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 13:09:13 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 0.203 0.529 0.305- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.254 0.398 0.257- 34 1.10 35 1.10 36 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 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.491 0.263- 18 1.65 17 1.65 2 1.87 1 1.88 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 1.72 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.649 0.421 0.456- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.583 0.320 0.385- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.524 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.333- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.598 0.253- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.639 0.499 0.485- 14 1.65 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.67 24 0.703 0.766 0.477- 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 0.549- 49 1.02 48 1.02 11 1.72 27 0.460 0.556 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76 29 0.613 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.618 0.257 0.347- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.11 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.227 0.381 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.183- 3 1.10 40 0.161 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.365 0.562 0.250- 9 1.49 43 0.346 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 0.423- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.02 49 0.348 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.02 51 0.466 0.579 0.407- 27 1.02 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.11 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.541 0.477- 5 1.10 57 0.546 0.628 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.579- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.801 0.523- 24 0.97 63 0.660 0.416 0.360- 14 1.49 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.412 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.642 0.267 0.302- 30 1.02 72 0.627 0.218 0.388- 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) 0.202866870 0.529158930 0.304973930 0.254230430 0.398303580 0.257038740 0.124053630 0.458088520 0.207020940 0.657746050 0.637519490 0.507168350 0.561029010 0.578782950 0.508968590 0.607614940 0.774268320 0.506092040 0.256485080 0.491457150 0.263221210 0.155973920 0.537526230 0.224545040 0.348100820 0.541332550 0.339745810 0.437326730 0.476719990 0.341079550 0.362433210 0.424164320 0.464287060 0.618316640 0.573095340 0.460118830 0.655406010 0.724045820 0.461650820 0.648715080 0.420596610 0.456406860 0.583473560 0.319520950 0.385226920 0.578455030 0.364001600 0.580030410 0.268794150 0.523516880 0.164595480 0.296788950 0.511757560 0.333362010 0.180021150 0.563273360 0.129752780 0.120746210 0.598496970 0.253178900 0.615906090 0.580949950 0.350413470 0.638527900 0.498606080 0.484703160 0.652378060 0.712300690 0.351270360 0.702601280 0.766411130 0.477499170 0.382959970 0.478779640 0.382128500 0.332923310 0.461536230 0.549463570 0.459860800 0.556124230 0.347336120 0.603225260 0.368557210 0.473954780 0.613406940 0.383442180 0.667453020 0.618112870 0.256549610 0.347453080 0.191053100 0.501084580 0.363786110 0.210700870 0.580164600 0.328560300 0.243537970 0.545031280 0.134739920 0.248943870 0.375369530 0.322825490 0.285882120 0.379056740 0.230367470 0.227433110 0.381472000 0.212275700 0.097618990 0.464765560 0.156852390 0.108330640 0.440757880 0.269245420 0.146149780 0.417862680 0.183493760 0.161490900 0.586937660 0.087231960 0.092293750 0.585577010 0.278075260 0.364801050 0.561808430 0.250286270 0.346406780 0.600076110 0.400978290 0.461049210 0.423628510 0.393045080 0.439182380 0.459639600 0.244161890 0.331142880 0.375181070 0.423290010 0.401862070 0.389910770 0.503332560 0.301234910 0.477566250 0.537834300 0.348482190 0.492622540 0.593126910 0.482381080 0.571238500 0.300998010 0.465644550 0.578658720 0.407276150 0.654003420 0.639103140 0.580307180 0.691823400 0.618949830 0.494008420 0.628387680 0.623038770 0.328000850 0.560812140 0.569410060 0.581295730 0.539133620 0.541457070 0.477441260 0.546347630 0.628485920 0.497297670 0.606732940 0.824847550 0.477110310 0.610095270 0.779641590 0.579046880 0.575425260 0.750189180 0.491783960 0.659822590 0.749953660 0.313246120 0.702976260 0.800540800 0.523452040 0.660255240 0.415596820 0.359739520 0.687761540 0.399742350 0.511251260 0.541598720 0.287971930 0.418210650 0.575387850 0.362418810 0.305546160 0.540692220 0.412387650 0.586786710 0.562032650 0.294117480 0.591496340 0.619881560 0.432167350 0.681316260 0.640596090 0.354760610 0.680683100 0.642487160 0.267258650 0.302307530 0.627322490 0.217969870 0.387557600 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) 0.20286687 0.52915893 0.30497393 0.25423043 0.39830358 0.25703874 0.12405363 0.45808852 0.20702094 0.65774605 0.63751949 0.50716835 0.56102901 0.57878295 0.50896859 0.60761494 0.77426832 0.50609204 0.25648508 0.49145715 0.26322121 0.15597392 0.53752623 0.22454504 0.34810082 0.54133255 0.33974581 0.43732673 0.47671999 0.34107955 0.36243321 0.42416432 0.46428706 0.61831664 0.57309534 0.46011883 0.65540601 0.72404582 0.46165082 0.64871508 0.42059661 0.45640686 0.58347356 0.31952095 0.38522692 0.57845503 0.36400160 0.58003041 0.26879415 0.52351688 0.16459548 0.29678895 0.51175756 0.33336201 0.18002115 0.56327336 0.12975278 0.12074621 0.59849697 0.25317890 0.61590609 0.58094995 0.35041347 0.63852790 0.49860608 0.48470316 0.65237806 0.71230069 0.35127036 0.70260128 0.76641113 0.47749917 0.38295997 0.47877964 0.38212850 0.33292331 0.46153623 0.54946357 0.45986080 0.55612423 0.34733612 0.60322526 0.36855721 0.47395478 0.61340694 0.38344218 0.66745302 0.61811287 0.25654961 0.34745308 0.19105310 0.50108458 0.36378611 0.21070087 0.58016460 0.32856030 0.24353797 0.54503128 0.13473992 0.24894387 0.37536953 0.32282549 0.28588212 0.37905674 0.23036747 0.22743311 0.38147200 0.21227570 0.09761899 0.46476556 0.15685239 0.10833064 0.44075788 0.26924542 0.14614978 0.41786268 0.18349376 0.16149090 0.58693766 0.08723196 0.09229375 0.58557701 0.27807526 0.36480105 0.56180843 0.25028627 0.34640678 0.60007611 0.40097829 0.46104921 0.42362851 0.39304508 0.43918238 0.45963960 0.24416189 0.33114288 0.37518107 0.42329001 0.40186207 0.38991077 0.50333256 0.30123491 0.47756625 0.53783430 0.34848219 0.49262254 0.59312691 0.48238108 0.57123850 0.30099801 0.46564455 0.57865872 0.40727615 0.65400342 0.63910314 0.58030718 0.69182340 0.61894983 0.49400842 0.62838768 0.62303877 0.32800085 0.56081214 0.56941006 0.58129573 0.53913362 0.54145707 0.47744126 0.54634763 0.62848592 0.49729767 0.60673294 0.82484755 0.47711031 0.61009527 0.77964159 0.57904688 0.57542526 0.75018918 0.49178396 0.65982259 0.74995366 0.31324612 0.70297626 0.80054080 0.52345204 0.66025524 0.41559682 0.35973952 0.68776154 0.39974235 0.51125126 0.54159872 0.28797193 0.41821065 0.57538785 0.36241881 0.30554616 0.54069222 0.41238765 0.58678671 0.56203265 0.29411748 0.59149634 0.61988156 0.43216735 0.68131626 0.64059609 0.35476061 0.68068310 0.64248716 0.26725865 0.30230753 0.62732249 0.21796987 0.38755760 position of ions in cartesian coordinates (Angst): 6.08600610 10.58317860 4.57460895 7.62691290 7.96607160 3.85558110 3.72160890 9.16177040 3.10531410 19.73238150 12.75038980 7.60752525 16.83087030 11.57565900 7.63452885 18.22844820 15.48536640 7.59138060 7.69455240 9.82914300 3.94831815 4.67921760 10.75052460 3.36817560 10.44302460 10.82665100 5.09618715 13.11980190 9.53439980 5.11619325 10.87299630 8.48328640 6.96430590 18.54949920 11.46190680 6.90178245 19.66218030 14.48091640 6.92476230 19.46145240 8.41193220 6.84610290 17.50420680 6.39041900 5.77840380 17.35365090 7.28003200 8.70045615 8.06382450 10.47033760 2.46893220 8.90366850 10.23515120 5.00043015 5.40063450 11.26546720 1.94629170 3.62238630 11.96993940 3.79768350 18.47718270 11.61899900 5.25620205 19.15583700 9.97212160 7.27054740 19.57134180 14.24601380 5.26905540 21.07803840 15.32822260 7.16248755 11.48879910 9.57559280 5.73192750 9.98769930 9.23072460 8.24195355 13.79582400 11.12248460 5.21004180 18.09675780 7.37114420 7.10932170 18.40220820 7.66884360 10.01179530 18.54338610 5.13099220 5.21179620 5.73159300 10.02169160 5.45679165 6.32102610 11.60329200 4.92840450 7.30613910 10.90062560 2.02109880 7.46831610 7.50739060 4.84238235 8.57646360 7.58113480 3.45551205 6.82299330 7.62944000 3.18413550 2.92856970 9.29531120 2.35278585 3.24991920 8.81515760 4.03868130 4.38449340 8.35725360 2.75240640 4.84472700 11.73875320 1.30847940 2.76881250 11.71154020 4.17112890 10.94403150 11.23616860 3.75429405 10.39220340 12.00152220 6.01467435 13.83147630 8.47257020 5.89567620 13.17547140 9.19279200 3.66242835 9.93428640 7.50362140 6.34935015 12.05586210 7.79821540 7.54998840 9.03704730 9.55132500 8.06751450 10.45446570 9.85245080 8.89690365 14.47143240 11.42477000 4.51497015 13.96933650 11.57317440 6.10914225 19.62010260 12.78206280 8.70460770 20.75470200 12.37899660 7.41012630 18.85163040 12.46077540 4.92001275 16.82436420 11.38820120 8.71943595 16.17400860 10.82914140 7.16161890 16.39042890 12.56971840 7.45946505 18.20198820 16.49695100 7.15665465 18.30285810 15.59283180 8.68570320 17.26275780 15.00378360 7.37675940 19.79467770 14.99907320 4.69869180 21.08928780 16.01081600 7.85178060 19.80765720 8.31193640 5.39609280 20.63284620 7.99484700 7.66876890 16.24796160 5.75943860 6.27315975 17.26163550 7.24837620 4.58319240 16.22076660 8.24775300 8.80180065 16.86097950 5.88234960 8.87244510 18.59644680 8.64334700 10.21974390 19.21788270 7.09521220 10.21024650 19.27461480 5.34517300 4.53461295 18.81967470 4.35939740 5.81336400 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2383 Maximum index for augmentation-charges 1423 (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) : 0.1447202E+04 (-0.4418984E+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 = 13785.11882293 -Hartree energ DENC = -19304.16885130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68666886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02088151 eigenvalues EBANDS = -1103.30532127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.20215291 eV energy without entropy = 1447.18127140 energy(sigma->0) = 1447.19519241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223197E+04 (-0.1146163E+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 = 13785.11882293 -Hartree energ DENC = -19304.16885130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68666886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02981903 eigenvalues EBANDS = -2326.51164736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.00476434 eV energy without entropy = 223.97494531 energy(sigma->0) = 223.99482466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871386E+03 (-0.5837863E+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 = 13785.11882293 -Hartree energ DENC = -19304.16885130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68666886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03034748 eigenvalues EBANDS = -2913.65081880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.13387864 eV energy without entropy = -363.16422612 energy(sigma->0) = -363.14399447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7036914E+02 (-0.7009789E+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 = 13785.11882293 -Hartree energ DENC = -19304.16885130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68666886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03908758 eigenvalues EBANDS = -2984.02869407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50301381 eV energy without entropy = -433.54210139 energy(sigma->0) = -433.51604300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573667E+01 (-0.1571173E+01) number of electron 184.0000034 magnetization augmentation part 8.2870308 magnetization Broyden mixing: rms(total) = 0.42597E+01 rms(broyden)= 0.42572E+01 rms(prec ) = 0.44199E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -19304.16885130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68666886 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03920342 eigenvalues EBANDS = -2985.60247689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07668080 eV energy without entropy = -435.11588421 energy(sigma->0) = -435.08974860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597934E+02 (-0.1482331E+02) number of electron 184.0000024 magnetization augmentation part 6.3921479 magnetization Broyden mixing: rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01 rms(prec ) = 0.21178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -19732.92723605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.00750820 PAW double counting = 10117.11989539 -9971.62677334 entropy T*S EENTRO = 0.04852493 eigenvalues EBANDS = -2531.07978675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09733910 eV energy without entropy = -389.14586403 energy(sigma->0) = -389.11351407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468358E+01 (-0.1345251E+01) number of electron 184.0000021 magnetization augmentation part 6.0996177 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -19875.49787716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.21938952 PAW double counting = 15001.88025486 -14857.10513168 entropy T*S EENTRO = 0.02821619 eigenvalues EBANDS = -2392.51436158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62898132 eV energy without entropy = -385.65719750 energy(sigma->0) = -385.63838671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1473541E+01 (-0.2196401E+00) number of electron 184.0000022 magnetization augmentation part 6.1955455 magnetization Broyden mixing: rms(total) = 0.43307E+00 rms(broyden)= 0.43300E+00 rms(prec ) = 0.45255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.2737 1.0748 1.0748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -19948.59079155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.20934447 PAW double counting = 17213.51931422 -17068.95383087 entropy T*S EENTRO = 0.03648272 eigenvalues EBANDS = -2321.73648762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15544010 eV energy without entropy = -384.19192282 energy(sigma->0) = -384.16760101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5434721E+00 (-0.1665109E+00) number of electron 184.0000022 magnetization augmentation part 6.1687105 magnetization Broyden mixing: rms(total) = 0.13127E+00 rms(broyden)= 0.13112E+00 rms(prec ) = 0.14947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 2.2928 1.0821 0.9358 0.9358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20031.29325736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41401226 PAW double counting = 18897.56137680 -18753.30314065 entropy T*S EENTRO = 0.01863861 eigenvalues EBANDS = -2242.37012619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61196800 eV energy without entropy = -383.63060661 energy(sigma->0) = -383.61818087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7964733E-01 (-0.1649997E-01) number of electron 184.0000022 magnetization augmentation part 6.1594180 magnetization Broyden mixing: rms(total) = 0.92975E-01 rms(broyden)= 0.92917E-01 rms(prec ) = 0.10950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 2.2876 1.1709 0.9849 0.9575 0.9575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20047.97867739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85343171 PAW double counting = 18961.16841338 -18816.88120943 entropy T*S EENTRO = 0.03709052 eigenvalues EBANDS = -2226.09189798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53232068 eV energy without entropy = -383.56941120 energy(sigma->0) = -383.54468418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3252054E-01 (-0.8600232E-02) number of electron 184.0000022 magnetization augmentation part 6.1575337 magnetization Broyden mixing: rms(total) = 0.72438E-01 rms(broyden)= 0.72278E-01 rms(prec ) = 0.87683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2339 2.1754 1.6273 1.0496 1.0496 0.7506 0.7506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20061.50029706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11699255 PAW double counting = 18972.80049596 -18828.46758007 entropy T*S EENTRO = 0.04540274 eigenvalues EBANDS = -2212.85534278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49980013 eV energy without entropy = -383.54520287 energy(sigma->0) = -383.51493438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1657107E-01 (-0.4968178E-02) number of electron 184.0000023 magnetization augmentation part 6.1534855 magnetization Broyden mixing: rms(total) = 0.67025E-01 rms(broyden)= 0.66794E-01 rms(prec ) = 0.80809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 2.1877 1.7007 0.9899 0.9899 0.9844 0.9844 0.4250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20075.16917744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35813749 PAW double counting = 18956.27375031 -18811.89771050 entropy T*S EENTRO = 0.04778377 eigenvalues EBANDS = -2199.45654122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48322907 eV energy without entropy = -383.53101284 energy(sigma->0) = -383.49915699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5020884E-02 (-0.1399768E-01) number of electron 184.0000022 magnetization augmentation part 6.1497503 magnetization Broyden mixing: rms(total) = 0.87757E-01 rms(broyden)= 0.87524E-01 rms(prec ) = 0.10154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1635 2.2739 2.2739 1.1341 1.1341 0.9050 0.6649 0.6649 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20084.79772913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53562279 PAW double counting = 18959.01334359 -18814.61851675 entropy T*S EENTRO = 0.05097937 eigenvalues EBANDS = -2190.02243658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47820818 eV energy without entropy = -383.52918755 energy(sigma->0) = -383.49520130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1494531E-01 (-0.1111731E-01) number of electron 184.0000022 magnetization augmentation part 6.1531112 magnetization Broyden mixing: rms(total) = 0.55513E-01 rms(broyden)= 0.55128E-01 rms(prec ) = 0.65091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2077 2.6733 2.6733 1.0867 1.0867 0.9263 0.8821 0.8821 0.3978 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20097.01863404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71376688 PAW double counting = 18940.27315634 -18795.84217548 entropy T*S EENTRO = 0.05225109 eigenvalues EBANDS = -2178.00215619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46326287 eV energy without entropy = -383.51551396 energy(sigma->0) = -383.48067990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4635479E-02 (-0.1362497E-02) number of electron 184.0000022 magnetization augmentation part 6.1507163 magnetization Broyden mixing: rms(total) = 0.20278E-01 rms(broyden)= 0.20135E-01 rms(prec ) = 0.27761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2054 3.1557 2.5302 1.0607 1.0763 1.0763 0.9153 0.9153 0.6803 0.3740 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20111.41638602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92556190 PAW double counting = 18920.33711246 -18775.87987929 entropy T*S EENTRO = 0.05019236 eigenvalues EBANDS = -2163.83575734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45862739 eV energy without entropy = -383.50881975 energy(sigma->0) = -383.47535818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5974489E-02 (-0.6467905E-03) number of electron 184.0000022 magnetization augmentation part 6.1485534 magnetization Broyden mixing: rms(total) = 0.18985E-01 rms(broyden)= 0.18977E-01 rms(prec ) = 0.24054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1724 3.1816 2.5431 1.1341 1.1341 0.9762 0.9762 0.8850 0.7087 0.7087 0.3818 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20119.44386466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01792796 PAW double counting = 18908.09951750 -18763.63677770 entropy T*S EENTRO = 0.04934809 eigenvalues EBANDS = -2155.91128160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46460188 eV energy without entropy = -383.51394997 energy(sigma->0) = -383.48105124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6328811E-02 (-0.2472438E-03) number of electron 184.0000022 magnetization augmentation part 6.1488167 magnetization Broyden mixing: rms(total) = 0.13015E-01 rms(broyden)= 0.12984E-01 rms(prec ) = 0.18145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 3.8231 2.4609 1.8365 1.0555 1.0555 1.0369 0.8740 0.8740 0.6367 0.6367 0.3736 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20122.82189132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03229259 PAW double counting = 18903.18449571 -18758.71995305 entropy T*S EENTRO = 0.05022140 eigenvalues EBANDS = -2152.55662454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47093069 eV energy without entropy = -383.52115209 energy(sigma->0) = -383.48767116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1127469E-01 (-0.5556557E-03) number of electron 184.0000022 magnetization augmentation part 6.1479531 magnetization Broyden mixing: rms(total) = 0.13600E-01 rms(broyden)= 0.13549E-01 rms(prec ) = 0.16443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2397 3.9618 2.4663 1.9742 1.1215 1.1215 1.0230 1.0230 0.8234 0.8234 0.5697 0.5697 0.3705 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20131.78139841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10025924 PAW double counting = 18893.61107042 -18749.14299132 entropy T*S EENTRO = 0.04901507 eigenvalues EBANDS = -2143.67868891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48220538 eV energy without entropy = -383.53122045 energy(sigma->0) = -383.49854374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5285186E-02 (-0.1029420E-03) number of electron 184.0000022 magnetization augmentation part 6.1483487 magnetization Broyden mixing: rms(total) = 0.69382E-02 rms(broyden)= 0.69234E-02 rms(prec ) = 0.91271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 4.8939 2.5525 2.0599 1.5603 1.1766 1.1766 0.8844 0.8844 0.8758 0.6912 0.6912 0.5847 0.3735 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20134.03672838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10754950 PAW double counting = 18893.50127843 -18749.03270043 entropy T*S EENTRO = 0.04952381 eigenvalues EBANDS = -2141.43694203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48749057 eV energy without entropy = -383.53701438 energy(sigma->0) = -383.50399850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1006029E-01 (-0.8914759E-04) number of electron 184.0000022 magnetization augmentation part 6.1481509 magnetization Broyden mixing: rms(total) = 0.36578E-02 rms(broyden)= 0.36508E-02 rms(prec ) = 0.48932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 6.0170 2.8401 2.3019 1.8788 1.1374 1.1374 0.8941 0.8941 0.8936 0.8420 0.8420 0.5696 0.5696 0.3730 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20138.51823483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11702464 PAW double counting = 18891.20865136 -18746.73737408 entropy T*S EENTRO = 0.04961191 eigenvalues EBANDS = -2136.97775840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49755086 eV energy without entropy = -383.54716278 energy(sigma->0) = -383.51408817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6182327E-02 (-0.6153998E-04) number of electron 184.0000022 magnetization augmentation part 6.1476975 magnetization Broyden mixing: rms(total) = 0.40494E-02 rms(broyden)= 0.40395E-02 rms(prec ) = 0.46639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 6.1672 2.9155 2.3591 1.7931 1.1483 1.1483 0.8863 0.8863 0.9301 0.9301 0.7059 0.7059 0.6013 0.6013 0.3728 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20140.34882146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11880113 PAW double counting = 18893.38654746 -18748.91549438 entropy T*S EENTRO = 0.04972390 eigenvalues EBANDS = -2135.15501837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50373319 eV energy without entropy = -383.55345709 energy(sigma->0) = -383.52030782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2253593E-02 (-0.9890830E-05) number of electron 184.0000022 magnetization augmentation part 6.1477171 magnetization Broyden mixing: rms(total) = 0.28123E-02 rms(broyden)= 0.28117E-02 rms(prec ) = 0.33540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 6.6731 3.0822 2.4043 1.7412 1.2237 1.2237 1.0379 1.0379 0.9848 0.9848 0.8756 0.8756 0.7315 0.5994 0.5994 0.3729 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20140.65384614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11667991 PAW double counting = 18894.76854170 -18750.29756214 entropy T*S EENTRO = 0.04966672 eigenvalues EBANDS = -2134.84999538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50598678 eV energy without entropy = -383.55565351 energy(sigma->0) = -383.52254236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3521881E-02 (-0.1796593E-04) number of electron 184.0000022 magnetization augmentation part 6.1478401 magnetization Broyden mixing: rms(total) = 0.13752E-02 rms(broyden)= 0.13687E-02 rms(prec ) = 0.17763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 7.4082 3.4604 2.3799 2.0954 2.0954 1.1084 1.1084 0.9165 0.9165 1.0246 0.8572 0.8572 0.8049 0.8049 0.5882 0.5882 0.3729 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.21373884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11286496 PAW double counting = 18897.19391023 -18752.72263076 entropy T*S EENTRO = 0.04963679 eigenvalues EBANDS = -2134.29007958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50950867 eV energy without entropy = -383.55914545 energy(sigma->0) = -383.52605426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2469991E-02 (-0.1255799E-04) number of electron 184.0000022 magnetization augmentation part 6.1477658 magnetization Broyden mixing: rms(total) = 0.19445E-02 rms(broyden)= 0.19414E-02 rms(prec ) = 0.21571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 7.5536 3.5778 2.3432 2.3432 1.8490 1.0224 1.0224 1.1973 1.0880 1.0880 0.8717 0.8717 0.9415 0.7586 0.7586 0.5960 0.5960 0.3729 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.53373449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10967698 PAW double counting = 18898.05336474 -18753.58201655 entropy T*S EENTRO = 0.04959857 eigenvalues EBANDS = -2133.96939644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51197866 eV energy without entropy = -383.56157723 energy(sigma->0) = -383.52851151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7345069E-03 (-0.2897830E-05) number of electron 184.0000022 magnetization augmentation part 6.1477746 magnetization Broyden mixing: rms(total) = 0.14060E-02 rms(broyden)= 0.14049E-02 rms(prec ) = 0.16073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5814 7.8941 4.3350 2.5044 2.5044 1.6063 1.1321 1.1321 1.2437 1.2437 0.9836 0.9836 0.8576 0.8576 0.8326 0.8326 0.8515 0.2687 0.3729 0.5957 0.5957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.58211725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10748355 PAW double counting = 18897.40525172 -18752.93359408 entropy T*S EENTRO = 0.04966925 eigenvalues EBANDS = -2133.91993488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51271316 eV energy without entropy = -383.56238241 energy(sigma->0) = -383.52926958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6911387E-03 (-0.3826892E-05) number of electron 184.0000022 magnetization augmentation part 6.1476939 magnetization Broyden mixing: rms(total) = 0.58258E-03 rms(broyden)= 0.57764E-03 rms(prec ) = 0.67509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5960 8.0577 4.7655 2.5358 2.5358 1.6760 1.6760 1.1035 1.1035 1.1390 1.0578 1.0578 0.8714 0.8714 0.8733 0.8733 0.7451 0.7451 0.2687 0.3729 0.5936 0.5936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.62530611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10603769 PAW double counting = 18897.55489809 -18753.08338514 entropy T*S EENTRO = 0.04966821 eigenvalues EBANDS = -2133.87584557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51340430 eV energy without entropy = -383.56307251 energy(sigma->0) = -383.52996037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2332658E-03 (-0.5007972E-06) number of electron 184.0000022 magnetization augmentation part 6.1476830 magnetization Broyden mixing: rms(total) = 0.33125E-03 rms(broyden)= 0.33031E-03 rms(prec ) = 0.41311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6475 8.3940 5.1098 2.7207 2.7207 1.8564 1.8564 1.1672 1.1672 1.1694 1.1694 1.0639 0.9086 0.9086 0.8647 0.8647 0.9065 0.7829 0.7829 0.2687 0.3729 0.5948 0.5948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.64536636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10562011 PAW double counting = 18897.62982068 -18753.15830741 entropy T*S EENTRO = 0.04966904 eigenvalues EBANDS = -2133.85560215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51363757 eV energy without entropy = -383.56330661 energy(sigma->0) = -383.53019392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2315472E-03 (-0.9627435E-06) number of electron 184.0000022 magnetization augmentation part 6.1477110 magnetization Broyden mixing: rms(total) = 0.49547E-03 rms(broyden)= 0.49436E-03 rms(prec ) = 0.55707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6393 8.4956 5.3622 2.8953 2.5438 1.9425 1.9425 1.1778 1.1778 1.2043 1.1348 1.1348 0.9159 0.9159 0.8683 0.8683 0.8903 0.8687 0.7668 0.7668 0.2687 0.3729 0.5948 0.5948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.66592796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10524370 PAW double counting = 18897.21737282 -18752.74578026 entropy T*S EENTRO = 0.04964373 eigenvalues EBANDS = -2133.83494967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51386912 eV energy without entropy = -383.56351284 energy(sigma->0) = -383.53041702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6385474E-04 (-0.2430009E-06) number of electron 184.0000022 magnetization augmentation part 6.1477044 magnetization Broyden mixing: rms(total) = 0.20903E-03 rms(broyden)= 0.20839E-03 rms(prec ) = 0.24047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6681 8.5207 5.7172 3.0933 2.4143 2.4143 1.7381 1.7381 1.2295 1.2295 1.1323 1.0896 1.0896 0.9372 0.9372 0.8709 0.8709 0.2687 0.3729 0.8144 0.8144 0.5949 0.5949 0.7753 0.7753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.67516649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10546106 PAW double counting = 18897.33730989 -18752.86581293 entropy T*S EENTRO = 0.04965337 eigenvalues EBANDS = -2133.82590640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51393297 eV energy without entropy = -383.56358634 energy(sigma->0) = -383.53048409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6435950E-04 (-0.2379209E-06) number of electron 184.0000022 magnetization augmentation part 6.1476887 magnetization Broyden mixing: rms(total) = 0.11280E-03 rms(broyden)= 0.11242E-03 rms(prec ) = 0.13143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6691 8.6140 5.9935 3.4204 2.5897 2.0719 2.0719 1.4055 1.4055 1.1959 1.1959 1.1164 1.1164 0.2687 0.9038 0.9038 0.8908 0.8908 0.3729 0.8579 0.8579 0.8734 0.7602 0.7602 0.5949 0.5949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.68513415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10558645 PAW double counting = 18897.27923309 -18752.80781455 entropy T*S EENTRO = 0.04964667 eigenvalues EBANDS = -2133.81604337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51399733 eV energy without entropy = -383.56364400 energy(sigma->0) = -383.53054622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2075792E-04 (-0.1029199E-06) number of electron 184.0000022 magnetization augmentation part 6.1476843 magnetization Broyden mixing: rms(total) = 0.11005E-03 rms(broyden)= 0.10992E-03 rms(prec ) = 0.12262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6678 8.6598 6.2121 3.6649 2.4835 2.4835 1.5316 1.5316 1.2242 1.2242 1.1594 1.1594 1.1537 1.1537 1.1463 0.9203 0.9203 0.8806 0.8806 0.2687 0.3729 0.7925 0.7925 0.8372 0.5949 0.5949 0.7198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.69008309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10551243 PAW double counting = 18897.23895917 -18752.76752366 entropy T*S EENTRO = 0.04964752 eigenvalues EBANDS = -2133.81105898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51401809 eV energy without entropy = -383.56366561 energy(sigma->0) = -383.53056726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1048623E-04 (-0.4948591E-07) number of electron 184.0000022 magnetization augmentation part 6.1476907 magnetization Broyden mixing: rms(total) = 0.67628E-04 rms(broyden)= 0.67505E-04 rms(prec ) = 0.79572E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6970 8.7007 6.4354 3.8248 2.5496 2.5496 1.9785 1.9785 1.2808 1.2808 1.1812 1.1812 1.1981 1.0884 1.0884 0.9308 0.9308 0.8737 0.8737 0.2687 0.3729 0.8645 0.8179 0.8179 0.7816 0.7816 0.5949 0.5949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.69362259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10551904 PAW double counting = 18897.23886102 -18752.76740956 entropy T*S EENTRO = 0.04965087 eigenvalues EBANDS = -2133.80755588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51402857 eV energy without entropy = -383.56367945 energy(sigma->0) = -383.53057886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1294071E-04 (-0.4430828E-07) number of electron 184.0000022 magnetization augmentation part 6.1476953 magnetization Broyden mixing: rms(total) = 0.68738E-04 rms(broyden)= 0.68703E-04 rms(prec ) = 0.74671E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7139 8.8256 6.7549 4.3603 2.7421 2.4169 1.8764 1.8764 1.5885 1.2022 1.2022 1.1855 1.1855 0.2687 1.1045 1.1045 0.3729 0.9195 0.9195 0.8832 0.8832 0.9873 0.9873 0.5949 0.5949 0.7978 0.7978 0.7780 0.7780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.69821164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10552008 PAW double counting = 18897.24173119 -18752.77027732 entropy T*S EENTRO = 0.04964808 eigenvalues EBANDS = -2133.80298043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51404151 eV energy without entropy = -383.56368960 energy(sigma->0) = -383.53059088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5816661E-05 (-0.2056048E-07) number of electron 184.0000022 magnetization augmentation part 6.1476953 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.11882293 -Hartree energ DENC = -20141.70134025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10552359 PAW double counting = 18897.20660505 -18752.73513829 entropy T*S EENTRO = 0.04964948 eigenvalues EBANDS = -2133.79987545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51404733 eV energy without entropy = -383.56369681 energy(sigma->0) = -383.53059716 -------------------------------------------------------------------------------------------------------- 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 -57.5975 2 -57.4257 3 -57.9746 4 -57.6513 5 -57.5763 6 -58.0284 7 -93.0752 8 -93.5298 9 -93.0757 10 -92.8005 11 -92.7778 12 -93.1885 13 -93.5738 14 -93.1373 15 -92.8413 16 -92.8006 17 -79.3804 18 -79.7226 19 -80.4389 20 -80.2402 21 -79.5054 22 -79.8025 23 -80.5006 24 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0.8286 0.00000 120 0.8394 0.00000 121 0.9039 0.00000 122 0.9150 0.00000 123 0.9243 0.00000 124 1.0299 0.00000 125 1.0459 0.00000 126 1.0815 0.00000 127 1.0937 0.00000 128 1.1133 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 10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.538 18.001 0.002 0.004 -0.002 -0.006 -0.013 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 8.443 -0.002 -0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.436 -0.004 -0.006 8.447 -0.003 0.005 -18.665 0.005 -0.009 -0.010 -0.013 -0.003 8.443 -0.002 0.005 -18.656 0.003 0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643 total augmentation occupancy for first ion, spin component: 1 7.257 -3.076 0.104 0.200 -0.041 0.015 0.031 -0.007 -3.076 1.331 -0.079 -0.158 0.039 -0.009 -0.017 0.004 0.104 -0.079 1.590 0.000 -0.006 0.137 -0.003 0.005 0.200 -0.158 0.000 1.586 0.000 -0.003 0.131 -0.002 -0.041 0.039 -0.006 0.000 1.602 0.005 -0.002 0.124 0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -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 5050.64426 3574.52979 5159.93194 600.77316 -447.01677 1356.48272 Hartree 7052.16560 5701.10768 7388.43033 500.40748 -375.80786 1316.78855 E(xc) -723.79060 -723.97063 -723.80073 0.28035 -0.29848 -0.12018 Local -14095.50814-11263.76789-14515.20902 -1093.42175 801.09562 -2675.66363 n-local -65.40758 -63.20738 -64.67427 0.08926 -0.21091 -1.41320 augment 11.01100 10.19801 10.07378 -0.33259 1.46589 -0.02363 Kinetic 2746.74546 2740.83221 2721.08883 -7.71917 20.57490 4.00597 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3772532 -11.5154690 -11.3964109 0.0767273 -0.1975992 0.0566071 in kB -2.0253752 -2.0499804 -2.0287857 0.0136590 -0.0351766 0.0100772 external PRESSURE = -2.0347138 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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-.270E-12 0.583E-12 -.213E-12 -.412E+02 0.601E+02 0.321E+02 0.255E-03 0.884E-03 0.222E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08601 10.58318 4.57461 -0.029038 0.009057 0.019382 7.62691 7.96607 3.85558 -0.010666 0.009651 -0.001823 3.72161 9.16177 3.10531 0.000855 0.016077 -0.000913 19.73238 12.75039 7.60753 0.013377 -0.005306 -0.015668 16.83087 11.57566 7.63453 0.012195 0.000311 0.016868 18.22845 15.48537 7.59138 -0.001826 0.025042 -0.004569 7.69455 9.82914 3.94832 0.036750 -0.002531 -0.029122 4.67922 10.75052 3.36818 -0.052586 0.014595 -0.003331 10.44302 10.82665 5.09619 -0.024684 -0.031874 0.013564 13.11980 9.53440 5.11619 0.023299 0.008078 -0.025706 10.87300 8.48329 6.96431 -0.009522 0.028592 -0.025681 18.54950 11.46191 6.90178 0.002505 -0.004548 0.010622 19.66218 14.48092 6.92476 -0.014325 -0.028190 0.018097 19.46145 8.41193 6.84610 -0.018063 0.033390 0.028940 17.50421 6.39042 5.77840 0.015357 0.046196 -0.015465 17.35365 7.28003 8.70046 0.043271 0.030221 0.114899 8.06382 10.47034 2.46893 0.014225 -0.007478 0.024777 8.90367 10.23515 5.00043 0.039676 0.022526 0.017435 5.40063 11.26547 1.94629 0.027470 -0.007064 0.048095 3.62239 11.96994 3.79768 0.130795 0.006742 -0.069680 18.47718 11.61900 5.25620 0.000226 0.033778 -0.012532 19.15584 9.97212 7.27055 -0.015756 -0.008698 -0.007557 19.57134 14.24601 5.26906 -0.036735 0.026263 -0.018781 21.07804 15.32822 7.16249 0.021208 0.031606 0.047865 11.48880 9.57559 5.73193 -0.012748 0.026060 -0.027620 9.98770 9.23072 8.24195 -0.069381 -0.006009 -0.024814 13.79582 11.12248 5.21004 -0.057887 0.000733 0.191398 18.09676 7.37114 7.10932 -0.005816 -0.034363 -0.080402 18.40221 7.66884 10.01180 -0.074272 -0.076403 -0.068807 18.54339 5.13099 5.21180 0.054563 0.046802 -0.083748 5.73159 10.02169 5.45679 0.017596 0.000905 -0.005641 6.32103 11.60329 4.92840 0.012467 -0.008815 -0.006819 7.30614 10.90063 2.02110 -0.017054 -0.010565 -0.015866 7.46832 7.50739 4.84238 -0.003227 -0.001625 0.018835 8.57646 7.58113 3.45551 0.017228 -0.015793 -0.008588 6.82299 7.62944 3.18414 -0.012586 -0.013770 -0.009629 2.92857 9.29531 2.35279 0.005486 -0.006776 0.011116 3.24992 8.81516 4.03868 0.001555 0.000271 -0.009648 4.38449 8.35725 2.75241 -0.003822 0.002765 0.002431 4.84473 11.73875 1.30848 -0.027136 0.017848 -0.024264 2.76881 11.71154 4.17113 -0.107722 -0.024828 0.043196 10.94403 11.23617 3.75429 0.007520 -0.005385 0.003632 10.39220 12.00152 6.01467 -0.005749 -0.004640 -0.001936 13.83148 8.47257 5.89568 -0.002409 0.018933 0.000842 13.17547 9.19279 3.66243 0.001577 0.003625 0.005475 9.93429 7.50362 6.34935 -0.015156 -0.020394 -0.005171 12.05586 7.79822 7.54999 0.026108 -0.017211 0.024661 9.03705 9.55133 8.06751 0.016922 -0.019073 0.002045 10.45447 9.85245 8.89690 0.034985 0.026061 0.035544 14.47143 11.42477 4.51497 0.067944 0.021423 -0.057989 13.96934 11.57317 6.10914 -0.015226 -0.066151 -0.122648 19.62010 12.78206 8.70461 0.000725 0.009352 0.008812 20.75470 12.37900 7.41013 -0.015324 -0.008580 0.012131 18.85163 12.46078 4.92001 -0.002705 -0.024330 0.014045 16.82436 11.38820 8.71944 0.021914 0.002973 -0.018099 16.17401 10.82914 7.16162 0.016418 -0.004162 -0.004765 16.39043 12.56972 7.45947 0.006541 0.002463 -0.002686 18.20199 16.49695 7.15665 -0.000473 -0.016346 -0.003744 18.30286 15.59283 8.68570 -0.004672 0.004120 -0.007362 17.26276 15.00378 7.37676 0.006427 -0.007032 -0.013725 19.79468 14.99907 4.69869 0.000417 -0.017146 0.004501 21.08929 16.01082 7.85178 -0.006973 -0.039641 -0.031502 19.80766 8.31194 5.39609 0.006520 0.007284 -0.015996 20.63285 7.99485 7.66877 0.003966 0.000153 0.007249 16.24796 5.75944 6.27316 -0.010471 -0.002519 0.007330 17.26164 7.24838 4.58319 0.006957 -0.001931 0.026757 16.22077 8.24775 8.80180 -0.007705 -0.006712 -0.009984 16.86098 5.88235 8.87245 0.008204 -0.002541 -0.000082 18.59645 8.64335 10.21974 0.013057 0.077892 0.024247 19.21788 7.09521 10.21025 0.017277 -0.012831 0.003517 19.27461 5.34517 4.53461 -0.067619 -0.023999 0.065713 18.81967 4.35940 5.81336 0.005750 -0.016532 0.018342 ----------------------------------------------------------------------------------- total drift: 0.026698 -0.027708 -0.022190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5140473315 eV energy without entropy= -383.5636968106 energy(sigma->0) = -383.53059716 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.506 0.017 2.195 3 0.672 1.503 0.017 2.192 4 0.671 1.491 0.013 2.176 5 0.672 1.503 0.017 2.192 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.957 0.317 1.947 9 0.677 0.960 0.265 1.902 10 0.678 0.983 0.238 1.899 11 0.680 0.982 0.235 1.897 12 0.665 0.958 0.333 1.956 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.274 1.912 15 0.678 0.980 0.235 1.894 16 0.680 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.949 0.010 4.202 22 1.234 2.975 0.005 4.214 23 1.242 2.952 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.963 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.962 2.240 0.014 3.216 30 0.964 2.233 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 0.156 0.006 0.000 0.162 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 0.166 50 0.161 0.004 0.000 0.165 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 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 0.163 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 0.166 70 0.161 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.76 3.03 91.88 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 717.391 User time (sec): 638.895 System time (sec): 78.496 Elapsed time (sec): 717.007 Maximum memory used (kb): 1303948. Average memory used (kb): N/A Minor page faults: 315772 Major page faults: 0 Voluntary context switches: 11205