vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:47:55 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202493660 0.529217150 0.305636250 0.254478240 0.399028060 0.256828690 0.124263400 0.457969180 0.206920660 0.657676060 0.636664420 0.507009190 0.561072020 0.578921590 0.508221910 0.607743680 0.773766700 0.506894660 0.256416670 0.492200860 0.263848530 0.155813610 0.537656920 0.224635900 0.347913930 0.541396600 0.339874790 0.437100630 0.476915460 0.340715090 0.362292050 0.424294720 0.464279640 0.618188620 0.572818070 0.459131650 0.655308830 0.723287090 0.462118830 0.648531040 0.420211940 0.455542410 0.583601560 0.318808680 0.385110800 0.578500210 0.364653480 0.580080930 0.269014430 0.525295270 0.166037060 0.296459910 0.512373680 0.334704850 0.180324000 0.563427010 0.130331450 0.120493140 0.598789500 0.251682110 0.615964690 0.581057650 0.349470700 0.637958530 0.498087290 0.483470470 0.651167680 0.712488490 0.351639010 0.702883510 0.764734190 0.477786770 0.382677140 0.478534580 0.381553070 0.333129630 0.462058420 0.549707850 0.459086080 0.556617520 0.346908450 0.603170790 0.368017720 0.473613560 0.613681720 0.383425810 0.667086290 0.618633030 0.256108180 0.347812980 0.190893280 0.500571510 0.364093000 0.210369730 0.580043550 0.329785630 0.243514280 0.545437640 0.135246800 0.249321050 0.376000660 0.322631910 0.286189490 0.379953870 0.230088570 0.227699740 0.381924840 0.212161700 0.097750020 0.464182950 0.156863230 0.108729950 0.440242970 0.269116890 0.146669270 0.418159370 0.183312960 0.161821000 0.586603340 0.087213360 0.092096160 0.586436500 0.277682450 0.364296880 0.561392430 0.250055070 0.346769480 0.600218360 0.400922510 0.461077640 0.424487080 0.393233910 0.439188830 0.459606200 0.243946140 0.330801140 0.375143910 0.424047660 0.401745730 0.390022650 0.503601170 0.301512250 0.478564430 0.538788440 0.349103400 0.492492520 0.593696910 0.481926590 0.571593070 0.300927430 0.464950290 0.578840330 0.406795060 0.653576480 0.638191980 0.580093920 0.691753390 0.617928180 0.494558650 0.628221020 0.623446110 0.327602100 0.561192820 0.569002580 0.580376940 0.538993200 0.541987990 0.476427770 0.546626570 0.628867890 0.497338360 0.606981610 0.824188620 0.477483630 0.609798190 0.779275750 0.579847590 0.575677020 0.749604990 0.491715380 0.659085750 0.749943710 0.313698090 0.703285470 0.799721950 0.522474120 0.660045840 0.415119220 0.358770400 0.687712810 0.399773780 0.510351290 0.541828800 0.286814180 0.417954010 0.575446190 0.361635370 0.305516480 0.541272770 0.414019410 0.586317530 0.561319450 0.295193400 0.591787040 0.620275530 0.432030580 0.681951140 0.640728020 0.354362380 0.680188220 0.643231080 0.267159890 0.303499590 0.628161190 0.218290590 0.388990530 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) 0.20249366 0.52921715 0.30563625 0.25447824 0.39902806 0.25682869 0.12426340 0.45796918 0.20692066 0.65767606 0.63666442 0.50700919 0.56107202 0.57892159 0.50822191 0.60774368 0.77376670 0.50689466 0.25641667 0.49220086 0.26384853 0.15581361 0.53765692 0.22463590 0.34791393 0.54139660 0.33987479 0.43710063 0.47691546 0.34071509 0.36229205 0.42429472 0.46427964 0.61818862 0.57281807 0.45913165 0.65530883 0.72328709 0.46211883 0.64853104 0.42021194 0.45554241 0.58360156 0.31880868 0.38511080 0.57850021 0.36465348 0.58008093 0.26901443 0.52529527 0.16603706 0.29645991 0.51237368 0.33470485 0.18032400 0.56342701 0.13033145 0.12049314 0.59878950 0.25168211 0.61596469 0.58105765 0.34947070 0.63795853 0.49808729 0.48347047 0.65116768 0.71248849 0.35163901 0.70288351 0.76473419 0.47778677 0.38267714 0.47853458 0.38155307 0.33312963 0.46205842 0.54970785 0.45908608 0.55661752 0.34690845 0.60317079 0.36801772 0.47361356 0.61368172 0.38342581 0.66708629 0.61863303 0.25610818 0.34781298 0.19089328 0.50057151 0.36409300 0.21036973 0.58004355 0.32978563 0.24351428 0.54543764 0.13524680 0.24932105 0.37600066 0.32263191 0.28618949 0.37995387 0.23008857 0.22769974 0.38192484 0.21216170 0.09775002 0.46418295 0.15686323 0.10872995 0.44024297 0.26911689 0.14666927 0.41815937 0.18331296 0.16182100 0.58660334 0.08721336 0.09209616 0.58643650 0.27768245 0.36429688 0.56139243 0.25005507 0.34676948 0.60021836 0.40092251 0.46107764 0.42448708 0.39323391 0.43918883 0.45960620 0.24394614 0.33080114 0.37514391 0.42404766 0.40174573 0.39002265 0.50360117 0.30151225 0.47856443 0.53878844 0.34910340 0.49249252 0.59369691 0.48192659 0.57159307 0.30092743 0.46495029 0.57884033 0.40679506 0.65357648 0.63819198 0.58009392 0.69175339 0.61792818 0.49455865 0.62822102 0.62344611 0.32760210 0.56119282 0.56900258 0.58037694 0.53899320 0.54198799 0.47642777 0.54662657 0.62886789 0.49733836 0.60698161 0.82418862 0.47748363 0.60979819 0.77927575 0.57984759 0.57567702 0.74960499 0.49171538 0.65908575 0.74994371 0.31369809 0.70328547 0.79972195 0.52247412 0.66004584 0.41511922 0.35877040 0.68771281 0.39977378 0.51035129 0.54182880 0.28681418 0.41795401 0.57544619 0.36163537 0.30551648 0.54127277 0.41401941 0.58631753 0.56131945 0.29519340 0.59178704 0.62027553 0.43203058 0.68195114 0.64072802 0.35436238 0.68018822 0.64323108 0.26715989 0.30349959 0.62816119 0.21829059 0.38899053 position of ions in cartesian coordinates (Angst): 6.07480980 10.58434300 4.58454375 7.63434720 7.98056120 3.85243035 3.72790200 9.15938360 3.10380990 19.73028180 12.73328840 7.60513785 16.83216060 11.57843180 7.62332865 18.23231040 15.47533400 7.60341990 7.69250010 9.84401720 3.95772795 4.67440830 10.75313840 3.36953850 10.43741790 10.82793200 5.09812185 13.11301890 9.53830920 5.11072635 10.86876150 8.48589440 6.96419460 18.54565860 11.45636140 6.88697475 19.65926490 14.46574180 6.93178245 19.45593120 8.40423880 6.83313615 17.50804680 6.37617360 5.77666200 17.35500630 7.29306960 8.70121395 8.07043290 10.50590540 2.49055590 8.89379730 10.24747360 5.02057275 5.40972000 11.26854020 1.95497175 3.61479420 11.97579000 3.77523165 18.47894070 11.62115300 5.24206050 19.13875590 9.96174580 7.25205705 19.53503040 14.24976980 5.27458515 21.08650530 15.29468380 7.16680155 11.48031420 9.57069160 5.72329605 9.99388890 9.24116840 8.24561775 13.77258240 11.13235040 5.20362675 18.09512370 7.36035440 7.10420340 18.41045160 7.66851620 10.00629435 18.55899090 5.12216360 5.21719470 5.72679840 10.01143020 5.46139500 6.31109190 11.60087100 4.94678445 7.30542840 10.90875280 2.02870200 7.47963150 7.52001320 4.83947865 8.58568470 7.59907740 3.45132855 6.83099220 7.63849680 3.18242550 2.93250060 9.28365900 2.35294845 3.26189850 8.80485940 4.03675335 4.40007810 8.36318740 2.74969440 4.85463000 11.73206680 1.30820040 2.76288480 11.72873000 4.16523675 10.92890640 11.22784860 3.75082605 10.40308440 12.00436720 6.01383765 13.83232920 8.48974160 5.89850865 13.17566490 9.19212400 3.65919210 9.92403420 7.50287820 6.36071490 12.05237190 7.80045300 7.55401755 9.04536750 9.57128860 8.08182660 10.47310200 9.84985040 8.90545365 14.45779770 11.43186140 4.51391145 13.94850870 11.57680660 6.10192590 19.60729440 12.76383960 8.70140880 20.75260170 12.35856360 7.41837975 18.84663060 12.46892220 4.91403150 16.83578460 11.38005160 8.70565410 16.16979600 10.83975980 7.14641655 16.39879710 12.57735780 7.46007540 18.20944830 16.48377240 7.16225445 18.29394570 15.58551500 8.69771385 17.27031060 14.99209980 7.37573070 19.77257250 14.99887420 4.70547135 21.09856410 15.99443900 7.83711180 19.80137520 8.30238440 5.38155600 20.63138430 7.99547560 7.65526935 16.25486400 5.73628360 6.26931015 17.26338570 7.23270740 4.58274720 16.23818310 8.28038820 8.79476295 16.83958350 5.90386800 8.87680560 18.60826590 8.64061160 10.22926710 19.22184060 7.08724760 10.20282330 19.29693240 5.34319780 4.55249385 18.84483570 4.36581180 5.83485795 -------------------------------------------------------------------------------------------------------- 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 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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 2378 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) : 0.1447313E+04 (-0.4419417E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -19319.91834255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72965616 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02381453 eigenvalues EBANDS = -1103.74245121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.31310343 eV energy without entropy = 1447.28928889 energy(sigma->0) = 1447.30516525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223137E+04 (-0.1145975E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -19319.91834255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72965616 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03582660 eigenvalues EBANDS = -2326.89104653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.17652017 eV energy without entropy = 224.14069357 energy(sigma->0) = 224.16457797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872734E+03 (-0.5838390E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -19319.91834255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72965616 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03464105 eigenvalues EBANDS = -2914.16325573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09687457 eV energy without entropy = -363.13151562 energy(sigma->0) = -363.10842159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042975E+02 (-0.7015399E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -19319.91834255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72965616 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03916183 eigenvalues EBANDS = -2984.59752169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52661975 eV energy without entropy = -433.56578158 energy(sigma->0) = -433.53967370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572130E+01 (-0.1569634E+01) number of electron 184.0000058 magnetization augmentation part 8.2869428 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42590E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -19319.91834255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72965616 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938827 eigenvalues EBANDS = -2986.16987801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09874964 eV energy without entropy = -435.13813791 energy(sigma->0) = -435.11187906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599550E+02 (-0.1480903E+02) number of electron 184.0000043 magnetization augmentation part 6.3928869 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -19748.79519421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04721414 PAW double counting = 10122.43636023 -9976.94615010 entropy T*S EENTRO = 0.04793729 eigenvalues EBANDS = -2531.50559818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10325093 eV energy without entropy = -389.15118822 energy(sigma->0) = -389.11923003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474820E+01 (-0.1348930E+01) number of electron 184.0000040 magnetization augmentation part 6.1001232 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 1.2884 1.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -19891.64323706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26990058 PAW double counting = 15017.39293881 -14872.62381597 entropy T*S EENTRO = 0.02852071 eigenvalues EBANDS = -2392.66491754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62843056 eV energy without entropy = -385.65695127 energy(sigma->0) = -385.63793746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477140E+01 (-0.2103137E+00) number of electron 184.0000041 magnetization augmentation part 6.1969436 magnetization Broyden mixing: rms(total) = 0.43225E+00 rms(broyden)= 0.43218E+00 rms(prec ) = 0.45183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.2747 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -19964.78204041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25974975 PAW double counting = 17234.31355389 -17089.75429485 entropy T*S EENTRO = 0.04041449 eigenvalues EBANDS = -2321.84085287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15129009 eV energy without entropy = -384.19170458 energy(sigma->0) = -384.16476159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5434653E+00 (-0.1680951E+00) number of electron 184.0000041 magnetization augmentation part 6.1680289 magnetization Broyden mixing: rms(total) = 0.13705E+00 rms(broyden)= 0.13689E+00 rms(prec ) = 0.15582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 2.2901 1.0822 0.9279 0.9279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20047.67943785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47103187 PAW double counting = 18920.16922229 -18775.91957924 entropy T*S EENTRO = 0.02494027 eigenvalues EBANDS = -2242.28618206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60782481 eV energy without entropy = -383.63276508 energy(sigma->0) = -383.61613824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6526617E-01 (-0.3374046E-01) number of electron 184.0000041 magnetization augmentation part 6.1603080 magnetization Broyden mixing: rms(total) = 0.10537E+00 rms(broyden)= 0.10518E+00 rms(prec ) = 0.12223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 2.3097 1.0896 1.0297 0.7530 0.7530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20063.82996377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88657841 PAW double counting = 18978.47820739 -18834.19745487 entropy T*S EENTRO = 0.03316911 eigenvalues EBANDS = -2226.52527482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54255864 eV energy without entropy = -383.57572775 energy(sigma->0) = -383.55361501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2558093E-01 (-0.2414296E-01) number of electron 184.0000041 magnetization augmentation part 6.1557605 magnetization Broyden mixing: rms(total) = 0.98943E-01 rms(broyden)= 0.98742E-01 rms(prec ) = 0.11652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 2.2496 1.3204 1.0931 1.0931 0.9137 0.3753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20072.76243403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09325200 PAW double counting = 19002.89039261 -18858.58616587 entropy T*S EENTRO = 0.04104374 eigenvalues EBANDS = -2217.80524607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51697772 eV energy without entropy = -383.55802146 energy(sigma->0) = -383.53065897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2344367E-01 (-0.2448896E-01) number of electron 184.0000041 magnetization augmentation part 6.1592468 magnetization Broyden mixing: rms(total) = 0.89764E-01 rms(broyden)= 0.89493E-01 rms(prec ) = 0.10322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 2.0851 1.8552 1.0628 1.0628 0.7424 0.7424 0.3291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20087.35594685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31753525 PAW double counting = 18985.65121804 -18841.28919648 entropy T*S EENTRO = 0.04513658 eigenvalues EBANDS = -2203.47446050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49353405 eV energy without entropy = -383.53867063 energy(sigma->0) = -383.50857957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1527767E-01 (-0.1777404E-01) number of electron 184.0000041 magnetization augmentation part 6.1544922 magnetization Broyden mixing: rms(total) = 0.73230E-01 rms(broyden)= 0.72945E-01 rms(prec ) = 0.86198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 2.1389 2.1389 1.0950 1.0950 0.7708 0.7708 0.4261 0.4261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20097.30070584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50153062 PAW double counting = 18977.01801248 -18832.63246339 entropy T*S EENTRO = 0.04617457 eigenvalues EBANDS = -2193.72298471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47825638 eV energy without entropy = -383.52443094 energy(sigma->0) = -383.49364790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1361882E-01 (-0.3224615E-02) number of electron 184.0000041 magnetization augmentation part 6.1530321 magnetization Broyden mixing: rms(total) = 0.38928E-01 rms(broyden)= 0.38725E-01 rms(prec ) = 0.49239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 2.6003 2.6003 1.0977 1.0977 0.9198 0.9198 0.8548 0.3861 0.3861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20109.38164259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70365447 PAW double counting = 18971.26699937 -18826.85452646 entropy T*S EENTRO = 0.04413364 eigenvalues EBANDS = -2181.85543590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46463755 eV energy without entropy = -383.50877119 energy(sigma->0) = -383.47934876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2585913E-02 (-0.1570024E-02) number of electron 184.0000041 magnetization augmentation part 6.1505471 magnetization Broyden mixing: rms(total) = 0.26978E-01 rms(broyden)= 0.26864E-01 rms(prec ) = 0.33948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2135 2.9432 2.6033 1.1331 1.1331 1.0841 0.9219 0.9219 0.5881 0.4032 0.4032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20127.29695897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96518643 PAW double counting = 18949.18570099 -18804.73744470 entropy T*S EENTRO = 0.04535807 eigenvalues EBANDS = -2164.23607337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46205164 eV energy without entropy = -383.50740971 energy(sigma->0) = -383.47717100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5357692E-02 (-0.8447852E-03) number of electron 184.0000041 magnetization augmentation part 6.1493398 magnetization Broyden mixing: rms(total) = 0.20256E-01 rms(broyden)= 0.20217E-01 rms(prec ) = 0.25687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 3.3839 2.5339 1.1748 1.1748 0.9823 0.9823 0.9694 0.7572 0.7572 0.3958 0.3958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20135.38203472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05424030 PAW double counting = 18934.10559454 -18789.65026331 entropy T*S EENTRO = 0.04727198 eigenvalues EBANDS = -2156.25439803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46740933 eV energy without entropy = -383.51468131 energy(sigma->0) = -383.48316666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7058065E-02 (-0.2736764E-03) number of electron 184.0000041 magnetization augmentation part 6.1488590 magnetization Broyden mixing: rms(total) = 0.16607E-01 rms(broyden)= 0.16557E-01 rms(prec ) = 0.20595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 3.5883 2.5190 1.2682 1.2682 1.0224 1.0224 1.1273 0.7873 0.7873 0.5736 0.4011 0.4011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20142.00466147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10368767 PAW double counting = 18919.41536687 -18774.95306791 entropy T*S EENTRO = 0.04959436 eigenvalues EBANDS = -2149.69756682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47446739 eV energy without entropy = -383.52406176 energy(sigma->0) = -383.49099885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.7956961E-02 (-0.3072048E-03) number of electron 184.0000041 magnetization augmentation part 6.1480727 magnetization Broyden mixing: rms(total) = 0.13483E-01 rms(broyden)= 0.13457E-01 rms(prec ) = 0.16434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 3.8941 2.5535 1.6177 1.6177 1.0611 1.0611 0.9957 0.9957 0.8470 0.8470 0.5956 0.3995 0.3995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20146.97099588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13496787 PAW double counting = 18914.50939769 -18770.04737768 entropy T*S EENTRO = 0.05080422 eigenvalues EBANDS = -2144.77140048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48242436 eV energy without entropy = -383.53322857 energy(sigma->0) = -383.49935909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9949148E-02 (-0.5618446E-03) number of electron 184.0000041 magnetization augmentation part 6.1484450 magnetization Broyden mixing: rms(total) = 0.22302E-01 rms(broyden)= 0.22238E-01 rms(prec ) = 0.24151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2128 3.9622 2.5088 1.8009 1.2187 1.0095 1.0095 0.9382 0.9382 0.8506 0.6679 0.6679 0.6065 0.3998 0.3998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20151.35578988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14687372 PAW double counting = 18913.38898699 -18768.92550671 entropy T*S EENTRO = 0.04894213 eigenvalues EBANDS = -2140.40805965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49237350 eV energy without entropy = -383.54131563 energy(sigma->0) = -383.50868755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1126865E-02 (-0.1377657E-03) number of electron 184.0000041 magnetization augmentation part 6.1487008 magnetization Broyden mixing: rms(total) = 0.11004E-01 rms(broyden)= 0.10979E-01 rms(prec ) = 0.12448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 4.2765 2.5436 2.1083 0.9705 0.9705 1.1073 1.1073 1.0983 0.7831 0.7831 0.7458 0.7458 0.3981 0.3981 0.3867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20151.59121721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15341185 PAW double counting = 18912.82742410 -18768.36380823 entropy T*S EENTRO = 0.04993720 eigenvalues EBANDS = -2140.17917425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49124664 eV energy without entropy = -383.54118384 energy(sigma->0) = -383.50789237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4172475E-02 (-0.5700627E-04) number of electron 184.0000041 magnetization augmentation part 6.1483144 magnetization Broyden mixing: rms(total) = 0.12194E-01 rms(broyden)= 0.12186E-01 rms(prec ) = 0.13737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 5.0877 2.6340 2.3469 1.2362 1.2362 1.2915 1.0271 1.0271 0.9041 0.9041 0.6911 0.6911 0.5819 0.3999 0.3999 0.4889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20153.54571785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16269506 PAW double counting = 18913.83039152 -18769.36703528 entropy T*S EENTRO = 0.05016122 eigenvalues EBANDS = -2138.23809369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49541911 eV energy without entropy = -383.54558034 energy(sigma->0) = -383.51213952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5876072E-02 (-0.5958490E-04) number of electron 184.0000041 magnetization augmentation part 6.1481665 magnetization Broyden mixing: rms(total) = 0.56780E-02 rms(broyden)= 0.56536E-02 rms(prec ) = 0.64431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 5.9619 2.8331 2.3536 1.4337 1.3204 1.3204 1.0622 1.0622 0.9477 0.9477 0.7291 0.7291 0.6216 0.6216 0.3999 0.3999 0.5120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20155.70107764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16629724 PAW double counting = 18916.11311015 -18771.64886112 entropy T*S EENTRO = 0.04971518 eigenvalues EBANDS = -2136.09265891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50129518 eV energy without entropy = -383.55101037 energy(sigma->0) = -383.51786691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4654463E-02 (-0.2779095E-04) number of electron 184.0000041 magnetization augmentation part 6.1479717 magnetization Broyden mixing: rms(total) = 0.55332E-02 rms(broyden)= 0.55286E-02 rms(prec ) = 0.61528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 6.5414 2.9628 2.4240 1.3701 1.3701 1.3548 1.3548 1.2040 0.9894 0.9894 0.6889 0.6889 0.8493 0.6897 0.6897 0.3999 0.3999 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20156.92189823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16456244 PAW double counting = 18917.42959442 -18772.96450616 entropy T*S EENTRO = 0.04967466 eigenvalues EBANDS = -2134.87555668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50594965 eV energy without entropy = -383.55562431 energy(sigma->0) = -383.52250787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3368289E-02 (-0.1497822E-04) number of electron 184.0000041 magnetization augmentation part 6.1480541 magnetization Broyden mixing: rms(total) = 0.28310E-02 rms(broyden)= 0.28251E-02 rms(prec ) = 0.32064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 7.1360 3.3751 2.2350 2.2350 1.4097 1.4097 1.1464 1.1464 0.9505 0.9505 0.7023 0.7023 0.8811 0.8811 0.6631 0.6631 0.3999 0.3999 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20157.50110601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16120602 PAW double counting = 18919.29516677 -18774.82917394 entropy T*S EENTRO = 0.04980640 eigenvalues EBANDS = -2134.29739708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50931794 eV energy without entropy = -383.55912434 energy(sigma->0) = -383.52592007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1989422E-02 (-0.1195814E-04) number of electron 184.0000041 magnetization augmentation part 6.1481660 magnetization Broyden mixing: rms(total) = 0.21022E-02 rms(broyden)= 0.20928E-02 rms(prec ) = 0.23528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 7.4670 3.5096 2.3384 2.3384 1.4317 1.4317 1.1334 1.1334 1.0531 1.0531 0.8871 0.8871 0.7011 0.7011 0.8594 0.6515 0.6515 0.3999 0.3999 0.5005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20157.77712399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15717438 PAW double counting = 18919.93579893 -18775.46930421 entropy T*S EENTRO = 0.04992398 eigenvalues EBANDS = -2134.01995635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51130736 eV energy without entropy = -383.56123134 energy(sigma->0) = -383.52794869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9499373E-03 (-0.5171261E-05) number of electron 184.0000041 magnetization augmentation part 6.1480433 magnetization Broyden mixing: rms(total) = 0.16279E-02 rms(broyden)= 0.16224E-02 rms(prec ) = 0.17950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 7.5767 3.8670 2.3605 2.3605 1.3808 1.3808 1.4627 1.0315 1.0315 1.1168 1.1168 0.8750 0.8750 0.7082 0.7082 0.8131 0.6760 0.6760 0.3999 0.3999 0.5010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20157.86212126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15578967 PAW double counting = 18919.57116976 -18775.10468527 entropy T*S EENTRO = 0.05005004 eigenvalues EBANDS = -2133.93464015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51225730 eV energy without entropy = -383.56230734 energy(sigma->0) = -383.52894064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7440064E-03 (-0.2845234E-05) number of electron 184.0000041 magnetization augmentation part 6.1480081 magnetization Broyden mixing: rms(total) = 0.14702E-02 rms(broyden)= 0.14695E-02 rms(prec ) = 0.16085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 7.8736 4.1647 2.3419 2.3419 2.3061 1.3471 1.3471 1.1394 0.8834 0.8834 0.9566 0.9566 1.0186 1.0186 0.7022 0.7022 0.8677 0.6664 0.6664 0.3999 0.3999 0.5011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20157.91403333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15446620 PAW double counting = 18919.78242902 -18775.31614936 entropy T*S EENTRO = 0.05005998 eigenvalues EBANDS = -2133.88195372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51300130 eV energy without entropy = -383.56306129 energy(sigma->0) = -383.52968796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4105773E-03 (-0.2840108E-05) number of electron 184.0000041 magnetization augmentation part 6.1479762 magnetization Broyden mixing: rms(total) = 0.56906E-03 rms(broyden)= 0.56443E-03 rms(prec ) = 0.65367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 7.9545 4.4488 2.4174 2.4174 2.2609 1.4264 1.4264 1.1231 1.1231 1.0698 1.0698 0.9672 0.9672 0.8964 0.8964 0.7042 0.7042 0.8024 0.6626 0.6626 0.3999 0.3999 0.5013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20157.96811648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15367420 PAW double counting = 18919.63785398 -18775.17175833 entropy T*S EENTRO = 0.04996298 eigenvalues EBANDS = -2133.82720814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51341188 eV energy without entropy = -383.56337486 energy(sigma->0) = -383.53006621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1995271E-03 (-0.1045979E-05) number of electron 184.0000041 magnetization augmentation part 6.1480122 magnetization Broyden mixing: rms(total) = 0.75183E-03 rms(broyden)= 0.74918E-03 rms(prec ) = 0.81691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 8.2408 4.8651 2.6655 2.6655 2.1434 1.4835 1.4835 1.4374 1.0551 1.0551 1.0096 1.0096 0.7028 0.7028 1.0221 0.9070 0.9070 0.8997 0.8997 0.6644 0.6644 0.3999 0.3999 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20157.99026939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15333618 PAW double counting = 18919.52828188 -18775.06213686 entropy T*S EENTRO = 0.04994762 eigenvalues EBANDS = -2133.80495075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51361141 eV energy without entropy = -383.56355903 energy(sigma->0) = -383.53026061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1517854E-03 (-0.5830513E-06) number of electron 184.0000041 magnetization augmentation part 6.1480208 magnetization Broyden mixing: rms(total) = 0.38457E-03 rms(broyden)= 0.38396E-03 rms(prec ) = 0.42457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5901 8.4535 5.4086 3.0839 2.5192 1.7164 1.7164 1.6600 1.0939 1.0939 1.1535 1.1535 1.0494 1.0494 0.9374 0.9374 0.7034 0.7034 0.9272 0.9272 0.8315 0.3999 0.3999 0.6664 0.6664 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20158.02581620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15323214 PAW double counting = 18919.37041977 -18774.90435459 entropy T*S EENTRO = 0.04995590 eigenvalues EBANDS = -2133.76938012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51376319 eV energy without entropy = -383.56371909 energy(sigma->0) = -383.53041516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5793640E-04 (-0.4894266E-06) number of electron 184.0000041 magnetization augmentation part 6.1480198 magnetization Broyden mixing: rms(total) = 0.28269E-03 rms(broyden)= 0.28113E-03 rms(prec ) = 0.31324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5926 8.4386 5.5934 3.0242 2.5130 1.9086 1.7484 1.7484 1.4272 1.2199 1.2199 1.1175 1.1175 0.9664 0.9664 0.9390 0.9390 0.7030 0.7030 0.8217 0.8217 0.8383 0.3999 0.3999 0.6657 0.6657 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20158.03225033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15328756 PAW double counting = 18919.33862083 -18774.87253177 entropy T*S EENTRO = 0.04998982 eigenvalues EBANDS = -2133.76311715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51382113 eV energy without entropy = -383.56381095 energy(sigma->0) = -383.53048440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3525721E-04 (-0.1765642E-06) number of electron 184.0000041 magnetization augmentation part 6.1480067 magnetization Broyden mixing: rms(total) = 0.28870E-03 rms(broyden)= 0.28827E-03 rms(prec ) = 0.32047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6230 8.6590 5.8693 3.0600 2.6590 2.1237 2.1237 1.6853 1.6853 1.1610 1.1610 0.7031 0.7031 0.9492 0.9492 1.0565 1.0565 1.0448 1.0448 0.9327 0.9327 0.3999 0.3999 0.8143 0.8143 0.6652 0.6652 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20158.03335931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15327916 PAW double counting = 18919.39787017 -18774.93176474 entropy T*S EENTRO = 0.04998865 eigenvalues EBANDS = -2133.76205022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51385639 eV energy without entropy = -383.56384504 energy(sigma->0) = -383.53051927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3347160E-04 (-0.1407046E-06) number of electron 184.0000041 magnetization augmentation part 6.1480061 magnetization Broyden mixing: rms(total) = 0.18444E-03 rms(broyden)= 0.18427E-03 rms(prec ) = 0.20105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6206 8.6545 6.0971 2.8210 2.8210 2.4809 2.4809 1.6077 1.6077 1.1452 1.1452 1.0955 1.0955 0.7031 0.7031 0.9315 0.9315 1.0605 1.0605 0.9149 0.9149 0.8161 0.8161 0.8406 0.3999 0.3999 0.6652 0.6652 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20158.04465824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15329199 PAW double counting = 18919.39336736 -18774.92727203 entropy T*S EENTRO = 0.04997733 eigenvalues EBANDS = -2133.75077617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51388986 eV energy without entropy = -383.56386718 energy(sigma->0) = -383.53054897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9428328E-05 (-0.5386576E-07) number of electron 184.0000041 magnetization augmentation part 6.1480061 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.37047431 -Hartree energ DENC = -20158.04618665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15329177 PAW double counting = 18919.41359297 -18774.94750813 entropy T*S EENTRO = 0.04997025 eigenvalues EBANDS = -2133.74923939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51389929 eV energy without entropy = -383.56386953 energy(sigma->0) = -383.53055604 -------------------------------------------------------------------------------------------------------- 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 -57.5923 2 -57.4282 3 -57.9731 4 -57.6493 5 -57.5664 6 -58.0254 7 -93.0740 8 -93.5283 9 -93.0576 10 -92.7920 11 -92.7829 12 -93.1755 13 -93.5759 14 -93.1402 15 -92.8332 16 -92.8023 17 -79.3746 18 -79.7194 19 -80.4387 20 -80.2505 21 -79.4978 22 -79.8090 23 -80.5024 24 -80.2947 25 -71.9836 26 -72.2364 27 -72.2540 28 -71.9492 29 -72.1622 30 -72.3417 31 -41.7085 32 -41.6156 33 -43.4196 34 -41.2263 35 -41.1814 36 -41.2855 37 -41.7703 38 -41.8051 39 -41.7415 40 -44.7610 41 -44.6948 42 -39.7660 43 -39.7390 44 -39.7013 45 -39.7710 46 -39.7296 47 -39.8119 48 -42.9275 49 -42.9460 50 -42.9256 51 -42.9668 52 -41.7668 53 -41.6781 54 -43.5347 55 -41.3712 56 -41.3081 57 -41.4465 58 -41.8202 59 -41.8495 60 -41.7978 61 -44.8248 62 -44.7382 63 -39.9195 64 -39.8484 65 -39.8573 66 -39.8372 67 -39.7487 68 -39.8058 69 -42.9176 70 -42.9220 71 -43.0456 72 -43.0639 E-fermi : -5.1935 XC(G=0): -1.0396 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0641 2.00000 2 -25.0138 2.00000 3 -24.5127 2.00000 4 -24.4573 2.00000 5 -24.1522 2.00000 6 -24.0692 2.00000 7 -23.6430 2.00000 8 -23.5368 2.00000 9 -20.5264 2.00000 10 -20.5128 2.00000 11 -20.3409 2.00000 12 -20.3258 2.00000 13 -19.5590 2.00000 14 -19.5428 2.00000 15 -17.2960 2.00000 16 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0.031 -0.006 -3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 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 5065.64020 3577.34907 5158.36833 590.48136 -452.93552 1366.39973 Hartree 7063.39463 5705.18746 7389.47154 491.94689 -379.83503 1323.44792 E(xc) -723.82054 -724.03751 -723.86088 0.27834 -0.29834 -0.11259 Local -14120.92565-11271.45305-14514.85292 -1074.44797 811.07123 -2691.64756 n-local -65.34325 -63.02975 -64.64862 0.03564 -0.27650 -1.23691 augment 10.97168 10.20978 10.07247 -0.36038 1.46893 -0.06103 Kinetic 2746.06366 2741.94364 2721.43992 -7.72065 20.73534 3.22845 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2565379 -11.0676234 -11.2474093 0.2132375 -0.0698831 0.0180058 in kB -2.0038855 -1.9702550 -2.0022605 0.0379605 -0.0124406 0.0032054 external PRESSURE = -1.9921337 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 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-.249E-12 0.355E-12 -.291E-12 -.397E+02 0.587E+02 0.318E+02 -.186E-03 -.305E-02 0.420E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07481 10.58434 4.58454 0.012634 -0.005029 0.000949 7.63435 7.98056 3.85243 -0.003229 -0.009868 0.002403 3.72790 9.15938 3.10381 0.000400 0.000828 -0.000177 19.73028 12.73329 7.60514 0.001486 0.004332 0.001281 16.83216 11.57843 7.62333 0.000461 0.000115 0.000329 18.23231 15.47533 7.60342 -0.004505 0.000812 -0.003695 7.69250 9.84402 3.95773 0.006745 -0.008803 -0.009816 4.67441 10.75314 3.36954 0.002500 0.002136 0.004869 10.43742 10.82793 5.09812 0.000200 -0.007001 0.001041 13.11302 9.53831 5.11073 0.001663 0.005119 0.000199 10.86876 8.48589 6.96419 -0.003024 -0.001823 0.007500 18.54566 11.45636 6.88697 0.004912 -0.001792 0.005489 19.65926 14.46574 6.93178 0.004078 0.008535 -0.000168 19.45593 8.40424 6.83314 0.003467 0.000400 0.002710 17.50805 6.37617 5.77666 -0.000497 0.004610 0.000301 17.35501 7.29307 8.70121 0.001117 -0.001871 0.006742 8.07043 10.50591 2.49056 0.004983 -0.005587 -0.006725 8.89380 10.24747 5.02057 -0.004337 -0.000396 0.000756 5.40972 11.26854 1.95497 -0.006085 -0.002791 0.001373 3.61479 11.97579 3.77523 0.005553 0.003978 0.000248 18.47894 11.62115 5.24206 0.000053 0.003409 0.001443 19.13876 9.96175 7.25206 0.002788 -0.000465 0.001323 19.53503 14.24977 5.27459 0.005455 -0.001256 -0.001503 21.08651 15.29468 7.16680 0.006497 0.009795 -0.000089 11.48031 9.57069 5.72330 -0.000644 -0.004798 0.006491 9.99389 9.24117 8.24562 -0.006270 -0.000808 -0.002293 13.77258 11.13235 5.20363 0.003717 0.007969 0.015823 18.09512 7.36035 7.10420 0.000232 0.003621 0.002338 18.41045 7.66852 10.00629 -0.001070 -0.004915 -0.001164 18.55899 5.12216 5.21719 -0.002167 0.006840 -0.007508 5.72680 10.01143 5.46139 -0.002186 0.005101 0.000275 6.31109 11.60087 4.94678 -0.002752 0.000928 -0.002428 7.30543 10.90875 2.02870 -0.004370 0.000694 -0.002590 7.47963 7.52001 4.83948 -0.003716 -0.003364 0.008923 8.58568 7.59908 3.45133 0.000253 0.001572 -0.001880 6.83099 7.63850 3.18243 -0.004660 -0.000601 -0.004448 2.93250 9.28366 2.35295 -0.001112 0.000614 0.000015 3.26190 8.80486 4.03675 -0.002549 0.002685 -0.000869 4.40008 8.36319 2.74969 -0.004048 -0.003048 -0.000757 4.85463 11.73207 1.30820 -0.002901 0.003615 -0.004337 2.76288 11.72873 4.16524 -0.004233 -0.006179 0.003220 10.92891 11.22785 3.75083 0.006733 0.005603 -0.009756 10.40308 12.00437 6.01384 -0.002961 0.007109 0.006324 13.83233 8.48974 5.89851 0.002973 -0.010806 0.004015 13.17566 9.19212 3.65919 -0.000469 -0.002304 -0.005880 9.92403 7.50288 6.36071 0.002139 -0.000645 -0.004760 12.05237 7.80045 7.55402 0.000302 0.000996 -0.002975 9.04537 9.57129 8.08183 -0.001796 -0.007696 -0.006948 10.47310 9.84985 8.90545 0.003765 0.003118 0.002964 14.45780 11.43186 4.51391 0.011655 -0.000570 -0.016962 13.94851 11.57681 6.10193 -0.001798 -0.005266 0.003430 19.60729 12.76384 8.70141 0.000101 0.003826 0.002022 20.75260 12.35856 7.41838 0.000515 0.003547 -0.004643 18.84663 12.46892 4.91403 -0.000860 -0.006290 0.003426 16.83578 11.38005 8.70565 -0.002541 0.001152 0.001150 16.16980 10.83976 7.14642 -0.001070 -0.004013 0.003747 16.39880 12.57736 7.46008 -0.002160 0.000039 0.000384 18.20945 16.48377 7.16225 0.000046 0.001901 0.001636 18.29395 15.58551 8.69771 0.002993 0.001759 -0.006048 17.27031 14.99210 7.37573 -0.005078 0.001742 0.001494 19.77257 14.99887 4.70547 0.003920 -0.001119 0.000848 21.09856 15.99444 7.83711 -0.003551 0.001098 0.001521 19.80138 8.30238 5.38156 0.000746 0.002399 0.006255 20.63138 7.99548 7.65527 -0.002563 0.000978 -0.000091 16.25486 5.73628 6.26931 -0.002393 0.003615 0.001618 17.26339 7.23271 4.58275 -0.000660 0.003470 -0.001832 16.23818 8.28039 8.79476 -0.000560 -0.009326 0.000648 16.83958 5.90387 8.87681 0.004909 0.000496 -0.002405 18.60827 8.64061 10.22927 -0.003145 0.003244 -0.002426 19.22184 7.08725 10.20282 -0.005173 0.002655 -0.000691 19.29693 5.34320 4.55249 -0.006953 -0.001441 -0.000348 18.84484 4.36581 5.83486 -0.001903 -0.006586 -0.001314 ----------------------------------------------------------------------------------- total drift: 0.002128 -0.014078 -0.000454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5138992861 eV energy without entropy= -383.5638695328 energy(sigma->0) = -383.53055604 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.504 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.678 0.984 0.238 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.274 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 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 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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): 716.189 User time (sec): 636.858 System time (sec): 79.331 Elapsed time (sec): 718.432 Maximum memory used (kb): 1304452. Average memory used (kb): N/A Minor page faults: 387892 Major page faults: 0 Voluntary context switches: 13107