vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:26:48 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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.369 0.431 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.522 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.508 0.243 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.375 0.426- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.341 0.568 0.609- 33 0.98 7 1.65 18 0.285 0.486 0.526- 9 1.64 7 1.65 19 0.413 0.627 0.514- 40 0.97 8 1.68 20 0.412 0.634 0.330- 41 0.97 8 1.66 21 0.610 0.326 0.494- 54 0.98 12 1.66 22 0.603 0.451 0.431- 14 1.65 12 1.65 23 0.585 0.215 0.386- 61 0.97 13 1.68 24 0.599 0.216 0.211- 62 0.97 13 1.67 25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76 26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72 27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73 28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76 29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72 30 0.691 0.624 0.634- 72 1.02 71 1.02 15 1.72 31 0.356 0.500 0.373- 1 1.10 32 0.332 0.578 0.401- 1 1.10 33 0.365 0.600 0.596- 17 0.98 34 0.366 0.390 0.521- 2 1.10 35 0.357 0.413 0.634- 2 1.10 36 0.405 0.442 0.577- 2 1.10 37 0.493 0.553 0.412- 3 1.10 38 0.459 0.495 0.351- 3 1.10 39 0.461 0.492 0.470- 3 1.10 40 0.439 0.656 0.524- 19 0.97 41 0.441 0.642 0.302- 20 0.97 42 0.227 0.537 0.634- 9 1.49 43 0.207 0.518 0.479- 9 1.49 44 0.164 0.336 0.688- 10 1.49 45 0.200 0.432 0.762- 10 1.49 46 0.274 0.321 0.549- 11 1.49 47 0.195 0.289 0.544- 11 1.49 48 0.256 0.379 0.382- 26 1.02 49 0.201 0.365 0.376- 26 1.02 50 0.129 0.504 0.696- 27 1.02 51 0.107 0.450 0.623- 27 1.02 52 0.566 0.374 0.263- 4 1.10 53 0.621 0.347 0.289- 4 1.10 54 0.608 0.279 0.477- 21 0.98 55 0.503 0.416 0.418- 5 1.10 56 0.520 0.405 0.530- 5 1.10 57 0.505 0.334 0.466- 5 1.10 58 0.499 0.189 0.263- 6 1.10 59 0.499 0.267 0.204- 6 1.10 60 0.488 0.265 0.320- 6 1.10 61 0.587 0.166 0.383- 23 0.97 62 0.586 0.212 0.153- 24 0.97 63 0.669 0.467 0.540- 14 1.49 64 0.679 0.495 0.383- 14 1.49 65 0.610 0.666 0.604- 15 1.49 66 0.621 0.551 0.659- 15 1.49 67 0.558 0.630 0.415- 16 1.50 68 0.624 0.699 0.426- 16 1.49 69 0.602 0.573 0.268- 29 1.02 70 0.650 0.615 0.274- 29 1.02 71 0.712 0.587 0.651- 30 1.02 72 0.708 0.663 0.607- 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) 0.356609160 0.540559610 0.422715000 0.369288810 0.431454740 0.569165850 0.460583860 0.526152660 0.411970190 0.585326330 0.342199140 0.309141050 0.521679880 0.383120040 0.463181760 0.508426280 0.242503560 0.267666980 0.337628920 0.507436490 0.533784450 0.411589180 0.583409470 0.418227670 0.232358110 0.491061370 0.556386150 0.176753690 0.408044690 0.679786580 0.228368320 0.342338260 0.523884910 0.580809600 0.375344280 0.426385320 0.569326570 0.253171400 0.291214360 0.646860460 0.495593040 0.459745240 0.637913090 0.604371400 0.597224990 0.607405480 0.630281350 0.407933060 0.340911830 0.567694690 0.609043110 0.284676450 0.485527150 0.525792440 0.413405410 0.627232030 0.513786190 0.411957110 0.634170990 0.330326250 0.609682370 0.326484410 0.494237940 0.603073680 0.450720120 0.431117810 0.584625430 0.214546910 0.385501400 0.599052340 0.216157350 0.211349340 0.212767380 0.412325070 0.587889970 0.229552210 0.354845340 0.410318960 0.129239370 0.456373450 0.672608620 0.631326400 0.576637470 0.486812600 0.618567700 0.610878510 0.298352910 0.690704770 0.624254480 0.633891390 0.356310330 0.500083910 0.372707910 0.331548940 0.577505820 0.400685540 0.364696460 0.599840530 0.595945970 0.365971940 0.390429660 0.520706400 0.356643110 0.413380560 0.633684180 0.405006360 0.442426640 0.577424580 0.492608040 0.553214820 0.411543280 0.459104400 0.495144220 0.351312940 0.461084500 0.492362700 0.469772240 0.438758850 0.656393540 0.523904140 0.440529380 0.642402470 0.302084780 0.226611200 0.536721250 0.634404070 0.206866100 0.517637050 0.478645820 0.163876820 0.336328420 0.687953170 0.199813540 0.432401700 0.761635650 0.274297240 0.320618220 0.548743670 0.195242260 0.288913500 0.544203590 0.256015100 0.378721660 0.382314250 0.201081940 0.365439470 0.376282540 0.129058660 0.503993730 0.696275540 0.106574490 0.450375160 0.622845310 0.565862160 0.374019180 0.263299430 0.620634540 0.347348650 0.289451840 0.607670260 0.279380440 0.476758330 0.502995710 0.415643670 0.417634920 0.520156020 0.405448560 0.530191250 0.504762110 0.334351180 0.465694360 0.499154980 0.189375510 0.263050560 0.499125030 0.266631620 0.204307000 0.488007250 0.265340610 0.320460640 0.587358180 0.166212980 0.383210300 0.585848950 0.212125540 0.152631600 0.668887210 0.466863010 0.540427660 0.678546600 0.495231720 0.383078270 0.610324900 0.666379000 0.603650440 0.621460240 0.551295440 0.658711380 0.557637950 0.629606070 0.415421250 0.624374380 0.699142060 0.425730990 0.602072860 0.572649450 0.268012470 0.650167590 0.614641420 0.273934510 0.712018400 0.586996060 0.651387450 0.707596730 0.663219690 0.606523640 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) 0.35660916 0.54055961 0.42271500 0.36928881 0.43145474 0.56916585 0.46058386 0.52615266 0.41197019 0.58532633 0.34219914 0.30914105 0.52167988 0.38312004 0.46318176 0.50842628 0.24250356 0.26766698 0.33762892 0.50743649 0.53378445 0.41158918 0.58340947 0.41822767 0.23235811 0.49106137 0.55638615 0.17675369 0.40804469 0.67978658 0.22836832 0.34233826 0.52388491 0.58080960 0.37534428 0.42638532 0.56932657 0.25317140 0.29121436 0.64686046 0.49559304 0.45974524 0.63791309 0.60437140 0.59722499 0.60740548 0.63028135 0.40793306 0.34091183 0.56769469 0.60904311 0.28467645 0.48552715 0.52579244 0.41340541 0.62723203 0.51378619 0.41195711 0.63417099 0.33032625 0.60968237 0.32648441 0.49423794 0.60307368 0.45072012 0.43111781 0.58462543 0.21454691 0.38550140 0.59905234 0.21615735 0.21134934 0.21276738 0.41232507 0.58788997 0.22955221 0.35484534 0.41031896 0.12923937 0.45637345 0.67260862 0.63132640 0.57663747 0.48681260 0.61856770 0.61087851 0.29835291 0.69070477 0.62425448 0.63389139 0.35631033 0.50008391 0.37270791 0.33154894 0.57750582 0.40068554 0.36469646 0.59984053 0.59594597 0.36597194 0.39042966 0.52070640 0.35664311 0.41338056 0.63368418 0.40500636 0.44242664 0.57742458 0.49260804 0.55321482 0.41154328 0.45910440 0.49514422 0.35131294 0.46108450 0.49236270 0.46977224 0.43875885 0.65639354 0.52390414 0.44052938 0.64240247 0.30208478 0.22661120 0.53672125 0.63440407 0.20686610 0.51763705 0.47864582 0.16387682 0.33632842 0.68795317 0.19981354 0.43240170 0.76163565 0.27429724 0.32061822 0.54874367 0.19524226 0.28891350 0.54420359 0.25601510 0.37872166 0.38231425 0.20108194 0.36543947 0.37628254 0.12905866 0.50399373 0.69627554 0.10657449 0.45037516 0.62284531 0.56586216 0.37401918 0.26329943 0.62063454 0.34734865 0.28945184 0.60767026 0.27938044 0.47675833 0.50299571 0.41564367 0.41763492 0.52015602 0.40544856 0.53019125 0.50476211 0.33435118 0.46569436 0.49915498 0.18937551 0.26305056 0.49912503 0.26663162 0.20430700 0.48800725 0.26534061 0.32046064 0.58735818 0.16621298 0.38321030 0.58584895 0.21212554 0.15263160 0.66888721 0.46686301 0.54042766 0.67854660 0.49523172 0.38307827 0.61032490 0.66637900 0.60365044 0.62146024 0.55129544 0.65871138 0.55763795 0.62960607 0.41542125 0.62437438 0.69914206 0.42573099 0.60207286 0.57264945 0.26801247 0.65016759 0.61464142 0.27393451 0.71201840 0.58699606 0.65138745 0.70759673 0.66321969 0.60652364 position of ions in cartesian coordinates (Angst): 10.69827480 10.81119220 6.34072500 11.07866430 8.62909480 8.53748775 13.81751580 10.52305320 6.17955285 17.55978990 6.84398280 4.63711575 15.65039640 7.66240080 6.94772640 15.25278840 4.85007120 4.01500470 10.12886760 10.14872980 8.00676675 12.34767540 11.66818940 6.27341505 6.97074330 9.82122740 8.34579225 5.30261070 8.16089380 10.19679870 6.85104960 6.84676520 7.85827365 17.42428800 7.50688560 6.39577980 17.07979710 5.06342800 4.36821540 19.40581380 9.91186080 6.89617860 19.13739270 12.08742800 8.95837485 18.22216440 12.60562700 6.11899590 10.22735490 11.35389380 9.13564665 8.54029350 9.71054300 7.88688660 12.40216230 12.54464060 7.70679285 12.35871330 12.68341980 4.95489375 18.29047110 6.52968820 7.41356910 18.09221040 9.01440240 6.46676715 17.53876290 4.29093820 5.78252100 17.97157020 4.32314700 3.17024010 6.38302140 8.24650140 8.81834955 6.88656630 7.09690680 6.15478440 3.87718110 9.12746900 10.08912930 18.93979200 11.53274940 7.30218900 18.55703100 12.21757020 4.47529365 20.72114310 12.48508960 9.50837085 10.68930990 10.00167820 5.59061865 9.94646820 11.55011640 6.01028310 10.94089380 11.99681060 8.93918955 10.97915820 7.80859320 7.81059600 10.69929330 8.26761120 9.50526270 12.15019080 8.84853280 8.66136870 14.77824120 11.06429640 6.17314920 13.77313200 9.90288440 5.26969410 13.83253500 9.84725400 7.04658360 13.16276550 13.12787080 7.85856210 13.21588140 12.84804940 4.53127170 6.79833600 10.73442500 9.51606105 6.20598300 10.35274100 7.17968730 4.91630460 6.72656840 10.31929755 5.99440620 8.64803400 11.42453475 8.22891720 6.41236440 8.23115505 5.85726780 5.77827000 8.16305385 7.68045300 7.57443320 5.73471375 6.03245820 7.30878940 5.64423810 3.87175980 10.07987460 10.44413310 3.19723470 9.00750320 9.34267965 16.97586480 7.48038360 3.94949145 18.61903620 6.94697300 4.34177760 18.23010780 5.58760880 7.15137495 15.08987130 8.31287340 6.26452380 15.60468060 8.10897120 7.95286875 15.14286330 6.68702360 6.98541540 14.97464940 3.78751020 3.94575840 14.97375090 5.33263240 3.06460500 14.64021750 5.30681220 4.80690960 17.62074540 3.32425960 5.74815450 17.57546850 4.24251080 2.28947400 20.06661630 9.33726020 8.10641490 20.35639800 9.90463440 5.74617405 18.30974700 13.32758000 9.05475660 18.64380720 11.02590880 9.88067070 16.72913850 12.59212140 6.23131875 18.73123140 13.98284120 6.38596485 18.06218580 11.45298900 4.02018705 19.50502770 12.29282840 4.10901765 21.36055200 11.73992120 9.77081175 21.22790190 13.26439380 9.09785460 -------------------------------------------------------------------------------------------------------- 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 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2382 Maximum index for augmentation-charges 4248 (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 : 306 total energy-change (2. order) : 0.1619388E+04 (-0.4228335E+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 = 15061.45747714 -Hartree energ DENC = -20579.21794726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84055470 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00686444 eigenvalues EBANDS = -932.54882141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1619.38807979 eV energy without entropy = 1619.38121535 energy(sigma->0) = 1619.38579164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319507E+04 (-0.1241419E+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 = 15061.45747714 -Hartree energ DENC = -20579.21794726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84055470 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04128395 eigenvalues EBANDS = -2252.09073427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 299.88058645 eV energy without entropy = 299.83930250 energy(sigma->0) = 299.86682513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6583381E+03 (-0.6548548E+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 = 15061.45747714 -Hartree energ DENC = -20579.21794726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84055470 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01623002 eigenvalues EBANDS = -2910.40375461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.45748782 eV energy without entropy = -358.47371784 energy(sigma->0) = -358.46289783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7489097E+02 (-0.7461407E+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 = 15061.45747714 -Hartree energ DENC = -20579.21794726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84055470 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03039977 eigenvalues EBANDS = -2985.30889223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.34845569 eV energy without entropy = -433.37885546 energy(sigma->0) = -433.35858895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1661646E+01 (-0.1658957E+01) number of electron 183.9999959 magnetization augmentation part 8.2893673 magnetization Broyden mixing: rms(total) = 0.42639E+01 rms(broyden)= 0.42613E+01 rms(prec ) = 0.44238E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -20579.21794726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84055470 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03060473 eigenvalues EBANDS = -2986.97074357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.01010207 eV energy without entropy = -435.04070680 energy(sigma->0) = -435.02030364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.4599858E+02 (-0.1496450E+02) number of electron 183.9999959 magnetization augmentation part 6.3959861 magnetization Broyden mixing: rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01 rms(prec ) = 0.21218E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21005.31908972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15649810 PAW double counting = 10128.10421647 -9982.61591150 entropy T*S EENTRO = 0.04451990 eigenvalues EBANDS = -2535.08093904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01152306 eV energy without entropy = -389.05604296 energy(sigma->0) = -389.02636303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3488104E+01 (-0.1277688E+01) number of electron 183.9999958 magnetization augmentation part 6.0998217 magnetization Broyden mixing: rms(total) = 0.10416E+01 rms(broyden)= 0.10413E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21145.95363977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.38440036 PAW double counting = 15044.05231925 -14899.28507672 entropy T*S EENTRO = 0.04619995 eigenvalues EBANDS = -2398.46680447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52341866 eV energy without entropy = -385.56961861 energy(sigma->0) = -385.53881864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1421405E+01 (-0.2745619E+00) number of electron 183.9999959 magnetization augmentation part 6.1971509 magnetization Broyden mixing: rms(total) = 0.43270E+00 rms(broyden)= 0.43263E+00 rms(prec ) = 0.45116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.2559 1.0710 1.0710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21215.67835613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32879205 PAW double counting = 17256.85018568 -17112.29103768 entropy T*S EENTRO = 0.01886173 eigenvalues EBANDS = -2331.02964182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10201345 eV energy without entropy = -384.12087518 energy(sigma->0) = -384.10830069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5779631E+00 (-0.6262262E-01) number of electron 183.9999958 magnetization augmentation part 6.1686699 magnetization Broyden mixing: rms(total) = 0.10196E+00 rms(broyden)= 0.10187E+00 rms(prec ) = 0.12144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 2.2739 1.0365 1.0365 1.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21295.39485841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48036307 PAW double counting = 18926.37518292 -18782.11649390 entropy T*S EENTRO = 0.03660688 eigenvalues EBANDS = -2254.60403365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52405036 eV energy without entropy = -383.56065724 energy(sigma->0) = -383.53625266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.4912639E-01 (-0.3334625E-01) number of electron 183.9999959 magnetization augmentation part 6.1544761 magnetization Broyden mixing: rms(total) = 0.11255E+00 rms(broyden)= 0.11230E+00 rms(prec ) = 0.12970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 2.2751 1.2790 1.0056 1.0056 0.3966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21318.70755675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13616357 PAW double counting = 19016.06556540 -18871.76125993 entropy T*S EENTRO = 0.04114503 eigenvalues EBANDS = -2231.94816401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47492397 eV energy without entropy = -383.51606900 energy(sigma->0) = -383.48863898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1918237E-01 (-0.1810113E-01) number of electron 183.9999958 magnetization augmentation part 6.1541399 magnetization Broyden mixing: rms(total) = 0.74267E-01 rms(broyden)= 0.73959E-01 rms(prec ) = 0.88103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 2.2706 1.3150 0.9795 0.9795 0.8202 0.3020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21322.21911331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20335478 PAW double counting = 19017.07043944 -18872.75004427 entropy T*S EENTRO = 0.04414620 eigenvalues EBANDS = -2228.50370718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45574160 eV energy without entropy = -383.49988780 energy(sigma->0) = -383.47045700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1037208E-01 (-0.4627352E-02) number of electron 183.9999958 magnetization augmentation part 6.1542700 magnetization Broyden mixing: rms(total) = 0.57276E-01 rms(broyden)= 0.57203E-01 rms(prec ) = 0.71583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 2.1778 2.1778 1.1028 1.1028 0.7170 0.7170 0.3306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21330.61802915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36197540 PAW double counting = 19017.25025615 -18872.89632027 entropy T*S EENTRO = 0.04363549 eigenvalues EBANDS = -2220.28606987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44536952 eV energy without entropy = -383.48900501 energy(sigma->0) = -383.45991468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1232482E-01 (-0.1368614E-01) number of electron 183.9999958 magnetization augmentation part 6.1546804 magnetization Broyden mixing: rms(total) = 0.71539E-01 rms(broyden)= 0.71256E-01 rms(prec ) = 0.81852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1568 2.3207 2.3207 1.1317 1.1317 0.8382 0.8382 0.3526 0.3203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21349.66923123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68023838 PAW double counting = 18984.28947387 -18839.86521096 entropy T*S EENTRO = 0.04415106 eigenvalues EBANDS = -2201.61164855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43304470 eV energy without entropy = -383.47719576 energy(sigma->0) = -383.44776172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.9858209E-02 (-0.6279140E-02) number of electron 183.9999958 magnetization augmentation part 6.1526041 magnetization Broyden mixing: rms(total) = 0.22665E-01 rms(broyden)= 0.22355E-01 rms(prec ) = 0.33004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 2.6881 2.6881 1.0600 1.0600 0.9307 0.9307 0.5389 0.4543 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21358.30921065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84837010 PAW double counting = 18989.05810021 -18844.62093728 entropy T*S EENTRO = 0.04256718 eigenvalues EBANDS = -2193.14125877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42318649 eV energy without entropy = -383.46575367 energy(sigma->0) = -383.43737555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2079497E-02 (-0.7871835E-03) number of electron 183.9999958 magnetization augmentation part 6.1507930 magnetization Broyden mixing: rms(total) = 0.18694E-01 rms(broyden)= 0.18675E-01 rms(prec ) = 0.25722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2209 3.0117 2.5456 1.0810 1.0810 1.1378 1.1378 0.9849 0.4667 0.4667 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21370.34560252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04460632 PAW double counting = 18974.00217063 -18829.54207642 entropy T*S EENTRO = 0.04214123 eigenvalues EBANDS = -2181.32568796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42526599 eV energy without entropy = -383.46740722 energy(sigma->0) = -383.43931307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1055406E-01 (-0.5026515E-03) number of electron 183.9999958 magnetization augmentation part 6.1488742 magnetization Broyden mixing: rms(total) = 0.16070E-01 rms(broyden)= 0.16058E-01 rms(prec ) = 0.21181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 3.4464 2.5102 1.3836 1.3836 1.0673 1.0673 0.9419 0.8604 0.5424 0.4438 0.2975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21378.19795604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12577428 PAW double counting = 18962.42074156 -18817.95702918 entropy T*S EENTRO = 0.04150026 eigenvalues EBANDS = -2173.56803367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43582005 eV energy without entropy = -383.47732032 energy(sigma->0) = -383.44965348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1196446E-01 (-0.2714863E-03) number of electron 183.9999958 magnetization augmentation part 6.1486987 magnetization Broyden mixing: rms(total) = 0.88722E-02 rms(broyden)= 0.88561E-02 rms(prec ) = 0.12349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 4.4236 2.5095 2.2394 1.0147 1.0147 1.1569 1.1569 0.9612 0.9022 0.5061 0.4565 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21386.29066722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18667906 PAW double counting = 18946.06433123 -18801.59372519 entropy T*S EENTRO = 0.04124260 eigenvalues EBANDS = -2165.55482774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44778452 eV energy without entropy = -383.48902712 energy(sigma->0) = -383.46153205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1045311E-01 (-0.2833551E-03) number of electron 183.9999958 magnetization augmentation part 6.1480849 magnetization Broyden mixing: rms(total) = 0.73863E-02 rms(broyden)= 0.73661E-02 rms(prec ) = 0.89174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 4.7526 2.5102 2.2720 1.1653 1.1653 1.1015 1.0941 1.0941 0.8786 0.8786 0.4945 0.4612 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21392.54570153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22984869 PAW double counting = 18939.16443938 -18794.69317498 entropy T*S EENTRO = 0.04057512 eigenvalues EBANDS = -2159.35340705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45823763 eV energy without entropy = -383.49881275 energy(sigma->0) = -383.47176267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.7264280E-02 (-0.9191429E-04) number of electron 183.9999958 magnetization augmentation part 6.1480871 magnetization Broyden mixing: rms(total) = 0.65424E-02 rms(broyden)= 0.65362E-02 rms(prec ) = 0.76829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 5.1627 2.4988 2.4988 1.4120 1.4120 0.9261 0.9261 1.1204 1.1204 1.0448 0.8105 0.5005 0.4589 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21394.36337237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23102559 PAW double counting = 18940.40543321 -18795.93374760 entropy T*S EENTRO = 0.04041367 eigenvalues EBANDS = -2157.54443715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46550191 eV energy without entropy = -383.50591558 energy(sigma->0) = -383.47897313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6187455E-02 (-0.3146510E-04) number of electron 183.9999958 magnetization augmentation part 6.1480454 magnetization Broyden mixing: rms(total) = 0.39681E-02 rms(broyden)= 0.39675E-02 rms(prec ) = 0.48504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5681 6.6126 2.9366 2.1834 2.1834 1.2451 1.2451 1.0880 1.0880 0.9345 0.9345 0.9075 0.9075 0.4986 0.4595 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21395.85045322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23254981 PAW double counting = 18945.71995773 -18801.24783173 entropy T*S EENTRO = 0.04039280 eigenvalues EBANDS = -2156.06548749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47168936 eV energy without entropy = -383.51208216 energy(sigma->0) = -383.48515363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5491308E-02 (-0.3222314E-04) number of electron 183.9999958 magnetization augmentation part 6.1483320 magnetization Broyden mixing: rms(total) = 0.21562E-02 rms(broyden)= 0.21489E-02 rms(prec ) = 0.26107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 6.8508 3.0315 2.3254 2.0145 1.1911 1.1911 1.2218 1.2218 0.9692 0.9692 0.9239 0.9239 0.8219 0.4986 0.4595 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.01726286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22492304 PAW double counting = 18946.24500035 -18801.77092281 entropy T*S EENTRO = 0.04032319 eigenvalues EBANDS = -2154.89842431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47718067 eV energy without entropy = -383.51750386 energy(sigma->0) = -383.49062173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1953422E-02 (-0.9831649E-05) number of electron 183.9999958 magnetization augmentation part 6.1482380 magnetization Broyden mixing: rms(total) = 0.15816E-02 rms(broyden)= 0.15769E-02 rms(prec ) = 0.19446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6127 7.3261 3.3898 2.2318 2.2318 1.4419 1.4419 1.2180 1.2180 0.9277 0.9277 0.9972 0.9972 0.9055 0.9055 0.4986 0.4595 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.17594070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22319480 PAW double counting = 18947.12559427 -18802.65171651 entropy T*S EENTRO = 0.04026268 eigenvalues EBANDS = -2154.73971137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47913409 eV energy without entropy = -383.51939677 energy(sigma->0) = -383.49255499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2196617E-02 (-0.9237418E-05) number of electron 183.9999958 magnetization augmentation part 6.1481059 magnetization Broyden mixing: rms(total) = 0.75354E-03 rms(broyden)= 0.75311E-03 rms(prec ) = 0.10277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6584 7.8012 4.0260 2.3294 2.3294 1.5306 1.5306 0.9405 0.9405 1.1041 1.1041 1.0001 1.0001 1.0904 0.9347 0.9347 0.4986 0.4595 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.33476210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21874601 PAW double counting = 18948.11339178 -18803.63959427 entropy T*S EENTRO = 0.04022658 eigenvalues EBANDS = -2154.57852144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48133071 eV energy without entropy = -383.52155729 energy(sigma->0) = -383.49473957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1245036E-02 (-0.6735811E-05) number of electron 183.9999958 magnetization augmentation part 6.1480388 magnetization Broyden mixing: rms(total) = 0.76877E-03 rms(broyden)= 0.76828E-03 rms(prec ) = 0.90327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6939 8.0395 4.4020 2.4017 2.4017 1.8247 1.3760 1.3760 1.2326 1.2326 1.0610 1.0610 0.9212 0.9212 0.9061 0.9061 0.8645 0.4986 0.4595 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.38343200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21641778 PAW double counting = 18948.94119772 -18804.46747267 entropy T*S EENTRO = 0.04016306 eigenvalues EBANDS = -2154.52863237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48257575 eV energy without entropy = -383.52273880 energy(sigma->0) = -383.49596343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.5285915E-03 (-0.3031133E-05) number of electron 183.9999958 magnetization augmentation part 6.1481198 magnetization Broyden mixing: rms(total) = 0.48270E-03 rms(broyden)= 0.48093E-03 rms(prec ) = 0.56645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7134 8.4506 4.7722 2.5541 2.5541 1.5355 1.5355 1.4538 1.4538 0.2973 0.9261 0.9261 1.0080 1.0080 0.4595 0.4986 1.0387 1.0387 1.0582 0.8492 0.8492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.36782640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21500314 PAW double counting = 18948.64842159 -18804.17458083 entropy T*S EENTRO = 0.04014600 eigenvalues EBANDS = -2154.54345057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48310434 eV energy without entropy = -383.52325034 energy(sigma->0) = -383.49648634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1902919E-03 (-0.6599113E-06) number of electron 183.9999958 magnetization augmentation part 6.1481091 magnetization Broyden mixing: rms(total) = 0.41298E-03 rms(broyden)= 0.41289E-03 rms(prec ) = 0.46958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7402 8.6129 5.0727 2.6920 2.6920 1.8249 1.5083 1.5083 1.4187 1.1414 1.1414 0.9288 0.9288 1.0620 1.0620 0.2973 0.4595 0.4986 1.0083 0.9069 0.9069 0.8737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.37745489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21489312 PAW double counting = 18948.53566962 -18804.06189990 entropy T*S EENTRO = 0.04013712 eigenvalues EBANDS = -2154.53382243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48329463 eV energy without entropy = -383.52343175 energy(sigma->0) = -383.49667367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1366922E-03 (-0.6125547E-06) number of electron 183.9999958 magnetization augmentation part 6.1480737 magnetization Broyden mixing: rms(total) = 0.26395E-03 rms(broyden)= 0.26378E-03 rms(prec ) = 0.31113E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7402 8.6248 5.4707 2.9133 2.5787 1.5859 1.5859 1.5572 1.5572 1.3390 0.9353 0.9353 1.0772 1.0772 1.0914 1.0914 0.2973 0.4595 0.4986 0.9433 0.9433 0.8607 0.8607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.37013918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21500220 PAW double counting = 18948.21047979 -18803.73680548 entropy T*S EENTRO = 0.04012956 eigenvalues EBANDS = -2154.54128094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48343132 eV energy without entropy = -383.52356088 energy(sigma->0) = -383.49680784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.6132331E-04 (-0.3221982E-06) number of electron 183.9999958 magnetization augmentation part 6.1480432 magnetization Broyden mixing: rms(total) = 0.23609E-03 rms(broyden)= 0.23577E-03 rms(prec ) = 0.26369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7458 8.7298 5.5711 3.1258 2.4747 1.9673 1.9673 1.3712 1.3712 1.1922 1.1922 1.3763 0.2973 0.9289 0.9289 0.4595 0.4986 1.0624 1.0624 0.9774 0.9774 0.8928 0.8928 0.8347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.36730277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21512980 PAW double counting = 18948.13105001 -18803.65741936 entropy T*S EENTRO = 0.04011453 eigenvalues EBANDS = -2154.54424759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48349265 eV energy without entropy = -383.52360718 energy(sigma->0) = -383.49686416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4543034E-04 (-0.1740327E-06) number of electron 183.9999958 magnetization augmentation part 6.1480475 magnetization Broyden mixing: rms(total) = 0.15534E-03 rms(broyden)= 0.15512E-03 rms(prec ) = 0.17499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7747 8.8344 5.7927 3.3885 2.4005 2.4005 2.0299 1.5170 1.5170 1.1424 1.1424 1.2550 1.2550 0.9284 0.9284 1.1716 1.0536 1.0536 0.2973 0.4595 0.4986 0.9283 0.9283 0.8521 0.8175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.36834898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21520372 PAW double counting = 18947.97626103 -18803.50263449 entropy T*S EENTRO = 0.04010336 eigenvalues EBANDS = -2154.54330545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48353808 eV energy without entropy = -383.52364143 energy(sigma->0) = -383.49690586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2859579E-04 (-0.2550788E-06) number of electron 183.9999958 magnetization augmentation part 6.1480956 magnetization Broyden mixing: rms(total) = 0.20415E-03 rms(broyden)= 0.20400E-03 rms(prec ) = 0.21644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7481 8.9331 5.8508 3.5380 2.4280 2.4280 1.8015 1.2269 1.2269 1.3392 1.3392 1.4451 1.4451 0.2973 0.9308 0.9308 0.4595 0.4986 1.0154 1.0154 1.0349 1.0349 0.9944 0.8316 0.8287 0.8287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.36027205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21499119 PAW double counting = 18947.87724451 -18803.40356245 entropy T*S EENTRO = 0.04009371 eigenvalues EBANDS = -2154.55124431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48356667 eV energy without entropy = -383.52366038 energy(sigma->0) = -383.49693124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6796850E-05 (-0.6982855E-07) number of electron 183.9999958 magnetization augmentation part 6.1480956 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15061.45747714 -Hartree energ DENC = -21397.35982029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21512345 PAW double counting = 18947.95210810 -18803.47843426 entropy T*S EENTRO = 0.04009354 eigenvalues EBANDS = -2154.55182673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48357347 eV energy without entropy = -383.52366701 energy(sigma->0) = -383.49693798 -------------------------------------------------------------------------------------------------------- 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 -57.6115 2 -57.5368 3 -57.9009 4 -57.7036 5 -57.5889 6 -58.0391 7 -93.1826 8 -93.4574 9 -93.2904 10 -93.0110 11 -92.9658 12 -93.2339 13 -93.6015 14 -93.2958 15 -93.0327 16 -93.1735 17 -79.4796 18 -79.9182 19 -80.4054 20 -80.1575 21 -79.5551 22 -79.9303 23 -80.5157 24 -80.2916 25 -72.1758 26 -72.3598 27 -72.5022 28 -72.1554 29 -72.6431 30 -72.3907 31 -41.7160 32 -41.6376 33 -43.5304 34 -41.3471 35 -41.2941 36 -41.3757 37 -41.7121 38 -41.7672 39 -41.6940 40 -44.7492 41 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----------------------------------------------------------------------------------- 10.69827 10.81119 6.34072 0.000892 0.017540 -0.006296 11.07866 8.62909 8.53749 0.002195 0.002502 -0.002290 13.81752 10.52305 6.17955 0.003037 0.011648 0.003086 17.55979 6.84398 4.63712 0.013174 0.005356 0.005669 15.65040 7.66240 6.94773 0.023858 -0.022761 -0.016585 15.25279 4.85007 4.01500 0.003534 0.000133 0.001762 10.12887 10.14873 8.00677 -0.028974 -0.003595 -0.007333 12.34768 11.66819 6.27342 -0.030619 0.015151 0.007278 6.97074 9.82123 8.34579 -0.026426 -0.000814 0.008931 5.30261 8.16089 10.19680 0.001710 0.000553 -0.005527 6.85105 6.84677 7.85827 -0.002269 0.000961 -0.001835 17.42429 7.50689 6.39578 0.016213 -0.035196 0.018060 17.07980 5.06343 4.36822 0.009167 -0.007445 -0.003181 19.40581 9.91186 6.89618 -0.019299 -0.026217 0.008986 19.13739 12.08743 8.95837 0.031258 0.004060 0.031351 18.22216 12.60563 6.11900 -0.012900 0.001488 0.028430 10.22735 11.35389 9.13565 0.006373 0.006037 0.001713 8.54029 9.71054 7.88689 0.052939 0.006121 -0.006016 12.40216 12.54464 7.70679 -0.012547 0.027094 -0.020948 12.35871 12.68342 4.95489 -0.010304 0.026248 0.009190 18.29047 6.52969 7.41357 0.031444 -0.000638 -0.028733 18.09221 9.01440 6.46677 0.025951 0.009849 0.016944 17.53876 4.29094 5.78252 -0.001125 0.004276 -0.003339 17.97157 4.32315 3.17024 0.002152 -0.001302 0.005288 6.38302 8.24650 8.81835 0.001874 0.003306 -0.000789 6.88657 7.09691 6.15478 0.001697 0.002527 0.000476 3.87718 9.12747 10.08913 0.002719 0.004364 0.006003 18.93979 11.53275 7.30219 0.002128 -0.000088 -0.011933 18.55703 12.21757 4.47529 0.044535 -0.043081 -0.081149 20.72114 12.48509 9.50837 -0.108233 -0.020586 0.000835 10.68931 10.00168 5.59062 0.002961 0.011472 0.002412 9.94647 11.55012 6.01028 -0.023730 -0.008603 -0.001406 10.94089 11.99681 8.93919 -0.005687 -0.002266 0.003069 10.97916 7.80859 7.81060 -0.002343 -0.000743 -0.000749 10.69929 8.26761 9.50526 -0.001838 0.001343 0.001388 12.15019 8.84853 8.66137 -0.003073 -0.000101 -0.001241 14.77824 11.06430 6.17315 -0.037026 0.009086 -0.003316 13.77313 9.90288 5.26969 -0.009264 0.030573 0.019741 13.83253 9.84725 7.04658 -0.017332 0.035094 -0.017849 13.16277 13.12787 7.85856 -0.008697 0.006923 0.006917 13.21588 12.84805 4.53127 -0.021893 0.016342 -0.004383 6.79834 10.73442 9.51606 -0.003027 -0.000090 -0.002687 6.20598 10.35274 7.17969 -0.001776 -0.001445 0.001611 4.91630 6.72657 10.31930 0.001223 0.002585 0.004371 5.99441 8.64803 11.42453 0.003951 0.004198 0.003344 8.22892 6.41236 8.23116 -0.001131 0.000569 -0.003307 5.85727 5.77827 8.16305 0.000533 0.000362 -0.001115 7.68045 7.57443 5.73471 -0.002160 0.000881 -0.000870 6.03246 7.30879 5.64424 -0.004081 0.004596 -0.001319 3.87176 10.07987 10.44413 0.002497 0.001922 -0.001244 3.19723 9.00750 9.34268 -0.002001 -0.000675 -0.000718 16.97586 7.48038 3.94949 0.006343 -0.000424 0.017660 18.61904 6.94697 4.34178 0.003373 -0.004310 -0.010442 18.23011 5.58761 7.15137 0.023286 -0.016787 0.010936 15.08987 8.31287 6.26452 -0.002265 -0.046649 -0.000743 15.60468 8.10897 7.95287 -0.002808 -0.024220 -0.003231 15.14286 6.68702 6.98542 0.036122 -0.031003 0.019130 14.97465 3.78751 3.94576 0.003035 -0.005826 0.001769 14.97375 5.33263 3.06461 -0.002509 -0.001933 0.002369 14.64022 5.30681 4.80691 0.001146 -0.002722 0.003312 17.62075 3.32426 5.74815 0.006592 -0.002394 -0.000541 17.57547 4.24251 2.28947 -0.001023 -0.001213 -0.007568 20.06662 9.33726 8.10641 -0.002549 0.001887 -0.010334 20.35640 9.90463 5.74617 0.000573 -0.002679 -0.008062 18.30975 13.32758 9.05476 0.003705 0.002283 -0.005137 18.64381 11.02591 9.88067 0.005733 -0.000156 -0.005670 16.72914 12.59212 6.23132 0.001279 -0.001473 0.001700 18.73123 13.98284 6.38596 0.000533 0.001438 -0.001338 18.06219 11.45299 4.02019 0.009981 0.030972 0.012690 19.50503 12.29283 4.10902 -0.055006 -0.008125 0.025000 21.36055 11.73992 9.77081 0.036997 -0.031717 0.012491 21.22790 13.26439 9.09785 0.037201 0.045538 -0.014689 ----------------------------------------------------------------------------------- total drift: 0.020425 0.027567 0.001992 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4835734694 eV energy without entropy= -383.5236670053 energy(sigma->0) = -383.49693798 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.504 0.017 2.193 3 0.673 1.507 0.017 2.196 4 0.672 1.492 0.013 2.177 5 0.673 1.509 0.017 2.199 6 0.672 1.504 0.017 2.193 7 0.666 0.958 0.334 1.958 8 0.672 0.962 0.318 1.953 9 0.674 0.965 0.273 1.912 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.667 0.961 0.335 1.963 13 0.672 0.958 0.318 1.948 14 0.674 0.966 0.272 1.912 15 0.678 0.981 0.237 1.897 16 0.679 0.979 0.239 1.898 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.201 20 1.246 2.942 0.011 4.199 21 1.245 2.946 0.011 4.202 22 1.235 2.973 0.005 4.213 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.963 2.236 0.014 3.212 30 0.964 2.237 0.014 3.214 31 0.159 0.002 0.000 0.162 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 0.160 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 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 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 292.935 User time (sec): 288.727 System time (sec): 4.208 Elapsed time (sec): 293.079 Maximum memory used (kb): 2833004. Average memory used (kb): N/A Minor page faults: 249402 Major page faults: 0 Voluntary context switches: 3361