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 2024.09.28 23:55:06 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- 58 1.10 60 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 1.67 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- 65 1.49 66 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 1.67 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 0.713 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- 51 1.02 50 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 0.425 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 0.304- 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) 0.202479740 0.529216910 0.305664220 0.254478980 0.399047880 0.256816830 0.124269230 0.457980050 0.206923810 0.657676570 0.636634380 0.506998770 0.561071020 0.578924930 0.508215740 0.607749320 0.773766770 0.506897680 0.256398520 0.492200050 0.263857010 0.155810720 0.537663930 0.224613300 0.347914990 0.541457540 0.339846180 0.437106610 0.476905680 0.340707500 0.362291630 0.424271470 0.464290710 0.618179860 0.572839020 0.459121940 0.655343860 0.723288730 0.462137430 0.648521720 0.420204630 0.455524100 0.583585450 0.318778870 0.385135940 0.578510770 0.364671190 0.580010610 0.269032050 0.525333680 0.166057680 0.296459530 0.512399350 0.334753990 0.180324990 0.563443390 0.130358750 0.120489740 0.598801170 0.251638710 0.615956560 0.581059500 0.349448950 0.637939180 0.498061830 0.483447280 0.651116010 0.712502680 0.351655790 0.702869560 0.764693120 0.477818130 0.382681070 0.478525760 0.381522750 0.333133570 0.462072510 0.549708870 0.459068170 0.556614780 0.346906530 0.603157230 0.368000240 0.473648970 0.613689880 0.383425860 0.667090530 0.618644580 0.256102580 0.347811310 0.190900980 0.500570540 0.364099860 0.210362260 0.580024540 0.329808190 0.243510180 0.545430360 0.135272130 0.249326100 0.376024330 0.322624000 0.286194020 0.379966130 0.230073550 0.227709170 0.381922820 0.212162040 0.097752290 0.464169090 0.156863230 0.108734800 0.440224540 0.269119570 0.146680840 0.418161740 0.183307890 0.161826700 0.586596060 0.087210660 0.092089210 0.586455070 0.277673050 0.364282770 0.561365670 0.250091100 0.346771480 0.600195920 0.400903430 0.461074150 0.424527150 0.393231290 0.439189020 0.459617700 0.243952530 0.330792630 0.375141900 0.424063590 0.401735980 0.390033400 0.503612780 0.301519110 0.478580750 0.538809080 0.349116820 0.492491780 0.593713900 0.481918820 0.571600650 0.300932310 0.464935360 0.578832920 0.406764940 0.653568130 0.638182740 0.580102200 0.691746010 0.617899200 0.494574300 0.628221610 0.623448510 0.327610250 0.561215570 0.568993830 0.580328780 0.539001370 0.542000410 0.476403680 0.546642750 0.628870390 0.497330090 0.606984300 0.824177160 0.477485610 0.609797180 0.779264920 0.579857360 0.575675890 0.749585870 0.491700810 0.659072350 0.749937830 0.313713130 0.703290070 0.799690760 0.522443520 0.660047620 0.415114490 0.358745100 0.687709570 0.399776650 0.510332780 0.541845980 0.286802760 0.417946160 0.575448620 0.361636920 0.305503210 0.541282760 0.414052450 0.586308020 0.561305160 0.295205590 0.591800240 0.620284690 0.432044870 0.681977140 0.640735200 0.354345190 0.680179830 0.643250320 0.267154820 0.303520040 0.628178900 0.218296080 0.389026730 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) 0.20247974 0.52921691 0.30566422 0.25447898 0.39904788 0.25681683 0.12426923 0.45798005 0.20692381 0.65767657 0.63663438 0.50699877 0.56107102 0.57892493 0.50821574 0.60774932 0.77376677 0.50689768 0.25639852 0.49220005 0.26385701 0.15581072 0.53766393 0.22461330 0.34791499 0.54145754 0.33984618 0.43710661 0.47690568 0.34070750 0.36229163 0.42427147 0.46429071 0.61817986 0.57283902 0.45912194 0.65534386 0.72328873 0.46213743 0.64852172 0.42020463 0.45552410 0.58358545 0.31877887 0.38513594 0.57851077 0.36467119 0.58001061 0.26903205 0.52533368 0.16605768 0.29645953 0.51239935 0.33475399 0.18032499 0.56344339 0.13035875 0.12048974 0.59880117 0.25163871 0.61595656 0.58105950 0.34944895 0.63793918 0.49806183 0.48344728 0.65111601 0.71250268 0.35165579 0.70286956 0.76469312 0.47781813 0.38268107 0.47852576 0.38152275 0.33313357 0.46207251 0.54970887 0.45906817 0.55661478 0.34690653 0.60315723 0.36800024 0.47364897 0.61368988 0.38342586 0.66709053 0.61864458 0.25610258 0.34781131 0.19090098 0.50057054 0.36409986 0.21036226 0.58002454 0.32980819 0.24351018 0.54543036 0.13527213 0.24932610 0.37602433 0.32262400 0.28619402 0.37996613 0.23007355 0.22770917 0.38192282 0.21216204 0.09775229 0.46416909 0.15686323 0.10873480 0.44022454 0.26911957 0.14668084 0.41816174 0.18330789 0.16182670 0.58659606 0.08721066 0.09208921 0.58645507 0.27767305 0.36428277 0.56136567 0.25009110 0.34677148 0.60019592 0.40090343 0.46107415 0.42452715 0.39323129 0.43918902 0.45961770 0.24395253 0.33079263 0.37514190 0.42406359 0.40173598 0.39003340 0.50361278 0.30151911 0.47858075 0.53880908 0.34911682 0.49249178 0.59371390 0.48191882 0.57160065 0.30093231 0.46493536 0.57883292 0.40676494 0.65356813 0.63818274 0.58010220 0.69174601 0.61789920 0.49457430 0.62822161 0.62344851 0.32761025 0.56121557 0.56899383 0.58032878 0.53900137 0.54200041 0.47640368 0.54664275 0.62887039 0.49733009 0.60698430 0.82417716 0.47748561 0.60979718 0.77926492 0.57985736 0.57567589 0.74958587 0.49170081 0.65907235 0.74993783 0.31371313 0.70329007 0.79969076 0.52244352 0.66004762 0.41511449 0.35874510 0.68770957 0.39977665 0.51033278 0.54184598 0.28680276 0.41794616 0.57544862 0.36163692 0.30550321 0.54128276 0.41405245 0.58630802 0.56130516 0.29520559 0.59180024 0.62028469 0.43204487 0.68197714 0.64073520 0.35434519 0.68017983 0.64325032 0.26715482 0.30352004 0.62817890 0.21829608 0.38902673 position of ions in cartesian coordinates (Angst): 6.07439220 10.58433820 4.58496330 7.63436940 7.98095760 3.85225245 3.72807690 9.15960100 3.10385715 19.73029710 12.73268760 7.60498155 16.83213060 11.57849860 7.62323610 18.23247960 15.47533540 7.60346520 7.69195560 9.84400100 3.95785515 4.67432160 10.75327860 3.36919950 10.43744970 10.82915080 5.09769270 13.11319830 9.53811360 5.11061250 10.86874890 8.48542940 6.96436065 18.54539580 11.45678040 6.88682910 19.66031580 14.46577460 6.93206145 19.45565160 8.40409260 6.83286150 17.50756350 6.37557740 5.77703910 17.35532310 7.29342380 8.70015915 8.07096150 10.50667360 2.49086520 8.89378590 10.24798700 5.02130985 5.40974970 11.26886780 1.95538125 3.61469220 11.97602340 3.77458065 18.47869680 11.62119000 5.24173425 19.13817540 9.96123660 7.25170920 19.53348030 14.25005360 5.27483685 21.08608680 15.29386240 7.16727195 11.48043210 9.57051520 5.72284125 9.99400710 9.24145020 8.24563305 13.77204510 11.13229560 5.20359795 18.09471690 7.36000480 7.10473455 18.41069640 7.66851720 10.00635795 18.55933740 5.12205160 5.21716965 5.72702940 10.01141080 5.46149790 6.31086780 11.60049080 4.94712285 7.30530540 10.90860720 2.02908195 7.47978300 7.52048660 4.83936000 8.58582060 7.59932260 3.45110325 6.83127510 7.63845640 3.18243060 2.93256870 9.28338180 2.35294845 3.26204400 8.80449080 4.03679355 4.40042520 8.36323480 2.74961835 4.85480100 11.73192120 1.30815990 2.76267630 11.72910140 4.16509575 10.92848310 11.22731340 3.75136650 10.40314440 12.00391840 6.01355145 13.83222450 8.49054300 5.89846935 13.17567060 9.19235400 3.65928795 9.92377890 7.50283800 6.36095385 12.05207940 7.80066800 7.55419170 9.04557330 9.57161500 8.08213620 10.47350460 9.84983560 8.90570850 14.45756460 11.43201300 4.51398465 13.94806080 11.57665840 6.10147410 19.60704390 12.76365480 8.70153300 20.75238030 12.35798400 7.41861450 18.84664830 12.46897020 4.91415375 16.83646710 11.37987660 8.70493170 16.17004110 10.84000820 7.14605520 16.39928250 12.57740780 7.45995135 18.20952900 16.48354320 7.16228415 18.29391540 15.58529840 8.69786040 17.27027670 14.99171740 7.37551215 19.77217050 14.99875660 4.70569695 21.09870210 15.99381520 7.83665280 19.80142860 8.30228980 5.38117650 20.63128710 7.99553300 7.65499170 16.25537940 5.73605520 6.26919240 17.26345860 7.23273840 4.58254815 16.23848280 8.28104900 8.79462030 16.83915480 5.90411180 8.87700360 18.60854070 8.64089740 10.22965710 19.22205600 7.08690380 10.20269745 19.29750960 5.34309640 4.55280060 18.84536700 4.36592160 5.83540095 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2377 Maximum index for augmentation-charges 1419 (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) : 0.1447306E+04 (-0.4419441E+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 = 13801.77427614 -Hartree energ DENC = -19320.30594672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73098704 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02424551 eigenvalues EBANDS = -1103.76775887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.30575529 eV energy without entropy = 1447.28150978 energy(sigma->0) = 1447.29767345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223112E+04 (-0.1145936E+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 = 13801.77427614 -Hartree energ DENC = -19320.30594672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73098704 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03575045 eigenvalues EBANDS = -2326.89144082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.19357828 eV energy without entropy = 224.15782783 energy(sigma->0) = 224.18166146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872886E+03 (-0.5838518E+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 = 13801.77427614 -Hartree energ DENC = -19320.30594672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73098704 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03472479 eigenvalues EBANDS = -2914.17898691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09499347 eV energy without entropy = -363.12971827 energy(sigma->0) = -363.10656841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043552E+02 (-0.7015910E+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 = 13801.77427614 -Hartree energ DENC = -19320.30594672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73098704 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03911691 eigenvalues EBANDS = -2984.61889781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.53051225 eV energy without entropy = -433.56962916 energy(sigma->0) = -433.54355122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572297E+01 (-0.1569799E+01) number of electron 184.0000058 magnetization augmentation part 8.2867929 magnetization Broyden mixing: rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01 rms(prec ) = 0.44217E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -19320.30594672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73098704 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938919 eigenvalues EBANDS = -2986.19146706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10280922 eV energy without entropy = -435.14219841 energy(sigma->0) = -435.11593895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599868E+02 (-0.1480921E+02) number of electron 184.0000043 magnetization augmentation part 6.3928065 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -19749.22034637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04933756 PAW double counting = 10122.32420979 -9976.83412018 entropy T*S EENTRO = 0.04748088 eigenvalues EBANDS = -2531.48667183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10412841 eV energy without entropy = -389.15160929 energy(sigma->0) = -389.11995537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3477779E+01 (-0.1340348E+01) number of electron 184.0000040 magnetization augmentation part 6.1000796 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -19892.07475146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.27355692 PAW double counting = 15017.62445993 -14872.85574454 entropy T*S EENTRO = 0.02948235 eigenvalues EBANDS = -2392.63933435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62634943 eV energy without entropy = -385.65583178 energy(sigma->0) = -385.63617688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478194E+01 (-0.2054101E+00) number of electron 184.0000041 magnetization augmentation part 6.1969926 magnetization Broyden mixing: rms(total) = 0.43051E+00 rms(broyden)= 0.43044E+00 rms(prec ) = 0.44999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.2773 1.0758 1.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -19965.27313486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26767583 PAW double counting = 17236.21779207 -17091.65921120 entropy T*S EENTRO = 0.04213059 eigenvalues EBANDS = -2321.75938954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14815538 eV energy without entropy = -384.19028598 energy(sigma->0) = -384.16219891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5492141E+00 (-0.1470038E+00) number of electron 184.0000041 magnetization augmentation part 6.1674664 magnetization Broyden mixing: rms(total) = 0.13255E+00 rms(broyden)= 0.13240E+00 rms(prec ) = 0.15171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 2.2895 1.0986 0.9355 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20048.36930501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48453796 PAW double counting = 18922.17993421 -18777.93126129 entropy T*S EENTRO = 0.02730952 eigenvalues EBANDS = -2242.00613836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59894125 eV energy without entropy = -383.62625077 energy(sigma->0) = -383.60804442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5305355E-01 (-0.4462977E-01) number of electron 184.0000041 magnetization augmentation part 6.1598119 magnetization Broyden mixing: rms(total) = 0.97567E-01 rms(broyden)= 0.97409E-01 rms(prec ) = 0.11408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 2.3080 1.1251 0.9952 0.7956 0.7956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20064.82817756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90159945 PAW double counting = 18976.47063046 -18832.18862930 entropy T*S EENTRO = 0.02650381 eigenvalues EBANDS = -2225.94379630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54588770 eV energy without entropy = -383.57239151 energy(sigma->0) = -383.55472230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3952228E-01 (-0.8249341E-02) number of electron 184.0000041 magnetization augmentation part 6.1559629 magnetization Broyden mixing: rms(total) = 0.72816E-01 rms(broyden)= 0.72752E-01 rms(prec ) = 0.89438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 2.2427 1.3692 1.1277 1.1277 0.8985 0.5485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20074.47052572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11737787 PAW double counting = 19001.08648299 -18856.77789847 entropy T*S EENTRO = 0.04216724 eigenvalues EBANDS = -2216.51995106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50636542 eV energy without entropy = -383.54853266 energy(sigma->0) = -383.52042117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1199850E-01 (-0.7094314E-02) number of electron 184.0000041 magnetization augmentation part 6.1584282 magnetization Broyden mixing: rms(total) = 0.10263E+00 rms(broyden)= 0.10237E+00 rms(prec ) = 0.11589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 2.0178 2.0178 1.0671 1.0671 0.7568 0.7568 0.3942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20091.38183980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38732219 PAW double counting = 18985.45263399 -18841.08109791 entropy T*S EENTRO = 0.04555736 eigenvalues EBANDS = -2199.93292447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49436692 eV energy without entropy = -383.53992427 energy(sigma->0) = -383.50955270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2161020E-01 (-0.1657786E-01) number of electron 184.0000041 magnetization augmentation part 6.1544302 magnetization Broyden mixing: rms(total) = 0.60414E-01 rms(broyden)= 0.60083E-01 rms(prec ) = 0.73134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1268 2.1627 2.1627 1.0638 1.0638 0.8644 0.8644 0.4166 0.4166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20099.89470815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53997403 PAW double counting = 18975.02283233 -18830.63033988 entropy T*S EENTRO = 0.04671328 eigenvalues EBANDS = -2191.57321005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47275672 eV energy without entropy = -383.51946999 energy(sigma->0) = -383.48832781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8392622E-02 (-0.5252443E-02) number of electron 184.0000041 magnetization augmentation part 6.1513883 magnetization Broyden mixing: rms(total) = 0.35381E-01 rms(broyden)= 0.35133E-01 rms(prec ) = 0.46091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 2.6465 2.6465 1.1236 1.1236 0.9917 0.8631 0.8631 0.3775 0.3775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20110.60237664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72087675 PAW double counting = 18967.99581639 -18823.58127206 entropy T*S EENTRO = 0.04550372 eigenvalues EBANDS = -2181.05889398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46436409 eV energy without entropy = -383.50986781 energy(sigma->0) = -383.47953200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2904867E-02 (-0.1492434E-02) number of electron 184.0000041 magnetization augmentation part 6.1505478 magnetization Broyden mixing: rms(total) = 0.25855E-01 rms(broyden)= 0.25814E-01 rms(prec ) = 0.32953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2251 2.9810 2.5808 1.1663 1.1663 0.8955 0.8955 0.9662 0.8573 0.3711 0.3711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20128.49000142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97917838 PAW double counting = 18944.53638402 -18800.08550974 entropy T*S EENTRO = 0.04792284 eigenvalues EBANDS = -2163.46541503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46145923 eV energy without entropy = -383.50938206 energy(sigma->0) = -383.47743350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4894288E-02 (-0.7766356E-03) number of electron 184.0000041 magnetization augmentation part 6.1489151 magnetization Broyden mixing: rms(total) = 0.22691E-01 rms(broyden)= 0.22623E-01 rms(prec ) = 0.27945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2102 3.1517 2.5777 1.1986 1.1986 0.9395 0.9395 1.0845 0.7426 0.7426 0.3683 0.3683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20135.99700184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05966176 PAW double counting = 18933.22160859 -18788.76602688 entropy T*S EENTRO = 0.05033350 eigenvalues EBANDS = -2156.05091038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46635351 eV energy without entropy = -383.51668701 energy(sigma->0) = -383.48313135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8255858E-02 (-0.4818080E-03) number of electron 184.0000041 magnetization augmentation part 6.1481401 magnetization Broyden mixing: rms(total) = 0.12713E-01 rms(broyden)= 0.12686E-01 rms(prec ) = 0.16606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 3.5225 2.5311 1.3363 1.3363 0.9485 0.9485 0.9856 0.9856 0.7529 0.7529 0.3684 0.3684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20142.47192289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10134231 PAW double counting = 18920.07295427 -18775.61358989 entropy T*S EENTRO = 0.05001958 eigenvalues EBANDS = -2149.62939448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47460937 eV energy without entropy = -383.52462895 energy(sigma->0) = -383.49128256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6204242E-02 (-0.2178698E-03) number of electron 184.0000041 magnetization augmentation part 6.1485195 magnetization Broyden mixing: rms(total) = 0.12720E-01 rms(broyden)= 0.12711E-01 rms(prec ) = 0.15262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 3.6779 2.4926 1.3965 1.3965 1.0603 1.0603 1.0160 1.0160 0.8767 0.8767 0.7314 0.3686 0.3686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20147.17332391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13508059 PAW double counting = 18914.49180343 -18770.02904827 entropy T*S EENTRO = 0.04961455 eigenvalues EBANDS = -2144.97092174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48081361 eV energy without entropy = -383.53042817 energy(sigma->0) = -383.49735180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5514240E-02 (-0.3219458E-03) number of electron 184.0000041 magnetization augmentation part 6.1484500 magnetization Broyden mixing: rms(total) = 0.84307E-02 rms(broyden)= 0.84005E-02 rms(prec ) = 0.11003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 4.6660 2.4863 2.3248 1.3076 1.0914 1.0914 0.9049 0.9049 0.8551 0.8551 0.6990 0.6990 0.3686 0.3686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20149.86387961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15156398 PAW double counting = 18915.95390830 -18771.49183882 entropy T*S EENTRO = 0.05061307 eigenvalues EBANDS = -2142.30267650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48632785 eV energy without entropy = -383.53694092 energy(sigma->0) = -383.50319888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7977640E-02 (-0.3496794E-03) number of electron 184.0000041 magnetization augmentation part 6.1478091 magnetization Broyden mixing: rms(total) = 0.14800E-01 rms(broyden)= 0.14764E-01 rms(prec ) = 0.16459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 4.9327 2.4164 2.4164 1.2155 1.0023 1.0023 1.0438 1.0438 0.9694 0.9694 0.7458 0.7458 0.3687 0.3687 0.4485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20154.49960515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17191935 PAW double counting = 18913.05756665 -18768.59393970 entropy T*S EENTRO = 0.04926392 eigenvalues EBANDS = -2137.69549230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49430549 eV energy without entropy = -383.54356942 energy(sigma->0) = -383.51072680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2903503E-02 (-0.2941894E-04) number of electron 184.0000041 magnetization augmentation part 6.1481449 magnetization Broyden mixing: rms(total) = 0.59245E-02 rms(broyden)= 0.59101E-02 rms(prec ) = 0.69661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 5.9773 2.7031 2.3505 1.5513 0.9644 0.9644 1.1928 1.1928 0.9453 0.8859 0.8859 0.7698 0.7698 0.3686 0.3686 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20155.44445661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17292063 PAW double counting = 18914.54392057 -18770.07947864 entropy T*S EENTRO = 0.04977677 eigenvalues EBANDS = -2136.75587345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49720900 eV energy without entropy = -383.54698577 energy(sigma->0) = -383.51380125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7378019E-02 (-0.7853480E-04) number of electron 184.0000041 magnetization augmentation part 6.1481404 magnetization Broyden mixing: rms(total) = 0.38459E-02 rms(broyden)= 0.38105E-02 rms(prec ) = 0.44911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 6.4380 2.9157 2.1438 2.1438 1.0119 1.0119 1.1414 1.0937 1.0937 0.9536 0.9536 0.7435 0.7435 0.3686 0.3686 0.5973 0.5129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20157.39685471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17012727 PAW double counting = 18917.73889217 -18773.27338517 entropy T*S EENTRO = 0.05016167 eigenvalues EBANDS = -2134.80950998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50458701 eV energy without entropy = -383.55474869 energy(sigma->0) = -383.52130757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3032952E-02 (-0.1767756E-04) number of electron 184.0000041 magnetization augmentation part 6.1480594 magnetization Broyden mixing: rms(total) = 0.26098E-02 rms(broyden)= 0.26090E-02 rms(prec ) = 0.30448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 6.8194 3.1782 2.3694 1.6085 1.6085 1.2128 1.0031 1.0031 0.9964 0.9964 0.8559 0.8559 0.7626 0.7626 0.3686 0.3686 0.6381 0.5090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20157.86812763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16629558 PAW double counting = 18918.12611422 -18773.66012497 entropy T*S EENTRO = 0.05002086 eigenvalues EBANDS = -2134.33777976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50761997 eV energy without entropy = -383.55764082 energy(sigma->0) = -383.52429359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2187651E-02 (-0.1068193E-04) number of electron 184.0000041 magnetization augmentation part 6.1479295 magnetization Broyden mixing: rms(total) = 0.20002E-02 rms(broyden)= 0.19899E-02 rms(prec ) = 0.23701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 7.3867 3.6953 2.2151 1.9724 1.5162 1.5162 1.0017 1.0017 0.9644 0.9644 1.0362 1.0362 0.7630 0.7630 0.7433 0.7433 0.3686 0.3686 0.4869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.13962290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16320772 PAW double counting = 18919.18098386 -18774.71529778 entropy T*S EENTRO = 0.04985745 eigenvalues EBANDS = -2134.06491770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50980762 eV energy without entropy = -383.55966506 energy(sigma->0) = -383.52642677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1894000E-02 (-0.8655849E-05) number of electron 184.0000041 magnetization augmentation part 6.1479578 magnetization Broyden mixing: rms(total) = 0.80524E-03 rms(broyden)= 0.80031E-03 rms(prec ) = 0.10197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 7.6952 3.8747 2.4687 2.4687 1.5638 1.5638 1.0286 1.0286 1.0996 1.0996 0.9227 0.9227 0.9863 0.7504 0.7504 0.7072 0.7072 0.3686 0.3686 0.4867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.36422112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15942630 PAW double counting = 18919.95282647 -18775.48697954 entropy T*S EENTRO = 0.04999313 eigenvalues EBANDS = -2133.83872860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51170162 eV energy without entropy = -383.56169475 energy(sigma->0) = -383.52836599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8891391E-03 (-0.3890664E-05) number of electron 184.0000041 magnetization augmentation part 6.1479680 magnetization Broyden mixing: rms(total) = 0.65883E-03 rms(broyden)= 0.65829E-03 rms(prec ) = 0.79034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5629 7.9036 4.4394 2.5001 2.5001 1.5331 1.5331 1.0101 1.0101 1.2254 1.1190 1.1190 0.9298 0.9298 0.7578 0.7578 0.8677 0.7305 0.7305 0.3686 0.3686 0.4862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.45206948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15815770 PAW double counting = 18919.57090410 -18775.10473869 entropy T*S EENTRO = 0.04995076 eigenvalues EBANDS = -2133.75077688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51259076 eV energy without entropy = -383.56254152 energy(sigma->0) = -383.52924101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4005905E-03 (-0.1303844E-05) number of electron 184.0000041 magnetization augmentation part 6.1479298 magnetization Broyden mixing: rms(total) = 0.48662E-03 rms(broyden)= 0.48448E-03 rms(prec ) = 0.58123E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6245 8.1449 4.9077 2.6324 2.6324 2.2742 1.5143 1.5143 1.0262 1.0262 0.9218 0.9218 1.1296 1.0266 1.0266 0.7586 0.7586 0.3686 0.3686 0.8267 0.7363 0.7363 0.4859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.47840148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15764176 PAW double counting = 18919.84204665 -18775.37614190 entropy T*S EENTRO = 0.05000586 eigenvalues EBANDS = -2133.72412397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51299135 eV energy without entropy = -383.56299721 energy(sigma->0) = -383.52965997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3217037E-03 (-0.1533290E-05) number of electron 184.0000041 magnetization augmentation part 6.1479101 magnetization Broyden mixing: rms(total) = 0.44873E-03 rms(broyden)= 0.44794E-03 rms(prec ) = 0.50048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6287 8.3941 5.4372 2.9669 2.5477 1.9844 1.3330 1.3330 1.2831 1.2831 1.0217 1.0217 1.0882 0.9258 0.9258 0.8713 0.8713 0.7608 0.7608 0.3686 0.3686 0.7135 0.7135 0.4859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.53435898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15765793 PAW double counting = 18919.40576596 -18774.93996271 entropy T*S EENTRO = 0.04998799 eigenvalues EBANDS = -2133.66838497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51331305 eV energy without entropy = -383.56330104 energy(sigma->0) = -383.52997571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6636990E-04 (-0.1647216E-06) number of electron 184.0000041 magnetization augmentation part 6.1479053 magnetization Broyden mixing: rms(total) = 0.28252E-03 rms(broyden)= 0.28232E-03 rms(prec ) = 0.32173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6546 8.5490 5.5338 3.1887 2.5623 1.9754 1.9754 1.3647 1.3647 1.0262 1.0262 1.1430 1.1430 0.9314 0.9314 0.3686 0.3686 0.9542 0.9542 0.7559 0.7559 0.8907 0.7305 0.7305 0.4859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.54038128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15745266 PAW double counting = 18919.33227340 -18774.86643489 entropy T*S EENTRO = 0.04997902 eigenvalues EBANDS = -2133.66225006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51337942 eV energy without entropy = -383.56335845 energy(sigma->0) = -383.53003910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6291437E-04 (-0.1970645E-06) number of electron 184.0000041 magnetization augmentation part 6.1479144 magnetization Broyden mixing: rms(total) = 0.13952E-03 rms(broyden)= 0.13849E-03 rms(prec ) = 0.16526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6615 8.6379 5.8728 3.2074 2.5793 2.0318 2.0318 1.2949 1.2949 1.3544 1.3544 1.0162 1.0162 0.9291 0.9291 0.3686 0.3686 0.7570 0.7570 1.0411 0.9692 0.8926 0.8926 0.7278 0.7278 0.4859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.55023667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15733926 PAW double counting = 18919.22441613 -18774.75849895 entropy T*S EENTRO = 0.04996880 eigenvalues EBANDS = -2133.65241264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51344234 eV energy without entropy = -383.56341114 energy(sigma->0) = -383.53009860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3445207E-04 (-0.1041905E-06) number of electron 184.0000041 magnetization augmentation part 6.1479156 magnetization Broyden mixing: rms(total) = 0.12454E-03 rms(broyden)= 0.12425E-03 rms(prec ) = 0.14015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6861 8.7121 6.1147 3.5663 2.6197 2.3479 1.8871 1.8871 1.2512 1.2512 1.0259 1.0259 1.2408 0.9271 0.9271 1.0761 1.0761 0.3686 0.3686 0.7570 0.7570 0.8979 0.8979 0.9149 0.7273 0.7273 0.4859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.55407513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15728747 PAW double counting = 18919.26187714 -18774.79599761 entropy T*S EENTRO = 0.04997740 eigenvalues EBANDS = -2133.64852780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51347679 eV energy without entropy = -383.56345419 energy(sigma->0) = -383.53013592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2004511E-04 (-0.6774424E-07) number of electron 184.0000041 magnetization augmentation part 6.1479192 magnetization Broyden mixing: rms(total) = 0.11477E-03 rms(broyden)= 0.11468E-03 rms(prec ) = 0.13032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7260 8.7727 6.4262 3.8654 2.8812 2.3445 2.3445 1.4336 1.4336 1.6172 1.0208 1.0208 1.2847 1.2229 1.2229 0.9278 0.9278 0.3686 0.3686 0.7571 0.7571 0.9315 0.9315 0.9552 0.8486 0.7261 0.7261 0.4859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.55907072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15730209 PAW double counting = 18919.25902686 -18774.79316072 entropy T*S EENTRO = 0.04997961 eigenvalues EBANDS = -2133.64355568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51349683 eV energy without entropy = -383.56347645 energy(sigma->0) = -383.53015670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1366358E-04 (-0.6616469E-07) number of electron 184.0000041 magnetization augmentation part 6.1479168 magnetization Broyden mixing: rms(total) = 0.64377E-04 rms(broyden)= 0.64000E-04 rms(prec ) = 0.70075E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7344 8.8237 6.7632 4.4355 2.8433 2.5407 1.9024 1.9024 1.3916 1.3916 1.3524 1.3524 1.0225 1.0225 0.9276 0.9276 0.3686 0.3686 1.1005 1.0258 1.0258 0.7571 0.7571 0.9277 0.9277 0.7243 0.7243 0.7707 0.4859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.56228487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15728540 PAW double counting = 18919.28732143 -18774.82145273 entropy T*S EENTRO = 0.04997284 eigenvalues EBANDS = -2133.64033429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51351050 eV energy without entropy = -383.56348334 energy(sigma->0) = -383.53016811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2830546E-05 (-0.2069908E-07) number of electron 184.0000041 magnetization augmentation part 6.1479168 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.77427614 -Hartree energ DENC = -20158.56477934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15735511 PAW double counting = 18919.28362984 -18774.81776385 entropy T*S EENTRO = 0.04997314 eigenvalues EBANDS = -2133.63790996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51351333 eV energy without entropy = -383.56348647 energy(sigma->0) = -383.53017104 -------------------------------------------------------------------------------------------------------- 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 -57.5925 2 -57.4302 3 -57.9747 4 -57.6498 5 -57.5641 6 -58.0231 7 -93.0756 8 -93.5289 9 -93.0550 10 -92.7873 11 -92.7821 12 -93.1748 13 -93.5759 14 -93.1390 15 -92.8328 16 -92.7982 17 -79.3745 18 -79.7141 19 -80.4424 20 -80.2504 21 -79.4965 22 -79.8056 23 -80.5014 24 -80.3049 25 -71.9793 26 -72.2353 27 -72.2504 28 -71.9484 29 -72.1594 30 -72.3378 31 -41.7124 32 -41.6183 33 -43.4187 34 -41.2284 35 -41.1820 36 -41.2891 37 -41.7711 38 -41.8049 39 -41.7409 40 -44.7645 41 -44.6917 42 -39.7741 43 -39.7460 44 -39.7031 45 -39.7704 46 -39.7306 47 -39.8149 48 -42.9274 49 -42.9437 50 -42.9206 51 -42.9679 52 -41.7652 53 -41.6811 54 -43.5336 55 -41.3747 56 -41.3084 57 -41.4471 58 -41.8195 59 -41.8460 60 -41.7920 61 -44.8245 62 -44.7538 63 -39.9174 64 -39.8458 65 -39.8641 66 -39.8321 67 -39.7422 68 -39.7985 69 -42.9106 70 -42.9171 71 -43.0428 72 -43.0579 E-fermi : -5.1906 XC(G=0): -1.0391 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0688 2.00000 2 -25.0168 2.00000 3 -24.5234 2.00000 4 -24.4575 2.00000 5 -24.1494 2.00000 6 -24.0647 2.00000 7 -23.6404 2.00000 8 -23.5326 2.00000 9 -20.5225 2.00000 10 -20.5097 2.00000 11 -20.3350 2.00000 12 -20.3240 2.00000 13 -19.5593 2.00000 14 -19.5355 2.00000 15 -17.2939 2.00000 16 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0.8287 0.00000 120 0.8447 0.00000 121 0.9058 0.00000 122 0.9154 0.00000 123 0.9247 0.00000 124 1.0307 0.00000 125 1.0494 0.00000 126 1.0813 0.00000 127 1.0972 0.00000 128 1.1135 0.00000 129 1.1416 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.252 -3.073 0.101 0.203 -0.037 0.015 0.032 -0.006 -3.073 1.329 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.037 0.035 -0.004 0.001 1.599 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.032 -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 5065.73549 3577.85678 5158.16911 590.77320 -452.80715 1366.45664 Hartree 7063.40513 5705.69047 7389.47334 491.71659 -379.93192 1323.69045 E(xc) -723.82554 -724.04162 -723.86774 0.27755 -0.29861 -0.10990 Local -14121.03504-11272.47586-14514.65163 -1074.39902 811.08772 -2691.94575 n-local -65.33091 -63.04385 -64.61802 0.07558 -0.26316 -1.28397 augment 10.96871 10.21063 10.06961 -0.36749 1.46655 -0.05914 Kinetic 2746.06870 2741.98541 2721.46718 -7.80885 20.70811 3.22033 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2507186 -11.0553029 -11.1954090 0.2675677 -0.0384579 -0.0313319 in kB -2.0028496 -1.9680617 -1.9930034 0.0476323 -0.0068463 -0.0055777 external PRESSURE = -1.9879716 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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-.156E-12 -.284E-13 -.156E-12 -.395E+02 0.585E+02 0.319E+02 0.149E-02 -.301E-02 0.633E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07439 10.58434 4.58496 0.015796 -0.007780 -0.016681 7.63437 7.98096 3.85225 0.004487 -0.016708 0.004032 3.72808 9.15960 3.10386 -0.001064 -0.012581 -0.001801 19.73030 12.73269 7.60498 -0.001312 0.020370 0.013187 16.83213 11.57850 7.62324 0.007045 0.002055 -0.014590 18.23248 15.47534 7.60347 -0.006622 -0.015279 -0.001206 7.69196 9.84400 3.95786 0.032417 0.008406 -0.001908 4.67432 10.75328 3.36920 0.000049 0.001498 0.022627 10.43745 10.82915 5.09769 -0.004095 -0.053195 0.019774 13.11320 9.53811 5.11061 -0.009716 0.014910 0.000430 10.86875 8.48543 6.96436 -0.007246 0.020982 -0.004212 18.54540 11.45678 6.88683 0.009117 -0.026613 0.000931 19.66032 14.46577 6.93206 -0.049849 -0.011996 -0.006278 19.45565 8.40409 6.83286 0.002795 -0.005239 0.001028 17.50756 6.37558 5.77704 0.025051 0.018320 -0.019934 17.35532 7.29342 8.70016 -0.011006 -0.006037 0.049231 8.07096 10.50667 2.49087 -0.004344 -0.008013 -0.000478 8.89379 10.24799 5.02131 -0.018253 -0.004011 -0.014528 5.40975 11.26887 1.95538 -0.000764 -0.001123 -0.008366 3.61469 11.97602 3.77458 -0.006701 0.001173 0.005305 18.47870 11.62119 5.24173 0.000348 0.002903 0.007356 19.13818 9.96124 7.25171 -0.003089 0.020608 -0.000210 19.53348 14.25005 5.27484 0.013220 -0.000483 0.001654 21.08609 15.29386 7.16727 0.039413 0.010504 -0.011584 11.48043 9.57052 5.72284 -0.014317 -0.000403 0.010917 9.99401 9.24145 8.24563 0.002232 -0.002368 0.000434 13.77205 11.13230 5.20360 0.010671 0.008842 -0.005428 18.09472 7.36000 7.10473 0.016418 0.005355 -0.028912 18.41070 7.66852 10.00636 -0.003423 0.002294 -0.008544 18.55934 5.12205 5.21717 -0.007432 0.001957 0.004474 5.72703 10.01141 5.46150 -0.008466 -0.001911 0.009748 6.31087 11.60049 4.94712 -0.000602 0.009998 0.000301 7.30531 10.90861 2.02908 -0.000053 0.000661 -0.002726 7.47978 7.52049 4.83936 -0.003688 -0.004004 0.009125 8.58582 7.59932 3.45110 -0.003549 0.004915 0.000627 6.83128 7.63846 3.18243 -0.009195 -0.001411 -0.007411 2.93257 9.28338 2.35295 -0.000152 0.001007 0.000990 3.26204 8.80449 4.03679 0.000577 0.006471 -0.005170 4.40043 8.36323 2.74962 -0.008215 0.002869 0.001657 4.85480 11.73192 1.30816 -0.002604 0.003846 -0.004562 2.76268 11.72910 4.16510 0.007722 -0.003274 -0.001877 10.92848 11.22731 3.75137 0.014167 0.015197 -0.031737 10.40314 12.00392 6.01355 -0.001632 0.024490 0.016672 13.83222 8.49054 5.89847 0.009811 -0.021208 0.009640 13.17567 9.19235 3.65929 0.001155 -0.004839 -0.011120 9.92378 7.50284 6.36095 0.001261 -0.003207 -0.005268 12.05208 7.80067 7.55419 0.006891 -0.004082 0.000130 9.04557 9.57161 8.08214 -0.005261 -0.006103 -0.008247 10.47350 9.84984 8.90571 0.001255 -0.000069 -0.000825 14.45756 11.43201 4.51398 0.005896 -0.003618 -0.012784 13.94806 11.57666 6.10147 -0.000025 0.001433 0.019921 19.60704 12.76365 8.70153 0.001381 0.002358 -0.007116 20.75238 12.35798 7.41861 0.008502 -0.001043 -0.005747 18.84665 12.46897 4.91415 -0.000774 -0.003926 0.001071 16.83647 11.37988 8.70493 -0.005000 -0.001359 0.018410 16.17004 10.84001 7.14606 -0.004485 -0.007040 0.002471 16.39928 12.57741 7.45995 -0.006559 0.005314 0.001179 18.20953 16.48354 7.16228 -0.000044 0.007783 -0.000200 18.29392 15.58530 8.69786 0.001746 0.003088 -0.007785 17.27028 14.99172 7.37551 0.006879 0.006734 0.003646 19.77217 14.99876 4.70570 0.003521 -0.000750 -0.000766 21.09870 15.99382 7.83665 -0.002171 0.018189 0.016914 19.80143 8.30229 5.38118 -0.001746 0.001067 0.009176 20.63129 7.99553 7.65499 -0.003847 0.000185 -0.000976 16.25538 5.73606 6.26919 -0.017863 -0.004865 0.007643 17.26346 7.23274 4.58255 -0.000432 -0.003290 0.008593 16.23848 8.28105 8.79462 0.002418 -0.011537 0.000134 16.83915 5.90411 8.87700 0.007202 0.007217 -0.004376 18.60854 8.64090 10.22966 -0.004531 -0.011404 -0.005914 19.22206 7.08690 10.20270 -0.008665 0.007308 -0.001436 19.29751 5.34310 4.55280 -0.006614 0.000755 -0.001191 18.84537 4.36592 5.83540 -0.004038 -0.000292 -0.007532 ----------------------------------------------------------------------------------- total drift: 0.000208 -0.010850 -0.002773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5135133269 eV energy without entropy= -383.5634864678 energy(sigma->0) = -383.53017104 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 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 1.505 0.017 2.194 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.905 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 1.960 13 0.672 0.960 0.318 1.950 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 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 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 2.945 0.010 4.200 25 0.974 2.193 0.006 3.173 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 2.240 0.014 3.215 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 0.154 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 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.152 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 729.695 User time (sec): 657.249 System time (sec): 72.445 Elapsed time (sec): 731.698 Maximum memory used (kb): 1304468. Average memory used (kb): N/A Minor page faults: 388474 Major page faults: 0 Voluntary context switches: 13169