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 02:47:53 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 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 1.10 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 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.712 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 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202513450 0.529198730 0.305642690 0.254474470 0.399005550 0.256831630 0.124266690 0.457968230 0.206920010 0.657679440 0.636668690 0.507018620 0.561077140 0.578924530 0.508200580 0.607737850 0.773758950 0.506883170 0.256436330 0.492188890 0.263822090 0.155815610 0.537666500 0.224667390 0.347909030 0.541368850 0.339885720 0.437098280 0.476932540 0.340712000 0.362280540 0.424295400 0.464300520 0.618195120 0.572807190 0.459131830 0.655306730 0.723294460 0.462126680 0.648527770 0.420206750 0.455533890 0.583606450 0.318816450 0.385098420 0.578502510 0.364654670 0.580117900 0.269030380 0.525313510 0.166029150 0.296441430 0.512393730 0.334732330 0.180314590 0.563436700 0.130343190 0.120487580 0.598811340 0.251655570 0.615954680 0.581062030 0.349477470 0.637944010 0.498074680 0.483450980 0.651138170 0.712496250 0.351653110 0.702912550 0.764726550 0.477791940 0.382667150 0.478514070 0.381563720 0.333129670 0.462073640 0.549714650 0.459091440 0.556646290 0.346911310 0.603172910 0.368016950 0.473604450 0.613685150 0.383427950 0.667074520 0.618635730 0.256107850 0.347810720 0.190890360 0.500580080 0.364114530 0.210357880 0.580039220 0.329799740 0.243508460 0.545429830 0.135263950 0.249317470 0.376009670 0.322667980 0.286193600 0.379974010 0.230068620 0.227694870 0.381920690 0.212137740 0.097751190 0.464172180 0.156866380 0.108731560 0.440239690 0.269108380 0.146668700 0.418156470 0.183307890 0.161821440 0.586607670 0.087193510 0.092094080 0.586438080 0.277676510 0.364306190 0.561400040 0.250002650 0.346765820 0.600245800 0.400953070 0.461087910 0.424472440 0.393261110 0.439189610 0.459605550 0.243914870 0.330797760 0.375136800 0.424040200 0.401743050 0.390029830 0.503603860 0.301511070 0.478555370 0.538773000 0.349119870 0.492492310 0.593711650 0.481934060 0.571589530 0.300874560 0.464934760 0.578829560 0.406828960 0.653569520 0.638194850 0.580101100 0.691752240 0.617908510 0.494550850 0.628221850 0.623437910 0.327616940 0.561206070 0.568995990 0.580360480 0.538994550 0.541981010 0.476418820 0.546632150 0.628879740 0.497332890 0.606984390 0.824184720 0.477493500 0.609802820 0.779272810 0.579824590 0.575672450 0.749597810 0.491711550 0.659081960 0.749936340 0.313712110 0.703282540 0.799720350 0.522481270 0.660046850 0.415121400 0.358780920 0.687702550 0.399779150 0.510331820 0.541825880 0.286804550 0.417964630 0.575447030 0.361639600 0.305514410 0.541283540 0.414015660 0.586310470 0.561319280 0.295216500 0.591784400 0.620274660 0.432028410 0.681955890 0.640720630 0.354360290 0.680176010 0.643235160 0.267154390 0.303512120 0.628169180 0.218290240 0.388997960 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) 0.20251345 0.52919873 0.30564269 0.25447447 0.39900555 0.25683163 0.12426669 0.45796823 0.20692001 0.65767944 0.63666869 0.50701862 0.56107714 0.57892453 0.50820058 0.60773785 0.77375895 0.50688317 0.25643633 0.49218889 0.26382209 0.15581561 0.53766650 0.22466739 0.34790903 0.54136885 0.33988572 0.43709828 0.47693254 0.34071200 0.36228054 0.42429540 0.46430052 0.61819512 0.57280719 0.45913183 0.65530673 0.72329446 0.46212668 0.64852777 0.42020675 0.45553389 0.58360645 0.31881645 0.38509842 0.57850251 0.36465467 0.58011790 0.26903038 0.52531351 0.16602915 0.29644143 0.51239373 0.33473233 0.18031459 0.56343670 0.13034319 0.12048758 0.59881134 0.25165557 0.61595468 0.58106203 0.34947747 0.63794401 0.49807468 0.48345098 0.65113817 0.71249625 0.35165311 0.70291255 0.76472655 0.47779194 0.38266715 0.47851407 0.38156372 0.33312967 0.46207364 0.54971465 0.45909144 0.55664629 0.34691131 0.60317291 0.36801695 0.47360445 0.61368515 0.38342795 0.66707452 0.61863573 0.25610785 0.34781072 0.19089036 0.50058008 0.36411453 0.21035788 0.58003922 0.32979974 0.24350846 0.54542983 0.13526395 0.24931747 0.37600967 0.32266798 0.28619360 0.37997401 0.23006862 0.22769487 0.38192069 0.21213774 0.09775119 0.46417218 0.15686638 0.10873156 0.44023969 0.26910838 0.14666870 0.41815647 0.18330789 0.16182144 0.58660767 0.08719351 0.09209408 0.58643808 0.27767651 0.36430619 0.56140004 0.25000265 0.34676582 0.60024580 0.40095307 0.46108791 0.42447244 0.39326111 0.43918961 0.45960555 0.24391487 0.33079776 0.37513680 0.42404020 0.40174305 0.39002983 0.50360386 0.30151107 0.47855537 0.53877300 0.34911987 0.49249231 0.59371165 0.48193406 0.57158953 0.30087456 0.46493476 0.57882956 0.40682896 0.65356952 0.63819485 0.58010110 0.69175224 0.61790851 0.49455085 0.62822185 0.62343791 0.32761694 0.56120607 0.56899599 0.58036048 0.53899455 0.54198101 0.47641882 0.54663215 0.62887974 0.49733289 0.60698439 0.82418472 0.47749350 0.60980282 0.77927281 0.57982459 0.57567245 0.74959781 0.49171155 0.65908196 0.74993634 0.31371211 0.70328254 0.79972035 0.52248127 0.66004685 0.41512140 0.35878092 0.68770255 0.39977915 0.51033182 0.54182588 0.28680455 0.41796463 0.57544703 0.36163960 0.30551441 0.54128354 0.41401566 0.58631047 0.56131928 0.29521650 0.59178440 0.62027466 0.43202841 0.68195589 0.64072063 0.35436029 0.68017601 0.64323516 0.26715439 0.30351212 0.62816918 0.21829024 0.38899796 position of ions in cartesian coordinates (Angst): 6.07540350 10.58397460 4.58464035 7.63423410 7.98011100 3.85247445 3.72800070 9.15936460 3.10380015 19.73038320 12.73337380 7.60527930 16.83231420 11.57849060 7.62300870 18.23213550 15.47517900 7.60324755 7.69308990 9.84377780 3.95733135 4.67446830 10.75333000 3.37001085 10.43727090 10.82737700 5.09828580 13.11294840 9.53865080 5.11068000 10.86841620 8.48590800 6.96450780 18.54585360 11.45614380 6.88697745 19.65920190 14.46588920 6.93190020 19.45583310 8.40413500 6.83300835 17.50819350 6.37632900 5.77647630 17.35507530 7.29309340 8.70176850 8.07091140 10.50627020 2.49043725 8.89324290 10.24787460 5.02098495 5.40943770 11.26873400 1.95514785 3.61462740 11.97622680 3.77483355 18.47864040 11.62124060 5.24216205 19.13832030 9.96149360 7.25176470 19.53414510 14.24992500 5.27479665 21.08737650 15.29453100 7.16687910 11.48001450 9.57028140 5.72345580 9.99389010 9.24147280 8.24571975 13.77274320 11.13292580 5.20366965 18.09518730 7.36033900 7.10406675 18.41055450 7.66855900 10.00611780 18.55907190 5.12215700 5.21716080 5.72671080 10.01160160 5.46171795 6.31073640 11.60078440 4.94699610 7.30525380 10.90859660 2.02895925 7.47952410 7.52019340 4.84001970 8.58580800 7.59948020 3.45102930 6.83084610 7.63841380 3.18206610 2.93253570 9.28344360 2.35299570 3.26194680 8.80479380 4.03662570 4.40006100 8.36312940 2.74961835 4.85464320 11.73215340 1.30790265 2.76282240 11.72876160 4.16514765 10.92918570 11.22800080 3.75003975 10.40297460 12.00491600 6.01429605 13.83263730 8.48944880 5.89891665 13.17568830 9.19211100 3.65872305 9.92393280 7.50273600 6.36060300 12.05229150 7.80059660 7.55405790 9.04533210 9.57110740 8.08159500 10.47359610 9.84984620 8.90567475 14.45802180 11.43179060 4.51311840 13.94804280 11.57659120 6.10243440 19.60708560 12.76389700 8.70151650 20.75256720 12.35817020 7.41826275 18.84665550 12.46875820 4.91425410 16.83618210 11.37991980 8.70540720 16.16983650 10.83962020 7.14628230 16.39896450 12.57759480 7.45999335 18.20953170 16.48369440 7.16240250 18.29408460 15.58545620 8.69736885 17.27017350 14.99195620 7.37567325 19.77245880 14.99872680 4.70568165 21.09847620 15.99440700 7.83721905 19.80140550 8.30242800 5.38171380 20.63107650 7.99558300 7.65497730 16.25477640 5.73609100 6.26946945 17.26341090 7.23279200 4.58271615 16.23850620 8.28031320 8.79465705 16.83957840 5.90433000 8.87676600 18.60823980 8.64056820 10.22933835 19.22161890 7.08720580 10.20264015 19.29705480 5.34308780 4.55268180 18.84507540 4.36580480 5.83496940 -------------------------------------------------------------------------------------------------------- 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 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. 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 2376 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) : 0.1447258E+04 (-0.4419366E+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 = 13800.89480154 -Hartree energ DENC = -19319.53893494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72454645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02380108 eigenvalues EBANDS = -1103.69649210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.25767422 eV energy without entropy = 1447.23387314 energy(sigma->0) = 1447.24974053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223107E+04 (-0.1145956E+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 = 13800.89480154 -Hartree energ DENC = -19319.53893494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72454645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03574889 eigenvalues EBANDS = -2326.81538272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.15073141 eV energy without entropy = 224.11498252 energy(sigma->0) = 224.13881511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872411E+03 (-0.5838069E+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 = 13800.89480154 -Hartree energ DENC = -19319.53893494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72454645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03447737 eigenvalues EBANDS = -2914.05521171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09036911 eV energy without entropy = -363.12484647 energy(sigma->0) = -363.10186156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042761E+02 (-0.7015231E+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 = 13800.89480154 -Hartree energ DENC = -19319.53893494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72454645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922140 eigenvalues EBANDS = -2984.48756788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51798125 eV energy without entropy = -433.55720264 energy(sigma->0) = -433.53105505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572062E+01 (-0.1569566E+01) number of electron 184.0000061 magnetization augmentation part 8.2866115 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -19319.53893494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72454645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940977 eigenvalues EBANDS = -2986.05981798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09004298 eV energy without entropy = -435.12945274 energy(sigma->0) = -435.10317957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598751E+02 (-0.1480769E+02) number of electron 184.0000046 magnetization augmentation part 6.3926055 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -19748.35617944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03989095 PAW double counting = 10121.75898247 -9976.26786585 entropy T*S EENTRO = 0.04845667 eigenvalues EBANDS = -2531.46232692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10253499 eV energy without entropy = -389.15099166 energy(sigma->0) = -389.11868721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472537E+01 (-0.1356102E+01) number of electron 184.0000043 magnetization augmentation part 6.0998354 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -19891.18866637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25994884 PAW double counting = 15014.95591779 -14870.18520034 entropy T*S EENTRO = 0.02787132 eigenvalues EBANDS = -2392.63637633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62999796 eV energy without entropy = -385.65786928 energy(sigma->0) = -385.63928840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477785E+01 (-0.2120751E+00) number of electron 184.0000044 magnetization augmentation part 6.1964913 magnetization Broyden mixing: rms(total) = 0.43306E+00 rms(broyden)= 0.43298E+00 rms(prec ) = 0.45266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 2.2738 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -19964.30202553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24802198 PAW double counting = 17230.08232364 -17085.52127783 entropy T*S EENTRO = 0.03990072 eigenvalues EBANDS = -2321.83566356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15221344 eV energy without entropy = -384.19211416 energy(sigma->0) = -384.16551368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5421491E+00 (-0.1740002E+00) number of electron 184.0000044 magnetization augmentation part 6.1679443 magnetization Broyden mixing: rms(total) = 0.13738E+00 rms(broyden)= 0.13721E+00 rms(prec ) = 0.15592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 2.2901 1.0825 0.9260 0.9260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20047.13527103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45737064 PAW double counting = 18916.88696276 -18772.63524644 entropy T*S EENTRO = 0.02361777 eigenvalues EBANDS = -2242.34400519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61006437 eV energy without entropy = -383.63368214 energy(sigma->0) = -383.61793696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7005070E-01 (-0.2855296E-01) number of electron 184.0000044 magnetization augmentation part 6.1600890 magnetization Broyden mixing: rms(total) = 0.10496E+00 rms(broyden)= 0.10477E+00 rms(prec ) = 0.12185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 2.3081 1.0828 1.0389 0.7608 0.7608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20063.29107264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87533087 PAW double counting = 18976.47027748 -18832.18789887 entropy T*S EENTRO = 0.03435596 eigenvalues EBANDS = -2226.57751360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54001367 eV energy without entropy = -383.57436963 energy(sigma->0) = -383.55146566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2040597E-01 (-0.2884667E-01) number of electron 184.0000044 magnetization augmentation part 6.1553686 magnetization Broyden mixing: rms(total) = 0.99428E-01 rms(broyden)= 0.99230E-01 rms(prec ) = 0.11691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1738 2.2437 1.3269 1.0932 1.0932 0.9090 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20072.32151276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08303800 PAW double counting = 18999.40672987 -18855.10024398 entropy T*S EENTRO = 0.03927655 eigenvalues EBANDS = -2217.76340252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51960770 eV energy without entropy = -383.55888425 energy(sigma->0) = -383.53269989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2651510E-01 (-0.2267558E-01) number of electron 184.0000044 magnetization augmentation part 6.1591831 magnetization Broyden mixing: rms(total) = 0.91651E-01 rms(broyden)= 0.91382E-01 rms(prec ) = 0.10517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1243 2.0942 1.8435 1.0619 1.0619 0.7386 0.7386 0.3313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20086.80883947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30501571 PAW double counting = 18980.41786887 -18836.05351045 entropy T*S EENTRO = 0.04558677 eigenvalues EBANDS = -2203.53572116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49309261 eV energy without entropy = -383.53867937 energy(sigma->0) = -383.50828819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1638319E-01 (-0.1829176E-01) number of electron 184.0000044 magnetization augmentation part 6.1541506 magnetization Broyden mixing: rms(total) = 0.67982E-01 rms(broyden)= 0.67687E-01 rms(prec ) = 0.80771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 2.1422 2.1422 1.0951 1.0951 0.7576 0.7576 0.4401 0.4401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20096.57254721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48912564 PAW double counting = 18974.13133497 -18829.74491488 entropy T*S EENTRO = 0.04561192 eigenvalues EBANDS = -2193.96182699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47670942 eV energy without entropy = -383.52232134 energy(sigma->0) = -383.49191339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1262394E-01 (-0.2203851E-02) number of electron 184.0000044 magnetization augmentation part 6.1524559 magnetization Broyden mixing: rms(total) = 0.31145E-01 rms(broyden)= 0.30937E-01 rms(prec ) = 0.42180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2145 2.6351 2.6351 1.1025 1.1025 0.8896 0.8896 0.8748 0.4006 0.4006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20109.04588780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69819706 PAW double counting = 18968.34347159 -18823.92929042 entropy T*S EENTRO = 0.04369907 eigenvalues EBANDS = -2181.71078212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46408548 eV energy without entropy = -383.50778455 energy(sigma->0) = -383.47865184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2258139E-02 (-0.1293195E-02) number of electron 184.0000044 magnetization augmentation part 6.1503846 magnetization Broyden mixing: rms(total) = 0.18916E-01 rms(broyden)= 0.18886E-01 rms(prec ) = 0.26324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2220 2.9475 2.6029 1.1455 1.1455 1.0793 0.9314 0.9314 0.6083 0.4141 0.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20127.76584918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96949038 PAW double counting = 18943.89793635 -18799.44659092 entropy T*S EENTRO = 0.04499462 eigenvalues EBANDS = -2163.29831573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46182734 eV energy without entropy = -383.50682196 energy(sigma->0) = -383.47682555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6320594E-02 (-0.6047992E-03) number of electron 184.0000044 magnetization augmentation part 6.1488404 magnetization Broyden mixing: rms(total) = 0.19368E-01 rms(broyden)= 0.19355E-01 rms(prec ) = 0.24578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 3.4316 2.5446 1.2040 1.2040 1.0091 1.0091 0.9785 0.7524 0.7524 0.4056 0.4056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20135.43112578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04897877 PAW double counting = 18930.01948854 -18785.56259637 entropy T*S EENTRO = 0.04716864 eigenvalues EBANDS = -2155.72656887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46814794 eV energy without entropy = -383.51531658 energy(sigma->0) = -383.48387082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8169701E-02 (-0.2898276E-03) number of electron 184.0000044 magnetization augmentation part 6.1484989 magnetization Broyden mixing: rms(total) = 0.16844E-01 rms(broyden)= 0.16783E-01 rms(prec ) = 0.20514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 3.6609 2.5145 1.2491 1.2491 1.2162 1.0248 1.0248 0.7403 0.7403 0.6406 0.4096 0.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20142.90576189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10091205 PAW double counting = 18912.25759199 -18767.79212252 entropy T*S EENTRO = 0.04981443 eigenvalues EBANDS = -2148.32325884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47631764 eV energy without entropy = -383.52613207 energy(sigma->0) = -383.49292245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6198483E-02 (-0.2644738E-03) number of electron 184.0000044 magnetization augmentation part 6.1479437 magnetization Broyden mixing: rms(total) = 0.12429E-01 rms(broyden)= 0.12410E-01 rms(prec ) = 0.15406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 3.7777 2.5823 1.7394 1.3888 1.1176 1.1176 0.9983 0.9983 0.8404 0.8404 0.6101 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20146.87823721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12818946 PAW double counting = 18910.14730932 -18765.68244794 entropy T*S EENTRO = 0.05091182 eigenvalues EBANDS = -2144.38474871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48251612 eV energy without entropy = -383.53342794 energy(sigma->0) = -383.49948673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.9425705E-02 (-0.5182169E-03) number of electron 184.0000044 magnetization augmentation part 6.1479258 magnetization Broyden mixing: rms(total) = 0.19475E-01 rms(broyden)= 0.19429E-01 rms(prec ) = 0.21519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2258 3.9991 2.5029 1.8602 1.1138 1.1138 0.9943 0.9943 0.7442 0.7442 0.7976 0.7976 0.6808 0.4090 0.4090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20150.42334977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13377234 PAW double counting = 18911.83281579 -18767.36839451 entropy T*S EENTRO = 0.04905477 eigenvalues EBANDS = -2140.85234758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49194183 eV energy without entropy = -383.54099659 energy(sigma->0) = -383.50829341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5359318E-03 (-0.2696586E-03) number of electron 184.0000044 magnetization augmentation part 6.1482780 magnetization Broyden mixing: rms(total) = 0.87283E-02 rms(broyden)= 0.86868E-02 rms(prec ) = 0.10348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 4.5087 2.4309 2.4309 0.9910 0.9910 1.1108 1.1108 1.0808 0.8401 0.8401 0.7940 0.7940 0.4078 0.4078 0.3790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20151.17682879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14432603 PAW double counting = 18910.49778242 -18766.03248370 entropy T*S EENTRO = 0.05020736 eigenvalues EBANDS = -2140.11091634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49140589 eV energy without entropy = -383.54161325 energy(sigma->0) = -383.50814168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5447213E-02 (-0.6548551E-04) number of electron 184.0000044 magnetization augmentation part 6.1479514 magnetization Broyden mixing: rms(total) = 0.10518E-01 rms(broyden)= 0.10508E-01 rms(prec ) = 0.11956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 5.0373 2.6171 2.3814 1.3507 1.2049 1.2049 1.0163 1.0163 0.8177 0.8177 0.8563 0.8563 0.6182 0.4088 0.4088 0.4394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20153.77181301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15655178 PAW double counting = 18911.83561211 -18767.37037303 entropy T*S EENTRO = 0.05023255 eigenvalues EBANDS = -2137.53357064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49685311 eV energy without entropy = -383.54708566 energy(sigma->0) = -383.51359729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4646878E-02 (-0.5996580E-04) number of electron 184.0000044 magnetization augmentation part 6.1480459 magnetization Broyden mixing: rms(total) = 0.40256E-02 rms(broyden)= 0.39827E-02 rms(prec ) = 0.48943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 5.7829 2.8580 2.3706 1.3265 1.3265 1.3663 1.0608 1.0608 0.8684 0.8684 0.8620 0.8620 0.5886 0.5886 0.4088 0.4088 0.4599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20155.15722413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15504797 PAW double counting = 18912.75295015 -18768.28673040 entropy T*S EENTRO = 0.04989138 eigenvalues EBANDS = -2136.15194209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50149998 eV energy without entropy = -383.55139137 energy(sigma->0) = -383.51813045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4275005E-02 (-0.2654994E-04) number of electron 184.0000044 magnetization augmentation part 6.1477458 magnetization Broyden mixing: rms(total) = 0.65331E-02 rms(broyden)= 0.65255E-02 rms(prec ) = 0.73157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 6.2214 2.8891 2.4198 1.6875 1.1861 1.1861 1.2305 1.2305 0.8015 0.8015 0.9468 0.9468 0.7745 0.7745 0.6211 0.4088 0.4088 0.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20156.29216056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15353121 PAW double counting = 18914.37393221 -18769.90751722 entropy T*S EENTRO = 0.04963756 eigenvalues EBANDS = -2135.01970533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50577499 eV energy without entropy = -383.55541255 energy(sigma->0) = -383.52232084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2985833E-02 (-0.1848132E-04) number of electron 184.0000044 magnetization augmentation part 6.1478486 magnetization Broyden mixing: rms(total) = 0.32489E-02 rms(broyden)= 0.32326E-02 rms(prec ) = 0.36667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 6.8990 3.2631 2.2516 2.2516 1.3044 1.3044 1.2270 0.8002 0.8002 1.0412 1.0412 0.8998 0.8998 0.6740 0.6740 0.6474 0.4088 0.4088 0.4354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20156.85015605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15151302 PAW double counting = 18916.53747204 -18772.07016300 entropy T*S EENTRO = 0.04985519 eigenvalues EBANDS = -2134.46378915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50876082 eV energy without entropy = -383.55861601 energy(sigma->0) = -383.52537922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2096392E-02 (-0.1150956E-04) number of electron 184.0000044 magnetization augmentation part 6.1478716 magnetization Broyden mixing: rms(total) = 0.22074E-02 rms(broyden)= 0.22027E-02 rms(prec ) = 0.24850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 7.4540 3.3609 2.2501 2.2501 1.3424 1.3424 1.2980 1.1232 0.8167 0.8167 0.8923 0.8923 0.8294 0.8294 0.8891 0.7118 0.7118 0.4088 0.4088 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.22465282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14844704 PAW double counting = 18917.36108332 -18772.89316927 entropy T*S EENTRO = 0.04991515 eigenvalues EBANDS = -2134.08898777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51085721 eV energy without entropy = -383.56077236 energy(sigma->0) = -383.52749560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1032746E-02 (-0.4917266E-05) number of electron 184.0000044 magnetization augmentation part 6.1478251 magnetization Broyden mixing: rms(total) = 0.11844E-02 rms(broyden)= 0.11786E-02 rms(prec ) = 0.13824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 7.5397 3.7056 2.3595 2.3595 1.3378 1.3378 1.2210 1.2210 1.1372 1.0083 1.0083 0.8079 0.8079 0.8305 0.8305 0.7418 0.7418 0.6504 0.4088 0.4088 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.36020903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14638938 PAW double counting = 18916.52560223 -18772.05736155 entropy T*S EENTRO = 0.05001545 eigenvalues EBANDS = -2133.95283358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51188996 eV energy without entropy = -383.56190541 energy(sigma->0) = -383.52856178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9736019E-03 (-0.4390339E-05) number of electron 184.0000044 magnetization augmentation part 6.1477994 magnetization Broyden mixing: rms(total) = 0.13379E-02 rms(broyden)= 0.13366E-02 rms(prec ) = 0.14772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 7.7735 4.2579 2.4270 2.4270 2.3026 1.2928 1.2928 0.8249 0.8249 1.0859 1.0859 0.9538 0.9538 0.7948 0.7948 0.7957 0.7957 0.7968 0.6685 0.4088 0.4088 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.41076007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14451163 PAW double counting = 18916.91197458 -18772.44401168 entropy T*S EENTRO = 0.05005404 eigenvalues EBANDS = -2133.90113920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51286356 eV energy without entropy = -383.56291761 energy(sigma->0) = -383.52954824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5441268E-03 (-0.2469811E-05) number of electron 184.0000044 magnetization augmentation part 6.1477288 magnetization Broyden mixing: rms(total) = 0.65897E-03 rms(broyden)= 0.65557E-03 rms(prec ) = 0.74720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 8.1514 4.7679 2.4076 2.4076 2.1235 1.4685 1.2828 1.2828 1.1142 1.1142 0.8221 0.8221 0.8422 0.8422 0.9651 0.9651 0.7854 0.7854 0.7284 0.6816 0.4088 0.4088 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.46716484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14392447 PAW double counting = 18916.96077980 -18772.49307676 entropy T*S EENTRO = 0.04999740 eigenvalues EBANDS = -2133.84437488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51340769 eV energy without entropy = -383.56340508 energy(sigma->0) = -383.53007349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2216637E-03 (-0.1138892E-05) number of electron 184.0000044 magnetization augmentation part 6.1477523 magnetization Broyden mixing: rms(total) = 0.52861E-03 rms(broyden)= 0.52610E-03 rms(prec ) = 0.58829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 8.2426 5.0173 2.5521 2.5521 1.9625 1.9625 1.1808 1.1808 1.2730 1.2730 0.8273 0.8273 0.8373 0.8373 1.0620 0.8057 0.8057 0.8951 0.7952 0.7952 0.6684 0.4088 0.4088 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.49162305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14319566 PAW double counting = 18916.91366528 -18772.44591974 entropy T*S EENTRO = 0.04995996 eigenvalues EBANDS = -2133.81941459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51362935 eV energy without entropy = -383.56358931 energy(sigma->0) = -383.53028267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1339376E-03 (-0.6157387E-06) number of electron 184.0000044 magnetization augmentation part 6.1477651 magnetization Broyden mixing: rms(total) = 0.27620E-03 rms(broyden)= 0.27513E-03 rms(prec ) = 0.31246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 8.4409 5.2654 2.8352 2.8352 2.0712 2.0712 1.3050 1.3050 1.0951 1.0951 0.8263 0.8263 0.8361 0.8361 1.0613 1.0613 0.7901 0.7901 0.8612 0.8612 0.8365 0.6664 0.4088 0.4088 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.51981722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14322687 PAW double counting = 18916.62206946 -18772.15434218 entropy T*S EENTRO = 0.05000054 eigenvalues EBANDS = -2133.79140789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51376329 eV energy without entropy = -383.56376383 energy(sigma->0) = -383.53043014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8459574E-04 (-0.4490491E-06) number of electron 184.0000044 magnetization augmentation part 6.1477825 magnetization Broyden mixing: rms(total) = 0.28919E-03 rms(broyden)= 0.28843E-03 rms(prec ) = 0.31868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5931 8.4088 5.7296 3.2055 2.4051 2.0153 1.8956 1.5074 1.5074 1.1516 1.1516 0.8270 0.8270 1.1450 1.0655 0.8270 0.8270 0.8855 0.8855 0.9268 0.7778 0.7778 0.7490 0.6704 0.4088 0.4088 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.54368129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14334804 PAW double counting = 18916.40085623 -18771.93312076 entropy T*S EENTRO = 0.05001166 eigenvalues EBANDS = -2133.76776889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51384788 eV energy without entropy = -383.56385954 energy(sigma->0) = -383.53051844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2395485E-04 (-0.1087506E-06) number of electron 184.0000044 magnetization augmentation part 6.1477738 magnetization Broyden mixing: rms(total) = 0.18414E-03 rms(broyden)= 0.18404E-03 rms(prec ) = 0.20703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6199 8.5910 5.9549 3.4105 2.2997 2.2997 1.9504 1.9504 1.2320 1.2320 0.8269 0.8269 1.2042 1.1602 1.1602 1.0466 1.0466 0.8256 0.8256 0.7792 0.7792 0.8141 0.8141 0.7855 0.6697 0.4088 0.4088 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.54415898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14343130 PAW double counting = 18916.50069145 -18772.03293963 entropy T*S EENTRO = 0.05000628 eigenvalues EBANDS = -2133.76740940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51387184 eV energy without entropy = -383.56387812 energy(sigma->0) = -383.53054060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2946690E-04 (-0.1123344E-06) number of electron 184.0000044 magnetization augmentation part 6.1477686 magnetization Broyden mixing: rms(total) = 0.20740E-03 rms(broyden)= 0.20713E-03 rms(prec ) = 0.23093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6370 8.7252 6.1758 3.6010 2.5343 2.4168 2.4168 1.4644 1.4644 1.1481 1.1481 1.2876 0.8267 0.8267 1.1053 1.1053 0.8255 0.8255 1.0049 1.0049 0.8295 0.8295 0.8027 0.8027 0.7412 0.6692 0.4088 0.4088 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.55165862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14345897 PAW double counting = 18916.57849267 -18772.11073279 entropy T*S EENTRO = 0.05000354 eigenvalues EBANDS = -2133.75997220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51390131 eV energy without entropy = -383.56390485 energy(sigma->0) = -383.53056915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1157687E-04 (-0.4535496E-07) number of electron 184.0000044 magnetization augmentation part 6.1477650 magnetization Broyden mixing: rms(total) = 0.10467E-03 rms(broyden)= 0.10442E-03 rms(prec ) = 0.11841E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 8.7946 6.3495 3.8256 2.5937 2.4222 2.4222 1.5719 1.5719 1.2643 1.2643 1.2691 1.2691 1.1072 1.1072 0.8269 0.8269 0.8257 0.8257 0.9656 0.8889 0.8889 0.7824 0.7824 0.7873 0.7873 0.4088 0.4088 0.6681 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.55367523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14338601 PAW double counting = 18916.56337550 -18772.09562834 entropy T*S EENTRO = 0.05000274 eigenvalues EBANDS = -2133.75788069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51391288 eV energy without entropy = -383.56391562 energy(sigma->0) = -383.53058046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8856518E-05 (-0.5770993E-07) number of electron 184.0000044 magnetization augmentation part 6.1477650 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.89480154 -Hartree energ DENC = -20157.55625686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14335060 PAW double counting = 18916.55885263 -18772.09110799 entropy T*S EENTRO = 0.04999013 eigenvalues EBANDS = -2133.75525738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51392174 eV energy without entropy = -383.56391187 energy(sigma->0) = -383.53058512 -------------------------------------------------------------------------------------------------------- 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 -57.5917 2 -57.4302 3 -57.9718 4 -57.6496 5 -57.5657 6 -58.0262 7 -93.0746 8 -93.5278 9 -93.0597 10 -92.7950 11 -92.7830 12 -93.1748 13 -93.5769 14 -93.1393 15 -92.8337 16 -92.8022 17 -79.3761 18 -79.7210 19 -80.4364 20 -80.2501 21 -79.4976 22 -79.8105 23 -80.5026 24 -80.2939 25 -71.9854 26 -72.2375 27 -72.2556 28 -71.9488 29 -72.1629 30 -72.3430 31 -41.7066 32 -41.6135 33 -43.4192 34 -41.2266 35 -41.1826 36 -41.2857 37 -41.7687 38 -41.8040 39 -41.7405 40 -44.7579 41 -44.6925 42 -39.7610 43 -39.7332 44 -39.6979 45 -39.7705 46 -39.7299 47 -39.8112 48 -42.9293 49 -42.9462 50 -42.9230 51 -42.9685 52 -41.7669 53 -41.6776 54 -43.5359 55 -41.3697 56 -41.3066 57 -41.4450 58 -41.8216 59 -41.8513 60 -41.7997 61 -44.8255 62 -44.7359 63 -39.9207 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 5065.22484 3577.20005 5158.45704 590.21087 -453.02133 1366.53772 Hartree 7063.04578 5705.15856 7389.35904 491.82289 -379.91380 1323.51052 E(xc) -723.80874 -724.02718 -723.84726 0.27885 -0.29811 -0.11432 Local -14120.13767-11271.32761-14514.80003 -1074.06932 811.25377 -2691.86661 n-local -65.33418 -63.01666 -64.65926 0.02562 -0.27819 -1.20750 augment 10.96935 10.21064 10.07258 -0.36068 1.46897 -0.06227 Kinetic 2745.98359 2741.94384 2721.34715 -7.72102 20.72108 3.24126 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2942738 -11.0956258 -11.3079864 0.1872174 -0.0676027 0.0388002 in kB -2.0106033 -1.9752400 -2.0130444 0.0333284 -0.0120346 0.0069072 external PRESSURE = -1.9996292 kB Pullay 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-.231E-03 -.122E-03 -.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.567E+01 0.414E+01 -.147E+01 -.183E-03 0.121E-03 -.138E-03 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 -.224E-03 -.257E-04 0.268E-03 -.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 -.850E-04 0.308E-03 -.152E-03 ----------------------------------------------------------------------------------------------- 0.395E+02 -.586E+02 -.318E+02 -.107E-12 0.369E-12 0.711E-13 -.395E+02 0.586E+02 0.318E+02 0.243E-02 -.412E-02 0.773E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07540 10.58397 4.58464 0.001065 0.001650 0.001473 7.63423 7.98011 3.85247 -0.002893 -0.002521 0.001111 3.72800 9.15936 3.10380 0.000347 0.003915 0.000707 19.73038 12.73337 7.60528 0.000779 0.000149 -0.001659 16.83231 11.57849 7.62301 -0.003558 -0.001127 0.004584 18.23214 15.47518 7.60325 -0.000392 0.003241 -0.003294 7.69309 9.84378 3.95733 -0.006690 -0.007894 -0.003145 4.67447 10.75333 3.37001 0.002501 -0.000392 -0.004364 10.43727 10.82738 5.09829 0.004084 0.014942 -0.006784 13.11295 9.53865 5.11068 0.006463 -0.004260 0.002247 10.86842 8.48591 6.96451 0.001906 -0.007979 0.005386 18.54585 11.45614 6.88698 -0.000606 0.007036 0.004659 19.65920 14.46589 6.93190 0.016706 0.007668 -0.000744 19.45583 8.40413 6.83301 0.001810 0.000552 0.003106 17.50819 6.37633 5.77648 -0.008716 -0.001157 0.007669 17.35508 7.29309 8.70177 0.003558 0.000299 -0.014433 8.07091 10.50627 2.49044 0.001079 -0.005704 -0.008240 8.89324 10.24787 5.02098 0.004455 -0.003176 0.000255 5.40944 11.26873 1.95515 -0.004464 -0.001897 -0.000097 3.61463 11.97623 3.77483 0.002294 -0.001364 0.005131 18.47864 11.62124 5.24216 0.000282 -0.001481 0.001519 19.13832 9.96149 7.25176 0.005825 -0.000270 0.004107 19.53415 14.24993 5.27480 0.007896 -0.001799 -0.001179 21.08738 15.29453 7.16688 -0.010523 0.006214 0.000357 11.48001 9.57028 5.72346 0.006749 -0.000272 0.000475 9.99389 9.24147 8.24572 -0.001952 -0.001259 0.000531 13.77274 11.13293 5.20367 0.004117 -0.002694 0.001086 18.09519 7.36034 7.10407 -0.005062 0.001583 0.010821 18.41055 7.66856 10.00612 -0.002188 -0.000257 0.004372 18.55907 5.12216 5.21716 -0.003471 0.001396 -0.001310 5.72671 10.01160 5.46172 0.001307 0.003880 -0.003250 6.31074 11.60078 4.94700 0.000802 -0.001510 -0.004031 7.30525 10.90860 2.02896 -0.001072 -0.000065 -0.002044 7.47952 7.52019 4.84002 -0.002131 -0.002921 0.001072 8.58581 7.59948 3.45103 -0.001466 -0.003024 0.000650 6.83085 7.63841 3.18207 -0.000778 -0.000401 0.000679 2.93254 9.28344 2.35300 -0.001117 0.002205 -0.000441 3.26195 8.80479 4.03663 -0.003235 0.001381 0.001315 4.40006 8.36313 2.74962 -0.002550 -0.002702 -0.000249 4.85464 11.73215 1.30790 -0.001064 0.000701 0.001046 2.76282 11.72876 4.16515 0.000838 -0.003812 0.001442 10.92919 11.22800 3.75004 -0.000010 -0.001215 0.008176 10.40297 12.00492 6.01430 -0.001979 -0.007047 -0.003977 13.83264 8.48945 5.89892 -0.003322 -0.000364 -0.003388 13.17569 9.19211 3.65872 -0.001022 0.000448 0.002563 9.92393 7.50274 6.36060 0.002339 0.000973 -0.002516 12.05229 7.80060 7.55406 -0.000643 0.000801 -0.002492 9.04533 9.57111 8.08159 -0.002908 -0.003782 -0.003428 10.47360 9.84985 8.90567 -0.002967 0.000973 -0.001122 14.45802 11.43179 4.51312 0.001403 -0.001518 0.001332 13.94804 11.57659 6.10243 0.004143 -0.000392 0.000499 19.60709 12.76390 8.70152 0.001812 0.003185 0.002003 20.75257 12.35817 7.41826 -0.000777 0.006466 -0.002247 18.84666 12.46876 4.91425 0.000833 -0.001134 0.000815 16.83618 11.37992 8.70541 -0.003547 0.002379 -0.001226 16.16984 10.83962 7.14628 0.001084 -0.000455 0.004650 16.39896 12.57759 7.45999 -0.000788 -0.004154 0.000547 18.20953 16.48369 7.16240 -0.001194 0.003229 -0.000523 18.29408 15.58546 8.69737 0.001827 0.001619 -0.000795 17.27017 14.99196 7.37567 -0.005673 0.001285 0.000690 19.77246 14.99873 4.70568 0.004333 0.000506 -0.001027 21.09848 15.99441 7.83722 -0.002074 -0.000475 -0.000894 19.80141 8.30243 5.38171 0.001668 0.001951 0.001813 20.63108 7.99558 7.65498 0.001871 -0.000252 0.003153 16.25478 5.73609 6.26947 0.003647 0.006979 -0.001615 17.26341 7.23279 4.58272 -0.000718 0.004451 -0.003868 16.23851 8.28031 8.79466 -0.004042 -0.005925 0.001633 16.83958 5.90433 8.87677 0.002916 -0.006445 -0.000702 18.60824 8.64057 10.22934 -0.002437 0.004629 -0.001762 19.22162 7.08721 10.20264 0.002099 -0.001561 0.001968 19.29705 5.34309 4.55268 -0.002456 0.000315 -0.005069 18.84508 4.36580 5.83497 -0.004356 -0.002342 -0.003733 ----------------------------------------------------------------------------------- total drift: 0.000163 -0.016805 -0.004687 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5139217400 eV energy without entropy= -383.5639118691 energy(sigma->0) = -383.53058512 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.178 5 0.672 1.504 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 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 91.90 total amount of memory used by VASP MPI-rank0 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. 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): 733.557 User time (sec): 653.027 System time (sec): 80.530 Elapsed time (sec): 735.718 Maximum memory used (kb): 1305440. Average memory used (kb): N/A Minor page faults: 384855 Major page faults: 0 Voluntary context switches: 13637