000 100 -0.0131 -0.00000 101 0.1581 -0.00000 102 0.2185 0.00000 103 0.2695 0.00000 104 0.3363 0.00000 105 0.3899 0.00000 106 0.4081 0.00000 107 0.5204 0.00000 108 0.5580 0.00000 109 0.5742 0.00000 110 0.6222 0.00000 111 0.6591 0.00000 112 0.6891 0.00000 113 0.7012 0.00000 114 0.7204 0.00000 115 0.7662 0.00000 116 0.7915 0.00000 117 0.8194 0.00000 118 0.8305 0.00000 119 0.8554 0.00000 120 0.8909 0.00000 121 0.9110 0.00000 122 0.9402 0.00000 123 0.9805 0.00000 124 1.0449 0.00000 125 1.0658 0.00000 126 1.0924 0.00000 127 1.1183 0.00000 128 1.1398 0.00000 129 1.1652 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.532 17.994 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.428 -0.004 -0.005 8.440 -0.003 0.005 -18.650 0.005 -0.010 -0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.642 0.003 0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.628 total augmentation occupancy for first ion, spin component: 1 7.268 -3.082 0.096 0.199 -0.033 0.015 0.031 -0.006 -3.082 1.334 -0.073 -0.158 0.034 -0.008 -0.017 0.004 0.096 -0.073 1.591 -0.001 -0.006 0.137 -0.003 0.005 0.199 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002 -0.033 0.034 -0.006 0.002 1.606 0.005 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4697.06461 4820.71270 5984.79943 695.42761 -487.56914 1146.90853 Hartree 6656.67519 6942.42457 8263.71106 619.48351 -422.33665 1121.50933 E(xc) -723.70986 -724.18097 -723.91406 0.14014 -0.28472 -0.13025 Local -13342.60519-13751.86766-16219.72556 -1313.12778 889.67071 -2275.57169 n-local -65.32529 -61.44740 -64.04936 -0.81914 0.68166 -1.77579 augment 10.89049 10.16867 9.99062 -0.22631 1.37012 0.07106 Kinetic 2747.26053 2740.48354 2722.57196 1.11640 17.45885 11.82792 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.9867697 -10.9438011 -13.8531570 1.9944316 -1.0091832 2.8391086 in kB -1.2437827 -1.9482122 -2.4661349 0.3550481 -0.1796545 0.5054173 external PRESSURE = -1.8860433 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.108E+03 -.312E+02 -.107E+03 -.106E+03 0.298E+02 0.103E+03 -.123E+01 0.135E+01 0.324E+01 -.331E-04 -.385E-04 0.522E-04 0.657E+02 0.185E+03 0.283E+02 -.653E+02 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-.301E+02 -.571E+02 -.570E+02 0.313E+02 0.638E+02 0.587E+02 -.116E+01 -.685E+01 -.168E+01 0.106E-03 0.475E-03 0.436E-04 -.785E+02 0.582E+02 -.464E+02 0.844E+02 -.625E+02 0.480E+02 -.574E+01 0.419E+01 -.157E+01 0.419E-03 -.294E-03 0.386E-05 -.719E+02 0.125E+02 0.655E+02 0.770E+02 -.109E+02 -.703E+02 -.514E+01 -.154E+01 0.477E+01 -.303E-03 -.535E-04 0.289E-03 -.366E+02 0.846E+02 -.323E+02 0.385E+02 -.900E+02 0.366E+02 -.195E+01 0.541E+01 -.430E+01 -.131E-03 0.346E-03 -.239E-03 ----------------------------------------------------------------------------------------------- 0.362E+02 -.558E+02 -.300E+02 0.263E-12 -.270E-12 -.568E-13 -.362E+02 0.557E+02 0.300E+02 0.126E-02 -.369E-02 -.398E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.72479 10.50435 5.11107 -0.070887 0.008029 -0.019633 8.28728 7.90007 4.38239 -0.016845 -0.016958 -0.014901 4.38119 9.07948 3.63098 -0.012217 -0.002689 -0.008525 19.25411 12.85905 7.08037 -0.234907 -0.348603 0.019160 16.41391 11.66982 7.34448 0.234750 -0.098491 0.049165 17.58296 15.54816 7.07418 0.080225 -0.051893 -0.014254 8.33670 9.76333 4.48194 -0.082132 -0.001261 -0.015472 5.32665 10.67417 3.89847 -0.033101 0.015094 -0.021716 11.05568 10.74878 5.61386 0.020886 -0.070282 -0.002693 13.64066 9.43343 5.48203 -0.301855 -0.435652 -0.069217 11.49481 8.38069 7.50652 -0.001521 0.202313 -0.128153 18.04249 11.58438 6.45834 0.152871 -0.340052 -0.355385 19.03747 14.57314 6.39382 0.150987 -0.189475 0.035892 18.81694 8.46814 6.30344 0.054566 0.006553 0.019174 16.85723 6.45140 5.24949 0.046613 0.041308 0.027635 16.71050 7.36710 8.18198 0.124389 -0.022773 0.093603 8.72021 10.41946 3.01363 0.001359 -0.028494 0.008176 9.50840 10.18797 5.55985 -0.049902 0.082350 0.092506 6.06127 11.19842 2.48560 0.016388 -0.022734 0.047591 4.26356 11.89330 4.30502 0.043519 0.015231 -0.023562 17.78732 11.72872 4.82017 -0.223814 -0.292028 0.229005 18.55809 10.03484 6.71528 0.077998 0.319483 0.107015 18.88570 14.32995 4.74265 0.027290 0.030340 0.098484 20.45435 15.41307 6.62570 -0.017799 0.152404 -0.138873 12.06270 9.44673 6.21446 -0.135539 -0.070065 0.024430 10.63460 9.15998 8.79467 0.104528 -0.132184 -0.233920 14.02292 11.10912 5.41086 0.338280 -0.187683 -0.255341 17.44168 7.43914 6.58095 0.079697 0.079806 -0.041240 17.78141 7.74103 9.47864 -0.171179 0.125073 -0.069281 17.90631 5.19889 4.68584 -0.003105 0.031527 -0.024872 6.37951 9.93212 5.98914 -0.006361 -0.002341 -0.000492 6.96423 11.52026 5.47356 0.007481 -0.013217 -0.012313 7.95701 10.82838 2.55548 -0.021618 0.015598 -0.028303 8.13143 7.43927 5.36922 -0.004186 0.003942 0.004711 9.23823 7.51886 3.98049 0.004699 0.003588 0.000102 7.48416 7.55975 3.71108 -0.001861 -0.016936 -0.003049 3.58500 9.20393 2.88071 0.005149 -0.001343 0.000512 3.91440 8.72643 4.56427 0.000631 0.003827 -0.001678 5.05155 8.28144 3.27767 -0.001143 0.000227 -0.001484 5.50422 11.65422 1.83644 -0.031252 0.024870 -0.030662 3.41444 11.64361 4.69633 -0.059835 -0.021750 0.029269 11.54360 11.13815 4.26174 -0.166529 -0.001579 0.024469 11.06294 11.92848 6.54679 0.008195 -0.132562 -0.102956 14.46181 8.53174 6.34565 0.125688 0.021979 -0.051756 13.76763 8.92225 4.06118 -0.156361 0.098928 0.275820 10.55358 7.38743 6.90478 0.015525 0.011013 0.116906 12.70407 7.71725 8.08254 -0.079974 0.036377 -0.038328 9.68889 9.49381 8.61410 0.060504 0.021510 0.054423 11.12501 9.77485 9.44245 -0.055847 -0.025388 -0.052121 14.88815 11.31715 4.88720 -0.398985 0.457312 0.474311 13.89636 11.59132 6.30869 0.517153 0.095593 -0.470317 18.99684 12.84311 8.15536 0.457624 0.181218 0.079937 20.29284 12.50417 6.91486 -0.232184 0.224345 0.167945 18.14798 12.52782 4.39975 0.098189 0.276449 0.002797 16.44806 11.61813 8.46014 -0.008425 -0.173850 -0.667429 15.99023 10.75013 6.87613 -0.424320 0.490194 0.704077 15.85985 12.57179 7.03451 -0.106500 -0.233026 0.080325 17.56101 16.55644 6.63286 0.000258 0.017471 -0.013555 17.64387 15.66410 8.16719 0.014569 -0.008598 0.015608 16.61781 15.07115 6.84627 0.041779 -0.036672 -0.016799 19.11558 15.07581 4.17005 0.014566 0.098305 -0.113071 20.44997 16.09180 7.31371 0.053740 0.151571 0.082136 19.15030 8.37701 4.84709 -0.002641 -0.058070 0.025001 19.99048 8.06693 7.13029 0.015052 -0.107965 -0.032372 15.60584 5.81283 5.74243 -0.023916 -0.018869 0.006057 16.61147 7.31366 4.05904 -0.002656 -0.005986 0.001750 15.61063 8.35995 8.31334 -0.025529 0.023821 0.012941 16.18788 5.97974 8.35069 0.010629 -0.001591 0.004343 17.95707 8.71803 9.70751 0.019912 -0.112231 0.001606 18.58764 7.16431 9.68640 0.151871 -0.061278 0.036293 18.64508 5.42117 4.02218 -0.015036 0.000119 0.008675 18.19178 4.44118 5.30113 0.002400 -0.023199 0.011872 ----------------------------------------------------------------------------------- total drift: 0.006227 -0.024266 -0.024149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9491265644 eV energy without entropy= -383.0009776832 energy(sigma->0) = -382.96641027 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.671 1.495 0.013 2.180 5 0.670 1.498 0.017 2.185 6 0.671 1.503 0.017 2.191 7 0.668 0.965 0.337 1.969 8 0.672 0.959 0.318 1.949 9 0.678 0.959 0.267 1.905 10 0.683 0.990 0.240 1.913 11 0.678 0.971 0.228 1.876 12 0.668 0.963 0.336 1.967 13 0.672 0.959 0.319 1.950 14 0.673 0.964 0.276 1.912 15 0.679 0.980 0.235 1.894 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.237 2.974 0.005 4.216 19 1.242 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.242 2.953 0.010 4.205 22 1.233 2.980 0.004 4.217 23 1.243 2.952 0.010 4.205 24 1.246 2.946 0.011 4.202 25 0.974 2.191 0.006 3.171 26 0.963 2.230 0.014 3.206 27 0.970 2.221 0.014 3.205 28 0.974 2.192 0.006 3.172 29 0.961 2.242 0.014 3.216 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.151 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.149 0.001 0.000 0.149 46 0.151 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.156 0.004 0.000 0.160 51 0.158 0.004 0.000 0.162 52 0.159 0.002 0.000 0.161 53 0.156 0.002 0.000 0.159 54 0.151 0.006 0.000 0.157 55 0.158 0.002 0.000 0.160 56 0.158 0.002 0.000 0.160 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 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.165 70 0.162 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.76 3.03 91.88 total amount of memory used by VASP MPI-rank0 563057. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8025. 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): 747.431 User time (sec): 671.849 System time (sec): 75.583 Elapsed time (sec): 749.021 Maximum memory used (kb): 1305260. Average memory used (kb): N/A Minor page faults: 387475 Major page faults: 0 Voluntary context switches: 12601