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 03:22:05 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 0.366 0.566 0.413- 31 1.10 32 1.11 8 1.86 7 1.87 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 1.09 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- 18 1.66 17 1.66 2 1.87 1 1.87 8 0.427 0.576 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.63 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.218 0.397 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.583 0.565 0.388- 22 1.64 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 0.314- 66 1.49 65 1.49 30 1.72 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 0.612 0.507- 40 0.97 8 1.69 20 0.439 0.628 0.325- 41 0.98 8 1.67 21 0.534 0.604 0.383- 54 0.99 12 1.67 22 0.583 0.500 0.321- 12 1.64 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 1.76 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- 50 1.02 51 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 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.615 0.395- 1 1.11 33 0.386 0.615 0.589- 17 0.98 34 0.353 0.416 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.493 0.504 0.391- 3 1.09 38 0.448 0.471 0.331- 3 1.10 39 0.451 0.460 0.448- 3 1.10 40 0.471 0.625 0.513- 19 0.97 41 0.471 0.627 0.311- 20 0.98 42 0.235 0.587 0.638- 9 1.49 43 0.208 0.570 0.486- 9 1.49 44 0.188 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 0.432 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 0.659 0.609 0.369- 4 1.10 53 0.625 0.627 0.277- 4 1.10 54 0.538 0.653 0.379- 21 0.99 55 0.625 0.505 0.506- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.701 0.552- 6 1.10 61 0.554 0.776 0.373- 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) 0.365520690 0.566077940 0.412743190 0.361332870 0.454315040 0.557846150 0.457260200 0.495039170 0.393502490 0.625876340 0.626635990 0.350390960 0.593077130 0.532145670 0.502886910 0.637567950 0.731998510 0.504342520 0.342454770 0.539554750 0.523290280 0.427119430 0.576209160 0.408336030 0.237162980 0.542459520 0.557268020 0.195110260 0.455911350 0.698973160 0.218055160 0.396526100 0.516353110 0.582786920 0.564541050 0.387988060 0.619742170 0.715056920 0.387039370 0.576217130 0.439347570 0.248014480 0.545118420 0.304892970 0.314456120 0.643309370 0.335849090 0.316241410 0.355711920 0.596227890 0.599295010 0.287392550 0.538067850 0.516002480 0.440140550 0.611642690 0.507069170 0.439499230 0.628296160 0.325348840 0.533787850 0.603837820 0.382825790 0.582511100 0.500137810 0.320673560 0.564866390 0.730172040 0.375756900 0.647068050 0.764669950 0.316989200 0.217552730 0.464260050 0.591470430 0.211949090 0.417720350 0.405948240 0.144634080 0.494891470 0.719243800 0.588730240 0.361254860 0.291145860 0.684342390 0.381977400 0.265030410 0.521273440 0.261766540 0.227367120 0.355796650 0.530298420 0.360158210 0.350187250 0.614627580 0.395431250 0.385565300 0.614590790 0.589429310 0.352711420 0.415691990 0.508511460 0.345645600 0.440424070 0.621555340 0.397678280 0.453088430 0.567868000 0.493192230 0.504249160 0.390701940 0.447732310 0.470752310 0.330541390 0.450799970 0.459741060 0.448059860 0.471196230 0.624746600 0.513264970 0.471206020 0.627234510 0.311015840 0.235434820 0.586597650 0.637589590 0.208190290 0.570489620 0.485695070 0.188407770 0.382854850 0.713236900 0.226629020 0.485160750 0.764998970 0.261304380 0.359912190 0.522251050 0.180402720 0.352016760 0.543068080 0.238959930 0.432472780 0.370007210 0.183980380 0.441235130 0.383931630 0.143852530 0.544527870 0.734119470 0.116611060 0.481138930 0.685678490 0.659390670 0.608650160 0.368653600 0.624540550 0.627329860 0.276782910 0.537787550 0.652878550 0.378712130 0.625063900 0.505319340 0.506348410 0.566744110 0.496854040 0.522702380 0.593826400 0.572657580 0.552485030 0.632262500 0.784773310 0.522463100 0.673137150 0.720556470 0.513745790 0.618527570 0.701425590 0.552006120 0.553949130 0.775745230 0.372528160 0.665059190 0.800207740 0.342078250 0.528623080 0.437206140 0.219149330 0.605472890 0.455246000 0.170504730 0.565045600 0.254100530 0.375606420 0.508301990 0.342814380 0.357701020 0.652623350 0.341891380 0.413779130 0.647184310 0.264422920 0.288086610 0.697752170 0.422687340 0.295335170 0.687350180 0.384881270 0.197684010 0.498945220 0.284779730 0.186591570 0.538679300 0.226173630 0.193654620 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) 0.36552069 0.56607794 0.41274319 0.36133287 0.45431504 0.55784615 0.45726020 0.49503917 0.39350249 0.62587634 0.62663599 0.35039096 0.59307713 0.53214567 0.50288691 0.63756795 0.73199851 0.50434252 0.34245477 0.53955475 0.52329028 0.42711943 0.57620916 0.40833603 0.23716298 0.54245952 0.55726802 0.19511026 0.45591135 0.69897316 0.21805516 0.39652610 0.51635311 0.58278692 0.56454105 0.38798806 0.61974217 0.71505692 0.38703937 0.57621713 0.43934757 0.24801448 0.54511842 0.30489297 0.31445612 0.64330937 0.33584909 0.31624141 0.35571192 0.59622789 0.59929501 0.28739255 0.53806785 0.51600248 0.44014055 0.61164269 0.50706917 0.43949923 0.62829616 0.32534884 0.53378785 0.60383782 0.38282579 0.58251110 0.50013781 0.32067356 0.56486639 0.73017204 0.37575690 0.64706805 0.76466995 0.31698920 0.21755273 0.46426005 0.59147043 0.21194909 0.41772035 0.40594824 0.14463408 0.49489147 0.71924380 0.58873024 0.36125486 0.29114586 0.68434239 0.38197740 0.26503041 0.52127344 0.26176654 0.22736712 0.35579665 0.53029842 0.36015821 0.35018725 0.61462758 0.39543125 0.38556530 0.61459079 0.58942931 0.35271142 0.41569199 0.50851146 0.34564560 0.44042407 0.62155534 0.39767828 0.45308843 0.56786800 0.49319223 0.50424916 0.39070194 0.44773231 0.47075231 0.33054139 0.45079997 0.45974106 0.44805986 0.47119623 0.62474660 0.51326497 0.47120602 0.62723451 0.31101584 0.23543482 0.58659765 0.63758959 0.20819029 0.57048962 0.48569507 0.18840777 0.38285485 0.71323690 0.22662902 0.48516075 0.76499897 0.26130438 0.35991219 0.52225105 0.18040272 0.35201676 0.54306808 0.23895993 0.43247278 0.37000721 0.18398038 0.44123513 0.38393163 0.14385253 0.54452787 0.73411947 0.11661106 0.48113893 0.68567849 0.65939067 0.60865016 0.36865360 0.62454055 0.62732986 0.27678291 0.53778755 0.65287855 0.37871213 0.62506390 0.50531934 0.50634841 0.56674411 0.49685404 0.52270238 0.59382640 0.57265758 0.55248503 0.63226250 0.78477331 0.52246310 0.67313715 0.72055647 0.51374579 0.61852757 0.70142559 0.55200612 0.55394913 0.77574523 0.37252816 0.66505919 0.80020774 0.34207825 0.52862308 0.43720614 0.21914933 0.60547289 0.45524600 0.17050473 0.56504560 0.25410053 0.37560642 0.50830199 0.34281438 0.35770102 0.65262335 0.34189138 0.41377913 0.64718431 0.26442292 0.28808661 0.69775217 0.42268734 0.29533517 0.68735018 0.38488127 0.19768401 0.49894522 0.28477973 0.18659157 0.53867930 0.22617363 0.19365462 position of ions in cartesian coordinates (Angst): 10.96562070 11.32155880 6.19114785 10.83998610 9.08630080 8.36769225 13.71780600 9.90078340 5.90253735 18.77629020 12.53271980 5.25586440 17.79231390 10.64291340 7.54330365 19.12703850 14.63997020 7.56513780 10.27364310 10.79109500 7.84935420 12.81358290 11.52418320 6.12504045 7.11488940 10.84919040 8.35902030 5.85330780 9.11822700 10.48459740 6.54165480 7.93052200 7.74529665 17.48360760 11.29082100 5.81982090 18.59226510 14.30113840 5.80559055 17.28651390 8.78695140 3.72021720 16.35355260 6.09785940 4.71684180 19.29928110 6.71698180 4.74362115 10.67135760 11.92455780 8.98942515 8.62177650 10.76135700 7.74003720 13.20421650 12.23285380 7.60603755 13.18497690 12.56592320 4.88023260 16.01363550 12.07675640 5.74238685 17.47533300 10.00275620 4.81010340 16.94599170 14.60344080 5.63635350 19.41204150 15.29339900 4.75483800 6.52658190 9.28520100 8.87205645 6.35847270 8.35440700 6.08922360 4.33902240 9.89782940 10.78865700 17.66190720 7.22509720 4.36718790 20.53027170 7.63954800 3.97545615 15.63820320 5.23533080 3.41050680 10.67389950 10.60596840 5.40237315 10.50561750 12.29255160 5.93146875 11.56695900 12.29181580 8.84143965 10.58134260 8.31383980 7.62767190 10.36936800 8.80848140 9.32333010 11.93034840 9.06176860 8.51802000 14.79576690 10.08498320 5.86052910 13.43196930 9.41504620 4.95812085 13.52399910 9.19482120 6.72089790 14.13588690 12.49493200 7.69897455 14.13618060 12.54469020 4.66523760 7.06304460 11.73195300 9.56384385 6.24570870 11.40979240 7.28542605 5.65223310 7.65709700 10.69855350 6.79887060 9.70321500 11.47498455 7.83913140 7.19824380 7.83376575 5.41208160 7.04033520 8.14602120 7.16879790 8.64945560 5.55010815 5.51941140 8.82470260 5.75897445 4.31557590 10.89055740 11.01179205 3.49833180 9.62277860 10.28517735 19.78172010 12.17300320 5.52980400 18.73621650 12.54659720 4.15174365 16.13362650 13.05757100 5.68068195 18.75191700 10.10638680 7.59522615 17.00232330 9.93708080 7.84053570 17.81479200 11.45315160 8.28727545 18.96787500 15.69546620 7.83694650 20.19411450 14.41112940 7.70618685 18.55582710 14.02851180 8.28009180 16.61847390 15.51490460 5.58792240 19.95177570 16.00415480 5.13117375 15.85869240 8.74412280 3.28723995 18.16418670 9.10492000 2.55757095 16.95136800 5.08201060 5.63409630 15.24905970 6.85628760 5.36551530 19.57870050 6.83782760 6.20668695 19.41552930 5.28845840 4.32129915 20.93256510 8.45374680 4.43002755 20.62050540 7.69762540 2.96526015 14.96835660 5.69559460 2.79887355 16.16037900 4.52347260 2.90481930 -------------------------------------------------------------------------------------------------------- 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 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2392 Maximum index for augmentation-charges 4257 (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) : 0.1512210E+04 (-0.4353937E+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 = 16138.22346152 -Hartree energ DENC = -21654.95478696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14765546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04232911 eigenvalues EBANDS = -1041.09909344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.20951787 eV energy without entropy = 1512.16718876 energy(sigma->0) = 1512.19540817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258712E+04 (-0.1181630E+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 = 16138.22346152 -Hartree energ DENC = -21654.95478696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14765546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04259022 eigenvalues EBANDS = -2299.81125339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.49761902 eV energy without entropy = 253.45502880 energy(sigma->0) = 253.48342228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080068E+03 (-0.6042267E+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 = 16138.22346152 -Hartree energ DENC = -21654.95478696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14765546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02627889 eigenvalues EBANDS = -2907.80172217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.50916108 eV energy without entropy = -354.53543997 energy(sigma->0) = -354.51792071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7852946E+02 (-0.7819445E+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 = 16138.22346152 -Hartree energ DENC = -21654.95478696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14765546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03342057 eigenvalues EBANDS = -2986.33832364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03862087 eV energy without entropy = -433.07204144 energy(sigma->0) = -433.04976106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1866966E+01 (-0.1863461E+01) number of electron 184.0000024 magnetization augmentation part 8.2845318 magnetization Broyden mixing: rms(total) = 0.42583E+01 rms(broyden)= 0.42558E+01 rms(prec ) = 0.44177E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -21654.95478696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14765546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03377893 eigenvalues EBANDS = -2988.20564763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90558650 eV energy without entropy = -434.93936543 energy(sigma->0) = -434.91684614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4577747E+02 (-0.1481981E+02) number of electron 184.0000022 magnetization augmentation part 6.4072667 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22079.76288338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39336578 PAW double counting = 10128.22809299 -9982.72969389 entropy T*S EENTRO = 0.04230868 eigenvalues EBANDS = -2537.76447839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12812110 eV energy without entropy = -389.17042978 energy(sigma->0) = -389.14222399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3471607E+01 (-0.1255316E+01) number of electron 184.0000022 magnetization augmentation part 6.1094953 magnetization Broyden mixing: rms(total) = 0.10362E+01 rms(broyden)= 0.10359E+01 rms(prec ) = 0.10612E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 1.2912 1.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22220.67523991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61687366 PAW double counting = 15057.23753726 -14912.48395801 entropy T*S EENTRO = 0.04867028 eigenvalues EBANDS = -2400.86556462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.65651424 eV energy without entropy = -385.70518451 energy(sigma->0) = -385.67273766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1409962E+01 (-0.2518899E+00) number of electron 184.0000023 magnetization augmentation part 6.2091498 magnetization Broyden mixing: rms(total) = 0.42313E+00 rms(broyden)= 0.42308E+00 rms(prec ) = 0.44186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 2.2908 1.0781 1.0781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22291.52471426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54864637 PAW double counting = 17262.77919333 -17118.24068237 entropy T*S EENTRO = 0.02405348 eigenvalues EBANDS = -2332.29821609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.24655242 eV energy without entropy = -384.27060590 energy(sigma->0) = -384.25457025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5711639E+00 (-0.6888349E-01) number of electron 184.0000022 magnetization augmentation part 6.1774180 magnetization Broyden mixing: rms(total) = 0.96309E-01 rms(broyden)= 0.96197E-01 rms(prec ) = 0.11596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.3050 1.1685 1.0015 1.0015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22375.08795772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80550780 PAW double counting = 18957.63091236 -18813.41137114 entropy T*S EENTRO = 0.03096194 eigenvalues EBANDS = -2252.10860885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67538849 eV energy without entropy = -383.70635043 energy(sigma->0) = -383.68570914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4541355E-01 (-0.1745658E-01) number of electron 184.0000022 magnetization augmentation part 6.1653962 magnetization Broyden mixing: rms(total) = 0.73893E-01 rms(broyden)= 0.73791E-01 rms(prec ) = 0.90489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 2.2456 1.4526 1.0359 1.0359 0.6677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22394.38742529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30153972 PAW double counting = 19016.79986165 -18872.53720140 entropy T*S EENTRO = 0.03177195 eigenvalues EBANDS = -2233.30368868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62997494 eV energy without entropy = -383.66174689 energy(sigma->0) = -383.64056559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2716484E-01 (-0.2735926E-02) number of electron 184.0000022 magnetization augmentation part 6.1662175 magnetization Broyden mixing: rms(total) = 0.47115E-01 rms(broyden)= 0.47094E-01 rms(prec ) = 0.63660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 2.2430 2.2430 1.1177 1.1177 0.9265 0.6597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22407.04195215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49903230 PAW double counting = 19000.22320244 -18855.90354545 entropy T*S EENTRO = 0.03387955 eigenvalues EBANDS = -2220.87859390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60281010 eV energy without entropy = -383.63668965 energy(sigma->0) = -383.61410328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2809016E-01 (-0.2334515E-02) number of electron 184.0000022 magnetization augmentation part 6.1657930 magnetization Broyden mixing: rms(total) = 0.33179E-01 rms(broyden)= 0.33133E-01 rms(prec ) = 0.45533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.5323 2.5323 1.1082 1.1082 0.7713 0.8386 0.8386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22431.47921845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92381676 PAW double counting = 18987.03695093 -18842.64524940 entropy T*S EENTRO = 0.03760781 eigenvalues EBANDS = -2196.91379470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57471994 eV energy without entropy = -383.61232775 energy(sigma->0) = -383.58725588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5626200E-02 (-0.3603676E-02) number of electron 184.0000022 magnetization augmentation part 6.1626119 magnetization Broyden mixing: rms(total) = 0.25632E-01 rms(broyden)= 0.25509E-01 rms(prec ) = 0.34606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 2.8437 2.6241 1.0629 1.0629 1.0005 1.0005 0.6479 0.6479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22444.21122716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11318053 PAW double counting = 18973.84056318 -18829.42729650 entropy T*S EENTRO = 0.04073675 eigenvalues EBANDS = -2184.39021765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56909374 eV energy without entropy = -383.60983049 energy(sigma->0) = -383.58267266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2451082E-02 (-0.1720417E-02) number of electron 184.0000021 magnetization augmentation part 6.1599230 magnetization Broyden mixing: rms(total) = 0.30917E-01 rms(broyden)= 0.30822E-01 rms(prec ) = 0.36969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 2.9524 2.5591 1.1683 1.0983 1.0983 0.6523 0.6523 0.6535 0.4494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22454.48427690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25863986 PAW double counting = 18964.77426694 -18820.34951968 entropy T*S EENTRO = 0.03890406 eigenvalues EBANDS = -2174.27472621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57154482 eV energy without entropy = -383.61044889 energy(sigma->0) = -383.58451284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1672502E-02 (-0.7938596E-03) number of electron 184.0000022 magnetization augmentation part 6.1603490 magnetization Broyden mixing: rms(total) = 0.14714E-01 rms(broyden)= 0.14606E-01 rms(prec ) = 0.21795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 3.2965 2.5095 1.1754 1.1754 1.0633 1.0633 0.6707 0.6293 0.6293 0.3831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22456.75699029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27871358 PAW double counting = 18963.03155481 -18818.60445346 entropy T*S EENTRO = 0.04091874 eigenvalues EBANDS = -2172.02812781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57321732 eV energy without entropy = -383.61413606 energy(sigma->0) = -383.58685690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.8791470E-02 (-0.4767991E-03) number of electron 184.0000022 magnetization augmentation part 6.1597648 magnetization Broyden mixing: rms(total) = 0.15967E-01 rms(broyden)= 0.15935E-01 rms(prec ) = 0.20413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 3.6454 2.5484 2.1012 1.1597 1.0565 1.0565 0.8753 0.8753 0.6156 0.6156 0.3388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22464.90835010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34576078 PAW double counting = 18951.59732046 -18807.16270389 entropy T*S EENTRO = 0.04052820 eigenvalues EBANDS = -2163.95973135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58200879 eV energy without entropy = -383.62253699 energy(sigma->0) = -383.59551819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1391776E-01 (-0.6437106E-03) number of electron 184.0000022 magnetization augmentation part 6.1596437 magnetization Broyden mixing: rms(total) = 0.12718E-01 rms(broyden)= 0.12664E-01 rms(prec ) = 0.15147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 4.6213 2.5523 2.2390 1.3159 1.0472 1.0472 0.8761 0.8101 0.8101 0.5934 0.5934 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22473.27359701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39807440 PAW double counting = 18945.18545497 -18800.74955663 entropy T*S EENTRO = 0.04241831 eigenvalues EBANDS = -2155.66388770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59592655 eV energy without entropy = -383.63834486 energy(sigma->0) = -383.61006599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5799089E-02 (-0.3103737E-03) number of electron 184.0000022 magnetization augmentation part 6.1596836 magnetization Broyden mixing: rms(total) = 0.61431E-02 rms(broyden)= 0.61159E-02 rms(prec ) = 0.77940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 5.4511 2.5958 2.3331 1.4692 1.0737 1.0737 0.9692 0.9692 0.7759 0.7759 0.6263 0.6263 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22477.59886251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41435213 PAW double counting = 18934.99383114 -18790.55394712 entropy T*S EENTRO = 0.04290582 eigenvalues EBANDS = -2151.36517221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60172564 eV energy without entropy = -383.64463146 energy(sigma->0) = -383.61602758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8379235E-02 (-0.1688118E-03) number of electron 184.0000022 magnetization augmentation part 6.1596013 magnetization Broyden mixing: rms(total) = 0.66267E-02 rms(broyden)= 0.66200E-02 rms(prec ) = 0.77179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 5.7770 2.7651 2.4031 1.4032 1.1549 1.1549 0.8467 0.8467 1.0411 0.8649 0.8649 0.6015 0.6015 0.3252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22480.03653208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41462397 PAW double counting = 18935.72893259 -18791.28906961 entropy T*S EENTRO = 0.04390949 eigenvalues EBANDS = -2148.93713634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61010487 eV energy without entropy = -383.65401436 energy(sigma->0) = -383.62474137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.4555187E-02 (-0.4033540E-04) number of electron 184.0000022 magnetization augmentation part 6.1590657 magnetization Broyden mixing: rms(total) = 0.31332E-02 rms(broyden)= 0.31187E-02 rms(prec ) = 0.39398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 6.5137 2.8945 2.4157 1.7856 1.2288 1.2288 1.0288 1.0288 0.9573 0.8360 0.8360 0.6932 0.6018 0.6018 0.3253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22481.10933286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41536476 PAW double counting = 18939.68037529 -18795.24135930 entropy T*S EENTRO = 0.04466333 eigenvalues EBANDS = -2147.86953839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61466006 eV energy without entropy = -383.65932339 energy(sigma->0) = -383.62954784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4152049E-02 (-0.2672349E-04) number of electron 184.0000022 magnetization augmentation part 6.1593617 magnetization Broyden mixing: rms(total) = 0.29576E-02 rms(broyden)= 0.29496E-02 rms(prec ) = 0.35942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5369 6.8091 3.1707 2.4618 1.5540 1.5540 1.0659 1.0659 0.8524 0.8524 1.0592 0.8891 0.8891 0.8332 0.6041 0.6041 0.3252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22482.02008639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41075178 PAW double counting = 18942.43151910 -18797.99087908 entropy T*S EENTRO = 0.04556504 eigenvalues EBANDS = -2146.96084967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61881211 eV energy without entropy = -383.66437715 energy(sigma->0) = -383.63400046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.2503524E-02 (-0.1955871E-04) number of electron 184.0000022 magnetization augmentation part 6.1591898 magnetization Broyden mixing: rms(total) = 0.23858E-02 rms(broyden)= 0.23831E-02 rms(prec ) = 0.29678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 7.1042 3.3474 2.3792 1.8486 1.8486 0.9535 0.9535 1.2144 1.0900 1.0900 0.8318 0.8318 0.9001 0.7178 0.6006 0.6006 0.3252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22482.45475433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40901455 PAW double counting = 18944.97336691 -18800.53346074 entropy T*S EENTRO = 0.04640418 eigenvalues EBANDS = -2146.52705332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62131563 eV energy without entropy = -383.66771982 energy(sigma->0) = -383.63678370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1618325E-02 (-0.1742564E-04) number of electron 184.0000022 magnetization augmentation part 6.1591460 magnetization Broyden mixing: rms(total) = 0.20498E-02 rms(broyden)= 0.20424E-02 rms(prec ) = 0.26409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 7.0712 3.3679 2.3683 1.8512 1.8512 0.9545 0.9545 1.2498 1.0963 1.0963 0.8296 0.8296 0.8872 0.7225 0.6007 0.6007 0.3252 0.6201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22482.76415402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40569274 PAW double counting = 18945.21068193 -18800.77055963 entropy T*S EENTRO = 0.04751690 eigenvalues EBANDS = -2146.21727899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62293396 eV energy without entropy = -383.67045086 energy(sigma->0) = -383.63877293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) : 0.2077622E-03 (-0.6965162E-05) number of electron 184.0000022 magnetization augmentation part 6.1589974 magnetization Broyden mixing: rms(total) = 0.21647E-02 rms(broyden)= 0.21639E-02 rms(prec ) = 0.26922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 7.0770 3.3996 2.3715 0.9337 1.7954 1.7954 1.2218 1.1259 1.1259 0.9380 0.9380 0.9072 0.8318 0.8318 0.6778 0.6001 0.6001 0.3252 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22482.68809864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40560369 PAW double counting = 18945.25836284 -18800.81829281 entropy T*S EENTRO = 0.04712754 eigenvalues EBANDS = -2146.29259593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62272620 eV energy without entropy = -383.66985374 energy(sigma->0) = -383.63843538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.1537579E-04 (-0.7537802E-06) number of electron 184.0000022 magnetization augmentation part 6.1590006 magnetization Broyden mixing: rms(total) = 0.19718E-02 rms(broyden)= 0.19716E-02 rms(prec ) = 0.25137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 7.2105 3.4054 2.2748 2.3056 2.0960 1.6272 1.1449 1.1449 1.1244 0.9568 0.9568 0.9432 0.8498 0.8498 0.6834 0.6834 0.7335 0.6009 0.6009 0.3252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22482.68702639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40563727 PAW double counting = 18945.21869371 -18800.77850138 entropy T*S EENTRO = 0.04702919 eigenvalues EBANDS = -2146.29374110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62274157 eV energy without entropy = -383.66977077 energy(sigma->0) = -383.63841797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1045695E-03 (-0.8304959E-05) number of electron 184.0000022 magnetization augmentation part 6.1590557 magnetization Broyden mixing: rms(total) = 0.19024E-02 rms(broyden)= 0.18992E-02 rms(prec ) = 0.23717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6453 7.4204 4.3663 3.6317 2.2718 2.0729 2.0729 1.1822 1.1822 1.1264 1.1264 0.9018 0.9018 0.9475 0.7343 0.7343 0.8060 0.8060 0.7396 0.6005 0.6005 0.3252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22482.57311011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40433557 PAW double counting = 18944.56888309 -18800.12769718 entropy T*S EENTRO = 0.04606818 eigenvalues EBANDS = -2146.40649280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62284614 eV energy without entropy = -383.66891433 energy(sigma->0) = -383.63820220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.6116201E-03 (-0.4533929E-04) number of electron 184.0000022 magnetization augmentation part 6.1592221 magnetization Broyden mixing: rms(total) = 0.35142E-02 rms(broyden)= 0.35085E-02 rms(prec ) = 0.37574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5716 7.4197 4.3786 3.6333 2.2734 2.0721 2.0721 1.1823 1.1823 1.1267 1.1267 0.9023 0.9023 0.9471 0.7334 0.7334 0.8058 0.8058 0.7398 0.6005 0.6005 0.3252 0.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22482.30573899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40008404 PAW double counting = 18942.74648924 -18798.30375609 entropy T*S EENTRO = 0.04431664 eigenvalues EBANDS = -2146.67001971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62345776 eV energy without entropy = -383.66777440 energy(sigma->0) = -383.63822998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8750342E-04 (-0.1868490E-04) number of electron 184.0000022 magnetization augmentation part 6.1593002 magnetization Broyden mixing: rms(total) = 0.49518E-02 rms(broyden)= 0.49512E-02 rms(prec ) = 0.51738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5792 7.4154 5.2434 3.6458 2.3434 2.0428 2.0428 1.2221 1.2221 1.1019 1.1019 0.9387 0.9387 0.9412 0.8096 0.8096 0.6559 0.6559 0.7364 0.6005 0.6005 0.3252 0.4633 0.4633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22482.25204606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39951854 PAW double counting = 18942.53325869 -18798.09050975 entropy T*S EENTRO = 0.04409027 eigenvalues EBANDS = -2146.72302408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62354527 eV energy without entropy = -383.66763554 energy(sigma->0) = -383.63824202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.4976147E-05 (-0.2905202E-05) number of electron 184.0000022 magnetization augmentation part 6.1593002 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16138.22346152 -Hartree energ DENC = -22482.13123341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39903606 PAW double counting = 18942.41872195 -18797.97566491 entropy T*S EENTRO = 0.04354243 eigenvalues EBANDS = -2146.84311947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62355024 eV energy without entropy = -383.66709268 energy(sigma->0) = -383.63806439 -------------------------------------------------------------------------------------------------------- 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 -57.1801 2 -57.2537 3 -57.2758 4 -58.0039 5 -57.8960 6 -58.3383 7 -92.8716 8 -92.8960 9 -93.1127 10 -92.9444 11 -92.9148 12 -93.6080 13 -93.9347 14 -93.4195 15 -93.0131 16 -93.1522 17 -79.1927 18 -79.6910 19 -79.8635 20 -79.4753 21 -80.0481 22 -80.1672 23 -80.9411 24 -80.5977 25 -72.0869 26 -72.2934 27 -72.4579 28 -72.1715 29 -72.6707 30 -72.3291 31 -41.2918 32 -41.2008 33 -43.2719 34 -41.0664 35 -41.0296 36 -41.0851 37 -41.1259 38 -41.1233 39 -41.1365 40 -44.1712 41 -43.7150 42 -39.8910 43 -39.8020 44 -39.9686 45 -39.9554 46 -39.8820 47 -39.9317 48 -43.0020 49 -43.0271 50 -43.1358 51 -43.1563 52 -42.1098 53 -42.0408 54 -43.8980 55 -41.6932 56 -41.6446 57 -41.7376 58 -42.1515 59 -42.1267 60 -42.1045 61 -45.2340 62 -45.0233 63 -40.1628 64 -40.1341 65 -40.0860 66 -40.0596 67 -40.0846 68 -40.0849 69 -43.4094 70 -43.3763 71 -43.0688 72 -43.0829 E-fermi : -5.3075 XC(G=0): -1.0787 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4610 2.00000 2 -24.8925 2.00000 3 -24.5852 2.00000 4 -24.3541 2.00000 5 -24.0607 2.00000 6 -23.9601 2.00000 7 -23.7531 2.00000 8 -23.4259 2.00000 9 -20.8327 2.00000 10 -20.6226 2.00000 11 -20.5020 2.00000 12 -20.4457 2.00000 13 -19.8075 2.00000 14 -19.6416 2.00000 15 -17.6305 2.00000 16 -17.1418 2.00000 17 -16.7737 2.00000 18 -16.7404 2.00000 19 -16.2863 2.00000 20 -15.9631 2.00000 21 -14.2034 2.00000 22 -13.8129 2.00000 23 -13.4926 2.00000 24 -13.0435 2.00000 25 -12.9917 2.00000 26 -12.8718 2.00000 27 -12.6902 2.00000 28 -12.5891 2.00000 29 -12.2083 2.00000 30 -12.0894 2.00000 31 -11.8116 2.00000 32 -11.6685 2.00000 33 -11.5695 2.00000 34 -11.5003 2.00000 35 -11.4536 2.00000 36 -11.4184 2.00000 37 -10.9416 2.00000 38 -10.5799 2.00000 39 -10.4592 2.00000 40 -10.4060 2.00000 41 -10.2041 2.00000 42 -10.0976 2.00000 43 -9.8692 2.00000 44 -9.8030 2.00000 45 -9.7533 2.00000 46 -9.7158 2.00000 47 -9.6603 2.00000 48 -9.5841 2.00000 49 -9.5130 2.00000 50 -9.4924 2.00000 51 -9.3383 2.00000 52 -9.2241 2.00000 53 -9.1710 2.00000 54 -9.1098 2.00000 55 -8.9890 2.00000 56 -8.9227 2.00000 57 -8.8389 2.00000 58 -8.7831 2.00000 59 -8.6958 2.00000 60 -8.5374 2.00000 61 -8.5278 2.00000 62 -8.5107 2.00000 63 -8.4225 2.00000 64 -8.3269 2.00000 65 -8.2526 2.00000 66 -8.2024 2.00000 67 -8.0400 2.00000 68 -7.8581 2.00000 69 -7.8269 2.00000 70 -7.7039 2.00000 71 -7.6046 2.00000 72 -7.5033 2.00000 73 -7.4479 2.00000 74 -7.4125 2.00000 75 -7.2888 2.00000 76 -7.2422 2.00000 77 -7.2359 2.00000 78 -7.1928 2.00000 79 -7.0335 2.00000 80 -6.9292 2.00000 81 -6.7589 2.00000 82 -6.5781 2.00000 83 -6.4535 2.00000 84 -6.4270 2.00000 85 -6.2707 2.00000 86 -6.2479 2.00000 87 -6.1746 2.00000 88 -5.7889 2.00347 89 -5.7179 2.01346 90 -5.5134 2.05590 91 -5.4984 2.03947 92 -5.4388 1.88769 93 -1.0745 -0.00000 94 -0.5988 -0.00000 95 -0.4272 -0.00000 96 -0.3500 -0.00000 97 -0.3153 -0.00000 98 -0.2047 -0.00000 99 -0.1097 -0.00000 100 0.1092 0.00000 101 0.1199 0.00000 102 0.1509 0.00000 103 0.2033 0.00000 104 0.2640 0.00000 105 0.3201 0.00000 106 0.3528 0.00000 107 0.4232 0.00000 108 0.4407 0.00000 109 0.4976 0.00000 110 0.5284 0.00000 111 0.5527 0.00000 112 0.5828 0.00000 113 0.5929 0.00000 114 0.6221 0.00000 115 0.6764 0.00000 116 0.7045 0.00000 117 0.7135 0.00000 118 0.7574 0.00000 119 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-0.026 -0.015 -3.084 1.333 -0.040 0.138 0.075 -0.004 0.015 0.008 0.055 -0.040 1.591 -0.003 0.002 0.139 0.004 -0.003 -0.170 0.138 -0.003 1.599 -0.011 0.004 0.130 0.003 -0.097 0.075 0.002 -0.011 1.603 -0.003 0.003 0.126 0.008 -0.004 0.139 0.004 -0.003 0.012 0.001 -0.000 -0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.015 0.008 -0.003 0.003 0.126 -0.000 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4685.39005 5597.71039 5855.11072 1741.58468 965.37424 -2188.19856 Hartree 6433.43471 7669.82096 8379.50140 1479.00425 793.98560 -2004.80029 E(xc) -723.14707 -723.90566 -725.15622 0.71069 0.40868 -0.20393 Local -13052.73702-15245.12879-16270.64787 -3195.54292 -1731.85956 4197.10140 n-local -65.62223 -62.70544 -66.39450 0.38161 0.47821 0.53700 augment 8.22266 9.79510 13.50617 -1.29370 -1.10622 -0.12028 Kinetic 2692.18581 2730.28109 2789.70594 -23.60126 -27.39639 -4.47851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5103425 -11.3696070 -11.6116221 1.2433526 -0.1154491 -0.1631688 in kB -1.6930283 -2.0240141 -2.0670975 0.2213413 -0.0205522 -0.0290473 external PRESSURE = -1.9280466 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 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0.341E-12 0.711E-14 0.104E+03 0.556E+02 -.583E+01 -.521E-01 -.151E+00 -.112E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96562 11.32156 6.19115 -0.026084 0.016246 -0.037448 10.83999 9.08630 8.36769 0.007752 -0.021793 0.027817 13.71781 9.90078 5.90254 -0.059293 -0.025456 0.009042 18.77629 12.53272 5.25586 0.023522 0.029323 0.003506 17.79231 10.64291 7.54330 0.001954 0.014244 -0.002567 19.12704 14.63997 7.56514 0.012596 0.005153 -0.001708 10.27364 10.79110 7.84935 -0.065685 0.014915 -0.032548 12.81358 11.52418 6.12504 -0.042081 0.034982 -0.009167 7.11489 10.84919 8.35902 -0.084780 -0.001901 0.031133 5.85331 9.11823 10.48460 0.005208 0.010265 -0.010614 6.54165 7.93052 7.74530 -0.005584 0.008436 0.014432 17.48361 11.29082 5.81982 0.043543 0.005363 0.002477 18.59227 14.30114 5.80559 0.035383 0.018451 -0.007441 17.28651 8.78695 3.72022 0.001282 -0.029535 0.015532 16.35355 6.09786 4.71684 -0.041009 -0.052114 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-0.013996 18.73622 12.54660 4.15174 0.029836 0.005825 -0.009006 16.13363 13.05757 5.68068 0.012653 0.008540 -0.001534 18.75192 10.10639 7.59523 0.004431 -0.004030 0.005077 17.00232 9.93708 7.84054 -0.018019 0.000582 -0.008477 17.81479 11.45315 8.28728 0.001586 0.012038 0.010965 18.96788 15.69547 7.83695 0.006166 -0.000972 0.003864 20.19411 14.41113 7.70619 0.014703 0.001589 0.019790 18.55583 14.02851 8.28009 0.003126 -0.000326 -0.012373 16.61847 15.51490 5.58792 0.016774 0.004490 -0.003650 19.95178 16.00415 5.13117 0.025708 0.038868 -0.000618 15.85869 8.74412 3.28724 -0.006132 0.010905 0.002291 18.16419 9.10492 2.55757 0.001499 0.011569 0.007164 16.95137 5.08201 5.63410 0.004507 0.007304 0.005826 15.24906 6.85629 5.36552 -0.008239 0.011478 0.006019 19.57870 6.83783 6.20669 0.005175 0.004243 -0.005893 19.41553 5.28846 4.32130 -0.002526 0.009331 0.000209 20.93257 8.45375 4.43003 0.002345 -0.004596 -0.001896 20.62051 7.69763 2.96526 -0.003825 0.002473 -0.013734 14.96836 5.69559 2.79887 0.004702 -0.000351 -0.002127 16.16038 4.52347 2.90482 -0.004667 0.015528 0.002388 ----------------------------------------------------------------------------------- total drift: 0.017653 0.015397 -0.015244 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6235502418 eV energy without entropy= -383.6670926759 energy(sigma->0) = -383.63806439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.181 2 0.672 1.505 0.017 2.194 3 0.673 1.509 0.017 2.199 4 0.671 1.495 0.013 2.180 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.958 0.332 1.957 8 0.673 0.959 0.314 1.947 9 0.674 0.967 0.277 1.918 10 0.679 0.981 0.235 1.895 11 0.680 0.980 0.236 1.896 12 0.664 0.958 0.336 1.959 13 0.672 0.959 0.317 1.949 14 0.671 0.964 0.276 1.911 15 0.678 0.982 0.237 1.897 16 0.679 0.979 0.239 1.896 17 1.245 2.948 0.011 4.204 18 1.233 2.981 0.004 4.218 19 1.244 2.944 0.010 4.198 20 1.248 2.939 0.011 4.197 21 1.244 2.950 0.010 4.204 22 1.230 2.989 0.004 4.222 23 1.239 2.960 0.009 4.209 24 1.245 2.945 0.011 4.201 25 0.976 2.186 0.006 3.168 26 0.962 2.239 0.014 3.214 27 0.965 2.230 0.014 3.208 28 0.974 2.196 0.006 3.176 29 0.959 2.244 0.014 3.217 30 0.962 2.238 0.014 3.214 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 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 0.163 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.165 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 0.161 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 0.160 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 55.80 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 299.220 User time (sec): 294.246 System time (sec): 4.974 Elapsed time (sec): 299.256 Maximum memory used (kb): 2882820. Average memory used (kb): N/A Minor page faults: 230000 Major page faults: 0 Voluntary context switches: 3500