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 12:00:43 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 0.637 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 0.492 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 1.50 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 0.319 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 1.73 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 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.253- 41 0.96 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 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 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.549- 49 1.02 48 1.02 11 1.72 27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73 28 0.603 0.369 0.474- 14 1.74 16 1.76 15 1.76 29 0.613 0.383 0.667- 69 1.01 70 1.02 16 1.73 30 0.618 0.256 0.348- 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 0.382 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 0.96 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 1.50 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 0.349 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.01 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 0.542 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 0.579- 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 0.800 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 0.413 0.587- 16 1.49 68 0.562 0.294 0.592- 16 1.49 69 0.620 0.432 0.681- 29 1.01 70 0.641 0.355 0.681- 29 1.02 71 0.643 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) 0.202837360 0.529152330 0.305094790 0.254265370 0.398378350 0.256994330 0.124075220 0.458069280 0.206994040 0.657740940 0.637405090 0.507144890 0.561046520 0.578808670 0.508854610 0.607638230 0.774200630 0.506216320 0.256467160 0.491534820 0.263293880 0.155975290 0.537554480 0.224601620 0.348068910 0.541380630 0.339748350 0.437296270 0.476748730 0.341018770 0.362394230 0.424123230 0.464366200 0.618289340 0.573060090 0.459970870 0.655391100 0.723927910 0.461703650 0.648675260 0.420513010 0.456244330 0.583497260 0.319393570 0.385241710 0.578441020 0.364099150 0.579896320 0.268843790 0.523813350 0.164818250 0.296709000 0.511859090 0.333604360 0.180055570 0.563337170 0.129852010 0.120655790 0.598543600 0.252927560 0.615898060 0.580982720 0.350272880 0.638421980 0.498493180 0.484540090 0.652133130 0.712345330 0.351339200 0.702643830 0.766103280 0.477565780 0.382901780 0.478689330 0.382063750 0.332972960 0.461637210 0.549471730 0.459768500 0.556238660 0.347182450 0.603222270 0.368503370 0.473999830 0.613486630 0.383479150 0.667407070 0.618165000 0.256471020 0.347522310 0.191039740 0.500987780 0.363845440 0.210655360 0.580159880 0.328729930 0.243524550 0.545057880 0.134804100 0.249000160 0.375490240 0.322797380 0.285926830 0.379183710 0.230319910 0.227474270 0.381535520 0.212261420 0.097616620 0.464667730 0.156832260 0.108386960 0.440673630 0.269237110 0.146239680 0.417903840 0.183466410 0.161544570 0.586878660 0.087232790 0.092285520 0.585739980 0.277980570 0.364742610 0.561746080 0.250200750 0.346450420 0.600117420 0.401001830 0.461060670 0.423758700 0.393112690 0.439190790 0.459628510 0.244031770 0.331104060 0.375197010 0.423418190 0.401819810 0.389957980 0.503366060 0.301265640 0.477705760 0.537975480 0.348578340 0.492576400 0.593187110 0.482315270 0.571264360 0.300949570 0.465533950 0.578688640 0.407331590 0.653945090 0.638978720 0.580279630 0.691807690 0.618755880 0.494125840 0.628375540 0.623102540 0.327951650 0.560906660 0.569348070 0.581150260 0.539138450 0.541532120 0.477262920 0.546402740 0.628550670 0.497292840 0.606771910 0.824756480 0.477122840 0.610052330 0.779589920 0.579196540 0.575467260 0.750077310 0.491724720 0.659716690 0.749945630 0.313312080 0.703019290 0.800424760 0.523339690 0.660231930 0.415547220 0.359603330 0.687731120 0.399768610 0.511113380 0.541638360 0.287805040 0.418177750 0.575399090 0.362341240 0.305534890 0.540779990 0.412630770 0.586721480 0.561938980 0.294284910 0.591575830 0.619936920 0.432113540 0.681442470 0.640608280 0.354707570 0.680611610 0.642630250 0.267250570 0.302440860 0.627445720 0.218025420 0.387793340 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) 0.20283736 0.52915233 0.30509479 0.25426537 0.39837835 0.25699433 0.12407522 0.45806928 0.20699404 0.65774094 0.63740509 0.50714489 0.56104652 0.57880867 0.50885461 0.60763823 0.77420063 0.50621632 0.25646716 0.49153482 0.26329388 0.15597529 0.53755448 0.22460162 0.34806891 0.54138063 0.33974835 0.43729627 0.47674873 0.34101877 0.36239423 0.42412323 0.46436620 0.61828934 0.57306009 0.45997087 0.65539110 0.72392791 0.46170365 0.64867526 0.42051301 0.45624433 0.58349726 0.31939357 0.38524171 0.57844102 0.36409915 0.57989632 0.26884379 0.52381335 0.16481825 0.29670900 0.51185909 0.33360436 0.18005557 0.56333717 0.12985201 0.12065579 0.59854360 0.25292756 0.61589806 0.58098272 0.35027288 0.63842198 0.49849318 0.48454009 0.65213313 0.71234533 0.35133920 0.70264383 0.76610328 0.47756578 0.38290178 0.47868933 0.38206375 0.33297296 0.46163721 0.54947173 0.45976850 0.55623866 0.34718245 0.60322227 0.36850337 0.47399983 0.61348663 0.38347915 0.66740707 0.61816500 0.25647102 0.34752231 0.19103974 0.50098778 0.36384544 0.21065536 0.58015988 0.32872993 0.24352455 0.54505788 0.13480410 0.24900016 0.37549024 0.32279738 0.28592683 0.37918371 0.23031991 0.22747427 0.38153552 0.21226142 0.09761662 0.46466773 0.15683226 0.10838696 0.44067363 0.26923711 0.14623968 0.41790384 0.18346641 0.16154457 0.58687866 0.08723279 0.09228552 0.58573998 0.27798057 0.36474261 0.56174608 0.25020075 0.34645042 0.60011742 0.40100183 0.46106067 0.42375870 0.39311269 0.43919079 0.45962851 0.24403177 0.33110406 0.37519701 0.42341819 0.40181981 0.38995798 0.50336606 0.30126564 0.47770576 0.53797548 0.34857834 0.49257640 0.59318711 0.48231527 0.57126436 0.30094957 0.46553395 0.57868864 0.40733159 0.65394509 0.63897872 0.58027963 0.69180769 0.61875588 0.49412584 0.62837554 0.62310254 0.32795165 0.56090666 0.56934807 0.58115026 0.53913845 0.54153212 0.47726292 0.54640274 0.62855067 0.49729284 0.60677191 0.82475648 0.47712284 0.61005233 0.77958992 0.57919654 0.57546726 0.75007731 0.49172472 0.65971669 0.74994563 0.31331208 0.70301929 0.80042476 0.52333969 0.66023193 0.41554722 0.35960333 0.68773112 0.39976861 0.51111338 0.54163836 0.28780504 0.41817775 0.57539909 0.36234124 0.30553489 0.54077999 0.41263077 0.58672148 0.56193898 0.29428491 0.59157583 0.61993692 0.43211354 0.68144247 0.64060828 0.35470757 0.68061161 0.64263025 0.26725057 0.30244086 0.62744572 0.21802542 0.38779334 position of ions in cartesian coordinates (Angst): 6.08512080 10.58304660 4.57642185 7.62796110 7.96756700 3.85491495 3.72225660 9.16138560 3.10491060 19.73222820 12.74810180 7.60717335 16.83139560 11.57617340 7.63281915 18.22914690 15.48401260 7.59324480 7.69401480 9.83069640 3.94940820 4.67925870 10.75108960 3.36902430 10.44206730 10.82761260 5.09622525 13.11888810 9.53497460 5.11528155 10.87182690 8.48246460 6.96549300 18.54868020 11.46120180 6.89956305 19.66173300 14.47855820 6.92555475 19.46025780 8.41026020 6.84366495 17.50491780 6.38787140 5.77862565 17.35323060 7.28198300 8.69844480 8.06531370 10.47626700 2.47227375 8.90127000 10.23718180 5.00406540 5.40166710 11.26674340 1.94778015 3.61967370 11.97087200 3.79391340 18.47694180 11.61965440 5.25409320 19.15265940 9.96986360 7.26810135 19.56399390 14.24690660 5.27008800 21.07931490 15.32206560 7.16348670 11.48705340 9.57378660 5.73095625 9.98918880 9.23274420 8.24207595 13.79305500 11.12477320 5.20773675 18.09666810 7.37006740 7.10999745 18.40459890 7.66958300 10.01110605 18.54495000 5.12942040 5.21283465 5.73119220 10.01975560 5.45768160 6.31966080 11.60319760 4.93094895 7.30573650 10.90115760 2.02206150 7.47000480 7.50980480 4.84196070 8.57780490 7.58367420 3.45479865 6.82422810 7.63071040 3.18392130 2.92849860 9.29335460 2.35248390 3.25160880 8.81347260 4.03855665 4.38719040 8.35807680 2.75199615 4.84633710 11.73757320 1.30849185 2.76856560 11.71479960 4.16970855 10.94227830 11.23492160 3.75301125 10.39351260 12.00234840 6.01502745 13.83182010 8.47517400 5.89669035 13.17572370 9.19257020 3.66047655 9.93312180 7.50394020 6.35127285 12.05459430 7.79915960 7.55049090 9.03796920 9.55411520 8.06963220 10.45735020 9.85152800 8.89780665 14.46945810 11.42528720 4.51424355 13.96601850 11.57377280 6.10997385 19.61835270 12.77957440 8.70419445 20.75423070 12.37511760 7.41188760 18.85126620 12.46205080 4.91927475 16.82719980 11.38696140 8.71725390 16.17415350 10.83064240 7.15894380 16.39208220 12.57101340 7.45939260 18.20315730 16.49512960 7.15684260 18.30156990 15.59179840 8.68794810 17.26401780 15.00154620 7.37587080 19.79150070 14.99891260 4.69968120 21.09057870 16.00849520 7.85009535 19.80695790 8.31094440 5.39404995 20.63193360 7.99537220 7.66670070 16.24915080 5.75610080 6.27266625 17.26197270 7.24682480 4.58302335 16.22339970 8.25261540 8.80082220 16.85816940 5.88569820 8.87363745 18.59810760 8.64227080 10.22163705 19.21824840 7.09415140 10.20917415 19.27890750 5.34501140 4.53661290 18.82337160 4.36050840 5.81690010 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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 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) : 0.1447128E+04 (-0.4418977E+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 = 13786.90578909 -Hartree energ DENC = -19306.03129200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68481631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02171490 eigenvalues EBANDS = -1103.30254220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.12843827 eV energy without entropy = 1447.10672338 energy(sigma->0) = 1447.12119997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223089E+04 (-0.1146069E+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 = 13786.90578909 -Hartree energ DENC = -19306.03129200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68481631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03403137 eigenvalues EBANDS = -2326.40337560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.03992135 eV energy without entropy = 224.00588998 energy(sigma->0) = 224.02857756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871463E+03 (-0.5836837E+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 = 13786.90578909 -Hartree energ DENC = -19306.03129200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68481631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03085068 eigenvalues EBANDS = -2913.54654357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10642730 eV energy without entropy = -363.13727799 energy(sigma->0) = -363.11671086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7038960E+02 (-0.7011810E+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 = 13786.90578909 -Hartree energ DENC = -19306.03129200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68481631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924268 eigenvalues EBANDS = -2983.94453729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.49602903 eV energy without entropy = -433.53527171 energy(sigma->0) = -433.50910992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573879E+01 (-0.1571377E+01) number of electron 184.0000042 magnetization augmentation part 8.2869370 magnetization Broyden mixing: rms(total) = 0.42592E+01 rms(broyden)= 0.42567E+01 rms(prec ) = 0.44194E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -19306.03129200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68481631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03935738 eigenvalues EBANDS = -2985.51853110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06990814 eV energy without entropy = -435.10926552 energy(sigma->0) = -435.08302726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597538E+02 (-0.1481892E+02) number of electron 184.0000031 magnetization augmentation part 6.3922628 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 = 13786.90578909 -Hartree energ DENC = -19734.74966173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.00421728 PAW double counting = 10115.90511091 -9970.41182443 entropy T*S EENTRO = 0.04997789 eigenvalues EBANDS = -2531.03984311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09452850 eV energy without entropy = -389.14450640 energy(sigma->0) = -389.11118780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3465884E+01 (-0.1353619E+01) number of electron 184.0000028 magnetization augmentation part 6.0995981 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -19877.35607566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.21498407 PAW double counting = 14999.52889885 -14854.75373954 entropy T*S EENTRO = 0.02903451 eigenvalues EBANDS = -2392.43924175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62864484 eV energy without entropy = -385.65767935 energy(sigma->0) = -385.63832301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1475017E+01 (-0.2176283E+00) number of electron 184.0000029 magnetization augmentation part 6.1952626 magnetization Broyden mixing: rms(total) = 0.43404E+00 rms(broyden)= 0.43397E+00 rms(prec ) = 0.45361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.2707 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -19950.38544880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.20201158 PAW double counting = 17208.36244683 -17063.79653681 entropy T*S EENTRO = 0.03975823 eigenvalues EBANDS = -2321.72335345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15362774 eV energy without entropy = -384.19338596 energy(sigma->0) = -384.16688048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5395950E+00 (-0.1771342E+00) number of electron 184.0000029 magnetization augmentation part 6.1688303 magnetization Broyden mixing: rms(total) = 0.13552E+00 rms(broyden)= 0.13537E+00 rms(prec ) = 0.15373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 2.2911 1.0757 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20032.92995582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40003215 PAW double counting = 18889.40561617 -18745.14589465 entropy T*S EENTRO = 0.02007888 eigenvalues EBANDS = -2242.51140414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61403273 eV energy without entropy = -383.63411161 energy(sigma->0) = -383.62072569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8079232E-01 (-0.1851039E-01) number of electron 184.0000029 magnetization augmentation part 6.1597220 magnetization Broyden mixing: rms(total) = 0.94911E-01 rms(broyden)= 0.94827E-01 rms(prec ) = 0.11138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 2.2981 1.1402 1.0028 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20049.44111924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83784434 PAW double counting = 18954.80863551 -18810.52122158 entropy T*S EENTRO = 0.03764516 eigenvalues EBANDS = -2226.40251929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53324042 eV energy without entropy = -383.57088557 energy(sigma->0) = -383.54578880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3036359E-01 (-0.1325600E-01) number of electron 184.0000029 magnetization augmentation part 6.1556010 magnetization Broyden mixing: rms(total) = 0.83972E-01 rms(broyden)= 0.83856E-01 rms(prec ) = 0.10056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 2.2183 1.3859 1.0971 1.0971 0.8558 0.4945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20061.50183916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08881307 PAW double counting = 18973.50286807 -18829.17772719 entropy T*S EENTRO = 0.04820427 eigenvalues EBANDS = -2214.61069056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50287682 eV energy without entropy = -383.55108109 energy(sigma->0) = -383.51894491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.6406711E-02 (-0.2626512E-01) number of electron 184.0000029 magnetization augmentation part 6.1589321 magnetization Broyden mixing: rms(total) = 0.95297E-01 rms(broyden)= 0.95075E-01 rms(prec ) = 0.10852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 2.1549 1.7049 1.0538 1.0538 0.7521 0.7521 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20074.14574470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28100036 PAW double counting = 18952.20423344 -18807.83092376 entropy T*S EENTRO = 0.04792761 eigenvalues EBANDS = -2202.20045774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49647011 eV energy without entropy = -383.54439772 energy(sigma->0) = -383.51244598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1681816E-01 (-0.1928975E-01) number of electron 184.0000029 magnetization augmentation part 6.1535462 magnetization Broyden mixing: rms(total) = 0.88317E-01 rms(broyden)= 0.87989E-01 rms(prec ) = 0.10208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0895 2.0215 2.0215 1.0682 1.0682 0.8895 0.8895 0.3787 0.3787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20081.82988724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43484960 PAW double counting = 18952.87490237 -18808.48808203 entropy T*S EENTRO = 0.05439096 eigenvalues EBANDS = -2194.67332029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47965195 eV energy without entropy = -383.53404290 energy(sigma->0) = -383.49778227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1644437E-01 (-0.9038510E-02) number of electron 184.0000029 magnetization augmentation part 6.1532642 magnetization Broyden mixing: rms(total) = 0.48766E-01 rms(broyden)= 0.48505E-01 rms(prec ) = 0.59863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 2.5375 2.5375 1.0195 1.0195 1.0599 1.0599 0.7288 0.3747 0.3747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20091.36894678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59298619 PAW double counting = 18948.08988399 -18803.68006102 entropy T*S EENTRO = 0.05211970 eigenvalues EBANDS = -2185.29668434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46320757 eV energy without entropy = -383.51532728 energy(sigma->0) = -383.48058081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3543355E-02 (-0.1249363E-01) number of electron 184.0000029 magnetization augmentation part 6.1494050 magnetization Broyden mixing: rms(total) = 0.84182E-01 rms(broyden)= 0.83929E-01 rms(prec ) = 0.94999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 2.6558 2.6558 1.0771 1.0771 0.9480 0.9480 0.8666 0.3632 0.3632 0.2227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20109.27244365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85777863 PAW double counting = 18918.00318609 -18773.55393139 entropy T*S EENTRO = 0.04983710 eigenvalues EBANDS = -2167.69867239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46675093 eV energy without entropy = -383.51658803 energy(sigma->0) = -383.48336330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7872438E-02 (-0.1191974E-02) number of electron 184.0000029 magnetization augmentation part 6.1497342 magnetization Broyden mixing: rms(total) = 0.47108E-01 rms(broyden)= 0.47060E-01 rms(prec ) = 0.54731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 2.8468 2.6531 1.0764 1.0764 0.9125 0.9125 0.9383 0.6564 0.3817 0.3817 0.3099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20113.59885095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91794710 PAW double counting = 18913.63271773 -18769.17514751 entropy T*S EENTRO = 0.04917574 eigenvalues EBANDS = -2163.43221529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45887849 eV energy without entropy = -383.50805423 energy(sigma->0) = -383.47527041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3802894E-02 (-0.3179532E-02) number of electron 184.0000029 magnetization augmentation part 6.1491014 magnetization Broyden mixing: rms(total) = 0.23740E-01 rms(broyden)= 0.23469E-01 rms(prec ) = 0.29140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 3.3800 2.5124 1.1538 1.1538 0.9745 0.9745 0.9399 0.7271 0.6103 0.3926 0.3926 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20119.93658604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99241200 PAW double counting = 18909.09011643 -18764.62847831 entropy T*S EENTRO = 0.05026153 eigenvalues EBANDS = -2157.17790169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46268139 eV energy without entropy = -383.51294292 energy(sigma->0) = -383.47943523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7355194E-02 (-0.2853471E-03) number of electron 184.0000029 magnetization augmentation part 6.1489562 magnetization Broyden mixing: rms(total) = 0.17425E-01 rms(broyden)= 0.17417E-01 rms(prec ) = 0.21301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 3.6094 2.4729 1.3272 1.3272 1.0699 0.9217 0.9217 0.7657 0.7657 0.6302 0.3890 0.3890 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20126.56502928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04826793 PAW double counting = 18896.49335541 -18752.02489383 entropy T*S EENTRO = 0.04946285 eigenvalues EBANDS = -2150.61869433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47003658 eV energy without entropy = -383.51949943 energy(sigma->0) = -383.48652420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9802945E-02 (-0.1951953E-03) number of electron 184.0000029 magnetization augmentation part 6.1480339 magnetization Broyden mixing: rms(total) = 0.93660E-02 rms(broyden)= 0.93001E-02 rms(prec ) = 0.12367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 4.4305 2.4694 2.1265 1.0985 1.0985 1.0002 1.0002 0.9522 0.9522 0.7188 0.6056 0.3893 0.3893 0.3180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20132.28762932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08725922 PAW double counting = 18892.37284302 -18747.90556051 entropy T*S EENTRO = 0.04992098 eigenvalues EBANDS = -2144.94416760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47983952 eV energy without entropy = -383.52976051 energy(sigma->0) = -383.49647985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1193237E-01 (-0.2635356E-03) number of electron 184.0000029 magnetization augmentation part 6.1476966 magnetization Broyden mixing: rms(total) = 0.12664E-01 rms(broyden)= 0.12641E-01 rms(prec ) = 0.14145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 5.3169 2.5454 2.5454 1.2146 1.2146 1.0972 1.0972 0.8756 0.8756 0.8460 0.6106 0.6106 0.3897 0.3897 0.3180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20139.00863847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11536164 PAW double counting = 18884.53278753 -18740.06303308 entropy T*S EENTRO = 0.04956648 eigenvalues EBANDS = -2138.26531067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49177189 eV energy without entropy = -383.54133837 energy(sigma->0) = -383.50829405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6022063E-02 (-0.8990228E-04) number of electron 184.0000029 magnetization augmentation part 6.1480424 magnetization Broyden mixing: rms(total) = 0.78338E-02 rms(broyden)= 0.78024E-02 rms(prec ) = 0.89367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 5.8053 2.6904 2.4819 1.1517 1.0981 1.0981 1.0615 1.0615 0.8563 0.8563 0.7094 0.7094 0.5635 0.3895 0.3895 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20141.41259102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11973086 PAW double counting = 18885.28773632 -18740.81732306 entropy T*S EENTRO = 0.04968767 eigenvalues EBANDS = -2135.87252941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49779396 eV energy without entropy = -383.54748163 energy(sigma->0) = -383.51435651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2119935E-02 (-0.2328332E-04) number of electron 184.0000029 magnetization augmentation part 6.1479010 magnetization Broyden mixing: rms(total) = 0.36727E-02 rms(broyden)= 0.36540E-02 rms(prec ) = 0.44079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 6.2804 2.8085 2.4643 1.3446 1.3446 1.1603 0.9843 0.9843 0.8801 0.8801 0.8866 0.7778 0.7778 0.5839 0.3895 0.3895 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20141.99110847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11904471 PAW double counting = 18886.28008502 -18741.80924564 entropy T*S EENTRO = 0.04963493 eigenvalues EBANDS = -2135.29581912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49991389 eV energy without entropy = -383.54954882 energy(sigma->0) = -383.51645887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4763247E-02 (-0.2373774E-04) number of electron 184.0000029 magnetization augmentation part 6.1479624 magnetization Broyden mixing: rms(total) = 0.22790E-02 rms(broyden)= 0.22701E-02 rms(prec ) = 0.28686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 6.6588 3.1506 2.3793 1.5939 1.2686 1.2686 1.0589 1.0589 0.8620 0.8620 0.9405 0.9405 0.7208 0.7208 0.5705 0.3895 0.3895 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20142.72055632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11310182 PAW double counting = 18890.20162014 -18745.72982400 entropy T*S EENTRO = 0.04963134 eigenvalues EBANDS = -2134.56614480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50467714 eV energy without entropy = -383.55430848 energy(sigma->0) = -383.52122092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3093781E-02 (-0.1400045E-04) number of electron 184.0000029 magnetization augmentation part 6.1478527 magnetization Broyden mixing: rms(total) = 0.21269E-02 rms(broyden)= 0.21254E-02 rms(prec ) = 0.24908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 7.3241 3.4289 2.3540 2.3540 1.2524 1.2524 1.1247 1.1247 0.9803 0.9803 0.8798 0.8798 0.9495 0.7108 0.7108 0.5717 0.3895 0.3895 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.08761046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10780847 PAW double counting = 18892.50852699 -18748.03675969 entropy T*S EENTRO = 0.04967612 eigenvalues EBANDS = -2134.19690704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50777092 eV energy without entropy = -383.55744704 energy(sigma->0) = -383.52432963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2275078E-02 (-0.1141517E-04) number of electron 184.0000029 magnetization augmentation part 6.1477461 magnetization Broyden mixing: rms(total) = 0.14954E-02 rms(broyden)= 0.14890E-02 rms(prec ) = 0.17534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 7.6141 3.9850 2.4208 2.4208 1.1836 1.1836 1.2061 1.2061 1.0976 0.8683 0.8683 0.9275 0.9275 0.9545 0.7238 0.7238 0.5737 0.3895 0.3895 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.35585842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10384732 PAW double counting = 18892.69874010 -18748.22673767 entropy T*S EENTRO = 0.04957892 eigenvalues EBANDS = -2133.92711094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51004600 eV energy without entropy = -383.55962492 energy(sigma->0) = -383.52657230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9928438E-03 (-0.4670709E-05) number of electron 184.0000029 magnetization augmentation part 6.1476712 magnetization Broyden mixing: rms(total) = 0.10797E-02 rms(broyden)= 0.10773E-02 rms(prec ) = 0.12388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5249 7.8431 4.2638 2.5113 2.5113 1.2912 1.2912 1.3241 1.1752 1.1752 0.9768 0.9768 0.8653 0.8653 0.9287 0.9287 0.7127 0.7127 0.5726 0.3895 0.3895 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.45174735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10251384 PAW double counting = 18893.37779718 -18748.90608143 entropy T*S EENTRO = 0.04955986 eigenvalues EBANDS = -2133.83057562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51103884 eV energy without entropy = -383.56059871 energy(sigma->0) = -383.52755880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5399696E-03 (-0.2193383E-05) number of electron 184.0000029 magnetization augmentation part 6.1477267 magnetization Broyden mixing: rms(total) = 0.68625E-03 rms(broyden)= 0.68288E-03 rms(prec ) = 0.77675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 8.1477 4.7252 2.5838 2.5838 1.4200 1.4200 1.3161 1.1083 1.1083 1.0533 1.0533 0.9477 0.9477 0.9384 0.8273 0.8273 0.7146 0.7146 0.5727 0.3895 0.3895 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.48951993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10144428 PAW double counting = 18892.95397690 -18748.48210066 entropy T*S EENTRO = 0.04957821 eigenvalues EBANDS = -2133.79245230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51157881 eV energy without entropy = -383.56115702 energy(sigma->0) = -383.52810488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2479870E-03 (-0.6300214E-06) number of electron 184.0000029 magnetization augmentation part 6.1477275 magnetization Broyden mixing: rms(total) = 0.60008E-03 rms(broyden)= 0.59996E-03 rms(prec ) = 0.66908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5973 8.3203 4.9551 2.7744 2.7744 2.1175 1.2170 1.2170 1.2070 1.2070 1.1306 1.0922 1.0922 0.9494 0.9494 0.8566 0.8566 0.9249 0.7135 0.7135 0.3895 0.3895 0.5728 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.52156327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10126681 PAW double counting = 18892.65713880 -18748.18535652 entropy T*S EENTRO = 0.04957702 eigenvalues EBANDS = -2133.76038433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51182680 eV energy without entropy = -383.56140382 energy(sigma->0) = -383.52835247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2063603E-03 (-0.1015078E-05) number of electron 184.0000029 magnetization augmentation part 6.1477241 magnetization Broyden mixing: rms(total) = 0.31939E-03 rms(broyden)= 0.31785E-03 rms(prec ) = 0.36196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6125 8.4532 5.5426 2.9695 2.6795 2.1758 1.4373 1.1744 1.1744 1.2437 1.2437 1.0623 1.0623 0.9562 0.9562 0.8520 0.8520 0.9116 0.8499 0.7165 0.7165 0.3895 0.3895 0.5726 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.54718502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10138294 PAW double counting = 18892.00922311 -18747.53751320 entropy T*S EENTRO = 0.04959527 eigenvalues EBANDS = -2133.73503094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51203316 eV energy without entropy = -383.56162843 energy(sigma->0) = -383.52856492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5705066E-04 (-0.2660839E-06) number of electron 184.0000029 magnetization augmentation part 6.1477117 magnetization Broyden mixing: rms(total) = 0.33743E-03 rms(broyden)= 0.33688E-03 rms(prec ) = 0.36699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5932 8.5001 5.6614 3.0783 2.5962 2.2336 1.5446 1.0594 1.0594 1.1981 1.1981 0.8689 0.8689 0.9466 0.9466 1.0489 1.0489 0.9552 0.9552 0.9665 0.7122 0.7122 0.3895 0.3895 0.5727 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.55104163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10120169 PAW double counting = 18892.11829324 -18747.64660775 entropy T*S EENTRO = 0.04960379 eigenvalues EBANDS = -2133.73103424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51209021 eV energy without entropy = -383.56169400 energy(sigma->0) = -383.52862481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2758844E-04 (-0.9818167E-07) number of electron 184.0000029 magnetization augmentation part 6.1477109 magnetization Broyden mixing: rms(total) = 0.25327E-03 rms(broyden)= 0.25324E-03 rms(prec ) = 0.27898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6127 8.6020 5.7956 3.0706 2.5310 2.0146 1.8126 1.2579 1.2579 1.3427 1.3427 1.3277 1.0822 1.0822 0.9470 0.9470 0.8543 0.8543 0.3895 0.3895 0.3181 0.9563 0.9563 0.7148 0.7148 0.5727 0.7947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.55728281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10123637 PAW double counting = 18892.20011231 -18747.72841835 entropy T*S EENTRO = 0.04960287 eigenvalues EBANDS = -2133.72486287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51211780 eV energy without entropy = -383.56172067 energy(sigma->0) = -383.52865209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3150217E-04 (-0.1662237E-06) number of electron 184.0000029 magnetization augmentation part 6.1477232 magnetization Broyden mixing: rms(total) = 0.18778E-03 rms(broyden)= 0.18753E-03 rms(prec ) = 0.20409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6282 8.6946 5.9826 3.4366 2.3039 2.3039 1.6543 1.6543 1.2001 1.2001 1.4285 1.2835 1.2835 1.0877 1.0877 0.9401 0.9401 0.8537 0.8537 0.9377 0.8677 0.8677 0.7146 0.7146 0.3895 0.3895 0.5727 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.56394775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10116308 PAW double counting = 18892.27433795 -18747.80263107 entropy T*S EENTRO = 0.04959484 eigenvalues EBANDS = -2133.71816103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51214930 eV energy without entropy = -383.56174414 energy(sigma->0) = -383.52868091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2142947E-04 (-0.6807606E-07) number of electron 184.0000029 magnetization augmentation part 6.1477217 magnetization Broyden mixing: rms(total) = 0.93983E-04 rms(broyden)= 0.93665E-04 rms(prec ) = 0.10234E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6556 8.7525 6.3519 3.8439 2.4920 2.4920 1.9472 1.2979 1.2979 1.3257 1.3257 1.3288 1.3288 1.1543 1.1543 0.9459 0.9459 0.8542 0.8542 0.3895 0.3895 0.3181 0.9414 0.9414 0.7148 0.7148 0.5727 0.9053 0.7752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.57028537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10124951 PAW double counting = 18892.21430064 -18747.74260051 entropy T*S EENTRO = 0.04959261 eigenvalues EBANDS = -2133.71192229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51217073 eV energy without entropy = -383.56176334 energy(sigma->0) = -383.52870160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1011443E-04 (-0.7909432E-07) number of electron 184.0000029 magnetization augmentation part 6.1477092 magnetization Broyden mixing: rms(total) = 0.10792E-03 rms(broyden)= 0.10772E-03 rms(prec ) = 0.11698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6435 8.7782 6.4784 4.0407 2.5526 2.5526 1.8524 1.2089 1.2089 1.2435 1.2435 1.2991 1.2991 1.3148 1.3148 0.9473 0.9473 0.8548 0.8548 1.0035 1.0035 0.3895 0.3895 0.3181 0.8851 0.8851 0.7144 0.7144 0.5727 0.7943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.57327990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10128404 PAW double counting = 18892.21649927 -18747.74480408 entropy T*S EENTRO = 0.04959138 eigenvalues EBANDS = -2133.70896623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51218084 eV energy without entropy = -383.56177222 energy(sigma->0) = -383.52871130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4143136E-05 (-0.2071964E-07) number of electron 184.0000029 magnetization augmentation part 6.1477092 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13786.90578909 -Hartree energ DENC = -20143.57382170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10122843 PAW double counting = 18892.24946434 -18747.77774760 entropy T*S EENTRO = 0.04959035 eigenvalues EBANDS = -2133.70839349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51218499 eV energy without entropy = -383.56177533 energy(sigma->0) = -383.52871510 -------------------------------------------------------------------------------------------------------- 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 -57.6022 2 -57.4296 3 -57.9750 4 -57.6488 5 -57.5738 6 -58.0271 7 -93.0774 8 -93.5336 9 -93.0777 10 -92.8018 11 -92.7763 12 -93.1849 13 -93.5713 14 -93.1344 15 -92.8431 16 -92.8015 17 -79.3815 18 -79.7194 19 -80.4397 20 -80.2377 21 -79.5035 22 -79.7973 23 -80.5025 24 -80.2908 25 -71.9846 26 -72.2360 27 -72.2687 28 -71.9476 29 -72.1573 30 -72.3471 31 -41.7172 32 -41.6253 33 -43.4341 34 -41.2360 35 -41.1926 36 -41.2939 37 -41.7650 38 -41.8001 39 -41.7346 40 -44.7793 41 -44.7327 42 -39.7827 43 -39.7507 44 -39.7032 45 -39.7605 46 -39.7428 47 -39.8304 48 -42.9195 49 -42.9665 50 -42.9675 51 -42.9276 52 -41.7610 53 -41.6703 54 -43.5420 55 -41.3688 56 -41.3091 57 -41.4466 58 -41.8106 59 -41.8502 60 -41.7915 61 -44.8159 62 -44.7120 63 -39.9242 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5052.00846 3574.95334 5159.93128 599.11312 -448.51633 1357.50203 Hartree 7052.93324 5702.13548 7388.51042 498.96939 -376.81267 1318.03922 E(xc) -723.78182 -723.96662 -723.79419 0.28063 -0.29797 -0.11551 Local -14097.39287-11265.46845-14515.26893 -1090.23372 803.57062 -2677.94877 n-local -65.41436 -63.22849 -64.64886 0.06085 -0.22150 -1.47795 augment 11.00002 10.20909 10.07189 -0.33988 1.46724 -0.02248 Kinetic 2746.56846 2741.08371 2720.90919 -7.72881 20.60348 3.95848 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3161214 -11.5192092 -11.5264538 0.1215807 -0.2071405 -0.0649864 in kB -2.0144926 -2.0506462 -2.0519359 0.0216438 -0.0368751 -0.0115689 external PRESSURE = -2.0390249 kB Pullay 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-.184E-03 -.624E-04 -.751E+02 0.566E+02 -.447E+02 0.809E+02 -.607E+02 0.462E+02 -.572E+01 0.412E+01 -.149E+01 -.148E-03 0.977E-04 -.784E-04 -.687E+02 0.117E+02 0.650E+02 0.736E+02 -.102E+02 -.697E+02 -.504E+01 -.147E+01 0.479E+01 -.119E-03 -.442E-05 0.140E-03 -.337E+02 0.835E+02 -.322E+02 0.356E+02 -.891E+02 0.364E+02 -.190E+01 0.550E+01 -.423E+01 -.485E-04 0.173E-03 -.794E-04 ----------------------------------------------------------------------------------------------- 0.409E+02 -.599E+02 -.323E+02 0.490E-12 -.284E-13 0.178E-12 -.408E+02 0.599E+02 0.323E+02 0.854E-03 -.332E-02 0.148E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08512 10.58305 4.57642 -0.041241 0.016632 0.018257 7.62796 7.96757 3.85491 -0.005731 0.023710 -0.002361 3.72226 9.16139 3.10491 0.008416 0.014028 0.000165 19.73223 12.74810 7.60717 0.005974 -0.016349 -0.012682 16.83140 11.57617 7.63282 0.006386 0.001509 0.011746 18.22915 15.48401 7.59324 -0.008821 0.019502 -0.001853 7.69401 9.83070 3.94941 0.053356 0.007353 -0.023402 4.67926 10.75109 3.36902 -0.082837 0.023373 -0.013749 10.44207 10.82761 5.09623 -0.027423 -0.060368 0.020063 13.11889 9.53497 5.11528 0.015295 0.012658 -0.033300 10.87183 8.48246 6.96549 0.000956 0.060357 -0.054185 18.54868 11.46120 6.89956 0.020452 -0.018422 0.014350 19.66173 14.47856 6.92555 -0.022508 -0.020115 0.030225 19.46026 8.41026 6.84366 -0.004865 0.049411 0.044184 17.50492 6.38787 5.77863 0.016305 0.063622 -0.020203 17.35323 7.28198 8.69844 0.068861 0.041979 0.194851 8.06531 10.47627 2.47227 0.004647 -0.013671 0.022055 8.90127 10.23718 5.00407 0.051822 0.024900 0.008443 5.40167 11.26674 1.94778 0.046301 -0.025913 0.068901 3.61967 11.97087 3.79391 0.235938 0.017746 -0.105253 18.47694 11.61965 5.25409 0.001641 0.029646 -0.010819 19.15266 9.96986 7.26810 -0.017783 0.013735 -0.013604 19.56399 14.24691 5.27009 -0.021332 0.030662 -0.036022 21.07931 15.32207 7.16349 0.031358 0.068733 0.073032 11.48705 9.57379 5.73096 -0.007481 0.043396 -0.037082 9.98919 9.23274 8.24208 -0.110621 -0.012499 -0.028658 13.79306 11.12477 5.20774 -0.095760 -0.003918 0.296195 18.09667 7.37007 7.11000 -0.007957 -0.055131 -0.131466 18.40460 7.66958 10.01111 -0.144127 -0.129070 -0.125852 18.54495 5.12942 5.21283 0.108356 0.054389 -0.130002 5.73119 10.01976 5.45768 0.016346 0.004552 -0.006333 6.31966 11.60320 4.93095 0.012946 -0.015729 -0.005905 7.30574 10.90116 2.02206 -0.011203 -0.009250 -0.013080 7.47000 7.50980 4.84196 -0.004904 -0.008891 0.024307 8.57780 7.58367 3.45480 0.018657 -0.016981 -0.009187 6.82423 7.63071 3.18392 -0.019654 -0.018484 -0.015342 2.92850 9.29335 2.35248 0.014358 -0.005356 0.017139 3.25161 8.81347 4.03856 0.003302 0.002556 -0.014999 4.38719 8.35808 2.75200 -0.012634 0.008365 0.004247 4.84634 11.73757 1.30849 -0.043696 0.030941 -0.040597 2.76857 11.71480 4.16971 -0.190251 -0.053118 0.081246 10.94228 11.23492 3.75301 0.003037 -0.004830 0.009828 10.39351 12.00235 6.01503 -0.004080 -0.004444 -0.004883 13.83182 8.47517 5.89669 -0.002775 0.019378 -0.003182 13.17572 9.19257 3.66048 0.000076 0.005921 0.025676 9.93312 7.50394 6.35127 -0.026532 -0.033374 -0.009584 12.05459 7.79916 7.55049 0.040835 -0.029335 0.032181 9.03797 9.55412 8.06963 0.037506 -0.024604 0.005434 10.45735 9.85153 8.89781 0.044733 0.042539 0.052254 14.46946 11.42529 4.51424 0.101848 0.041335 -0.083824 13.96602 11.57377 6.10997 -0.020799 -0.093360 -0.198907 19.61835 12.77957 8.70419 -0.000882 0.009379 0.006138 20.75423 12.37512 7.41189 -0.011781 -0.003830 0.007546 18.85127 12.46205 4.91927 -0.004203 -0.023084 0.012496 16.82720 11.38696 8.71725 0.014853 0.002403 -0.013495 16.17415 10.83064 7.15894 0.012034 -0.003277 -0.001144 16.39208 12.57101 7.45939 0.004297 0.000452 -0.000797 18.20316 16.49513 7.15684 -0.000620 -0.021027 0.002830 18.30157 15.59180 8.68795 -0.006397 0.004072 -0.019802 17.26402 15.00155 7.37587 0.014615 0.001436 -0.006373 19.79150 14.99891 4.69968 -0.002781 -0.024185 0.010229 21.09058 16.00850 7.85010 -0.008041 -0.067939 -0.061204 19.80696 8.31094 5.39405 0.003538 0.002520 -0.021064 20.63193 7.99537 7.66670 0.008322 -0.003506 0.006109 16.24915 5.75610 6.27267 -0.014509 -0.003005 0.010661 17.26197 7.24682 4.58302 0.009044 -0.011933 0.039094 16.22340 8.25262 8.80082 -0.012940 -0.004263 -0.009121 16.85817 5.88570 8.87364 0.005041 -0.004507 -0.003008 18.59811 8.64227 10.22164 0.026384 0.130681 0.035093 19.21825 7.09415 10.20917 0.040907 -0.025076 0.009815 19.27891 5.34501 4.53661 -0.116992 -0.035617 0.109139 18.82337 4.36051 5.81690 0.005421 -0.019408 0.018395 ----------------------------------------------------------------------------------- total drift: 0.031514 -0.028433 -0.013952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5121849875 eV energy without entropy= -383.5617753338 energy(sigma->0) = -383.52871510 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.196 3 0.671 1.503 0.017 2.191 4 0.671 1.492 0.013 2.176 5 0.672 1.503 0.017 2.193 6 0.671 1.503 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.957 0.316 1.945 9 0.677 0.959 0.264 1.900 10 0.678 0.982 0.238 1.897 11 0.680 0.983 0.236 1.898 12 0.665 0.958 0.333 1.956 13 0.672 0.959 0.319 1.950 14 0.674 0.966 0.274 1.913 15 0.678 0.980 0.235 1.894 16 0.679 0.979 0.236 1.895 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.945 0.011 4.201 21 1.244 2.949 0.010 4.203 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 2.193 0.006 3.172 26 0.964 2.235 0.014 3.213 27 0.963 2.234 0.014 3.211 28 0.975 2.196 0.006 3.177 29 0.962 2.240 0.014 3.216 30 0.964 2.232 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.163 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 0.161 41 0.156 0.006 0.000 0.163 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 0.153 48 0.160 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 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.154 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 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 0.162 0.004 0.000 0.166 70 0.162 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 3.02 91.88 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 701.507 User time (sec): 624.070 System time (sec): 77.436 Elapsed time (sec): 702.500 Maximum memory used (kb): 1304960. Average memory used (kb): N/A Minor page faults: 398427 Major page faults: 0 Voluntary context switches: 13511