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 08:11:11 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 1.10 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 1.89 5 0.561 0.579 0.509- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.256 0.492 0.263- 17 1.65 18 1.66 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.66 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 1.49 27 1.73 25 1.75 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.583 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.579 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 0.334- 9 1.65 7 1.66 19 0.180 0.563 0.130- 40 0.97 8 1.67 20 0.121 0.599 0.253- 41 0.98 8 1.66 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.639 0.498 0.484- 14 1.65 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.766 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.75 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.01 49 1.02 11 1.73 27 0.459 0.556 0.348- 51 1.01 50 1.03 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.613 0.383 0.667- 70 1.01 69 1.02 16 1.72 30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 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 0.228 0.382 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 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.98 42 0.365 0.562 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.49 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 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.01 49 0.349 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.03 51 0.465 0.579 0.407- 27 1.01 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.546 0.629 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.580- 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 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 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 0.305- 15 1.49 67 0.541 0.413 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 0.680- 29 1.01 71 0.643 0.267 0.303- 30 1.01 72 0.628 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) 0.202691160 0.529282240 0.305228640 0.254315420 0.398535460 0.257079810 0.124163220 0.458073770 0.206973460 0.657713700 0.637247610 0.507041530 0.560985920 0.578798260 0.508803290 0.607654600 0.774074010 0.506479570 0.256428320 0.491719310 0.263381900 0.155910330 0.537574190 0.224538290 0.348056940 0.541445800 0.339750070 0.437345070 0.476783450 0.340986330 0.362397750 0.424200620 0.464388400 0.618261980 0.573005620 0.459797290 0.655417190 0.723703060 0.461775560 0.648683960 0.420434070 0.456205580 0.583496240 0.319264510 0.385295520 0.578500550 0.364264800 0.580050010 0.268808010 0.524090370 0.165046540 0.296769700 0.511791460 0.333828330 0.180151370 0.563024180 0.129958780 0.120874370 0.598506350 0.252755690 0.616105220 0.581021900 0.349924620 0.638530700 0.498487630 0.484266020 0.652366430 0.712235200 0.351252570 0.702657270 0.766020710 0.477423750 0.382923270 0.478796230 0.381980950 0.332846390 0.461643960 0.549575650 0.459457630 0.556346710 0.347836900 0.603179950 0.368384340 0.473843660 0.613478270 0.383221960 0.667452360 0.618328300 0.256554910 0.347373950 0.190885170 0.500900900 0.363710550 0.210571080 0.580214220 0.329004360 0.243508510 0.545491420 0.134662290 0.249114860 0.375419240 0.322805190 0.286027020 0.379451430 0.230381180 0.227514580 0.381829460 0.212247680 0.097690710 0.464593720 0.156870770 0.108487530 0.440646910 0.269182120 0.146328110 0.417935640 0.183399530 0.161609310 0.586842650 0.087253210 0.092108530 0.585760100 0.278120230 0.364546310 0.561714230 0.250347500 0.346615530 0.600032480 0.400816410 0.460981620 0.423861870 0.392926580 0.439142220 0.459512600 0.244235790 0.331035740 0.375194970 0.423522670 0.401908590 0.389859410 0.503278100 0.301345990 0.477953530 0.538151010 0.348747440 0.492681760 0.593436060 0.482283130 0.571464330 0.300812750 0.465402030 0.578738490 0.406741290 0.653824040 0.638643260 0.580173100 0.691825580 0.618856530 0.494088470 0.628237680 0.623176820 0.327685410 0.560687550 0.569318690 0.581041290 0.538937500 0.541706460 0.477251320 0.546335500 0.628539910 0.497466400 0.606847840 0.824616730 0.477377530 0.609928000 0.779561090 0.579501500 0.575433880 0.750028740 0.491974260 0.659535010 0.750009180 0.313370040 0.703100250 0.800203490 0.522905560 0.660123700 0.415353740 0.359343200 0.687868380 0.399689180 0.511006540 0.541684990 0.287541430 0.417989300 0.575381700 0.361960520 0.305449820 0.540889820 0.412982480 0.586630330 0.561726100 0.294469850 0.591493090 0.620014980 0.432266850 0.681389420 0.640641480 0.354617650 0.680497880 0.642644810 0.267206850 0.302865140 0.627655820 0.217921600 0.388108280 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) 0.20269116 0.52928224 0.30522864 0.25431542 0.39853546 0.25707981 0.12416322 0.45807377 0.20697346 0.65771370 0.63724761 0.50704153 0.56098592 0.57879826 0.50880329 0.60765460 0.77407401 0.50647957 0.25642832 0.49171931 0.26338190 0.15591033 0.53757419 0.22453829 0.34805694 0.54144580 0.33975007 0.43734507 0.47678345 0.34098633 0.36239775 0.42420062 0.46438840 0.61826198 0.57300562 0.45979729 0.65541719 0.72370306 0.46177556 0.64868396 0.42043407 0.45620558 0.58349624 0.31926451 0.38529552 0.57850055 0.36426480 0.58005001 0.26880801 0.52409037 0.16504654 0.29676970 0.51179146 0.33382833 0.18015137 0.56302418 0.12995878 0.12087437 0.59850635 0.25275569 0.61610522 0.58102190 0.34992462 0.63853070 0.49848763 0.48426602 0.65236643 0.71223520 0.35125257 0.70265727 0.76602071 0.47742375 0.38292327 0.47879623 0.38198095 0.33284639 0.46164396 0.54957565 0.45945763 0.55634671 0.34783690 0.60317995 0.36838434 0.47384366 0.61347827 0.38322196 0.66745236 0.61832830 0.25655491 0.34737395 0.19088517 0.50090090 0.36371055 0.21057108 0.58021422 0.32900436 0.24350851 0.54549142 0.13466229 0.24911486 0.37541924 0.32280519 0.28602702 0.37945143 0.23038118 0.22751458 0.38182946 0.21224768 0.09769071 0.46459372 0.15687077 0.10848753 0.44064691 0.26918212 0.14632811 0.41793564 0.18339953 0.16160931 0.58684265 0.08725321 0.09210853 0.58576010 0.27812023 0.36454631 0.56171423 0.25034750 0.34661553 0.60003248 0.40081641 0.46098162 0.42386187 0.39292658 0.43914222 0.45951260 0.24423579 0.33103574 0.37519497 0.42352267 0.40190859 0.38985941 0.50327810 0.30134599 0.47795353 0.53815101 0.34874744 0.49268176 0.59343606 0.48228313 0.57146433 0.30081275 0.46540203 0.57873849 0.40674129 0.65382404 0.63864326 0.58017310 0.69182558 0.61885653 0.49408847 0.62823768 0.62317682 0.32768541 0.56068755 0.56931869 0.58104129 0.53893750 0.54170646 0.47725132 0.54633550 0.62853991 0.49746640 0.60684784 0.82461673 0.47737753 0.60992800 0.77956109 0.57950150 0.57543388 0.75002874 0.49197426 0.65953501 0.75000918 0.31337004 0.70310025 0.80020349 0.52290556 0.66012370 0.41535374 0.35934320 0.68786838 0.39968918 0.51100654 0.54168499 0.28754143 0.41798930 0.57538170 0.36196052 0.30544982 0.54088982 0.41298248 0.58663033 0.56172610 0.29446985 0.59149309 0.62001498 0.43226685 0.68138942 0.64064148 0.35461765 0.68049788 0.64264481 0.26720685 0.30286514 0.62765582 0.21792160 0.38810828 position of ions in cartesian coordinates (Angst): 6.08073480 10.58564480 4.57842960 7.62946260 7.97070920 3.85619715 3.72489660 9.16147540 3.10460190 19.73141100 12.74495220 7.60562295 16.82957760 11.57596520 7.63204935 18.22963800 15.48148020 7.59719355 7.69284960 9.83438620 3.95072850 4.67730990 10.75148380 3.36807435 10.44170820 10.82891600 5.09625105 13.12035210 9.53566900 5.11479495 10.87193250 8.48401240 6.96582600 18.54785940 11.46011240 6.89695935 19.66251570 14.47406120 6.92663340 19.46051880 8.40868140 6.84308370 17.50488720 6.38529020 5.77943280 17.35501650 7.28529600 8.70075015 8.06424030 10.48180740 2.47569810 8.90309100 10.23582920 5.00742495 5.40454110 11.26048360 1.94938170 3.62623110 11.97012700 3.79133535 18.48315660 11.62043800 5.24886930 19.15592100 9.96975260 7.26399030 19.57099290 14.24470400 5.26878855 21.07971810 15.32041420 7.16135625 11.48769810 9.57592460 5.72971425 9.98539170 9.23287920 8.24363475 13.78372890 11.12693420 5.21755350 18.09539850 7.36768680 7.10765490 18.40434810 7.66443920 10.01178540 18.54984900 5.13109820 5.21060925 5.72655510 10.01801800 5.45565825 6.31713240 11.60428440 4.93506540 7.30525530 10.90982840 2.01993435 7.47344580 7.50838480 4.84207785 8.58081060 7.58902860 3.45571770 6.82543740 7.63658920 3.18371520 2.93072130 9.29187440 2.35306155 3.25462590 8.81293820 4.03773180 4.38984330 8.35871280 2.75099295 4.84827930 11.73685300 1.30879815 2.76325590 11.71520200 4.17180345 10.93638930 11.23428460 3.75521250 10.39846590 12.00064960 6.01224615 13.82944860 8.47723740 5.89389870 13.17426660 9.19025200 3.66353685 9.93107220 7.50389940 6.35284005 12.05725770 7.79718820 7.54917150 9.04037970 9.55907060 8.07226515 10.46242320 9.85363520 8.90154090 14.46849390 11.42928660 4.51219125 13.96206090 11.57476980 6.10111935 19.61472120 12.77286520 8.70259650 20.75476740 12.37713060 7.41132705 18.84713040 12.46353640 4.91528115 16.82062650 11.38637380 8.71561935 16.16812500 10.83412920 7.15876980 16.39006500 12.57079820 7.46199600 18.20543520 16.49233460 7.16066295 18.29784000 15.59122180 8.69252250 17.26301640 15.00057480 7.37961390 19.78605030 15.00018360 4.70055060 21.09300750 16.00406980 7.84358340 19.80371100 8.30707480 5.39014800 20.63605140 7.99378360 7.66509810 16.25054970 5.75082860 6.26983950 17.26145100 7.23921040 4.58174730 16.22669460 8.25964960 8.79945495 16.85178300 5.88939700 8.87239635 18.60044940 8.64533700 10.22084130 19.21924440 7.09235300 10.20746820 19.27934430 5.34413700 4.54297710 18.82967460 4.35843200 5.82162420 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2379 Maximum index for augmentation-charges 1420 (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) : 0.1446870E+04 (-0.4418811E+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 = 13787.39404046 -Hartree energ DENC = -19306.89316379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67224946 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02225384 eigenvalues EBANDS = -1103.17520911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.87012305 eV energy without entropy = 1446.84786921 energy(sigma->0) = 1446.86270510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219150E+04 (-0.1142096E+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 = 13787.39404046 -Hartree energ DENC = -19306.89316379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67224946 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01687534 eigenvalues EBANDS = -2322.31947936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.72047429 eV energy without entropy = 227.70359895 energy(sigma->0) = 227.71484918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5905110E+03 (-0.5871025E+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 = 13787.39404046 -Hartree energ DENC = -19306.89316379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67224946 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02730281 eigenvalues EBANDS = -2912.84087277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.79049164 eV energy without entropy = -362.81779446 energy(sigma->0) = -362.79959258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7066949E+02 (-0.7039988E+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 = 13787.39404046 -Hartree energ DENC = -19306.89316379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67224946 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03898725 eigenvalues EBANDS = -2983.52205179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45998623 eV energy without entropy = -433.49897348 energy(sigma->0) = -433.47298198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1586764E+01 (-0.1584411E+01) number of electron 184.0000068 magnetization augmentation part 8.2831673 magnetization Broyden mixing: rms(total) = 0.42587E+01 rms(broyden)= 0.42562E+01 rms(prec ) = 0.44189E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -19306.89316379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67224946 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03926426 eigenvalues EBANDS = -2985.10909281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04675023 eV energy without entropy = -435.08601449 energy(sigma->0) = -435.05983832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596411E+02 (-0.1479630E+02) number of electron 184.0000054 magnetization augmentation part 6.3897550 magnetization Broyden mixing: rms(total) = 0.20782E+01 rms(broyden)= 0.20775E+01 rms(prec ) = 0.21167E+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 = 13787.39404046 -Hartree energ DENC = -19735.62940809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98098289 PAW double counting = 10117.60307225 -9972.10646983 entropy T*S EENTRO = 0.04566505 eigenvalues EBANDS = -2530.61222936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08264104 eV energy without entropy = -389.12830609 energy(sigma->0) = -389.09786272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475441E+01 (-0.1328698E+01) number of electron 184.0000051 magnetization augmentation part 6.0972331 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.2895 1.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -19878.21452222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.19762892 PAW double counting = 15004.41353066 -14859.63631738 entropy T*S EENTRO = 0.03055371 eigenvalues EBANDS = -2392.03381944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60719971 eV energy without entropy = -385.63775341 energy(sigma->0) = -385.61738428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1470245E+01 (-0.2133141E+00) number of electron 184.0000052 magnetization augmentation part 6.1940009 magnetization Broyden mixing: rms(total) = 0.42986E+00 rms(broyden)= 0.42979E+00 rms(prec ) = 0.44927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4770 2.2788 1.0762 1.0762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -19951.34926771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.18959558 PAW double counting = 17218.92711940 -17074.35867731 entropy T*S EENTRO = 0.03747536 eigenvalues EBANDS = -2321.21894634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13695495 eV energy without entropy = -384.17443032 energy(sigma->0) = -384.14944674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5487608E+00 (-0.1466746E+00) number of electron 184.0000052 magnetization augmentation part 6.1657452 magnetization Broyden mixing: rms(total) = 0.12873E+00 rms(broyden)= 0.12858E+00 rms(prec ) = 0.14772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 2.2942 1.0861 0.9434 0.9434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20034.30474396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40123052 PAW double counting = 18900.15360948 -18755.89303700 entropy T*S EENTRO = 0.02386134 eigenvalues EBANDS = -2241.60486054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58819411 eV energy without entropy = -383.61205545 energy(sigma->0) = -383.59614789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6549341E-01 (-0.2853491E-01) number of electron 184.0000052 magnetization augmentation part 6.1571723 magnetization Broyden mixing: rms(total) = 0.10542E+00 rms(broyden)= 0.10522E+00 rms(prec ) = 0.12213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1855 2.3097 1.0957 1.0190 0.7516 0.7516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20051.06096624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83225672 PAW double counting = 18958.49170673 -18814.20011712 entropy T*S EENTRO = 0.03777685 eigenvalues EBANDS = -2225.25910370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52270070 eV energy without entropy = -383.56047755 energy(sigma->0) = -383.53529298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2061848E-01 (-0.2661500E-01) number of electron 184.0000051 magnetization augmentation part 6.1526504 magnetization Broyden mixing: rms(total) = 0.10011E+00 rms(broyden)= 0.99895E-01 rms(prec ) = 0.11788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 2.2506 1.1021 1.1021 1.3057 0.9258 0.3559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20059.29915016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01817108 PAW double counting = 18978.60969566 -18834.29522173 entropy T*S EENTRO = 0.04201887 eigenvalues EBANDS = -2217.21334198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50208221 eV energy without entropy = -383.54410108 energy(sigma->0) = -383.51608850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1623852E-01 (-0.3012521E-01) number of electron 184.0000052 magnetization augmentation part 6.1565459 magnetization Broyden mixing: rms(total) = 0.93429E-01 rms(broyden)= 0.93159E-01 rms(prec ) = 0.10682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 2.0980 1.8341 1.0641 1.0641 0.7287 0.7287 0.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20073.71219400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23565677 PAW double counting = 18961.43813527 -18817.06572435 entropy T*S EENTRO = 0.04182251 eigenvalues EBANDS = -2203.05928594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48584369 eV energy without entropy = -383.52766620 energy(sigma->0) = -383.49978453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2183921E-01 (-0.1535626E-01) number of electron 184.0000052 magnetization augmentation part 6.1524960 magnetization Broyden mixing: rms(total) = 0.66322E-01 rms(broyden)= 0.66052E-01 rms(prec ) = 0.79002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1130 2.1805 2.1805 1.0887 1.0887 0.7452 0.7452 0.4376 0.4376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20083.37874162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41610534 PAW double counting = 18954.02937512 -18809.63476756 entropy T*S EENTRO = 0.04571216 eigenvalues EBANDS = -2193.57743398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46400448 eV energy without entropy = -383.50971664 energy(sigma->0) = -383.47924187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1216339E-01 (-0.4443917E-02) number of electron 184.0000052 magnetization augmentation part 6.1506130 magnetization Broyden mixing: rms(total) = 0.43101E-01 rms(broyden)= 0.43011E-01 rms(prec ) = 0.53485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2064 2.6166 2.6166 1.0932 1.0932 0.9010 0.9010 0.8222 0.4071 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20096.43121386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63596692 PAW double counting = 18947.41876251 -18802.99439855 entropy T*S EENTRO = 0.04394347 eigenvalues EBANDS = -2180.76064764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45184109 eV energy without entropy = -383.49578456 energy(sigma->0) = -383.46648892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2773738E-02 (-0.1943193E-02) number of electron 184.0000051 magnetization augmentation part 6.1474925 magnetization Broyden mixing: rms(total) = 0.30010E-01 rms(broyden)= 0.29835E-01 rms(prec ) = 0.36790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 2.8072 2.6518 1.1279 1.1279 1.0222 0.8689 0.8689 0.4898 0.4898 0.3926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20113.90868386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89259793 PAW double counting = 18927.10664229 -18782.64868845 entropy T*S EENTRO = 0.04420302 eigenvalues EBANDS = -2163.57088432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44906735 eV energy without entropy = -383.49327037 energy(sigma->0) = -383.46380169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3825026E-02 (-0.7434131E-03) number of electron 184.0000051 magnetization augmentation part 6.1471978 magnetization Broyden mixing: rms(total) = 0.19882E-01 rms(broyden)= 0.19848E-01 rms(prec ) = 0.25650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1959 3.2886 2.5344 0.9145 0.9145 1.1173 1.1173 1.0355 0.7058 0.7058 0.4108 0.4108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20119.54704408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95379664 PAW double counting = 18917.57588512 -18773.11244674 entropy T*S EENTRO = 0.04532622 eigenvalues EBANDS = -2158.00415559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45289238 eV energy without entropy = -383.49821860 energy(sigma->0) = -383.46800112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6914192E-02 (-0.3103788E-03) number of electron 184.0000051 magnetization augmentation part 6.1461038 magnetization Broyden mixing: rms(total) = 0.15305E-01 rms(broyden)= 0.15280E-01 rms(prec ) = 0.19698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2284 3.6167 2.4918 1.2814 1.1836 1.1836 0.9961 0.9961 0.7992 0.7992 0.4979 0.4979 0.3971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20126.78463771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01711921 PAW double counting = 18901.88121625 -18757.41008719 entropy T*S EENTRO = 0.04724939 eigenvalues EBANDS = -2150.84641258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45980657 eV energy without entropy = -383.50705596 energy(sigma->0) = -383.47555637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8770964E-02 (-0.2763510E-03) number of electron 184.0000051 magnetization augmentation part 6.1456998 magnetization Broyden mixing: rms(total) = 0.11200E-01 rms(broyden)= 0.11170E-01 rms(prec ) = 0.14649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 3.6641 2.4979 1.2516 1.2240 1.2240 1.0042 1.0042 0.7295 0.7295 0.5703 0.5703 0.4041 0.4362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20132.82736323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05838217 PAW double counting = 18894.32964381 -18749.85758346 entropy T*S EENTRO = 0.05012506 eigenvalues EBANDS = -2144.85752793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46857754 eV energy without entropy = -383.51870259 energy(sigma->0) = -383.48528589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5324053E-02 (-0.2187297E-03) number of electron 184.0000052 magnetization augmentation part 6.1458099 magnetization Broyden mixing: rms(total) = 0.98704E-02 rms(broyden)= 0.98620E-02 rms(prec ) = 0.12720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 3.7126 2.5300 1.5148 1.1493 1.1493 1.1510 1.1510 0.8460 0.8460 0.8225 0.8225 0.5469 0.3983 0.4707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20135.19497430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06271848 PAW double counting = 18892.66190758 -18748.18967189 entropy T*S EENTRO = 0.05114571 eigenvalues EBANDS = -2142.50077322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47390159 eV energy without entropy = -383.52504730 energy(sigma->0) = -383.49095016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.6831067E-02 (-0.3449696E-03) number of electron 184.0000052 magnetization augmentation part 6.1452260 magnetization Broyden mixing: rms(total) = 0.17015E-01 rms(broyden)= 0.16977E-01 rms(prec ) = 0.18768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 4.2163 2.5008 1.9919 1.3528 0.9940 0.9940 0.9369 0.9369 0.8644 0.8644 0.7535 0.7535 0.5337 0.4708 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20137.71993133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06746771 PAW double counting = 18893.81541671 -18749.34375450 entropy T*S EENTRO = 0.04958589 eigenvalues EBANDS = -2139.98526320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48073266 eV energy without entropy = -383.53031855 energy(sigma->0) = -383.49726129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573762E-02 (-0.1109903E-03) number of electron 184.0000052 magnetization augmentation part 6.1458477 magnetization Broyden mixing: rms(total) = 0.89121E-02 rms(broyden)= 0.88836E-02 rms(prec ) = 0.10043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 4.5709 2.5631 2.1332 0.9595 0.9595 1.2091 1.0605 1.0605 0.8196 0.8196 0.7799 0.7799 0.5978 0.5978 0.3995 0.4604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20139.70261834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07893776 PAW double counting = 18891.00950630 -18746.53569635 entropy T*S EENTRO = 0.05035993 eigenvalues EBANDS = -2138.01854176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48230642 eV energy without entropy = -383.53266635 energy(sigma->0) = -383.49909306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1949072E-02 (-0.7035577E-04) number of electron 184.0000052 magnetization augmentation part 6.1459040 magnetization Broyden mixing: rms(total) = 0.97661E-02 rms(broyden)= 0.97547E-02 rms(prec ) = 0.11274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 5.4381 2.6376 2.5361 1.3124 1.3124 1.2422 0.6924 0.6924 1.0272 1.0272 0.8404 0.8404 0.8149 0.8149 0.5327 0.4711 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20140.82456652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08526641 PAW double counting = 18889.38198491 -18744.90775420 entropy T*S EENTRO = 0.05087543 eigenvalues EBANDS = -2136.90580757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48425549 eV energy without entropy = -383.53513092 energy(sigma->0) = -383.50121397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6210848E-02 (-0.1596270E-03) number of electron 184.0000052 magnetization augmentation part 6.1453569 magnetization Broyden mixing: rms(total) = 0.90442E-02 rms(broyden)= 0.90063E-02 rms(prec ) = 0.10009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 6.2566 2.9194 2.3890 1.3923 1.3923 1.1964 1.1964 1.0476 1.0476 1.0177 0.8279 0.8279 0.6641 0.6641 0.7839 0.5390 0.4700 0.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20142.56864578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08620174 PAW double counting = 18895.36514749 -18750.89114111 entropy T*S EENTRO = 0.04968007 eigenvalues EBANDS = -2135.16745480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49046634 eV energy without entropy = -383.54014641 energy(sigma->0) = -383.50702636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4118295E-02 (-0.4146580E-04) number of electron 184.0000052 magnetization augmentation part 6.1452734 magnetization Broyden mixing: rms(total) = 0.33276E-02 rms(broyden)= 0.33096E-02 rms(prec ) = 0.37655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 6.6425 3.1665 2.2742 1.9433 1.2228 1.2228 1.0897 1.0897 1.0162 1.0162 0.6663 0.6663 0.8144 0.8144 0.7544 0.7544 0.5346 0.4707 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20143.62821260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08569584 PAW double counting = 18897.01362694 -18752.53878573 entropy T*S EENTRO = 0.05024349 eigenvalues EBANDS = -2134.11289863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49458463 eV energy without entropy = -383.54482812 energy(sigma->0) = -383.51133246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1903853E-02 (-0.1543672E-04) number of electron 184.0000052 magnetization augmentation part 6.1452828 magnetization Broyden mixing: rms(total) = 0.32046E-02 rms(broyden)= 0.31990E-02 rms(prec ) = 0.34678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 6.7959 3.0628 2.2389 1.6348 1.4392 1.4392 1.1639 0.6800 0.6800 0.9729 0.9729 0.9026 0.9026 0.8577 0.8577 0.7711 0.7711 0.5368 0.4704 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20143.92205476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08211942 PAW double counting = 18897.56929408 -18753.09399970 entropy T*S EENTRO = 0.05021386 eigenvalues EBANDS = -2133.81780744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49648849 eV energy without entropy = -383.54670235 energy(sigma->0) = -383.51322644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6768143E-03 (-0.3638631E-05) number of electron 184.0000052 magnetization augmentation part 6.1454527 magnetization Broyden mixing: rms(total) = 0.25052E-02 rms(broyden)= 0.25030E-02 rms(prec ) = 0.28732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 7.1207 3.2435 2.1800 1.9264 1.9264 1.3087 1.1687 1.1687 1.0374 1.0374 0.6704 0.6704 0.8450 0.8450 0.8469 0.8469 0.7993 0.7993 0.5363 0.3988 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.01325171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08118781 PAW double counting = 18896.14873406 -18751.67280990 entropy T*S EENTRO = 0.05028342 eigenvalues EBANDS = -2133.72705503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49716530 eV energy without entropy = -383.54744872 energy(sigma->0) = -383.51392644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1915656E-02 (-0.9476667E-05) number of electron 184.0000052 magnetization augmentation part 6.1454297 magnetization Broyden mixing: rms(total) = 0.30558E-02 rms(broyden)= 0.30550E-02 rms(prec ) = 0.34251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 7.6931 3.9767 2.4072 2.4072 1.4974 1.3162 1.3162 1.2337 1.0702 1.0702 0.6711 0.6711 1.0613 0.8286 0.8286 0.7997 0.7997 0.7515 0.7515 0.5365 0.4704 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.19393712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07788078 PAW double counting = 18896.35626946 -18751.88027439 entropy T*S EENTRO = 0.05036716 eigenvalues EBANDS = -2133.54513291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49908096 eV energy without entropy = -383.54944812 energy(sigma->0) = -383.51587001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8386677E-03 (-0.4561918E-05) number of electron 184.0000052 magnetization augmentation part 6.1454148 magnetization Broyden mixing: rms(total) = 0.20579E-02 rms(broyden)= 0.20571E-02 rms(prec ) = 0.22652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5249 8.0643 4.4715 2.5254 2.5254 1.6358 1.6358 1.3241 0.6726 0.6726 1.0417 1.0417 1.0755 1.0755 0.8470 0.8470 0.8915 0.8915 0.8102 0.8093 0.8093 0.5366 0.4704 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.29359103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07599365 PAW double counting = 18897.35767548 -18752.88172253 entropy T*S EENTRO = 0.05025299 eigenvalues EBANDS = -2133.44427424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49991962 eV energy without entropy = -383.55017262 energy(sigma->0) = -383.51667062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3894931E-03 (-0.3430791E-05) number of electron 184.0000052 magnetization augmentation part 6.1453330 magnetization Broyden mixing: rms(total) = 0.11986E-02 rms(broyden)= 0.11860E-02 rms(prec ) = 0.13086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 8.1691 4.8387 2.5421 2.5421 1.7166 1.7166 1.5088 1.2415 1.1926 1.1926 0.6726 0.6726 0.9651 0.9651 0.8359 0.8359 0.8329 0.8329 0.9326 0.7739 0.7739 0.5365 0.4705 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.32015013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07494185 PAW double counting = 18898.10356171 -18753.62788930 entropy T*S EENTRO = 0.05001775 eigenvalues EBANDS = -2133.41653706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50030912 eV energy without entropy = -383.55032687 energy(sigma->0) = -383.51698170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2199513E-03 (-0.1151012E-05) number of electron 184.0000052 magnetization augmentation part 6.1452642 magnetization Broyden mixing: rms(total) = 0.92974E-03 rms(broyden)= 0.92826E-03 rms(prec ) = 0.10236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 8.3636 4.9996 2.5990 2.5990 1.8717 1.6621 1.6621 1.5713 0.6727 0.6727 1.1353 1.1353 0.9512 0.9512 0.8354 0.8354 0.8589 0.8589 0.8652 0.8652 0.3988 0.4704 0.5366 0.7361 0.7361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.35037027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07524387 PAW double counting = 18898.26491499 -18753.78943306 entropy T*S EENTRO = 0.05004880 eigenvalues EBANDS = -2133.38667945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50052907 eV energy without entropy = -383.55057787 energy(sigma->0) = -383.51721200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8905191E-04 (-0.4682993E-06) number of electron 184.0000052 magnetization augmentation part 6.1452421 magnetization Broyden mixing: rms(total) = 0.11263E-02 rms(broyden)= 0.11252E-02 rms(prec ) = 0.12372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 8.4214 5.2981 2.6433 2.6433 2.2621 1.5865 1.5865 1.4722 0.6727 0.6727 1.1406 1.1406 0.9856 0.9856 0.8212 0.8212 0.9760 0.9760 0.8054 0.8054 0.3988 0.4705 0.5365 0.7871 0.7871 0.8151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.36230900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07515093 PAW double counting = 18898.00171791 -18753.52619463 entropy T*S EENTRO = 0.05006908 eigenvalues EBANDS = -2133.37479846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50061812 eV energy without entropy = -383.55068720 energy(sigma->0) = -383.51730781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5523614E-04 (-0.2656389E-06) number of electron 184.0000052 magnetization augmentation part 6.1452661 magnetization Broyden mixing: rms(total) = 0.63555E-03 rms(broyden)= 0.63465E-03 rms(prec ) = 0.68947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5753 8.4963 5.8150 2.9052 2.6368 2.1889 1.6036 1.6036 1.5061 0.6727 0.6727 1.1625 1.1625 1.0051 1.0051 1.1185 1.1185 0.8358 0.8358 0.8423 0.8423 0.8723 0.7962 0.7962 0.3988 0.4705 0.5365 0.6318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.36824174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07493763 PAW double counting = 18897.75765694 -18753.28209368 entropy T*S EENTRO = 0.05008031 eigenvalues EBANDS = -2133.36875886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50067336 eV energy without entropy = -383.55075367 energy(sigma->0) = -383.51736679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3416257E-04 (-0.2552758E-06) number of electron 184.0000052 magnetization augmentation part 6.1452846 magnetization Broyden mixing: rms(total) = 0.34408E-03 rms(broyden)= 0.34287E-03 rms(prec ) = 0.36983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 8.5177 5.8065 2.9398 2.5599 2.0403 2.0403 1.6270 1.6270 1.1589 1.1589 0.6727 0.6727 1.0121 1.0121 1.0972 1.0972 0.8281 0.8281 0.8593 0.8593 0.8157 0.7853 0.7853 0.3988 0.4705 0.5365 0.6918 0.6918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.37418412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07486410 PAW double counting = 18897.54063798 -18753.06502660 entropy T*S EENTRO = 0.05009875 eigenvalues EBANDS = -2133.36284368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50070752 eV energy without entropy = -383.55080627 energy(sigma->0) = -383.51740710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1635518E-04 (-0.8194348E-07) number of electron 184.0000052 magnetization augmentation part 6.1452939 magnetization Broyden mixing: rms(total) = 0.19560E-03 rms(broyden)= 0.19533E-03 rms(prec ) = 0.21838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5889 8.5913 6.1280 3.2592 2.5973 2.2050 2.2050 1.6708 1.6708 1.3233 0.6727 0.6727 1.1517 1.1517 0.9874 0.9874 0.9778 0.9778 0.8419 0.8419 0.8281 0.8281 0.3988 0.4705 0.9070 0.9070 0.5365 0.7803 0.7803 0.7290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.37848640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07488192 PAW double counting = 18897.46651247 -18752.99087892 entropy T*S EENTRO = 0.05010317 eigenvalues EBANDS = -2133.35860217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50072387 eV energy without entropy = -383.55082705 energy(sigma->0) = -383.51742493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2592549E-04 (-0.1036433E-06) number of electron 184.0000052 magnetization augmentation part 6.1452964 magnetization Broyden mixing: rms(total) = 0.14123E-03 rms(broyden)= 0.14063E-03 rms(prec ) = 0.15015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5797 8.5750 6.2273 3.4907 2.5076 2.3285 1.6348 1.6348 1.4078 1.4078 1.3678 1.3678 1.2548 1.2548 0.6727 0.6727 1.0089 1.0089 0.8319 0.8319 0.8293 0.8293 0.8401 0.8401 0.3988 0.4705 0.5365 0.8607 0.7814 0.7589 0.7589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.38941778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07498368 PAW double counting = 18897.30531977 -18752.82967238 entropy T*S EENTRO = 0.05011466 eigenvalues EBANDS = -2133.34782380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50074980 eV energy without entropy = -383.55086446 energy(sigma->0) = -383.51745469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8230649E-05 (-0.4208309E-07) number of electron 184.0000052 magnetization augmentation part 6.1452964 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.39404046 -Hartree energ DENC = -20144.39239330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07501481 PAW double counting = 18897.27080051 -18752.79514370 entropy T*S EENTRO = 0.05013032 eigenvalues EBANDS = -2133.34491272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50075803 eV energy without entropy = -383.55088835 energy(sigma->0) = -383.51746814 -------------------------------------------------------------------------------------------------------- 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 -57.5855 2 -57.4232 3 -57.9708 4 -57.6527 5 -57.5871 6 -58.0286 7 -93.0737 8 -93.5141 9 -93.0560 10 -92.7926 11 -92.7833 12 -93.2036 13 -93.5744 14 -93.1453 15 -92.8324 16 -92.7975 17 -79.3791 18 -79.7069 19 -80.4465 20 -80.2616 21 -79.5008 22 -79.8077 23 -80.4905 24 -80.2840 25 -71.9743 26 -72.2397 27 -72.2649 28 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11.03365 10.15242 10.06333 -0.31428 1.46860 -0.03387 Kinetic 2746.50331 2740.48410 2721.13121 -7.35587 20.81898 3.87703 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.8748969 -11.3652148 -11.3002351 0.0135638 0.2406879 0.1655058 in kB -2.1139656 -2.0232322 -2.0116645 0.0024146 0.0428472 0.0294633 external PRESSURE = -2.0496208 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting 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0.318E+02 -.218E-02 0.633E-02 -.936E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08073 10.58564 4.57843 0.025318 -0.017645 -0.014657 7.62946 7.97071 3.85620 0.003037 0.016219 -0.008177 3.72490 9.16148 3.10460 -0.012492 -0.007616 -0.000807 19.73141 12.74495 7.60562 0.000994 -0.014453 0.018284 16.82958 11.57597 7.63205 0.006468 -0.000823 -0.016126 18.22964 15.48148 7.59719 -0.016527 -0.002753 -0.006159 7.69285 9.83439 3.95073 0.048762 0.003661 0.049606 4.67731 10.75148 3.36807 0.047273 -0.093081 0.024010 10.44171 10.82892 5.09625 -0.019993 -0.116970 0.037380 13.12035 9.53567 5.11479 -0.075491 0.033218 0.032733 10.87193 8.48401 6.96583 -0.012781 0.042856 -0.063804 18.54786 11.46011 6.89696 0.035603 -0.019284 -0.056024 19.66252 14.47406 6.92663 -0.025624 0.055549 -0.009710 19.46052 8.40868 6.84308 0.017708 0.009611 -0.013871 17.50489 6.38529 5.77943 0.036987 0.040154 -0.072845 17.35502 7.28530 8.70075 -0.016714 -0.036064 0.087554 8.06424 10.48181 2.47570 -0.083979 0.061061 -0.075151 8.90309 10.23583 5.00742 -0.027256 0.024220 -0.025539 5.40454 11.26048 1.94938 -0.061675 0.112697 -0.134338 3.62623 11.97013 3.79134 -0.420524 -0.007048 0.160086 18.48316 11.62044 5.24887 -0.088689 -0.138121 0.121684 19.15592 9.96975 7.26399 -0.042302 0.011110 -0.005594 19.57099 14.24470 5.26879 -0.067615 -0.024952 0.053273 21.07972 15.32041 7.16136 0.010244 -0.122404 -0.091365 11.48770 9.57592 5.72971 -0.028272 -0.020906 0.009166 9.98539 9.23288 8.24363 0.259433 0.073493 0.156048 13.78373 11.12693 5.21755 0.256187 -0.068512 -0.780325 18.09540 7.36769 7.10765 0.021158 0.003632 -0.040736 18.40435 7.66444 10.01179 -0.077502 0.273390 -0.006275 18.54985 5.13110 5.21061 -0.107398 -0.274506 0.347132 5.72656 10.01802 5.45566 0.012826 0.000501 0.024109 6.31713 11.60428 4.93507 0.000069 -0.009610 -0.000065 7.30526 10.90983 2.01993 0.096743 -0.089456 0.081831 7.47345 7.50838 4.84208 -0.011496 0.011542 0.008244 8.58081 7.58903 3.45572 -0.002804 -0.009711 -0.012669 6.82544 7.63659 3.18372 -0.008423 -0.030920 -0.009510 2.93072 9.29187 2.35306 0.000838 -0.003683 0.003026 3.25463 8.81294 4.03773 -0.001272 -0.004142 -0.003298 4.38984 8.35871 2.75099 -0.005876 0.008673 0.005077 4.84828 11.73685 1.30880 0.075159 -0.065592 0.081982 2.76326 11.71520 4.17180 0.337582 0.101191 -0.153211 10.93639 11.23428 3.75521 0.032114 0.016224 -0.059726 10.39847 12.00065 6.01225 -0.014666 0.054493 0.039937 13.82945 8.47724 5.89390 0.035002 -0.027621 0.028908 13.17427 9.19025 3.66354 0.014486 0.018889 -0.021276 9.93107 7.50390 6.35284 -0.002236 -0.013632 -0.003586 12.05726 7.79719 7.54917 -0.004078 0.002823 0.022472 9.04038 9.55907 8.07227 -0.139163 0.037748 -0.031277 10.46242 9.85364 8.90154 -0.097206 -0.119619 -0.124504 14.46849 11.42929 4.51219 -0.291323 -0.131072 0.305085 13.96206 11.57477 6.10112 0.072896 0.187645 0.435457 19.61472 12.77287 8.70260 0.006004 0.020561 0.002415 20.75477 12.37713 7.41133 -0.002039 -0.031608 0.003441 18.84713 12.46354 4.91528 0.067542 0.119644 -0.033637 16.82063 11.38637 8.71562 0.039926 -0.008937 0.010782 16.16813 10.83413 7.15877 0.017893 -0.015629 -0.014382 16.39006 12.57080 7.46200 0.010462 0.022138 -0.015470 18.20544 16.49233 7.16066 -0.003836 -0.013390 -0.003553 18.29784 15.59122 8.69252 0.012951 -0.007448 -0.038592 17.26302 15.00057 7.37961 0.032517 0.008613 -0.010666 19.78605 15.00018 4.70055 0.018024 0.031580 -0.023971 21.09301 16.00407 7.84358 -0.003290 0.109126 0.120037 19.80371 8.30707 5.39015 0.004031 0.007443 0.021906 20.63605 7.99378 7.66510 -0.031436 0.006572 -0.012004 16.25055 5.75083 6.26984 -0.025431 -0.013903 0.022739 17.26145 7.23921 4.58175 0.000012 0.011610 0.027187 16.22669 8.25965 8.79945 0.006913 -0.008641 -0.003132 16.85178 5.88940 8.87240 0.014748 0.023290 -0.005128 18.60045 8.64534 10.22084 -0.031473 -0.196676 -0.029661 19.21924 7.09235 10.20747 0.087284 -0.061553 0.018236 19.27934 5.34414 4.54298 0.172295 0.057216 -0.163286 18.82967 4.35843 5.82162 -0.076607 0.209587 -0.165716 ----------------------------------------------------------------------------------- total drift: 0.022121 -0.032372 -0.002307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5007580306 eV energy without entropy= -383.5508883466 energy(sigma->0) = -383.51746814 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.503 0.017 2.193 6 0.671 1.502 0.017 2.190 7 0.667 0.958 0.332 1.958 8 0.673 0.961 0.320 1.955 9 0.678 0.962 0.266 1.905 10 0.679 0.984 0.239 1.901 11 0.679 0.980 0.234 1.894 12 0.665 0.956 0.332 1.953 13 0.672 0.958 0.318 1.948 14 0.673 0.964 0.273 1.910 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.243 2.948 0.010 4.202 18 1.236 2.970 0.005 4.210 19 1.242 2.952 0.010 4.204 20 1.245 2.941 0.010 4.196 21 1.243 2.950 0.010 4.204 22 1.234 2.975 0.005 4.214 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.011 4.201 25 0.974 2.192 0.006 3.172 26 0.964 2.232 0.014 3.210 27 0.963 2.236 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.962 2.238 0.014 3.214 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 0.147 0.006 0.000 0.153 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 0.153 0.006 0.000 0.159 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.153 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 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.158 0.004 0.000 0.162 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.156 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 0.161 62 0.156 0.006 0.000 0.162 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 0.160 0.004 0.000 0.164 70 0.162 0.004 0.000 0.166 71 0.162 0.004 0.000 0.167 72 0.159 0.004 0.000 0.164 -------------------------------------------------- tot 33.10 55.75 3.03 91.88 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 698.632 User time (sec): 622.989 System time (sec): 75.643 Elapsed time (sec): 699.837 Maximum memory used (kb): 1305200. Average memory used (kb): N/A Minor page faults: 389597 Major page faults: 0 Voluntary context switches: 12932