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 04:02:06 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.301 0.479 0.539- 26 1.02 49 0.349 0.493 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202546730 0.529203410 0.305623630 0.254458140 0.398958320 0.256860690 0.124257460 0.457977820 0.206920160 0.657682270 0.636715150 0.507015720 0.561065720 0.578911930 0.508259350 0.607724730 0.773791760 0.506855440 0.256437650 0.492132760 0.263768410 0.155831500 0.537652990 0.224666520 0.347919680 0.541355530 0.339876400 0.437112850 0.476930120 0.340737030 0.362287620 0.424282800 0.464329220 0.618209530 0.572820510 0.459187010 0.655322490 0.723351180 0.462096140 0.648551110 0.420228380 0.455590710 0.583596200 0.318859030 0.385118890 0.578502740 0.364616690 0.580126570 0.269007480 0.525213890 0.165930090 0.296463710 0.512334820 0.334660080 0.180294440 0.563393430 0.130303230 0.120511120 0.598788640 0.251762690 0.615971020 0.581055240 0.349520720 0.638002950 0.498100410 0.483521790 0.651257890 0.712459870 0.351607830 0.702890730 0.764838650 0.477748810 0.382687180 0.478522980 0.381624780 0.333108100 0.462042060 0.549709950 0.459134480 0.556643880 0.346964820 0.603174490 0.368058210 0.473638500 0.613663900 0.383416110 0.667098960 0.618606460 0.256134230 0.347783420 0.190882800 0.500608700 0.364069960 0.210372430 0.580061620 0.329727800 0.243509080 0.545444110 0.135201600 0.249300340 0.375949720 0.322696650 0.286183890 0.379934620 0.230096630 0.227675740 0.381923250 0.212141590 0.097742840 0.464208450 0.156862920 0.108710110 0.440279190 0.269115870 0.146640530 0.418132510 0.183312640 0.161806160 0.586626750 0.087201670 0.092100280 0.586379150 0.277712630 0.364331740 0.561441050 0.249999590 0.346754500 0.600247640 0.400960240 0.461082560 0.424396300 0.393243680 0.439185330 0.459586070 0.243919290 0.330822520 0.375146900 0.423992050 0.401756220 0.390017880 0.503561040 0.301491680 0.478501300 0.538710010 0.349088860 0.492503090 0.593680190 0.481962590 0.571571630 0.300852100 0.464973680 0.578832330 0.406870640 0.653589950 0.638230170 0.580110280 0.691759050 0.617999060 0.494505310 0.628222380 0.623421780 0.327611580 0.561152230 0.569026330 0.580424620 0.538983230 0.541955210 0.476495810 0.546600280 0.628852420 0.497350870 0.606975820 0.824214940 0.477490560 0.609811850 0.779300300 0.579797660 0.575648450 0.749636350 0.491741690 0.659121980 0.749948520 0.313679620 0.703265140 0.799762310 0.522515740 0.660049910 0.415141660 0.358841190 0.687713720 0.399773970 0.510386330 0.541811780 0.286866870 0.417963890 0.575439780 0.361664130 0.305503120 0.541250290 0.413923150 0.586339040 0.561355760 0.295159520 0.591754940 0.620249710 0.432036610 0.681897660 0.640712130 0.354384910 0.680203210 0.643187160 0.267162420 0.303445070 0.628122990 0.218259300 0.388913590 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) 0.20254673 0.52920341 0.30562363 0.25445814 0.39895832 0.25686069 0.12425746 0.45797782 0.20692016 0.65768227 0.63671515 0.50701572 0.56106572 0.57891193 0.50825935 0.60772473 0.77379176 0.50685544 0.25643765 0.49213276 0.26376841 0.15583150 0.53765299 0.22466652 0.34791968 0.54135553 0.33987640 0.43711285 0.47693012 0.34073703 0.36228762 0.42428280 0.46432922 0.61820953 0.57282051 0.45918701 0.65532249 0.72335118 0.46209614 0.64855111 0.42022838 0.45559071 0.58359620 0.31885903 0.38511889 0.57850274 0.36461669 0.58012657 0.26900748 0.52521389 0.16593009 0.29646371 0.51233482 0.33466008 0.18029444 0.56339343 0.13030323 0.12051112 0.59878864 0.25176269 0.61597102 0.58105524 0.34952072 0.63800295 0.49810041 0.48352179 0.65125789 0.71245987 0.35160783 0.70289073 0.76483865 0.47774881 0.38268718 0.47852298 0.38162478 0.33310810 0.46204206 0.54970995 0.45913448 0.55664388 0.34696482 0.60317449 0.36805821 0.47363850 0.61366390 0.38341611 0.66709896 0.61860646 0.25613423 0.34778342 0.19088280 0.50060870 0.36406996 0.21037243 0.58006162 0.32972780 0.24350908 0.54544411 0.13520160 0.24930034 0.37594972 0.32269665 0.28618389 0.37993462 0.23009663 0.22767574 0.38192325 0.21214159 0.09774284 0.46420845 0.15686292 0.10871011 0.44027919 0.26911587 0.14664053 0.41813251 0.18331264 0.16180616 0.58662675 0.08720167 0.09210028 0.58637915 0.27771263 0.36433174 0.56144105 0.24999959 0.34675450 0.60024764 0.40096024 0.46108256 0.42439630 0.39324368 0.43918533 0.45958607 0.24391929 0.33082252 0.37514690 0.42399205 0.40175622 0.39001788 0.50356104 0.30149168 0.47850130 0.53871001 0.34908886 0.49250309 0.59368019 0.48196259 0.57157163 0.30085210 0.46497368 0.57883233 0.40687064 0.65358995 0.63823017 0.58011028 0.69175905 0.61799906 0.49450531 0.62822238 0.62342178 0.32761158 0.56115223 0.56902633 0.58042462 0.53898323 0.54195521 0.47649581 0.54660028 0.62885242 0.49735087 0.60697582 0.82421494 0.47749056 0.60981185 0.77930030 0.57979766 0.57564845 0.74963635 0.49174169 0.65912198 0.74994852 0.31367962 0.70326514 0.79976231 0.52251574 0.66004991 0.41514166 0.35884119 0.68771372 0.39977397 0.51038633 0.54181178 0.28686687 0.41796389 0.57543978 0.36166413 0.30550312 0.54125029 0.41392315 0.58633904 0.56135576 0.29515952 0.59175494 0.62024971 0.43203661 0.68189766 0.64071213 0.35438491 0.68020321 0.64318716 0.26716242 0.30344507 0.62812299 0.21825930 0.38891359 position of ions in cartesian coordinates (Angst): 6.07640190 10.58406820 4.58435445 7.63374420 7.97916640 3.85291035 3.72772380 9.15955640 3.10380240 19.73046810 12.73430300 7.60523580 16.83197160 11.57823860 7.62389025 18.23174190 15.47583520 7.60283160 7.69312950 9.84265520 3.95652615 4.67494500 10.75305980 3.36999780 10.43759040 10.82711060 5.09814600 13.11338550 9.53860240 5.11105545 10.86862860 8.48565600 6.96493830 18.54628590 11.45641020 6.88780515 19.65967470 14.46702360 6.93144210 19.45653330 8.40456760 6.83386065 17.50788600 6.37718060 5.77678335 17.35508220 7.29233380 8.70189855 8.07022440 10.50427780 2.48895135 8.89391130 10.24669640 5.01990120 5.40883320 11.26786860 1.95454845 3.61533360 11.97577280 3.77644035 18.47913060 11.62110480 5.24281080 19.14008850 9.96200820 7.25282685 19.53773670 14.24919740 5.27411745 21.08672190 15.29677300 7.16623215 11.48061540 9.57045960 5.72437170 9.99324300 9.24084120 8.24564925 13.77403440 11.13287760 5.20447230 18.09523470 7.36116420 7.10457750 18.40991700 7.66832220 10.00648440 18.55819380 5.12268460 5.21675130 5.72648400 10.01217400 5.46104940 6.31117290 11.60123240 4.94591700 7.30527240 10.90888220 2.02802400 7.47901020 7.51899440 4.84044975 8.58551670 7.59869240 3.45144945 6.83027220 7.63846500 3.18212385 2.93228520 9.28416900 2.35294380 3.26130330 8.80558380 4.03673805 4.39921590 8.36265020 2.74968960 4.85418480 11.73253500 1.30802505 2.76300840 11.72758300 4.16568945 10.92995220 11.22882100 3.74999385 10.40263500 12.00495280 6.01440360 13.83247680 8.48792600 5.89865520 13.17555990 9.19172140 3.65878935 9.92467560 7.50293800 6.35988075 12.05268660 7.80035760 7.55341560 9.04475040 9.57002600 8.08065015 10.47266580 9.85006180 8.90520285 14.45887770 11.43143260 4.51278150 13.94921040 11.57664660 6.10305960 19.60769850 12.76460340 8.70165420 20.75277150 12.35998120 7.41757965 18.84667140 12.46843560 4.91417370 16.83456690 11.38052660 8.70636930 16.16949690 10.83910420 7.14743715 16.39800840 12.57704840 7.46026305 18.20927460 16.48429880 7.16235840 18.29435550 15.58600600 8.69696490 17.26945350 14.99272700 7.37612535 19.77365940 14.99897040 4.70519430 21.09795420 15.99524620 7.83773610 19.80149730 8.30283320 5.38261785 20.63141160 7.99547940 7.65579495 16.25435340 5.73733740 6.26945835 17.26319340 7.23328260 4.58254680 16.23750870 8.27846300 8.79508560 16.84067280 5.90319040 8.87632410 18.60749130 8.64073220 10.22846490 19.22136390 7.08769820 10.20304815 19.29561480 5.34324840 4.55167605 18.84368970 4.36518600 5.83370385 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2379 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447199E+04 (-0.4419286E+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 = 13799.13959822 -Hartree energ DENC = -19317.90719967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71673490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02356034 eigenvalues EBANDS = -1103.62401682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.19862914 eV energy without entropy = 1447.17506880 energy(sigma->0) = 1447.19077570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223083E+04 (-0.1145952E+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 = 13799.13959822 -Hartree energ DENC = -19317.90719967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71673490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03557076 eigenvalues EBANDS = -2326.71882013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.11583626 eV energy without entropy = 224.08026550 energy(sigma->0) = 224.10397934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871986E+03 (-0.5837614E+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 = 13799.13959822 -Hartree energ DENC = -19317.90719967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71673490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03414925 eigenvalues EBANDS = -2913.91598995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08275507 eV energy without entropy = -363.11690432 energy(sigma->0) = -363.09413815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042815E+02 (-0.7015309E+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 = 13799.13959822 -Hartree energ DENC = -19317.90719967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71673490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922958 eigenvalues EBANDS = -2984.34921790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51090270 eV energy without entropy = -433.55013228 energy(sigma->0) = -433.52397923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572363E+01 (-0.1569866E+01) number of electron 184.0000059 magnetization augmentation part 8.2864022 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -19317.90719967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71673490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939656 eigenvalues EBANDS = -2985.92174780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08326561 eV energy without entropy = -435.12266217 energy(sigma->0) = -435.09639780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598126E+02 (-0.1480730E+02) number of electron 184.0000044 magnetization augmentation part 6.3923329 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -19746.68701690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03088878 PAW double counting = 10120.68389414 -9975.19198006 entropy T*S EENTRO = 0.04863445 eigenvalues EBANDS = -2531.36773096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10200673 eV energy without entropy = -389.15064118 energy(sigma->0) = -389.11821821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3470916E+01 (-0.1358993E+01) number of electron 184.0000041 magnetization augmentation part 6.0996315 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -19889.48790037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.24864881 PAW double counting = 15011.88933381 -14867.11722150 entropy T*S EENTRO = 0.02762334 eigenvalues EBANDS = -2392.57287899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63109109 eV energy without entropy = -385.65871443 energy(sigma->0) = -385.64029887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478131E+01 (-0.2129844E+00) number of electron 184.0000042 magnetization augmentation part 6.1961217 magnetization Broyden mixing: rms(total) = 0.43342E+00 rms(broyden)= 0.43334E+00 rms(prec ) = 0.45302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 2.2737 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -19962.58072529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23548003 PAW double counting = 17225.47875839 -17080.91620174 entropy T*S EENTRO = 0.03955377 eigenvalues EBANDS = -2321.79112862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15295965 eV energy without entropy = -384.19251342 energy(sigma->0) = -384.16614424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5416646E+00 (-0.1757306E+00) number of electron 184.0000043 magnetization augmentation part 6.1678388 magnetization Broyden mixing: rms(total) = 0.13710E+00 rms(broyden)= 0.13694E+00 rms(prec ) = 0.15553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.2900 1.0825 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20045.41992673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44560892 PAW double counting = 18912.99405630 -18768.74077751 entropy T*S EENTRO = 0.02271744 eigenvalues EBANDS = -2242.29427732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61129508 eV energy without entropy = -383.63401252 energy(sigma->0) = -383.61886756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7270579E-01 (-0.2560861E-01) number of electron 184.0000042 magnetization augmentation part 6.1599591 magnetization Broyden mixing: rms(total) = 0.10275E+00 rms(broyden)= 0.10259E+00 rms(prec ) = 0.11959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1974 2.3082 1.0900 1.0341 0.7772 0.7772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20061.58523503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86444070 PAW double counting = 18972.63747133 -18828.35363627 entropy T*S EENTRO = 0.03464630 eigenvalues EBANDS = -2226.51758014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53858930 eV energy without entropy = -383.57323560 energy(sigma->0) = -383.55013806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1895751E-01 (-0.2870423E-01) number of electron 184.0000042 magnetization augmentation part 6.1551771 magnetization Broyden mixing: rms(total) = 0.99302E-01 rms(broyden)= 0.99114E-01 rms(prec ) = 0.11677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 2.2450 1.3278 1.0957 1.0957 0.9089 0.3821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20070.97419360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07871624 PAW double counting = 18996.11901113 -18851.80981498 entropy T*S EENTRO = 0.03923077 eigenvalues EBANDS = -2217.35388516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51963179 eV energy without entropy = -383.55886256 energy(sigma->0) = -383.53270871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2543384E-01 (-0.2399972E-01) number of electron 184.0000042 magnetization augmentation part 6.1590415 magnetization Broyden mixing: rms(total) = 0.93958E-01 rms(broyden)= 0.93684E-01 rms(prec ) = 0.10746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 2.1068 1.8183 1.0613 1.0613 0.7328 0.7328 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20085.22338880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29665309 PAW double counting = 18977.76602645 -18833.40017639 entropy T*S EENTRO = 0.04534431 eigenvalues EBANDS = -2203.35996043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49419795 eV energy without entropy = -383.53954226 energy(sigma->0) = -383.50931272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1750457E-01 (-0.1798435E-01) number of electron 184.0000042 magnetization augmentation part 6.1541024 magnetization Broyden mixing: rms(total) = 0.66419E-01 rms(broyden)= 0.66120E-01 rms(prec ) = 0.79167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1037 2.1273 2.1273 1.0938 1.0938 0.7590 0.7590 0.4347 0.4347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20094.58385581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47254718 PAW double counting = 18970.98250042 -18826.59554283 entropy T*S EENTRO = 0.04549451 eigenvalues EBANDS = -2194.17914067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47669338 eV energy without entropy = -383.52218790 energy(sigma->0) = -383.49185822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1185875E-01 (-0.1943340E-02) number of electron 184.0000042 magnetization augmentation part 6.1524559 magnetization Broyden mixing: rms(total) = 0.32588E-01 rms(broyden)= 0.32407E-01 rms(prec ) = 0.43620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2125 2.6283 2.6283 1.0960 1.0960 0.9032 0.9032 0.8572 0.4003 0.4003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20106.73200356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67574752 PAW double counting = 18964.84317849 -18820.42894575 entropy T*S EENTRO = 0.04360780 eigenvalues EBANDS = -2182.24772294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46483464 eV energy without entropy = -383.50844244 energy(sigma->0) = -383.47937057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2737780E-02 (-0.1395513E-02) number of electron 184.0000042 magnetization augmentation part 6.1502223 magnetization Broyden mixing: rms(total) = 0.19245E-01 rms(broyden)= 0.19197E-01 rms(prec ) = 0.26695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2143 2.9274 2.6060 1.1386 1.1386 1.0765 0.9168 0.9168 0.5977 0.4123 0.4123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20125.82911758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95464355 PAW double counting = 18939.89770228 -18795.44542841 entropy T*S EENTRO = 0.04480389 eigenvalues EBANDS = -2163.46600440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46209686 eV energy without entropy = -383.50690075 energy(sigma->0) = -383.47703149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5740414E-02 (-0.6041701E-03) number of electron 184.0000042 magnetization augmentation part 6.1487090 magnetization Broyden mixing: rms(total) = 0.19519E-01 rms(broyden)= 0.19503E-01 rms(prec ) = 0.24859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 3.3935 2.5479 1.1810 1.1810 0.9980 0.9980 0.9636 0.7505 0.7505 0.4054 0.4054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20133.13427271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03319732 PAW double counting = 18927.47613615 -18783.01832031 entropy T*S EENTRO = 0.04678029 eigenvalues EBANDS = -2156.25266183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46783727 eV energy without entropy = -383.51461756 energy(sigma->0) = -383.48343070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8085234E-02 (-0.2846512E-03) number of electron 184.0000042 magnetization augmentation part 6.1484014 magnetization Broyden mixing: rms(total) = 0.16002E-01 rms(broyden)= 0.15947E-01 rms(prec ) = 0.19823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2417 3.6855 2.5138 1.2451 1.2451 1.2083 1.0219 1.0219 0.7614 0.7614 0.6177 0.4091 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20140.61143401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08558726 PAW double counting = 18909.27223964 -18764.80539359 entropy T*S EENTRO = 0.04937111 eigenvalues EBANDS = -2148.84759673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47592251 eV energy without entropy = -383.52529362 energy(sigma->0) = -383.49237954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6728470E-02 (-0.2760055E-03) number of electron 184.0000042 magnetization augmentation part 6.1477562 magnetization Broyden mixing: rms(total) = 0.12367E-01 rms(broyden)= 0.12345E-01 rms(prec ) = 0.15396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 3.8116 2.5535 1.5603 1.4439 1.0608 1.0608 0.9968 0.9968 0.8485 0.8485 0.5983 0.4084 0.4084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20145.16241056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11752523 PAW double counting = 18905.61480982 -18761.14812559 entropy T*S EENTRO = 0.05091927 eigenvalues EBANDS = -2144.33667296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48265098 eV energy without entropy = -383.53357025 energy(sigma->0) = -383.49962407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.8455995E-02 (-0.4776990E-03) number of electron 184.0000042 magnetization augmentation part 6.1477888 magnetization Broyden mixing: rms(total) = 0.17009E-01 rms(broyden)= 0.16974E-01 rms(prec ) = 0.18970E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 4.0232 2.5116 1.8675 0.9821 0.9821 0.7731 0.7731 1.0805 1.0805 0.8803 0.7055 0.7055 0.4089 0.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20148.36958101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12243465 PAW double counting = 18906.53977580 -18762.07347533 entropy T*S EENTRO = 0.04933616 eigenvalues EBANDS = -2141.14090105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49110697 eV energy without entropy = -383.54044313 energy(sigma->0) = -383.50755236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1181588E-02 (-0.1655101E-03) number of electron 184.0000042 magnetization augmentation part 6.1480271 magnetization Broyden mixing: rms(total) = 0.90436E-02 rms(broyden)= 0.90230E-02 rms(prec ) = 0.10526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 4.4731 2.4980 2.3510 0.9924 0.9924 1.1034 1.1034 1.0936 0.8452 0.8452 0.7847 0.7847 0.4077 0.4077 0.4185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20149.68370040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13344119 PAW double counting = 18905.91481361 -18761.44791821 entropy T*S EENTRO = 0.05009965 eigenvalues EBANDS = -2139.84032821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49228856 eV energy without entropy = -383.54238821 energy(sigma->0) = -383.50898844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4848659E-02 (-0.6532094E-04) number of electron 184.0000042 magnetization augmentation part 6.1477505 magnetization Broyden mixing: rms(total) = 0.10119E-01 rms(broyden)= 0.10106E-01 rms(prec ) = 0.11522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 5.0461 2.6289 2.3873 1.3319 1.2031 1.2031 1.0170 1.0170 0.8292 0.8292 0.8577 0.8577 0.5978 0.4086 0.4086 0.4834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20151.99417246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14438402 PAW double counting = 18907.19570918 -18762.72901844 entropy T*S EENTRO = 0.05023391 eigenvalues EBANDS = -2137.54557725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49713722 eV energy without entropy = -383.54737113 energy(sigma->0) = -383.51388186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4587374E-02 (-0.5461530E-04) number of electron 184.0000042 magnetization augmentation part 6.1478523 magnetization Broyden mixing: rms(total) = 0.39895E-02 rms(broyden)= 0.39521E-02 rms(prec ) = 0.48753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 5.8469 2.8271 2.3832 1.3213 1.3213 1.3310 0.8802 0.8802 1.0663 1.0663 0.8694 0.8694 0.4086 0.4086 0.5765 0.5765 0.5208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20153.42546070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14357501 PAW double counting = 18908.15075768 -18763.68305164 entropy T*S EENTRO = 0.04991906 eigenvalues EBANDS = -2136.11876783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50172459 eV energy without entropy = -383.55164366 energy(sigma->0) = -383.51836428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4151493E-02 (-0.2490317E-04) number of electron 184.0000042 magnetization augmentation part 6.1475716 magnetization Broyden mixing: rms(total) = 0.58323E-02 rms(broyden)= 0.58263E-02 rms(prec ) = 0.65586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 6.2400 2.9041 2.4189 1.6080 1.1849 1.1849 1.2497 1.2497 0.8153 0.8153 0.9499 0.9499 0.7774 0.7774 0.4086 0.4086 0.5992 0.4800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20154.59145972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14305177 PAW double counting = 18909.58599554 -18765.11790651 entropy T*S EENTRO = 0.04971562 eigenvalues EBANDS = -2134.95657660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50587609 eV energy without entropy = -383.55559170 energy(sigma->0) = -383.52244796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3182761E-02 (-0.1979947E-04) number of electron 184.0000042 magnetization augmentation part 6.1476568 magnetization Broyden mixing: rms(total) = 0.29011E-02 rms(broyden)= 0.28846E-02 rms(prec ) = 0.33145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 6.9617 3.2931 2.3526 2.0710 1.2920 1.2920 1.2077 0.8042 0.8042 1.0380 1.0380 0.9065 0.9065 0.6864 0.6864 0.6353 0.4086 0.4086 0.4796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.13673199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14035071 PAW double counting = 18911.94641643 -18767.47761481 entropy T*S EENTRO = 0.04990702 eigenvalues EBANDS = -2134.41269002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50905885 eV energy without entropy = -383.55896587 energy(sigma->0) = -383.52569452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2046112E-02 (-0.1027298E-04) number of electron 184.0000042 magnetization augmentation part 6.1476407 magnetization Broyden mixing: rms(total) = 0.22973E-02 rms(broyden)= 0.22942E-02 rms(prec ) = 0.25813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 7.4540 3.3847 2.1667 2.1667 1.3417 1.3417 1.3248 1.2099 0.8395 0.8395 0.8916 0.8916 0.8184 0.8184 0.8890 0.7803 0.6444 0.4086 0.4086 0.4765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.52782928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13753416 PAW double counting = 18912.92696683 -18768.45770709 entropy T*S EENTRO = 0.04989636 eigenvalues EBANDS = -2134.02126977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51110496 eV energy without entropy = -383.56100132 energy(sigma->0) = -383.52773708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1108304E-02 (-0.5821699E-05) number of electron 184.0000042 magnetization augmentation part 6.1476406 magnetization Broyden mixing: rms(total) = 0.10754E-02 rms(broyden)= 0.10695E-02 rms(prec ) = 0.12804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 7.5895 3.6827 2.2647 2.2647 1.3611 1.3611 1.2955 1.2955 0.8328 0.8328 0.9729 0.9729 0.9579 0.8382 0.8382 0.7899 0.7899 0.6277 0.4086 0.4086 0.4780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.65525037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13519409 PAW double counting = 18912.08987844 -18767.62019532 entropy T*S EENTRO = 0.05002110 eigenvalues EBANDS = -2133.89316502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51221326 eV energy without entropy = -383.56223436 energy(sigma->0) = -383.52888696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9070161E-03 (-0.4086797E-05) number of electron 184.0000042 magnetization augmentation part 6.1476018 magnetization Broyden mixing: rms(total) = 0.13137E-02 rms(broyden)= 0.13121E-02 rms(prec ) = 0.14568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 7.8064 4.3884 2.4237 2.4237 2.1828 1.2989 1.2989 0.8505 0.8505 1.1402 1.0366 0.9790 0.9790 0.8046 0.8046 0.8180 0.8180 0.4086 0.4086 0.7414 0.6409 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.70636034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13353133 PAW double counting = 18912.42162340 -18767.95222093 entropy T*S EENTRO = 0.05005528 eigenvalues EBANDS = -2133.84105283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51312028 eV energy without entropy = -383.56317556 energy(sigma->0) = -383.52980537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5918373E-03 (-0.2603460E-05) number of electron 184.0000042 magnetization augmentation part 6.1475380 magnetization Broyden mixing: rms(total) = 0.69792E-03 rms(broyden)= 0.69526E-03 rms(prec ) = 0.78056E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5554 8.1630 4.8628 2.4895 2.4895 1.9826 1.3130 1.3130 1.3867 1.0932 1.0932 0.8547 0.8547 0.8402 0.8402 0.9760 0.9760 0.7918 0.7918 0.4086 0.4086 0.7241 0.6436 0.4779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.75318752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13265681 PAW double counting = 18912.53050765 -18768.06129249 entropy T*S EENTRO = 0.05002475 eigenvalues EBANDS = -2133.79372513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51371212 eV energy without entropy = -383.56373687 energy(sigma->0) = -383.53038703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2017632E-03 (-0.1099909E-05) number of electron 184.0000042 magnetization augmentation part 6.1475509 magnetization Broyden mixing: rms(total) = 0.40258E-03 rms(broyden)= 0.39949E-03 rms(prec ) = 0.45736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5676 8.2016 5.1402 2.6479 2.6479 1.7416 1.7416 1.3036 1.3036 1.1581 1.1581 1.2266 0.8568 0.8568 0.8433 0.8433 0.8051 0.8051 0.8188 0.8188 0.7714 0.4086 0.4086 0.6380 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.78017993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13217174 PAW double counting = 18912.48579243 -18768.01656032 entropy T*S EENTRO = 0.04997908 eigenvalues EBANDS = -2133.76642070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51391388 eV energy without entropy = -383.56389296 energy(sigma->0) = -383.53057358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1254175E-03 (-0.5635883E-06) number of electron 184.0000042 magnetization augmentation part 6.1475683 magnetization Broyden mixing: rms(total) = 0.27210E-03 rms(broyden)= 0.27139E-03 rms(prec ) = 0.31369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5963 8.4458 5.3425 2.8329 2.8329 2.0927 2.0927 1.2929 1.2929 1.1086 1.1086 0.8566 0.8566 1.0626 1.0626 0.8368 0.8368 0.8164 0.8164 0.8665 0.7617 0.7617 0.4086 0.4086 0.6355 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.80044272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13204717 PAW double counting = 18912.18568967 -18767.71647831 entropy T*S EENTRO = 0.05001750 eigenvalues EBANDS = -2133.74617641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51403930 eV energy without entropy = -383.56405679 energy(sigma->0) = -383.53071180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8649521E-04 (-0.3385666E-06) number of electron 184.0000042 magnetization augmentation part 6.1475735 magnetization Broyden mixing: rms(total) = 0.20067E-03 rms(broyden)= 0.20060E-03 rms(prec ) = 0.22401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6083 8.5437 5.8672 3.3133 2.3844 2.0788 2.0788 1.4301 1.4301 1.1118 1.1118 0.8557 0.8557 1.1228 1.1228 0.8360 0.8360 0.4086 0.4086 0.8252 0.8252 0.8151 0.8151 0.8615 0.7611 0.6378 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.82921825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13217943 PAW double counting = 18911.98838101 -18767.51922568 entropy T*S EENTRO = 0.05000856 eigenvalues EBANDS = -2133.71755469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51412579 eV energy without entropy = -383.56413435 energy(sigma->0) = -383.53079531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2664266E-04 (-0.1338530E-06) number of electron 184.0000042 magnetization augmentation part 6.1475713 magnetization Broyden mixing: rms(total) = 0.12349E-03 rms(broyden)= 0.12333E-03 rms(prec ) = 0.13999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6118 8.5793 6.0014 3.4461 2.3332 2.3332 1.6860 1.6860 1.5217 1.2009 1.2009 1.1980 1.1980 0.8561 0.8561 0.9682 0.9682 0.8198 0.8198 0.4086 0.4086 0.7966 0.7966 0.8046 0.7580 0.7580 0.6369 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.83277712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13224736 PAW double counting = 18912.05692087 -18767.58774892 entropy T*S EENTRO = 0.05000047 eigenvalues EBANDS = -2133.71409890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51415244 eV energy without entropy = -383.56415290 energy(sigma->0) = -383.53081926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2382788E-04 (-0.1053437E-06) number of electron 184.0000042 magnetization augmentation part 6.1475680 magnetization Broyden mixing: rms(total) = 0.13886E-03 rms(broyden)= 0.13860E-03 rms(prec ) = 0.15442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6451 8.7380 6.2490 3.7323 2.5749 2.3687 2.3687 1.4898 1.4898 1.1451 1.1451 1.1669 1.1669 0.8561 0.8561 1.1145 1.0442 1.0442 0.8289 0.8289 0.8163 0.8163 0.4086 0.4086 0.7757 0.7757 0.7397 0.6369 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.83741796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13231646 PAW double counting = 18912.12703764 -18767.65782840 entropy T*S EENTRO = 0.05000586 eigenvalues EBANDS = -2133.70959368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51417626 eV energy without entropy = -383.56418212 energy(sigma->0) = -383.53084488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1307477E-04 (-0.5856108E-07) number of electron 184.0000042 magnetization augmentation part 6.1475676 magnetization Broyden mixing: rms(total) = 0.11359E-03 rms(broyden)= 0.11355E-03 rms(prec ) = 0.12840E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6678 8.8239 6.4555 4.0441 2.5184 2.5184 2.5231 1.5966 1.5966 1.2033 1.2033 1.2706 1.2706 0.8561 0.8561 1.0952 1.0952 0.8251 0.8251 0.9599 0.8709 0.8709 0.8164 0.8164 0.4086 0.4086 0.7611 0.7611 0.6366 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.84043432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13226411 PAW double counting = 18912.12320344 -18767.65400563 entropy T*S EENTRO = 0.05000839 eigenvalues EBANDS = -2133.70652914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51418934 eV energy without entropy = -383.56419773 energy(sigma->0) = -383.53085880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7923325E-05 (-0.4777008E-07) number of electron 184.0000042 magnetization augmentation part 6.1475676 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.13959822 -Hartree energ DENC = -20155.84203177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13225075 PAW double counting = 18912.14213918 -18767.67294555 entropy T*S EENTRO = 0.05000047 eigenvalues EBANDS = -2133.70491415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51419726 eV energy without entropy = -383.56419773 energy(sigma->0) = -383.53086409 -------------------------------------------------------------------------------------------------------- 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 -57.5916 2 -57.4315 3 -57.9721 4 -57.6494 5 -57.5669 6 -58.0271 7 -93.0752 8 -93.5277 9 -93.0605 10 -92.7961 11 -92.7818 12 -93.1771 13 -93.5777 14 -93.1388 15 -92.8340 16 -92.8005 17 -79.3772 18 -79.7198 19 -80.4371 20 -80.2494 21 -79.4975 22 -79.8101 23 -80.5015 24 -80.2965 25 -71.9844 26 -72.2372 27 -72.2567 28 -71.9484 29 -72.1622 30 -72.3432 31 -41.7079 32 -41.6142 33 -43.4190 34 -41.2271 35 -41.1829 36 -41.2869 37 -41.7685 38 -41.8035 39 -41.7396 40 -44.7584 41 -44.6895 42 -39.7606 43 -39.7310 44 -39.6956 45 -39.7694 46 -39.7297 47 -39.8125 48 -42.9301 49 -42.9450 50 -42.9198 51 -42.9709 52 -41.7652 53 -41.6777 54 -43.5371 55 -41.3700 56 -41.3058 57 -41.4443 58 -41.8232 59 -41.8522 60 -41.7993 61 -44.8236 62 -44.7405 63 -39.9208 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 5064.04508 3576.52064 5158.56100 590.97694 -452.61692 1365.49766 Hartree 7062.22845 5704.32063 7389.29596 492.48755 -379.59938 1322.70750 E(xc) -723.79791 -724.01309 -723.83355 0.27767 -0.29909 -0.11517 Local -14118.23930-11269.70494-14514.83845 -1075.56045 810.51197 -2690.04617 n-local -65.32998 -63.02233 -64.66620 0.04222 -0.26915 -1.21579 augment 10.97625 10.20558 10.07342 -0.35619 1.46972 -0.06083 Kinetic 2746.00666 2741.78994 2721.27801 -7.67955 20.74430 3.30162 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3480061 -11.1408192 -11.3670615 0.1881882 -0.0585468 0.0688223 in kB -2.0201687 -1.9832853 -2.0235609 0.0335012 -0.0104225 0.0122517 external PRESSURE = -2.0090050 kB Pullay 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0.917E-04 -.137E-04 -.749E+02 0.569E+02 -.445E+02 0.806E+02 -.610E+02 0.460E+02 -.568E+01 0.413E+01 -.148E+01 0.820E-04 -.515E-04 -.328E-04 -.694E+02 0.113E+02 0.646E+02 0.746E+02 -.980E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.138E-03 -.323E-04 0.158E-03 -.343E+02 0.828E+02 -.330E+02 0.362E+02 -.882E+02 0.373E+02 -.194E+01 0.540E+01 -.430E+01 -.525E-04 0.174E-03 -.117E-03 ----------------------------------------------------------------------------------------------- 0.397E+02 -.588E+02 -.318E+02 0.256E-12 -.128E-12 -.284E-12 -.397E+02 0.588E+02 0.318E+02 0.807E-03 -.174E-02 -.357E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07640 10.58407 4.58435 -0.008279 0.001184 -0.009704 7.63374 7.97917 3.85291 0.000851 -0.004673 -0.001474 3.72772 9.15956 3.10380 0.000562 0.000460 0.001550 19.73047 12.73430 7.60524 0.000378 0.007332 0.003902 16.83197 11.57824 7.62389 0.000443 0.000007 -0.001634 18.23174 15.47584 7.60283 0.002810 -0.004066 -0.005196 7.69313 9.84266 3.95653 -0.001349 0.001372 0.005245 4.67494 10.75306 3.37000 0.000165 0.000577 -0.001491 10.43759 10.82711 5.09815 0.004140 0.018149 -0.003964 13.11339 9.53860 5.11106 0.010754 -0.005601 0.004778 10.86863 8.48566 6.96494 0.001242 -0.003902 -0.003174 18.54629 11.45641 6.88781 -0.005518 0.003793 0.002542 19.65967 14.46702 6.93144 0.000805 -0.006230 -0.003199 19.45653 8.40457 6.83386 -0.005856 -0.004445 0.003316 17.50789 6.37718 5.77678 -0.003024 0.002293 0.003254 17.35508 7.29233 8.70190 0.001849 -0.000953 -0.010994 8.07022 10.50428 2.48895 -0.001475 -0.006134 -0.008138 8.89391 10.24670 5.01990 0.004239 -0.001594 -0.004348 5.40883 11.26787 1.95455 -0.002815 0.003500 -0.004218 3.61533 11.97577 3.77644 -0.005551 -0.004351 0.007688 18.47913 11.62110 5.24281 -0.004131 -0.006265 0.005580 19.14009 9.96201 7.25283 -0.000400 0.009791 0.003730 19.53774 14.24920 5.27412 0.001942 0.003608 0.005266 21.08672 15.29677 7.16623 -0.001877 0.004060 -0.002128 11.48062 9.57046 5.72437 0.005384 0.006008 -0.006059 9.99324 9.24084 8.24565 0.004725 -0.000307 0.005511 13.77403 11.13288 5.20447 0.007473 -0.013062 -0.019132 18.09523 7.36116 7.10458 -0.002242 -0.001485 0.000614 18.40992 7.66832 10.00648 -0.002836 0.007322 0.006854 18.55819 5.12268 5.21675 -0.006064 -0.003578 0.008461 5.72648 10.01217 5.46105 0.003578 0.002180 0.002840 6.31117 11.60123 4.94592 0.003139 -0.001986 -0.002289 7.30527 10.90888 2.02802 0.002652 -0.005505 0.003223 7.47901 7.51899 4.84045 -0.002793 0.000424 -0.002874 8.58552 7.59869 3.45145 -0.005874 -0.003617 0.000836 6.83027 7.63846 3.18212 -0.000043 -0.004552 0.001119 2.93229 9.28417 2.35294 0.000900 0.002158 0.000968 3.26130 8.80558 4.03674 -0.002562 0.000803 -0.000382 4.39922 8.36265 2.74969 -0.004906 0.000257 0.001069 4.85418 11.73254 1.30803 -0.000478 -0.000508 0.002430 2.76301 11.72758 4.16569 0.010077 -0.000867 -0.003278 10.92995 11.22882 3.74999 -0.000925 -0.004657 0.013250 10.40264 12.00495 6.01440 -0.002942 -0.012187 -0.007845 13.83248 8.48793 5.89866 -0.004578 0.006320 -0.006104 13.17556 9.19172 3.65879 -0.000731 0.004615 0.007834 9.92468 7.50294 6.35988 0.000054 -0.001687 -0.002305 12.05269 7.80036 7.55342 0.001646 -0.001227 0.002292 9.04475 9.57003 8.08065 -0.005639 -0.002165 -0.003105 10.47267 9.85006 8.90520 -0.006476 -0.001126 -0.003401 14.45888 11.43143 4.51278 -0.008352 -0.003880 0.016311 13.94921 11.57665 6.10306 0.007379 0.002375 0.002917 19.60770 12.76460 8.70165 0.002902 0.004403 -0.001432 20.75277 12.35998 7.41758 0.001270 0.002263 -0.001667 18.84667 12.46844 4.91417 0.003621 0.001556 0.001886 16.83457 11.38053 8.70637 0.000826 0.000832 0.001162 16.16950 10.83910 7.14744 0.004174 -0.000401 0.003659 16.39801 12.57705 7.46026 0.001994 -0.004276 -0.000999 18.20927 16.48430 7.16236 -0.003176 0.009148 -0.003176 18.29436 15.58601 8.69696 0.002957 0.001258 -0.001393 17.26945 14.99273 7.37613 -0.002507 0.001664 -0.000915 19.77366 14.99897 4.70519 0.004267 -0.001253 -0.001006 21.09795 15.99525 7.83774 -0.001109 0.006916 0.006706 19.80150 8.30283 5.38262 0.003583 0.001866 -0.000883 20.63141 7.99548 7.65579 0.003854 -0.001466 0.004250 16.25435 5.73734 6.26946 0.001712 0.005983 0.000514 17.26319 7.23328 4.58255 0.000016 0.004833 -0.000515 16.23751 8.27846 8.79509 -0.003805 -0.006082 0.001498 16.84067 5.90319 8.87632 0.002801 -0.008123 -0.000167 18.60749 8.64073 10.22846 -0.002880 0.001715 -0.001284 19.22136 7.08770 10.20305 0.005687 -0.004657 0.002597 19.29561 5.34325 4.55168 0.000635 0.000918 -0.006895 18.84369 4.36519 5.83370 -0.006292 0.004926 -0.008880 ----------------------------------------------------------------------------------- total drift: -0.001465 -0.022400 -0.001806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5141972620 eV energy without entropy= -383.5641977332 energy(sigma->0) = -383.53086409 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.504 0.017 2.193 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.959 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 719.846 User time (sec): 642.769 System time (sec): 77.077 Elapsed time (sec): 721.402 Maximum memory used (kb): 1303344. Average memory used (kb): N/A Minor page faults: 403207 Major page faults: 0 Voluntary context switches: 14511