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 04:05:30 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.365 0.566 0.413- 32 1.10 31 1.10 8 1.86 7 1.88 2 0.361 0.454 0.558- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.457 0.495 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.626 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.638 0.732 0.504- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.342 0.540 0.523- 17 1.66 18 1.66 2 1.87 1 1.88 8 0.427 0.576 0.408- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.237 0.543 0.557- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.397 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.583 0.565 0.388- 22 1.63 21 1.67 5 1.87 4 1.88 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.643 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.287 0.538 0.516- 9 1.63 7 1.66 19 0.440 0.611 0.507- 40 0.97 8 1.69 20 0.439 0.628 0.325- 41 0.97 8 1.66 21 0.534 0.605 0.383- 54 0.99 12 1.67 22 0.582 0.500 0.321- 12 1.63 14 1.64 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.218 0.464 0.591- 9 1.75 10 1.75 11 1.76 26 0.212 0.418 0.406- 49 1.02 48 1.02 11 1.72 27 0.145 0.495 0.719- 51 1.02 50 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76 29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72 30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.73 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.615 0.395- 1 1.10 33 0.386 0.615 0.589- 17 0.98 34 0.353 0.416 0.508- 2 1.10 35 0.346 0.441 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.493 0.503 0.391- 3 1.10 38 0.447 0.470 0.331- 3 1.10 39 0.450 0.459 0.448- 3 1.10 40 0.471 0.624 0.513- 19 0.97 41 0.471 0.626 0.310- 20 0.97 42 0.235 0.587 0.638- 9 1.50 43 0.208 0.571 0.486- 9 1.49 44 0.189 0.383 0.713- 10 1.49 45 0.227 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.433 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.545 0.734- 27 1.02 51 0.117 0.481 0.686- 27 1.02 52 0.660 0.609 0.368- 4 1.10 53 0.625 0.627 0.277- 4 1.10 54 0.539 0.654 0.379- 21 0.99 55 0.625 0.505 0.507- 5 1.10 56 0.567 0.497 0.522- 5 1.10 57 0.594 0.573 0.553- 5 1.10 58 0.632 0.785 0.523- 6 1.10 59 0.673 0.720 0.514- 6 1.10 60 0.618 0.701 0.552- 6 1.10 61 0.554 0.776 0.372- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.437 0.219- 14 1.49 64 0.605 0.455 0.171- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.264 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.687 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.226 0.194- 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) 0.365433090 0.566276880 0.412588860 0.361327830 0.454381860 0.557906010 0.456871130 0.494682340 0.393581050 0.626190680 0.626624200 0.350398720 0.593057100 0.532110540 0.502868140 0.637606260 0.731870360 0.504382560 0.342417610 0.539787530 0.523389280 0.426933800 0.576196940 0.408484180 0.237090590 0.542604610 0.557331030 0.195230380 0.456111330 0.698891950 0.218116170 0.396760010 0.516306910 0.582965850 0.564652860 0.388035860 0.620000240 0.715067180 0.386959100 0.576148860 0.439391930 0.248168740 0.545108820 0.304933680 0.314601220 0.643294160 0.335820170 0.316297980 0.355761470 0.596363170 0.599396430 0.287345230 0.538240940 0.516039150 0.440195050 0.611202670 0.507242770 0.439474930 0.627611150 0.325082440 0.534201830 0.604687330 0.383030470 0.582206830 0.500436570 0.320602630 0.565120080 0.730216260 0.375839890 0.647113720 0.764850080 0.316845980 0.217634360 0.464426820 0.591455050 0.212014760 0.417868900 0.405878630 0.144773230 0.495056270 0.719156410 0.588604680 0.361288630 0.291309900 0.684246940 0.381909080 0.265063250 0.521206250 0.261650900 0.227347350 0.355677980 0.530439370 0.360251180 0.350101440 0.614707220 0.395468340 0.385630370 0.614654510 0.589400660 0.352717320 0.415816240 0.508467710 0.345631230 0.440500500 0.621600030 0.397669030 0.453283030 0.567928380 0.492946960 0.503392190 0.390857490 0.447077870 0.470401980 0.330616510 0.450027580 0.459451010 0.448174200 0.471281710 0.624088830 0.513142580 0.471040740 0.626188700 0.310049830 0.235479360 0.586867370 0.637622910 0.208180880 0.570696330 0.485644760 0.188546270 0.382995270 0.713196060 0.226767830 0.485346190 0.764942840 0.261359410 0.360050880 0.522212660 0.180457940 0.352261530 0.543015820 0.239045280 0.432677810 0.369969700 0.184076450 0.441456220 0.383926110 0.143963690 0.544675380 0.734077200 0.116744300 0.481263220 0.685719320 0.659836820 0.608853780 0.368186170 0.624795970 0.627248320 0.276791190 0.538685470 0.653586680 0.378913800 0.624978680 0.505109120 0.506705450 0.566617340 0.496882990 0.522414470 0.593773510 0.572569200 0.552567150 0.632231830 0.784620730 0.522545870 0.673155210 0.720396610 0.514018440 0.618478300 0.701255410 0.551889210 0.553940960 0.775627250 0.372467010 0.665110050 0.800365150 0.341956460 0.528575230 0.437119890 0.219220150 0.605374670 0.455154780 0.170663980 0.564944530 0.254030850 0.375581430 0.508200760 0.342683070 0.357659270 0.652568430 0.341807610 0.413819330 0.647095120 0.264413730 0.288126380 0.697746100 0.422546820 0.295354330 0.687259160 0.384751000 0.197677820 0.498832970 0.284564360 0.186579880 0.538605640 0.226053940 0.193647570 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) 0.36543309 0.56627688 0.41258886 0.36132783 0.45438186 0.55790601 0.45687113 0.49468234 0.39358105 0.62619068 0.62662420 0.35039872 0.59305710 0.53211054 0.50286814 0.63760626 0.73187036 0.50438256 0.34241761 0.53978753 0.52338928 0.42693380 0.57619694 0.40848418 0.23709059 0.54260461 0.55733103 0.19523038 0.45611133 0.69889195 0.21811617 0.39676001 0.51630691 0.58296585 0.56465286 0.38803586 0.62000024 0.71506718 0.38695910 0.57614886 0.43939193 0.24816874 0.54510882 0.30493368 0.31460122 0.64329416 0.33582017 0.31629798 0.35576147 0.59636317 0.59939643 0.28734523 0.53824094 0.51603915 0.44019505 0.61120267 0.50724277 0.43947493 0.62761115 0.32508244 0.53420183 0.60468733 0.38303047 0.58220683 0.50043657 0.32060263 0.56512008 0.73021626 0.37583989 0.64711372 0.76485008 0.31684598 0.21763436 0.46442682 0.59145505 0.21201476 0.41786890 0.40587863 0.14477323 0.49505627 0.71915641 0.58860468 0.36128863 0.29130990 0.68424694 0.38190908 0.26506325 0.52120625 0.26165090 0.22734735 0.35567798 0.53043937 0.36025118 0.35010144 0.61470722 0.39546834 0.38563037 0.61465451 0.58940066 0.35271732 0.41581624 0.50846771 0.34563123 0.44050050 0.62160003 0.39766903 0.45328303 0.56792838 0.49294696 0.50339219 0.39085749 0.44707787 0.47040198 0.33061651 0.45002758 0.45945101 0.44817420 0.47128171 0.62408883 0.51314258 0.47104074 0.62618870 0.31004983 0.23547936 0.58686737 0.63762291 0.20818088 0.57069633 0.48564476 0.18854627 0.38299527 0.71319606 0.22676783 0.48534619 0.76494284 0.26135941 0.36005088 0.52221266 0.18045794 0.35226153 0.54301582 0.23904528 0.43267781 0.36996970 0.18407645 0.44145622 0.38392611 0.14396369 0.54467538 0.73407720 0.11674430 0.48126322 0.68571932 0.65983682 0.60885378 0.36818617 0.62479597 0.62724832 0.27679119 0.53868547 0.65358668 0.37891380 0.62497868 0.50510912 0.50670545 0.56661734 0.49688299 0.52241447 0.59377351 0.57256920 0.55256715 0.63223183 0.78462073 0.52254587 0.67315521 0.72039661 0.51401844 0.61847830 0.70125541 0.55188921 0.55394096 0.77562725 0.37246701 0.66511005 0.80036515 0.34195646 0.52857523 0.43711989 0.21922015 0.60537467 0.45515478 0.17066398 0.56494453 0.25403085 0.37558143 0.50820076 0.34268307 0.35765927 0.65256843 0.34180761 0.41381933 0.64709512 0.26441373 0.28812638 0.69774610 0.42254682 0.29535433 0.68725916 0.38475100 0.19767782 0.49883297 0.28456436 0.18657988 0.53860564 0.22605394 0.19364757 position of ions in cartesian coordinates (Angst): 10.96299270 11.32553760 6.18883290 10.83983490 9.08763720 8.36859015 13.70613390 9.89364680 5.90371575 18.78572040 12.53248400 5.25598080 17.79171300 10.64221080 7.54302210 19.12818780 14.63740720 7.56573840 10.27252830 10.79575060 7.85083920 12.80801400 11.52393880 6.12726270 7.11271770 10.85209220 8.35996545 5.85691140 9.12222660 10.48337925 6.54348510 7.93520020 7.74460365 17.48897550 11.29305720 5.82053790 18.60000720 14.30134360 5.80438650 17.28446580 8.78783860 3.72253110 16.35326460 6.09867360 4.71901830 19.29882480 6.71640340 4.74446970 10.67284410 11.92726340 8.99094645 8.62035690 10.76481880 7.74058725 13.20585150 12.22405340 7.60864155 13.18424790 12.55222300 4.87623660 16.02605490 12.09374660 5.74545705 17.46620490 10.00873140 4.80903945 16.95360240 14.60432520 5.63759835 19.41341160 15.29700160 4.75268970 6.52903080 9.28853640 8.87182575 6.36044280 8.35737800 6.08817945 4.34319690 9.90112540 10.78734615 17.65814040 7.22577260 4.36964850 20.52740820 7.63818160 3.97594875 15.63618750 5.23301800 3.41021025 10.67033940 10.60878740 5.40376770 10.50304320 12.29414440 5.93202510 11.56891110 12.29309020 8.84100990 10.58151960 8.31632480 7.62701565 10.36893690 8.81001000 9.32400045 11.93007090 9.06566060 8.51892570 14.78840880 10.06784380 5.86286235 13.41233610 9.40803960 4.95924765 13.50082740 9.18902020 6.72261300 14.13845130 12.48177660 7.69713870 14.13122220 12.52377400 4.65074745 7.06438080 11.73734740 9.56434365 6.24542640 11.41392660 7.28467140 5.65638810 7.65990540 10.69794090 6.80303490 9.70692380 11.47414260 7.84078230 7.20101760 7.83318990 5.41373820 7.04523060 8.14523730 7.17135840 8.65355620 5.54954550 5.52229350 8.82912440 5.75889165 4.31891070 10.89350760 11.01115800 3.50232900 9.62526440 10.28578980 19.79510460 12.17707560 5.52279255 18.74387910 12.54496640 4.15186785 16.16056410 13.07173360 5.68370700 18.74936040 10.10218240 7.60058175 16.99852020 9.93765980 7.83621705 17.81320530 11.45138400 8.28850725 18.96695490 15.69241460 7.83818805 20.19465630 14.40793220 7.71027660 18.55434900 14.02510820 8.27833815 16.61822880 15.51254500 5.58700515 19.95330150 16.00730300 5.12934690 15.85725690 8.74239780 3.28830225 18.16124010 9.10309560 2.55995970 16.94833590 5.08061700 5.63372145 15.24602280 6.85366140 5.36488905 19.57705290 6.83615220 6.20728995 19.41285360 5.28827460 4.32189570 20.93238300 8.45093640 4.43031495 20.61777480 7.69502000 2.96516730 14.96498910 5.69128720 2.79869820 16.15816920 4.52107880 2.90471355 -------------------------------------------------------------------------------------------------------- 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 1508469. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2395 Maximum index for augmentation-charges 4256 (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 : 322 total energy-change (2. order) : 0.1512410E+04 (-0.4354045E+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 = 16136.10400510 -Hartree energ DENC = -21652.53437952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15761136 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04201113 eigenvalues EBANDS = -1041.20950540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.40969486 eV energy without entropy = 1512.36768373 energy(sigma->0) = 1512.39569115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258599E+04 (-0.1181647E+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 = 16136.10400510 -Hartree energ DENC = -21652.53437952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15761136 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04615629 eigenvalues EBANDS = -2299.81313705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.81020836 eV energy without entropy = 253.76405208 energy(sigma->0) = 253.79482293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6082091E+03 (-0.6045161E+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 = 16136.10400510 -Hartree energ DENC = -21652.53437952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15761136 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02625284 eigenvalues EBANDS = -2908.00230888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.39886691 eV energy without entropy = -354.42511975 energy(sigma->0) = -354.40761786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7864418E+02 (-0.7830830E+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 = 16136.10400510 -Hartree energ DENC = -21652.53437952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15761136 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03347518 eigenvalues EBANDS = -2986.65371551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.04305121 eV energy without entropy = -433.07652639 energy(sigma->0) = -433.05420960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1868869E+01 (-0.1865344E+01) number of electron 183.9999990 magnetization augmentation part 8.2866362 magnetization Broyden mixing: rms(total) = 0.42591E+01 rms(broyden)= 0.42566E+01 rms(prec ) = 0.44184E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -21652.53437952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15761136 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03382561 eigenvalues EBANDS = -2988.52293535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91192061 eV energy without entropy = -434.94574622 energy(sigma->0) = -434.92319581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4577572E+02 (-0.1481971E+02) number of electron 183.9999994 magnetization augmentation part 6.4095281 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22077.48604683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.40792849 PAW double counting = 10130.46874580 -9984.97361682 entropy T*S EENTRO = 0.04073946 eigenvalues EBANDS = -2537.93966447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.13620367 eV energy without entropy = -389.17694313 energy(sigma->0) = -389.14978349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3471846E+01 (-0.1253307E+01) number of electron 183.9999996 magnetization augmentation part 6.1117274 magnetization Broyden mixing: rms(total) = 0.10354E+01 rms(broyden)= 0.10352E+01 rms(prec ) = 0.10601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 1.2920 1.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22218.35656421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.63549719 PAW double counting = 15064.39934501 -14919.65151583 entropy T*S EENTRO = 0.04544071 eigenvalues EBANDS = -2401.08227087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.66435730 eV energy without entropy = -385.70979801 energy(sigma->0) = -385.67950420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1417738E+01 (-0.2028457E+00) number of electron 183.9999995 magnetization augmentation part 6.2105189 magnetization Broyden mixing: rms(total) = 0.42495E+00 rms(broyden)= 0.42487E+00 rms(prec ) = 0.44447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 2.2776 1.0793 1.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22290.37817973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.58053441 PAW double counting = 17276.07386165 -17131.54293110 entropy T*S EENTRO = 0.04694242 eigenvalues EBANDS = -2331.37255769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.24661935 eV energy without entropy = -384.29356177 energy(sigma->0) = -384.26226682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5427591E+00 (-0.1326771E+00) number of electron 183.9999995 magnetization augmentation part 6.1797984 magnetization Broyden mixing: rms(total) = 0.10154E+00 rms(broyden)= 0.10141E+00 rms(prec ) = 0.12091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 2.3206 1.0593 0.9879 0.9879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22372.17585291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.76846955 PAW double counting = 18940.14100776 -18795.92214329 entropy T*S EENTRO = 0.01247930 eigenvalues EBANDS = -2252.87353136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70386027 eV energy without entropy = -383.71633956 energy(sigma->0) = -383.70802003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5552791E-01 (-0.1173071E-01) number of electron 183.9999995 magnetization augmentation part 6.1686432 magnetization Broyden mixing: rms(total) = 0.77544E-01 rms(broyden)= 0.77515E-01 rms(prec ) = 0.94271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 2.2510 1.3598 0.9148 1.0711 1.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22390.98994178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29740624 PAW double counting = 19028.52731129 -18884.27869597 entropy T*S EENTRO = 0.01610322 eigenvalues EBANDS = -2234.56622605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64833236 eV energy without entropy = -383.66443557 energy(sigma->0) = -383.65370010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3836961E-01 (-0.6978661E-02) number of electron 183.9999995 magnetization augmentation part 6.1703729 magnetization Broyden mixing: rms(total) = 0.50623E-01 rms(broyden)= 0.50537E-01 rms(prec ) = 0.66107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 2.1680 1.6936 1.1896 1.1896 0.9109 0.7851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22407.58247803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54325477 PAW double counting = 19002.93336462 -18858.60702693 entropy T*S EENTRO = 0.03372736 eigenvalues EBANDS = -2218.27651523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60996275 eV energy without entropy = -383.64369011 energy(sigma->0) = -383.62120520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.1403635E-01 (-0.9830119E-02) number of electron 183.9999994 magnetization augmentation part 6.1688315 magnetization Broyden mixing: rms(total) = 0.79402E-01 rms(broyden)= 0.79166E-01 rms(prec ) = 0.90314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 2.1586 2.1586 1.1006 1.1006 0.8111 0.8111 0.4033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22422.88075795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82195996 PAW double counting = 19003.05077651 -18858.68875702 entropy T*S EENTRO = 0.03706166 eigenvalues EBANDS = -2203.28192026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59592640 eV energy without entropy = -383.63298806 energy(sigma->0) = -383.60828029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.1225312E-01 (-0.7423630E-02) number of electron 183.9999995 magnetization augmentation part 6.1662742 magnetization Broyden mixing: rms(total) = 0.35552E-01 rms(broyden)= 0.35240E-01 rms(prec ) = 0.46988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 2.4477 2.4477 1.1602 1.1602 0.9587 0.9131 0.9131 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22429.01913623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92484118 PAW double counting = 18999.22701673 -18854.84996519 entropy T*S EENTRO = 0.04049688 eigenvalues EBANDS = -2197.25263736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58367328 eV energy without entropy = -383.62417016 energy(sigma->0) = -383.59717224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2645665E-02 (-0.7382324E-02) number of electron 183.9999994 magnetization augmentation part 6.1648763 magnetization Broyden mixing: rms(total) = 0.79740E-01 rms(broyden)= 0.79553E-01 rms(prec ) = 0.89625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 2.4486 2.4486 1.0331 1.0331 1.1014 1.1014 0.8004 0.3339 0.3339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22444.03494523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12314811 PAW double counting = 18976.79866802 -18832.38909154 entropy T*S EENTRO = 0.03881165 eigenvalues EBANDS = -2182.46862065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58631895 eV energy without entropy = -383.62513060 energy(sigma->0) = -383.59925616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6550363E-02 (-0.6414814E-02) number of electron 183.9999995 magnetization augmentation part 6.1637201 magnetization Broyden mixing: rms(total) = 0.22001E-01 rms(broyden)= 0.21533E-01 rms(prec ) = 0.30207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 2.9881 2.5876 1.2265 1.2265 0.9868 0.9868 1.0105 0.8938 0.3451 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22446.39397487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16371683 PAW double counting = 18976.50271703 -18832.09191249 entropy T*S EENTRO = 0.04080176 eigenvalues EBANDS = -2180.14682754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57976858 eV energy without entropy = -383.62057035 energy(sigma->0) = -383.59336917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.7899798E-02 (-0.8599610E-03) number of electron 183.9999995 magnetization augmentation part 6.1622227 magnetization Broyden mixing: rms(total) = 0.30805E-01 rms(broyden)= 0.30761E-01 rms(prec ) = 0.35993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 3.4346 2.4841 1.2590 1.2590 0.9889 0.9889 1.0797 0.9339 0.9339 0.3320 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22459.83577238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33863282 PAW double counting = 18968.58193979 -18824.15850382 entropy T*S EENTRO = 0.03930218 eigenvalues EBANDS = -2166.89897767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58766838 eV energy without entropy = -383.62697056 energy(sigma->0) = -383.60076911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6412024E-02 (-0.5869622E-03) number of electron 183.9999995 magnetization augmentation part 6.1607962 magnetization Broyden mixing: rms(total) = 0.20372E-01 rms(broyden)= 0.20348E-01 rms(prec ) = 0.24063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 3.7541 2.5010 1.3638 1.3638 1.1532 1.1532 0.8959 0.8959 0.9637 0.8425 0.3309 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22465.89755672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39215535 PAW double counting = 18959.95255094 -18815.52616020 entropy T*S EENTRO = 0.03998731 eigenvalues EBANDS = -2160.90076778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59408041 eV energy without entropy = -383.63406772 energy(sigma->0) = -383.60740951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1171789E-01 (-0.2136663E-03) number of electron 183.9999995 magnetization augmentation part 6.1621607 magnetization Broyden mixing: rms(total) = 0.15606E-01 rms(broyden)= 0.15559E-01 rms(prec ) = 0.17837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 5.0061 2.4352 2.2561 1.4032 1.4032 1.0381 1.0381 0.9962 0.9962 0.8347 0.8347 0.3320 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22471.77301517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40207407 PAW double counting = 18945.10762184 -18800.67443316 entropy T*S EENTRO = 0.04165458 eigenvalues EBANDS = -2155.05541116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60579830 eV energy without entropy = -383.64745288 energy(sigma->0) = -383.61968316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1052294E-01 (-0.4148828E-03) number of electron 183.9999995 magnetization augmentation part 6.1620112 magnetization Broyden mixing: rms(total) = 0.54487E-02 rms(broyden)= 0.53204E-02 rms(prec ) = 0.63953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 5.6935 2.5701 2.4098 1.3273 1.3273 1.0497 1.0497 1.0692 0.9078 0.9078 0.8363 0.8363 0.3320 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22477.50101630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42940347 PAW double counting = 18942.73574398 -18798.30206975 entropy T*S EENTRO = 0.04370538 eigenvalues EBANDS = -2149.36779872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61632124 eV energy without entropy = -383.66002662 energy(sigma->0) = -383.63088970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4134265E-02 (-0.1095717E-03) number of electron 183.9999995 magnetization augmentation part 6.1614343 magnetization Broyden mixing: rms(total) = 0.49426E-02 rms(broyden)= 0.49326E-02 rms(prec ) = 0.57383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 5.7511 2.5581 2.5581 1.3275 1.3275 1.1179 1.0201 1.0201 1.0016 1.0016 0.7622 0.7622 0.6155 0.3320 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22478.81922174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43273021 PAW double counting = 18944.29537613 -18799.86263919 entropy T*S EENTRO = 0.04451111 eigenvalues EBANDS = -2148.05692272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62045550 eV energy without entropy = -383.66496662 energy(sigma->0) = -383.63529254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2670201E-02 (-0.1584985E-04) number of electron 183.9999995 magnetization augmentation part 6.1611685 magnetization Broyden mixing: rms(total) = 0.57794E-02 rms(broyden)= 0.57753E-02 rms(prec ) = 0.66102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 6.2375 2.9672 2.4926 1.5938 1.5938 1.0221 1.0221 1.0901 0.9947 0.9947 0.8499 0.8499 0.7699 0.7699 0.3320 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22479.34218631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43385649 PAW double counting = 18948.87598220 -18804.44398552 entropy T*S EENTRO = 0.04513764 eigenvalues EBANDS = -2147.53764091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62312571 eV energy without entropy = -383.66826335 energy(sigma->0) = -383.63817159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4045516E-02 (-0.2867645E-04) number of electron 183.9999995 magnetization augmentation part 6.1610477 magnetization Broyden mixing: rms(total) = 0.33359E-02 rms(broyden)= 0.33294E-02 rms(prec ) = 0.40541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 6.7245 3.1074 2.4509 1.7835 1.7835 1.0394 1.0394 1.1894 0.8239 0.8239 0.9570 0.9570 0.8204 0.8204 0.6180 0.3320 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22480.33224003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43102267 PAW double counting = 18953.19429145 -18808.76222362 entropy T*S EENTRO = 0.04618349 eigenvalues EBANDS = -2146.54991588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62717122 eV energy without entropy = -383.67335471 energy(sigma->0) = -383.64256572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1563826E-02 (-0.2581336E-04) number of electron 183.9999995 magnetization augmentation part 6.1610652 magnetization Broyden mixing: rms(total) = 0.24218E-02 rms(broyden)= 0.24146E-02 rms(prec ) = 0.31438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 6.7231 3.1028 2.4518 1.7824 1.7824 1.1917 1.0415 1.0415 0.9555 0.9555 0.8243 0.8243 0.8235 0.8235 0.6263 0.3320 0.2522 0.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22480.75128411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42892445 PAW double counting = 18953.91924718 -18809.48675522 entropy T*S EENTRO = 0.04707639 eigenvalues EBANDS = -2146.13165443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62873505 eV energy without entropy = -383.67581144 energy(sigma->0) = -383.64442718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2655113E-05 (-0.6400143E-05) number of electron 183.9999995 magnetization augmentation part 6.1610652 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16136.10400510 -Hartree energ DENC = -22480.74843738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42893414 PAW double counting = 18953.92146145 -18809.48897033 entropy T*S EENTRO = 0.04706307 eigenvalues EBANDS = -2146.13449404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62873239 eV energy without entropy = -383.67579547 energy(sigma->0) = -383.64442008 -------------------------------------------------------------------------------------------------------- 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 -57.1344 2 -57.2100 3 -57.2566 4 -58.0047 5 -57.8943 6 -58.3363 7 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1481.66093 793.81720 -2004.65376 E(xc) -723.17801 -723.93934 -725.18649 0.70625 0.41242 -0.20794 Local -13044.71670-15237.78688-16283.31104 -3201.06726 -1731.29347 4197.72930 n-local -65.68524 -62.78317 -66.32046 0.49298 0.46457 0.47158 augment 8.22565 9.83274 13.48934 -1.29340 -1.10783 -0.09463 Kinetic 2692.03496 2730.85664 2789.50182 -23.75831 -27.62404 -4.14940 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5056564 -11.2174140 -11.6913450 1.3384684 -0.2034514 -0.2619889 in kB -1.6921941 -1.9969207 -2.0812898 0.2382737 -0.0362184 -0.0466392 external PRESSURE = -1.9234682 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 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-.540E+02 -.363E+01 0.510E+01 0.351E+01 -.196E-02 0.315E-02 0.196E-02 ----------------------------------------------------------------------------------------------- -.104E+03 -.542E+02 0.616E+01 0.185E-12 -.128E-12 0.291E-12 0.104E+03 0.545E+02 -.602E+01 -.150E+00 -.307E+00 -.156E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96299 11.32554 6.18883 -0.049573 -0.038884 0.104679 10.83983 9.08764 8.36859 -0.024381 0.051027 -0.004230 13.70613 9.89365 5.90372 -0.059754 -0.035050 0.008923 18.78572 12.53248 5.25598 0.044812 0.019625 -0.016289 17.79171 10.64221 7.54302 0.014144 -0.005945 0.024417 19.12819 14.63741 7.56574 0.026797 0.005610 0.006682 10.27253 10.79575 7.85084 -0.037206 -0.051617 -0.067092 12.80801 11.52394 6.12726 0.029926 -0.095139 -0.058468 7.11272 10.85209 8.35997 -0.018486 0.066060 0.000059 5.85691 9.12223 10.48338 0.015327 -0.030418 0.029342 6.54349 7.93520 7.74460 0.011586 -0.031769 0.006646 17.48898 11.29306 5.82054 -0.000933 0.074945 0.019408 18.60001 14.30134 5.80439 0.010367 0.019864 -0.005175 17.28447 8.78784 3.72253 -0.041277 -0.006439 0.022113 16.35326 6.09867 4.71902 -0.129482 -0.122147 -0.154334 19.29882 6.71640 4.74447 -0.123103 -0.013201 0.037036 10.67284 11.92726 8.99095 -0.017869 0.005690 0.010433 8.62036 10.76482 7.74059 0.099717 0.002309 0.003587 13.20585 12.22405 7.60864 -0.015578 -0.017148 -0.020332 13.18425 12.55222 4.87624 -0.032626 -0.014171 -0.022635 16.02605 12.09375 5.74546 0.020642 -0.114007 0.025333 17.46620 10.00873 4.80904 -0.006220 -0.045407 -0.053226 16.95360 14.60433 5.63760 0.022982 -0.001175 -0.007975 19.41341 15.29700 4.75269 0.027063 0.001293 -0.000265 6.52903 9.28854 8.87183 -0.020668 -0.017556 0.000015 6.36044 8.35738 6.08818 0.040073 0.008382 -0.010678 4.34320 9.90113 10.78735 0.014644 0.022722 0.004398 17.65814 7.22577 4.36965 0.137458 0.065946 0.022261 20.52741 7.63818 3.97595 0.049026 0.044326 -0.041350 15.63619 5.23302 3.41021 0.053088 0.055519 0.114475 10.67034 10.60879 5.40377 -0.023496 0.002555 -0.004297 10.50304 12.29414 5.93203 -0.030655 0.024641 -0.014990 11.56891 12.29309 8.84101 0.004565 -0.003693 0.005238 10.58152 8.31632 7.62702 -0.001851 0.001648 0.007841 10.36894 8.81001 9.32400 -0.003902 -0.012455 -0.000132 11.93007 9.06566 8.51893 -0.015271 -0.003916 0.004226 14.78841 10.06784 5.86286 -0.041015 -0.065582 0.001465 13.41234 9.40804 4.95925 -0.018014 0.023659 0.031260 13.50083 9.18902 6.72261 -0.022426 -0.001880 0.000503 14.13845 12.48178 7.69714 0.030255 -0.028828 0.003713 14.13122 12.52377 4.65075 0.060447 -0.038081 -0.011650 7.06438 11.73735 9.56434 -0.016895 -0.008105 -0.005021 6.24543 11.41393 7.28467 -0.015188 -0.004416 0.014574 5.65639 7.65991 10.69794 0.007472 0.013930 -0.001987 6.80303 9.70692 11.47414 0.002558 -0.000285 -0.010324 7.84078 7.20102 7.83319 -0.009499 0.009964 0.001950 5.41374 7.04523 8.14524 -0.001168 0.007279 -0.003321 7.17136 8.65356 5.54955 -0.012914 -0.006176 0.008849 5.52229 8.82912 5.75889 -0.027345 0.017854 -0.012593 4.31891 10.89351 11.01116 0.005518 0.004443 0.002451 3.50233 9.62526 10.28579 -0.018710 -0.011272 -0.012021 19.79510 12.17708 5.52279 0.011431 0.011311 0.005684 18.74388 12.54497 4.15187 0.016566 0.012482 -0.014028 16.16056 13.07173 5.68371 -0.035042 0.075519 -0.011982 18.74936 10.10218 7.60058 -0.000849 0.002308 -0.001836 16.99852 9.93766 7.83622 -0.013565 0.011435 -0.010897 17.81321 11.45138 8.28851 -0.000698 0.007647 0.004210 18.96695 15.69241 7.83819 0.012365 0.000384 0.004868 20.19466 14.40793 7.71028 0.016499 0.007407 0.026239 18.55435 14.02511 8.27834 0.005682 0.000889 -0.024918 16.61823 15.51254 5.58701 0.031859 0.010731 -0.003822 19.95330 16.00730 5.12935 0.032151 0.044928 -0.002266 15.85726 8.74240 3.28830 -0.007567 0.012350 0.000711 18.16124 9.10310 2.55996 0.020061 0.018911 -0.000881 16.94834 5.08062 5.63372 0.018474 -0.000127 0.018697 15.24602 6.85366 5.36489 -0.015432 0.021230 0.016257 19.57705 6.83615 6.20729 0.008699 0.007668 0.000692 19.41285 5.28827 4.32190 -0.002613 0.004321 -0.003805 20.93238 8.45094 4.43031 0.007155 0.002906 -0.000554 20.61777 7.69502 2.96517 -0.003035 0.003471 0.008673 14.96499 5.69129 2.79870 0.004941 0.006206 0.001663 16.15817 4.52108 2.90471 -0.000043 0.013493 0.003802 ----------------------------------------------------------------------------------- total drift: 0.018438 0.004053 -0.022530 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6287323931 eV energy without entropy= -383.6757954664 energy(sigma->0) = -383.64442008 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.499 0.013 2.183 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.671 1.494 0.013 2.179 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.194 7 0.667 0.957 0.332 1.956 8 0.673 0.962 0.316 1.951 9 0.674 0.967 0.277 1.918 10 0.679 0.981 0.236 1.896 11 0.680 0.980 0.236 1.896 12 0.664 0.959 0.336 1.960 13 0.672 0.959 0.317 1.949 14 0.671 0.964 0.276 1.911 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.239 1.896 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.218 19 1.244 2.945 0.010 4.199 20 1.247 2.941 0.011 4.199 21 1.244 2.950 0.010 4.204 22 1.230 2.989 0.004 4.222 23 1.239 2.962 0.009 4.210 24 1.245 2.945 0.011 4.201 25 0.976 2.188 0.006 3.170 26 0.962 2.239 0.014 3.215 27 0.965 2.231 0.014 3.209 28 0.974 2.196 0.006 3.176 29 0.959 2.245 0.014 3.217 30 0.962 2.237 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.165 38 0.161 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 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 0.160 54 0.145 0.006 0.000 0.151 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 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 33.08 55.81 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508469. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 255.166 User time (sec): 251.631 System time (sec): 3.535 Elapsed time (sec): 255.283 Maximum memory used (kb): 2814672. Average memory used (kb): N/A Minor page faults: 211064 Major page faults: 0 Voluntary context switches: 2720