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 00:45:20 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.65 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.220- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.207672350 0.528235070 0.314021430 0.259638150 0.398077580 0.265191370 0.129439780 0.457015360 0.215282180 0.652522300 0.637592080 0.498657130 0.556012510 0.579918600 0.499968860 0.602584470 0.774684670 0.498524100 0.261606800 0.491258310 0.272239660 0.160986530 0.536725590 0.233022990 0.353091340 0.540456740 0.348316100 0.442193770 0.475929260 0.348939470 0.367434170 0.423351900 0.472681320 0.613056140 0.573768220 0.450745390 0.650165320 0.724225730 0.453792780 0.643327010 0.421142370 0.447126600 0.578460060 0.319679560 0.376718880 0.573284270 0.365615380 0.571575590 0.274194030 0.524348510 0.174427210 0.301603370 0.511515050 0.343137590 0.185502120 0.562542160 0.138750890 0.125654930 0.597877350 0.259969400 0.610691130 0.582050580 0.341070120 0.632766250 0.499021460 0.475033280 0.645910010 0.713467490 0.343312850 0.697781830 0.765600400 0.469471830 0.387815020 0.477545100 0.389914600 0.338300380 0.461137590 0.558100430 0.464103440 0.555678700 0.355029630 0.598014560 0.368954790 0.465352250 0.608545430 0.384387650 0.658675060 0.613458870 0.257042040 0.339411480 0.196069410 0.499621910 0.372507570 0.215520830 0.579065970 0.338193480 0.248673810 0.544471510 0.143651860 0.254485430 0.375088770 0.331024640 0.291353810 0.379048230 0.238430130 0.232865860 0.380966020 0.220494050 0.102923580 0.463210900 0.165225420 0.113902850 0.439269830 0.277467100 0.151848740 0.417214280 0.191667860 0.166993170 0.585648330 0.095564280 0.097261780 0.585516450 0.286021850 0.369457930 0.560430620 0.258430440 0.351934950 0.599302420 0.409334540 0.466260630 0.423607580 0.401609500 0.444353910 0.458632660 0.252226430 0.335954360 0.374179800 0.432423320 0.406899910 0.389086250 0.511981110 0.306689430 0.477632680 0.547163770 0.354303430 0.491547410 0.602098550 0.487078170 0.570628420 0.309272390 0.469936470 0.577869360 0.414903580 0.648388940 0.639125390 0.571734080 0.686586950 0.618819160 0.486196160 0.623049900 0.624378540 0.319263890 0.556111410 0.569966620 0.572114740 0.534035790 0.542889380 0.468146100 0.541531000 0.629824290 0.488998820 0.601818440 0.825116110 0.469119270 0.604628910 0.780214020 0.571468380 0.570514390 0.750534840 0.483326970 0.653887150 0.750876410 0.305345710 0.698120840 0.800643140 0.514081050 0.654876530 0.416076670 0.350388360 0.682526780 0.400759310 0.501937390 0.536668730 0.287739010 0.409602640 0.570275630 0.362591220 0.297156250 0.536139740 0.415011820 0.577996120 0.556143070 0.296187590 0.583476980 0.615121760 0.433015690 0.673645430 0.635581480 0.355283170 0.671829240 0.638076410 0.268101160 0.295181260 0.623009240 0.219264700 0.380646920 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) 0.20767235 0.52823507 0.31402143 0.25963815 0.39807758 0.26519137 0.12943978 0.45701536 0.21528218 0.65252230 0.63759208 0.49865713 0.55601251 0.57991860 0.49996886 0.60258447 0.77468467 0.49852410 0.26160680 0.49125831 0.27223966 0.16098653 0.53672559 0.23302299 0.35309134 0.54045674 0.34831610 0.44219377 0.47592926 0.34893947 0.36743417 0.42335190 0.47268132 0.61305614 0.57376822 0.45074539 0.65016532 0.72422573 0.45379278 0.64332701 0.42114237 0.44712660 0.57846006 0.31967956 0.37671888 0.57328427 0.36561538 0.57157559 0.27419403 0.52434851 0.17442721 0.30160337 0.51151505 0.34313759 0.18550212 0.56254216 0.13875089 0.12565493 0.59787735 0.25996940 0.61069113 0.58205058 0.34107012 0.63276625 0.49902146 0.47503328 0.64591001 0.71346749 0.34331285 0.69778183 0.76560040 0.46947183 0.38781502 0.47754510 0.38991460 0.33830038 0.46113759 0.55810043 0.46410344 0.55567870 0.35502963 0.59801456 0.36895479 0.46535225 0.60854543 0.38438765 0.65867506 0.61345887 0.25704204 0.33941148 0.19606941 0.49962191 0.37250757 0.21552083 0.57906597 0.33819348 0.24867381 0.54447151 0.14365186 0.25448543 0.37508877 0.33102464 0.29135381 0.37904823 0.23843013 0.23286586 0.38096602 0.22049405 0.10292358 0.46321090 0.16522542 0.11390285 0.43926983 0.27746710 0.15184874 0.41721428 0.19166786 0.16699317 0.58564833 0.09556428 0.09726178 0.58551645 0.28602185 0.36945793 0.56043062 0.25843044 0.35193495 0.59930242 0.40933454 0.46626063 0.42360758 0.40160950 0.44435391 0.45863266 0.25222643 0.33595436 0.37417980 0.43242332 0.40689991 0.38908625 0.51198111 0.30668943 0.47763268 0.54716377 0.35430343 0.49154741 0.60209855 0.48707817 0.57062842 0.30927239 0.46993647 0.57786936 0.41490358 0.64838894 0.63912539 0.57173408 0.68658695 0.61881916 0.48619616 0.62304990 0.62437854 0.31926389 0.55611141 0.56996662 0.57211474 0.53403579 0.54288938 0.46814610 0.54153100 0.62982429 0.48899882 0.60181844 0.82511611 0.46911927 0.60462891 0.78021402 0.57146838 0.57051439 0.75053484 0.48332697 0.65388715 0.75087641 0.30534571 0.69812084 0.80064314 0.51408105 0.65487653 0.41607667 0.35038836 0.68252678 0.40075931 0.50193739 0.53666873 0.28773901 0.40960264 0.57027563 0.36259122 0.29715625 0.53613974 0.41501182 0.57799612 0.55614307 0.29618759 0.58347698 0.61512176 0.43301569 0.67364543 0.63558148 0.35528317 0.67182924 0.63807641 0.26810116 0.29518126 0.62300924 0.21926470 0.38064692 position of ions in cartesian coordinates (Angst): 6.23017050 10.56470140 4.71032145 7.78914450 7.96155160 3.97787055 3.88319340 9.14030720 3.22923270 19.57566900 12.75184160 7.47985695 16.68037530 11.59837200 7.49953290 18.07753410 15.49369340 7.47786150 7.84820400 9.82516620 4.08359490 4.82959590 10.73451180 3.49534485 10.59274020 10.80913480 5.22474150 13.26581310 9.51858520 5.23409205 11.02302510 8.46703800 7.09021980 18.39168420 11.47536440 6.76118085 19.50495960 14.48451460 6.80689170 19.29981030 8.42284740 6.70689900 17.35380180 6.39359120 5.65078320 17.19852810 7.31230760 8.57363385 8.22582090 10.48697020 2.61640815 9.04810110 10.23030100 5.14706385 5.56506360 11.25084320 2.08126335 3.76964790 11.95754700 3.89954100 18.32073390 11.64101160 5.11605180 18.98298750 9.98042920 7.12549920 19.37730030 14.26934980 5.14969275 20.93345490 15.31200800 7.04207745 11.63445060 9.55090200 5.84871900 10.14901140 9.22275180 8.37150645 13.92310320 11.11357400 5.32544445 17.94043680 7.37909580 6.98028375 18.25636290 7.68775300 9.88012590 18.40376610 5.14084080 5.09117220 5.88208230 9.99243820 5.58761355 6.46562490 11.58131940 5.07290220 7.46021430 10.88943020 2.15477790 7.63456290 7.50177540 4.96536960 8.74061430 7.58096460 3.57645195 6.98597580 7.61932040 3.30741075 3.08770740 9.26421800 2.47838130 3.41708550 8.78539660 4.16200650 4.55546220 8.34428560 2.87501790 5.00979510 11.71296660 1.43346420 2.91785340 11.71032900 4.29032775 11.08373790 11.20861240 3.87645660 10.55804850 11.98604840 6.14001810 13.98781890 8.47215160 6.02414250 13.33061730 9.17265320 3.78339645 10.07863080 7.48359600 6.48634980 12.20699730 7.78172500 7.67971665 9.20068290 9.55265360 8.20745655 10.62910290 9.83094820 9.03147825 14.61234510 11.41256840 4.63908585 14.09809410 11.55738720 6.22355370 19.45166820 12.78250780 8.57601120 20.59760850 12.37638320 7.29294240 18.69149700 12.48757080 4.78895835 16.68334230 11.39933240 8.58172110 16.02107370 10.85778760 7.02219150 16.24593000 12.59648580 7.33498230 18.05455320 16.50232220 7.03678905 18.13886730 15.60428040 8.57202570 17.11543170 15.01069680 7.24990455 19.61661450 15.01752820 4.58018565 20.94362520 16.01286280 7.71121575 19.64629590 8.32153340 5.25582540 20.47580340 8.01518620 7.52906085 16.10006190 5.75478020 6.14403960 17.10826890 7.25182440 4.45734375 16.08419220 8.30023640 8.66994180 16.68429210 5.92375180 8.75215470 18.45365280 8.66031380 10.10468145 19.06744440 7.10566340 10.07743860 19.14229230 5.36202320 4.42771890 18.69027720 4.38529400 5.70970380 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448840E+04 (-0.4419510E+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 = 14194.30662040 -Hartree energ DENC = -19712.53221233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85034201 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00202097 eigenvalues EBANDS = -1102.63707375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.83964950 eV energy without entropy = 1448.83762853 energy(sigma->0) = 1448.83897584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224096E+04 (-0.1148311E+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 = 14194.30662040 -Hartree energ DENC = -19712.53221233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85034201 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03550703 eigenvalues EBANDS = -2326.76689950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.74330980 eV energy without entropy = 224.70780277 energy(sigma->0) = 224.73147413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872014E+03 (-0.5835728E+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 = 14194.30662040 -Hartree energ DENC = -19712.53221233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85034201 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02611180 eigenvalues EBANDS = -2913.95890950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.45809543 eV energy without entropy = -362.48420723 energy(sigma->0) = -362.46679936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7092640E+02 (-0.7069510E+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 = 14194.30662040 -Hartree energ DENC = -19712.53221233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85034201 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03933208 eigenvalues EBANDS = -2984.89852826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38449391 eV energy without entropy = -433.42382599 energy(sigma->0) = -433.39760460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590590E+01 (-0.1587875E+01) number of electron 183.9999985 magnetization augmentation part 8.2855357 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -19712.53221233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85034201 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03953949 eigenvalues EBANDS = -2986.48932537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97508361 eV energy without entropy = -435.01462310 energy(sigma->0) = -434.98826344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4592688E+02 (-0.1479231E+02) number of electron 183.9999991 magnetization augmentation part 6.3926989 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20141.08230372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.14772451 PAW double counting = 10122.10468601 -9976.61240802 entropy T*S EENTRO = 0.05097602 eigenvalues EBANDS = -2532.20520179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04820099 eV energy without entropy = -389.09917701 energy(sigma->0) = -389.06519300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3445940E+01 (-0.1362389E+01) number of electron 183.9999991 magnetization augmentation part 6.0996938 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 1.2880 1.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20284.10497861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35798986 PAW double counting = 15017.34977644 -14872.57963874 entropy T*S EENTRO = 0.03038221 eigenvalues EBANDS = -2393.20411844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60226128 eV energy without entropy = -385.63264349 energy(sigma->0) = -385.61238868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1474891E+01 (-0.1995265E+00) number of electron 183.9999990 magnetization augmentation part 6.1956450 magnetization Broyden mixing: rms(total) = 0.43041E+00 rms(broyden)= 0.43034E+00 rms(prec ) = 0.44963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.2721 1.0738 1.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20357.06301331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32669777 PAW double counting = 17233.95733100 -17089.39601436 entropy T*S EENTRO = 0.04914794 eigenvalues EBANDS = -2322.54984485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12736981 eV energy without entropy = -384.17651775 energy(sigma->0) = -384.14375246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5466902E+00 (-0.1061743E+00) number of electron 183.9999989 magnetization augmentation part 6.1680180 magnetization Broyden mixing: rms(total) = 0.11939E+00 rms(broyden)= 0.11922E+00 rms(prec ) = 0.13880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.3194 1.0520 1.0520 0.8312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20440.03780104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.51874864 PAW double counting = 18919.47312566 -18775.21951877 entropy T*S EENTRO = 0.03547395 eigenvalues EBANDS = -2242.89903405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58067962 eV energy without entropy = -383.61615357 energy(sigma->0) = -383.59250427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5789608E-01 (-0.2697218E-01) number of electron 183.9999990 magnetization augmentation part 6.1569090 magnetization Broyden mixing: rms(total) = 0.11989E+00 rms(broyden)= 0.11970E+00 rms(prec ) = 0.13784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 2.2852 1.1877 0.9219 0.9219 0.4367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20457.62704981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01554130 PAW double counting = 19003.41340076 -18859.13696252 entropy T*S EENTRO = 0.04832249 eigenvalues EBANDS = -2225.78436176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52278353 eV energy without entropy = -383.57110603 energy(sigma->0) = -383.53889103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2710453E-01 (-0.2525745E-01) number of electron 183.9999989 magnetization augmentation part 6.1575933 magnetization Broyden mixing: rms(total) = 0.91419E-01 rms(broyden)= 0.91120E-01 rms(prec ) = 0.10845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 2.2517 1.3262 1.0578 1.0578 0.8873 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20463.92611298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09289269 PAW double counting = 18985.20916255 -18840.90193054 entropy T*S EENTRO = 0.05578443 eigenvalues EBANDS = -2219.57380114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49567900 eV energy without entropy = -383.55146343 energy(sigma->0) = -383.51427381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1638633E-01 (-0.1007031E-01) number of electron 183.9999990 magnetization augmentation part 6.1582519 magnetization Broyden mixing: rms(total) = 0.10215E+00 rms(broyden)= 0.10186E+00 rms(prec ) = 0.11600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0676 2.1706 1.6831 1.0599 1.0599 0.5999 0.5999 0.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20478.14012962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34079593 PAW double counting = 18984.38131218 -18840.02316744 entropy T*S EENTRO = 0.05357278 eigenvalues EBANDS = -2205.64000250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47929267 eV energy without entropy = -383.53286545 energy(sigma->0) = -383.49715026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.2014348E-01 (-0.2181543E-02) number of electron 183.9999989 magnetization augmentation part 6.1547424 magnetization Broyden mixing: rms(total) = 0.49104E-01 rms(broyden)= 0.48784E-01 rms(prec ) = 0.62892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1380 2.2858 2.2858 1.1132 1.1132 0.8715 0.5756 0.5756 0.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20485.76960989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48409237 PAW double counting = 18979.90930831 -18835.53299249 entropy T*S EENTRO = 0.05094317 eigenvalues EBANDS = -2198.14921666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45914918 eV energy without entropy = -383.51009235 energy(sigma->0) = -383.47613024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1269162E-01 (-0.2110620E-02) number of electron 183.9999990 magnetization augmentation part 6.1531037 magnetization Broyden mixing: rms(total) = 0.35683E-01 rms(broyden)= 0.35605E-01 rms(prec ) = 0.45827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1695 2.5941 2.5941 1.0627 1.0627 0.9375 0.9375 0.5246 0.5246 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20505.11688954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80601589 PAW double counting = 18969.01391901 -18824.59163669 entropy T*S EENTRO = 0.05107271 eigenvalues EBANDS = -2179.15726494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44645756 eV energy without entropy = -383.49753027 energy(sigma->0) = -383.46348180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1958889E-02 (-0.1330698E-02) number of electron 183.9999989 magnetization augmentation part 6.1485506 magnetization Broyden mixing: rms(total) = 0.22598E-01 rms(broyden)= 0.22477E-01 rms(prec ) = 0.30732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1700 3.0051 2.5541 1.1732 1.1732 0.9872 0.7376 0.7376 0.5224 0.5224 0.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20518.47655176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01003945 PAW double counting = 18956.34929772 -18811.90699752 entropy T*S EENTRO = 0.04925344 eigenvalues EBANDS = -2166.01786601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44449867 eV energy without entropy = -383.49375211 energy(sigma->0) = -383.46091649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4879168E-02 (-0.6100805E-03) number of electron 183.9999990 magnetization augmentation part 6.1488711 magnetization Broyden mixing: rms(total) = 0.14865E-01 rms(broyden)= 0.14811E-01 rms(prec ) = 0.20941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 3.4950 2.5014 1.2944 1.2944 1.1279 0.8816 0.8816 0.2872 0.6059 0.5501 0.5501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20527.26530020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09906063 PAW double counting = 18939.42185151 -18794.96768145 entropy T*S EENTRO = 0.04987030 eigenvalues EBANDS = -2157.33550463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44937784 eV energy without entropy = -383.49924815 energy(sigma->0) = -383.46600128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1231925E-01 (-0.4314708E-03) number of electron 183.9999989 magnetization augmentation part 6.1490578 magnetization Broyden mixing: rms(total) = 0.99491E-02 rms(broyden)= 0.99401E-02 rms(prec ) = 0.13598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 4.5590 2.4727 2.1935 1.1926 1.1926 0.2873 0.8415 0.8415 0.7292 0.7292 0.5701 0.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20538.09136679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17723941 PAW double counting = 18917.14186472 -18772.67907609 entropy T*S EENTRO = 0.04964507 eigenvalues EBANDS = -2146.60832941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46169709 eV energy without entropy = -383.51134216 energy(sigma->0) = -383.47824545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1000230E-01 (-0.3160238E-03) number of electron 183.9999989 magnetization augmentation part 6.1489019 magnetization Broyden mixing: rms(total) = 0.10453E-01 rms(broyden)= 0.10433E-01 rms(prec ) = 0.12218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 4.8672 2.4717 2.1599 1.4154 1.1387 1.1387 0.8717 0.8717 0.8820 0.5733 0.5733 0.2873 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20545.67345359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22344052 PAW double counting = 18907.06500985 -18762.60023040 entropy T*S EENTRO = 0.04997401 eigenvalues EBANDS = -2139.08476577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47169939 eV energy without entropy = -383.52167339 energy(sigma->0) = -383.48835739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7334685E-02 (-0.1352101E-03) number of electron 183.9999989 magnetization augmentation part 6.1488618 magnetization Broyden mixing: rms(total) = 0.49637E-02 rms(broyden)= 0.49392E-02 rms(prec ) = 0.62265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 5.2745 2.5057 2.5057 1.2545 1.2545 1.1528 0.9337 0.9337 0.8076 0.8076 0.5741 0.5741 0.2873 0.4795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20547.47230585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22147860 PAW double counting = 18910.62808447 -18766.16327959 entropy T*S EENTRO = 0.04990886 eigenvalues EBANDS = -2137.29124657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47903407 eV energy without entropy = -383.52894293 energy(sigma->0) = -383.49567036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5871167E-02 (-0.4260807E-04) number of electron 183.9999989 magnetization augmentation part 6.1479230 magnetization Broyden mixing: rms(total) = 0.57521E-02 rms(broyden)= 0.57395E-02 rms(prec ) = 0.66295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 6.0098 2.8031 2.4581 1.3272 1.3272 1.2772 0.9406 0.9406 0.8667 0.8667 0.8188 0.5763 0.5763 0.2873 0.4798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20549.05607899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22493053 PAW double counting = 18916.43710661 -18771.97421974 entropy T*S EENTRO = 0.04994955 eigenvalues EBANDS = -2135.71491920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48490524 eV energy without entropy = -383.53485479 energy(sigma->0) = -383.50155509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4765082E-02 (-0.2051153E-04) number of electron 183.9999989 magnetization augmentation part 6.1481355 magnetization Broyden mixing: rms(total) = 0.21427E-02 rms(broyden)= 0.21330E-02 rms(prec ) = 0.28700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 6.8851 3.2314 2.3883 2.0794 1.1715 1.1715 1.0722 1.0722 0.9070 0.9070 0.8144 0.8144 0.5751 0.5751 0.2873 0.4795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20550.17651022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21903768 PAW double counting = 18919.05463082 -18774.59060787 entropy T*S EENTRO = 0.04990412 eigenvalues EBANDS = -2134.59445086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48967032 eV energy without entropy = -383.53957444 energy(sigma->0) = -383.50630503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5146187E-02 (-0.3132290E-04) number of electron 183.9999989 magnetization augmentation part 6.1481417 magnetization Broyden mixing: rms(total) = 0.14019E-02 rms(broyden)= 0.14010E-02 rms(prec ) = 0.18045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5418 7.2697 3.5437 2.3394 2.3394 1.2073 1.2073 0.9466 0.9466 1.0212 1.0212 0.8484 0.8014 0.8014 0.2873 0.5752 0.5752 0.4795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20550.92075822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21147763 PAW double counting = 18923.53279355 -18779.06824872 entropy T*S EENTRO = 0.04991452 eigenvalues EBANDS = -2133.84832126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49481651 eV energy without entropy = -383.54473103 energy(sigma->0) = -383.51145468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1647343E-02 (-0.5801509E-05) number of electron 183.9999989 magnetization augmentation part 6.1481017 magnetization Broyden mixing: rms(total) = 0.95827E-03 rms(broyden)= 0.95593E-03 rms(prec ) = 0.12568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 7.5964 3.8702 2.3853 2.3853 1.3244 1.3244 1.1400 1.1400 0.8912 0.8912 0.8830 0.8830 0.8537 0.8537 0.2873 0.5755 0.5755 0.4794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.10604375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20866073 PAW double counting = 18924.12045066 -18779.65579923 entropy T*S EENTRO = 0.04988351 eigenvalues EBANDS = -2133.66194177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49646385 eV energy without entropy = -383.54634736 energy(sigma->0) = -383.51309169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1425133E-02 (-0.6669090E-05) number of electron 183.9999989 magnetization augmentation part 6.1479835 magnetization Broyden mixing: rms(total) = 0.90756E-03 rms(broyden)= 0.90648E-03 rms(prec ) = 0.10680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6011 7.7057 4.2616 2.5582 2.5582 1.5986 1.5986 0.9728 0.9728 0.9851 0.9851 0.9467 0.9467 0.8293 0.8293 0.2873 0.5755 0.5755 0.4795 0.7549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.20342402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20614542 PAW double counting = 18923.67147634 -18779.20694873 entropy T*S EENTRO = 0.04991006 eigenvalues EBANDS = -2133.56337406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49788898 eV energy without entropy = -383.54779905 energy(sigma->0) = -383.51452567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7868123E-03 (-0.2972662E-05) number of electron 183.9999989 magnetization augmentation part 6.1479784 magnetization Broyden mixing: rms(total) = 0.89702E-03 rms(broyden)= 0.89672E-03 rms(prec ) = 0.99810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 8.2001 4.9602 2.6211 2.6211 1.9568 1.3111 1.3111 1.0896 1.0896 0.9967 0.9967 0.8586 0.8586 0.2873 0.7989 0.7989 0.5755 0.5755 0.4794 0.7570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.25850787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20521238 PAW double counting = 18922.70370168 -18778.23909566 entropy T*S EENTRO = 0.04990264 eigenvalues EBANDS = -2133.50821496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49867579 eV energy without entropy = -383.54857843 energy(sigma->0) = -383.51531001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3107239E-03 (-0.1729930E-05) number of electron 183.9999989 magnetization augmentation part 6.1480679 magnetization Broyden mixing: rms(total) = 0.30811E-03 rms(broyden)= 0.30498E-03 rms(prec ) = 0.38293E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6367 8.2942 5.1315 2.6234 2.6234 1.9996 1.2800 1.2800 1.0692 1.0692 1.0690 1.0690 0.2873 0.8510 0.8510 0.8890 0.7870 0.7870 0.5755 0.5755 0.4794 0.7785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.30484234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20488053 PAW double counting = 18922.69119627 -18778.22660419 entropy T*S EENTRO = 0.04989396 eigenvalues EBANDS = -2133.46183676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49898652 eV energy without entropy = -383.54888048 energy(sigma->0) = -383.51561784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1099317E-03 (-0.3834093E-06) number of electron 183.9999989 magnetization augmentation part 6.1480528 magnetization Broyden mixing: rms(total) = 0.23935E-03 rms(broyden)= 0.23900E-03 rms(prec ) = 0.29953E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6624 8.4688 5.3986 2.9131 2.6259 1.9819 1.1344 1.1344 1.2584 1.2584 1.1679 1.1679 0.2873 0.9874 0.9874 0.8810 0.8810 0.4794 0.5755 0.5755 0.7922 0.7922 0.8239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.32119534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20496560 PAW double counting = 18922.75155076 -18778.28710358 entropy T*S EENTRO = 0.04989796 eigenvalues EBANDS = -2133.44553785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49909645 eV energy without entropy = -383.54899441 energy(sigma->0) = -383.51572910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1240982E-03 (-0.3388691E-06) number of electron 183.9999989 magnetization augmentation part 6.1480486 magnetization Broyden mixing: rms(total) = 0.21392E-03 rms(broyden)= 0.21364E-03 rms(prec ) = 0.25570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7010 8.5654 5.8129 3.2303 2.4517 2.1249 2.1249 1.1008 1.1008 1.1373 1.1373 1.1854 1.1854 0.2873 0.8995 0.8995 0.4794 0.5755 0.5755 0.9590 0.8435 0.8435 0.8017 0.8017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.33102909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20470648 PAW double counting = 18922.49775076 -18778.03329544 entropy T*S EENTRO = 0.04989824 eigenvalues EBANDS = -2133.43557749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49922055 eV energy without entropy = -383.54911879 energy(sigma->0) = -383.51585330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8005217E-04 (-0.2967505E-06) number of electron 183.9999989 magnetization augmentation part 6.1480285 magnetization Broyden mixing: rms(total) = 0.16650E-03 rms(broyden)= 0.16628E-03 rms(prec ) = 0.18508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7147 8.6325 6.0356 3.5185 2.4621 2.4621 1.8612 1.1718 1.1718 1.3270 1.3270 1.1543 1.1543 0.2873 0.8866 0.8866 0.4794 0.5755 0.5755 0.9468 0.9468 0.7831 0.7831 0.8624 0.8624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.34803804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20497810 PAW double counting = 18922.66967533 -18778.20525000 entropy T*S EENTRO = 0.04989880 eigenvalues EBANDS = -2133.41889080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49930060 eV energy without entropy = -383.54919940 energy(sigma->0) = -383.51593353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2904892E-04 (-0.1005595E-06) number of electron 183.9999989 magnetization augmentation part 6.1480253 magnetization Broyden mixing: rms(total) = 0.68283E-04 rms(broyden)= 0.68137E-04 rms(prec ) = 0.84189E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7667 8.7174 6.4812 4.0961 2.6675 2.5437 1.7266 1.7266 1.1775 1.1775 1.2920 1.2920 1.3896 0.2873 0.8942 0.8942 1.0100 1.0100 0.4794 0.5755 0.5755 0.8899 0.8899 0.7842 0.7842 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.35547603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20500180 PAW double counting = 18922.58136800 -18778.11693780 entropy T*S EENTRO = 0.04989838 eigenvalues EBANDS = -2133.41151001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49932965 eV energy without entropy = -383.54922803 energy(sigma->0) = -383.51596244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2134317E-04 (-0.2090392E-06) number of electron 183.9999989 magnetization augmentation part 6.1480586 magnetization Broyden mixing: rms(total) = 0.22517E-03 rms(broyden)= 0.22506E-03 rms(prec ) = 0.23360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 8.6989 6.5605 4.1813 2.6622 2.5442 1.7225 1.7225 1.1475 1.1475 1.3581 1.2142 1.2142 1.0293 1.0293 0.9222 0.9222 0.2873 0.8423 0.8423 0.5755 0.5755 0.4794 0.7732 0.7732 0.7203 0.7203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.36048229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20486893 PAW double counting = 18922.53492785 -18778.07042260 entropy T*S EENTRO = 0.04989786 eigenvalues EBANDS = -2133.40646675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49935099 eV energy without entropy = -383.54924885 energy(sigma->0) = -383.51598361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1415399E-05 (-0.3718942E-07) number of electron 183.9999989 magnetization augmentation part 6.1480586 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.30662040 -Hartree energ DENC = -20551.36156498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20492440 PAW double counting = 18922.54012465 -18778.07564077 entropy T*S EENTRO = 0.04989822 eigenvalues EBANDS = -2133.40541993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49935241 eV energy without entropy = -383.54925063 energy(sigma->0) = -383.51598515 -------------------------------------------------------------------------------------------------------- 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 -57.5853 2 -57.4224 3 -57.9679 4 -57.6544 5 -57.5714 6 -58.0285 7 -93.0669 8 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-24.0620 2.00000 7 -23.6551 2.00000 8 -23.5295 2.00000 9 -20.5176 2.00000 10 -20.5132 2.00000 11 -20.3257 2.00000 12 -20.3220 2.00000 13 -19.5516 2.00000 14 -19.5411 2.00000 15 -17.3022 2.00000 16 -17.2285 2.00000 17 -16.8127 2.00000 18 -16.7002 2.00000 19 -16.4085 2.00000 20 -16.2756 2.00000 21 -13.7175 2.00000 22 -13.5932 2.00000 23 -13.3742 2.00000 24 -13.2309 2.00000 25 -12.8100 2.00000 26 -12.7635 2.00000 27 -12.5669 2.00000 28 -12.5118 2.00000 29 -12.2693 2.00000 30 -12.1378 2.00000 31 -11.7074 2.00000 32 -11.6252 2.00000 33 -11.4449 2.00000 34 -11.3536 2.00000 35 -11.3052 2.00000 36 -11.3030 2.00000 37 -10.5639 2.00000 38 -10.5172 2.00000 39 -10.2492 2.00000 40 -10.1755 2.00000 41 -10.0155 2.00000 42 -9.9239 2.00000 43 -9.8577 2.00000 44 -9.7845 2.00000 45 -9.6603 2.00000 46 -9.6385 2.00000 47 -9.5531 2.00000 48 -9.5047 2.00000 49 -9.4531 2.00000 50 -9.3885 2.00000 51 -9.2802 2.00000 52 -9.1881 2.00000 53 -9.1585 2.00000 54 -9.1003 2.00000 55 -9.0806 2.00000 56 -8.9444 2.00000 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-.195E+01 0.539E+01 -.431E+01 -.249E-04 0.101E-03 -.243E-04 ----------------------------------------------------------------------------------------------- 0.395E+02 -.588E+02 -.320E+02 -.156E-12 0.284E-13 -.270E-12 -.395E+02 0.587E+02 0.320E+02 -.276E-04 -.410E-02 -.714E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23017 10.56470 4.71032 0.006453 -0.002479 0.002865 7.78914 7.96155 3.97787 -0.008712 -0.002053 0.002584 3.88319 9.14031 3.22923 -0.002778 0.003381 -0.002823 19.57567 12.75184 7.47986 0.009960 0.003027 -0.003251 16.68038 11.59837 7.49953 0.014279 -0.020341 0.033752 18.07753 15.49369 7.47786 0.003448 0.006702 -0.000752 7.84820 9.82517 4.08359 -0.005875 -0.007179 -0.008307 4.82960 10.73451 3.49534 0.001045 -0.002568 -0.001385 10.59274 10.80913 5.22474 -0.015636 0.002712 -0.003049 13.26581 9.51859 5.23409 0.002457 0.004006 -0.008403 11.02303 8.46704 7.09022 -0.003508 -0.010748 0.006112 18.39168 11.47536 6.76118 0.016705 -0.004311 0.010502 19.50496 14.48451 6.80689 0.008299 0.009425 0.002501 19.29981 8.42285 6.70690 0.017289 0.002294 0.023305 17.35380 6.39359 5.65078 -0.018261 0.040373 0.019964 17.19853 7.31231 8.57363 0.045029 0.006933 0.095256 8.22582 10.48697 2.61641 -0.005986 -0.009760 -0.011951 9.04810 10.23030 5.14706 0.009950 0.002742 0.001100 5.56506 11.25084 2.08126 -0.000538 0.001007 -0.001512 3.76965 11.95755 3.89954 0.000074 -0.001988 0.006377 18.32073 11.64101 5.11605 -0.016920 -0.005522 0.011426 18.98299 9.98043 7.12550 0.003770 0.016460 -0.005964 19.37730 14.26935 5.14969 0.012945 -0.003734 -0.003527 20.93345 15.31201 7.04208 -0.001792 -0.001011 -0.003109 11.63445 9.55090 5.84872 -0.001667 -0.002937 0.004803 10.14901 9.22275 8.37151 0.005723 0.001740 0.005037 13.92310 11.11357 5.32544 -0.030856 -0.010339 -0.026507 17.94044 7.37910 6.98028 -0.003477 -0.019829 -0.067142 18.25636 7.68775 9.88013 -0.016878 0.005137 -0.022349 18.40377 5.14084 5.09117 0.002482 -0.018378 -0.000824 5.88208 9.99244 5.58761 -0.000515 0.002469 -0.003131 6.46562 11.58132 5.07290 0.001255 0.001999 -0.004014 7.46021 10.88943 2.15478 0.003160 -0.001750 -0.000563 7.63456 7.50178 4.96537 -0.003905 -0.006261 0.004456 8.74061 7.58096 3.57645 0.001635 -0.003379 0.000160 6.98598 7.61932 3.30741 -0.000673 0.003466 0.001829 3.08771 9.26422 2.47838 0.000722 0.002630 -0.000175 3.41709 8.78540 4.16201 -0.002562 0.003178 -0.001031 4.55546 8.34429 2.87502 -0.002199 -0.003226 -0.001071 5.00980 11.71297 1.43346 -0.001313 0.001108 0.001146 2.91785 11.71033 4.29033 0.005182 -0.002642 -0.000943 11.08374 11.20861 3.87646 0.004802 0.004614 0.000850 10.55805 11.98605 6.14002 0.000204 0.003750 0.006225 13.98782 8.47215 6.02414 -0.000395 -0.001139 -0.004483 13.33062 9.17265 3.78340 -0.006194 -0.013092 -0.014636 10.07863 7.48360 6.48635 0.003207 0.002526 -0.001951 12.20700 7.78172 7.67972 -0.000729 0.000763 -0.003859 9.20068 9.55265 8.20746 -0.008245 -0.000736 -0.004534 10.62910 9.83095 9.03148 -0.005748 -0.001764 -0.004676 14.61235 11.41257 4.63909 0.008515 -0.005307 -0.020698 14.09809 11.55739 6.22355 -0.028541 0.009110 0.004426 19.45167 12.78251 8.57601 0.001897 0.000017 0.000041 20.59761 12.37638 7.29294 0.005646 0.007485 -0.000637 18.69150 12.48757 4.78896 0.002447 0.007668 -0.005178 16.68334 11.39933 8.58172 0.009902 0.011936 0.004392 16.02107 10.85779 7.02219 0.029798 -0.008966 0.017247 16.24593 12.59649 7.33498 -0.000435 0.010974 0.004276 18.05455 16.50232 7.03679 0.000862 -0.002314 0.001303 18.13887 15.60428 8.57203 0.001028 0.002024 -0.001763 17.11543 15.01070 7.24990 -0.002579 0.000595 0.001385 19.61661 15.01753 4.58019 0.002480 0.000703 -0.001750 20.94363 16.01286 7.71122 -0.000523 0.006011 0.004000 19.64630 8.32153 5.25583 -0.003457 0.000892 0.000195 20.47580 8.01519 7.52906 -0.001734 0.002902 -0.002922 16.10006 5.75478 6.14404 0.002726 0.003481 -0.000083 17.10827 7.25182 4.45734 0.001226 -0.002864 0.007801 16.08419 8.30024 8.66994 -0.015565 0.002052 0.000506 16.68429 5.92375 8.75215 -0.001759 -0.008082 -0.004464 18.45365 8.66031 10.10468 -0.007331 -0.027135 -0.010525 19.06744 7.10566 10.07744 -0.016663 0.014585 -0.005512 19.14229 5.36202 4.42772 0.002671 0.003605 -0.012006 18.69028 4.38529 5.70970 -0.005327 -0.004650 -0.004367 ----------------------------------------------------------------------------------- total drift: 0.020945 -0.040534 0.013696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4993524080 eV energy without entropy= -383.5492506250 energy(sigma->0) = -383.51598515 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.239 0.014 3.214 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 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 721.393 User time (sec): 653.501 System time (sec): 67.893 Elapsed time (sec): 724.640 Maximum memory used (kb): 1305048. Average memory used (kb): N/A Minor page faults: 377743 Major page faults: 0 Voluntary context switches: 12355