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 01:35:21 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.551 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.543 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.457 0.260- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.474 0.577 0.422- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.565- 5 1.10 56 0.530 0.544 0.461- 5 1.10 57 0.537 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212899340 0.527292920 0.322472630 0.264863200 0.397121970 0.273640680 0.134670130 0.456037550 0.223757100 0.647394320 0.638607410 0.490124850 0.551455910 0.581162890 0.492687890 0.597368640 0.775663120 0.490065700 0.266824960 0.490301870 0.280709420 0.166217290 0.535738180 0.241480060 0.358285510 0.539489170 0.356758110 0.447078450 0.474749080 0.356921030 0.372623160 0.422401970 0.481270070 0.608074460 0.574835640 0.442586940 0.644952800 0.725221280 0.445321810 0.638099450 0.422090340 0.438663100 0.573292570 0.320590120 0.368313860 0.568001970 0.366588220 0.562970140 0.279424220 0.523338060 0.182879830 0.306806180 0.510596450 0.351623670 0.190680680 0.561631400 0.147221500 0.130867970 0.596823950 0.268446360 0.605317870 0.583059270 0.332827080 0.627521810 0.499981000 0.466554810 0.640602430 0.714425950 0.334837810 0.692566310 0.766565020 0.460970150 0.392942100 0.476550110 0.398438540 0.343515440 0.460180770 0.566598950 0.468300030 0.554871930 0.361917110 0.592820590 0.369920320 0.456885770 0.603340920 0.385342910 0.650053740 0.608210160 0.257946670 0.330879890 0.201298370 0.498661950 0.380934270 0.220759790 0.578116930 0.346636080 0.253922970 0.543498750 0.152103080 0.259714970 0.374110350 0.339460030 0.296582800 0.378060690 0.246909600 0.238089620 0.380009750 0.228962120 0.108156820 0.462257810 0.173697140 0.119131190 0.438307900 0.285948740 0.157075130 0.416237120 0.200130050 0.172192190 0.584709830 0.103995690 0.102481630 0.584515840 0.294519020 0.374668070 0.559467940 0.266925980 0.357163640 0.598311850 0.417765030 0.471496490 0.422866490 0.409961520 0.449588700 0.457484220 0.260498960 0.341193020 0.373235690 0.440881440 0.412133490 0.388130260 0.520398040 0.311913060 0.476677500 0.555612660 0.359521190 0.490589880 0.610545910 0.492168310 0.569540330 0.317735700 0.474160870 0.576976550 0.421834460 0.643176800 0.640070500 0.563191370 0.681424390 0.619835370 0.477719080 0.617805550 0.625300140 0.310841310 0.551138580 0.571099860 0.564594800 0.530124210 0.543555450 0.460832080 0.536517230 0.630690700 0.480790540 0.596595820 0.826081220 0.460642530 0.599409460 0.781177710 0.563012200 0.565293900 0.751516240 0.474866480 0.648663910 0.751811210 0.296886110 0.692908200 0.801597460 0.505602480 0.649656790 0.417060570 0.341909870 0.677303510 0.401765140 0.493483700 0.531473060 0.288723660 0.401147140 0.565062860 0.363538870 0.288760970 0.530902670 0.415994750 0.569675840 0.550924540 0.297117010 0.575044490 0.609891900 0.433952030 0.665210650 0.630370170 0.356238180 0.663408370 0.632841280 0.269066920 0.286713200 0.617761860 0.220216770 0.372140850 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) 0.21289934 0.52729292 0.32247263 0.26486320 0.39712197 0.27364068 0.13467013 0.45603755 0.22375710 0.64739432 0.63860741 0.49012485 0.55145591 0.58116289 0.49268789 0.59736864 0.77566312 0.49006570 0.26682496 0.49030187 0.28070942 0.16621729 0.53573818 0.24148006 0.35828551 0.53948917 0.35675811 0.44707845 0.47474908 0.35692103 0.37262316 0.42240197 0.48127007 0.60807446 0.57483564 0.44258694 0.64495280 0.72522128 0.44532181 0.63809945 0.42209034 0.43866310 0.57329257 0.32059012 0.36831386 0.56800197 0.36658822 0.56297014 0.27942422 0.52333806 0.18287983 0.30680618 0.51059645 0.35162367 0.19068068 0.56163140 0.14722150 0.13086797 0.59682395 0.26844636 0.60531787 0.58305927 0.33282708 0.62752181 0.49998100 0.46655481 0.64060243 0.71442595 0.33483781 0.69256631 0.76656502 0.46097015 0.39294210 0.47655011 0.39843854 0.34351544 0.46018077 0.56659895 0.46830003 0.55487193 0.36191711 0.59282059 0.36992032 0.45688577 0.60334092 0.38534291 0.65005374 0.60821016 0.25794667 0.33087989 0.20129837 0.49866195 0.38093427 0.22075979 0.57811693 0.34663608 0.25392297 0.54349875 0.15210308 0.25971497 0.37411035 0.33946003 0.29658280 0.37806069 0.24690960 0.23808962 0.38000975 0.22896212 0.10815682 0.46225781 0.17369714 0.11913119 0.43830790 0.28594874 0.15707513 0.41623712 0.20013005 0.17219219 0.58470983 0.10399569 0.10248163 0.58451584 0.29451902 0.37466807 0.55946794 0.26692598 0.35716364 0.59831185 0.41776503 0.47149649 0.42286649 0.40996152 0.44958870 0.45748422 0.26049896 0.34119302 0.37323569 0.44088144 0.41213349 0.38813026 0.52039804 0.31191306 0.47667750 0.55561266 0.35952119 0.49058988 0.61054591 0.49216831 0.56954033 0.31773570 0.47416087 0.57697655 0.42183446 0.64317680 0.64007050 0.56319137 0.68142439 0.61983537 0.47771908 0.61780555 0.62530014 0.31084131 0.55113858 0.57109986 0.56459480 0.53012421 0.54355545 0.46083208 0.53651723 0.63069070 0.48079054 0.59659582 0.82608122 0.46064253 0.59940946 0.78117771 0.56301220 0.56529390 0.75151624 0.47486648 0.64866391 0.75181121 0.29688611 0.69290820 0.80159746 0.50560248 0.64965679 0.41706057 0.34190987 0.67730351 0.40176514 0.49348370 0.53147306 0.28872366 0.40114714 0.56506286 0.36353887 0.28876097 0.53090267 0.41599475 0.56967584 0.55092454 0.29711701 0.57504449 0.60989190 0.43395203 0.66521065 0.63037017 0.35623818 0.66340837 0.63284128 0.26906692 0.28671320 0.61776186 0.22021677 0.37214085 position of ions in cartesian coordinates (Angst): 6.38698020 10.54585840 4.83708945 7.94589600 7.94243940 4.10461020 4.04010390 9.12075100 3.35635650 19.42182960 12.77214820 7.35187275 16.54367730 11.62325780 7.39031835 17.92105920 15.51326240 7.35098550 8.00474880 9.80603740 4.21064130 4.98651870 10.71476360 3.62220090 10.74856530 10.78978340 5.35137165 13.41235350 9.49498160 5.35381545 11.17869480 8.44803940 7.21905105 18.24223380 11.49671280 6.63880410 19.34858400 14.50442560 6.67982715 19.14298350 8.44180680 6.57994650 17.19877710 6.41180240 5.52470790 17.04005910 7.33176440 8.44455210 8.38272660 10.46676120 2.74319745 9.20418540 10.21192900 5.27435505 5.72042040 11.23262800 2.20832250 3.92603910 11.93647900 4.02669540 18.15953610 11.66118540 4.99240620 18.82565430 9.99962000 6.99832215 19.21807290 14.28851900 5.02256715 20.77698930 15.33130040 6.91455225 11.78826300 9.53100220 5.97657810 10.30546320 9.20361540 8.49898425 14.04900090 11.09743860 5.42875665 17.78461770 7.39840640 6.85328655 18.10022760 7.70685820 9.75080610 18.24630480 5.15893340 4.96319835 6.03895110 9.97323900 5.71401405 6.62279370 11.56233860 5.19954120 7.61768910 10.86997500 2.28154620 7.79144910 7.48220700 5.09190045 8.89748400 7.56121380 3.70364400 7.14268860 7.60019500 3.43443180 3.24470460 9.24515620 2.60545710 3.57393570 8.76615800 4.28923110 4.71225390 8.32474240 3.00195075 5.16576570 11.69419660 1.55993535 3.07444890 11.69031680 4.41778530 11.24004210 11.18935880 4.00388970 10.71490920 11.96623700 6.26647545 14.14489470 8.45732980 6.14942280 13.48766100 9.14968440 3.90748440 10.23579060 7.46471380 6.61322160 12.36400470 7.76260520 7.80597060 9.35739180 9.53355000 8.33418990 10.78563570 9.81179760 9.15818865 14.76504930 11.39080660 4.76603550 14.22482610 11.53953100 6.32751690 19.29530400 12.80141000 8.44787055 20.44273170 12.39670740 7.16578620 18.53416650 12.50600280 4.66261965 16.53415740 11.42199720 8.46892200 15.90372630 10.87110900 6.91248120 16.09551690 12.61381400 7.21185810 17.89787460 16.52162440 6.90963795 17.98228380 15.62355420 8.44518300 16.95881700 15.03032480 7.12299720 19.45991730 15.03622420 4.45329165 20.78724600 16.03194920 7.58403720 19.48970370 8.34121140 5.12864805 20.31910530 8.03530280 7.40225550 15.94419180 5.77447320 6.01720710 16.95188580 7.27077740 4.33141455 15.92708010 8.31989500 8.54513760 16.52773620 5.94234020 8.62566735 18.29675700 8.67904060 9.97815975 18.91110510 7.12476360 9.95112555 18.98523840 5.38133840 4.30069800 18.53285580 4.40433540 5.58211275 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450612E+04 (-0.4421291E+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 = 14628.07354164 -Hartree energ DENC = -20144.72328725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10674346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01216733 eigenvalues EBANDS = -1102.70756468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.61155269 eV energy without entropy = 1450.59938536 energy(sigma->0) = 1450.60749691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217956E+04 (-0.1143023E+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 = 14628.07354164 -Hartree energ DENC = -20144.72328725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10674346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06028788 eigenvalues EBANDS = -2320.71200544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.65523248 eV energy without entropy = 232.59494460 energy(sigma->0) = 232.63513652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5936891E+03 (-0.5904630E+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 = 14628.07354164 -Hartree energ DENC = -20144.72328725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10674346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02364392 eigenvalues EBANDS = -2914.36444479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.03385083 eV energy without entropy = -361.05749475 energy(sigma->0) = -361.04173214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7213295E+02 (-0.7188980E+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 = 14628.07354164 -Hartree energ DENC = -20144.72328725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10674346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03932879 eigenvalues EBANDS = -2986.51308025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.16680143 eV energy without entropy = -433.20613022 energy(sigma->0) = -433.17991103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1647450E+01 (-0.1644633E+01) number of electron 184.0000106 magnetization augmentation part 8.2831929 magnetization Broyden mixing: rms(total) = 0.42625E+01 rms(broyden)= 0.42600E+01 rms(prec ) = 0.44222E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20144.72328725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10674346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03966408 eigenvalues EBANDS = -2988.16086567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81425155 eV energy without entropy = -434.85391563 energy(sigma->0) = -434.82747291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585955E+02 (-0.1471080E+02) number of electron 184.0000090 magnetization augmentation part 6.3929608 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01 rms(prec ) = 0.21194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20572.96969725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.36811288 PAW double counting = 10131.81564188 -9986.32349533 entropy T*S EENTRO = 0.05167710 eigenvalues EBANDS = -2534.21218890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.95470238 eV energy without entropy = -389.00637948 energy(sigma->0) = -388.97192808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3452570E+01 (-0.1345578E+01) number of electron 184.0000090 magnetization augmentation part 6.1007602 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20716.27285750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.57063311 PAW double counting = 15044.60817543 -14899.84475661 entropy T*S EENTRO = 0.03616015 eigenvalues EBANDS = -2394.91473429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50213248 eV energy without entropy = -385.53829263 energy(sigma->0) = -385.51418586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1450849E+01 (-0.2347553E+00) number of electron 184.0000092 magnetization augmentation part 6.1962722 magnetization Broyden mixing: rms(total) = 0.43473E+00 rms(broyden)= 0.43466E+00 rms(prec ) = 0.45385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2583 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20789.70664131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53623126 PAW double counting = 17265.81095478 -17121.25920004 entropy T*S EENTRO = 0.04305279 eigenvalues EBANDS = -2323.79092796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05128323 eV energy without entropy = -384.09433602 energy(sigma->0) = -384.06563416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5452431E+00 (-0.1228112E+00) number of electron 184.0000092 magnetization augmentation part 6.1693494 magnetization Broyden mixing: rms(total) = 0.14157E+00 rms(broyden)= 0.14139E+00 rms(prec ) = 0.16140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 2.2716 1.1341 0.9349 0.9349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20871.68471819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65975218 PAW double counting = 18943.52302410 -18799.27692687 entropy T*S EENTRO = 0.04116240 eigenvalues EBANDS = -2245.08358102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50604016 eV energy without entropy = -383.54720256 energy(sigma->0) = -383.51976096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6152532E-01 (-0.4115594E-01) number of electron 184.0000091 magnetization augmentation part 6.1621717 magnetization Broyden mixing: rms(total) = 0.12721E+00 rms(broyden)= 0.12690E+00 rms(prec ) = 0.14505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1722 2.3194 1.0611 1.0611 0.7097 0.7097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20889.26864601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10499890 PAW double counting = 19006.12664403 -18861.85084332 entropy T*S EENTRO = 0.05382617 eigenvalues EBANDS = -2227.92574184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44451484 eV energy without entropy = -383.49834101 energy(sigma->0) = -383.46245690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3417171E-01 (-0.3160808E-01) number of electron 184.0000091 magnetization augmentation part 6.1574704 magnetization Broyden mixing: rms(total) = 0.88056E-01 rms(broyden)= 0.87780E-01 rms(prec ) = 0.10573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 2.2826 1.2690 0.9447 0.9447 0.8275 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20897.41678742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32366202 PAW double counting = 19052.26457714 -18907.97615398 entropy T*S EENTRO = 0.04833524 eigenvalues EBANDS = -2219.96922337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41034313 eV energy without entropy = -383.45867837 energy(sigma->0) = -383.42645488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1314759E-01 (-0.4278680E-02) number of electron 184.0000092 magnetization augmentation part 6.1593506 magnetization Broyden mixing: rms(total) = 0.97429E-01 rms(broyden)= 0.97192E-01 rms(prec ) = 0.11165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 2.1972 1.6065 1.0518 1.0518 0.6164 0.6164 0.3308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20908.65061597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49702773 PAW double counting = 19043.64711762 -18899.31735761 entropy T*S EENTRO = 0.05380288 eigenvalues EBANDS = -2208.94241743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39719555 eV energy without entropy = -383.45099843 energy(sigma->0) = -383.41512984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1952178E-01 (-0.4717740E-02) number of electron 184.0000092 magnetization augmentation part 6.1548788 magnetization Broyden mixing: rms(total) = 0.68208E-01 rms(broyden)= 0.67867E-01 rms(prec ) = 0.81622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1193 2.2218 2.2218 1.1158 1.1158 0.8508 0.4825 0.4825 0.4632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20917.90599465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65652964 PAW double counting = 19028.40616267 -18884.04935166 entropy T*S EENTRO = 0.05333907 eigenvalues EBANDS = -2199.85360606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37767376 eV energy without entropy = -383.43101283 energy(sigma->0) = -383.39545345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1430170E-01 (-0.8759160E-02) number of electron 184.0000092 magnetization augmentation part 6.1540700 magnetization Broyden mixing: rms(total) = 0.48897E-01 rms(broyden)= 0.48660E-01 rms(prec ) = 0.58640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 2.4950 2.4950 1.1363 1.1363 0.9157 0.6958 0.6958 0.4059 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20936.47137135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95102393 PAW double counting = 19012.50346291 -18868.09718672 entropy T*S EENTRO = 0.05194913 eigenvalues EBANDS = -2181.61649719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36337206 eV energy without entropy = -383.41532118 energy(sigma->0) = -383.38068843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7065191E-03 (-0.2844391E-02) number of electron 184.0000092 magnetization augmentation part 6.1539313 magnetization Broyden mixing: rms(total) = 0.75489E-01 rms(broyden)= 0.75395E-01 rms(prec ) = 0.84206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 2.6810 2.6810 1.1098 1.1098 0.9366 0.7159 0.7159 0.5561 0.4083 0.4083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20949.20002461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13590803 PAW double counting = 19004.76041288 -18860.33176213 entropy T*S EENTRO = 0.05491507 eigenvalues EBANDS = -2169.09877505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36407858 eV energy without entropy = -383.41899365 energy(sigma->0) = -383.38238360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.4499262E-02 (-0.1078733E-02) number of electron 184.0000092 magnetization augmentation part 6.1510035 magnetization Broyden mixing: rms(total) = 0.26185E-01 rms(broyden)= 0.25867E-01 rms(prec ) = 0.32229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 3.2522 2.5159 1.0921 1.0921 1.0759 0.7075 0.7075 0.6850 0.6850 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20956.90677807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23737336 PAW double counting = 18990.09450607 -18845.65579243 entropy T*S EENTRO = 0.04899439 eigenvalues EBANDS = -2161.49312986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35957931 eV energy without entropy = -383.40857370 energy(sigma->0) = -383.37591078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6566877E-02 (-0.1453211E-02) number of electron 184.0000092 magnetization augmentation part 6.1497477 magnetization Broyden mixing: rms(total) = 0.18568E-01 rms(broyden)= 0.18441E-01 rms(prec ) = 0.23369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 3.4877 2.5035 1.2882 1.2882 0.9748 0.9748 0.8165 0.8165 0.6439 0.6439 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20965.00780158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32409621 PAW double counting = 18975.40118737 -18830.95368741 entropy T*S EENTRO = 0.05070281 eigenvalues EBANDS = -2153.49589081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36614619 eV energy without entropy = -383.41684900 energy(sigma->0) = -383.38304713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1152476E-01 (-0.8737165E-03) number of electron 184.0000092 magnetization augmentation part 6.1491066 magnetization Broyden mixing: rms(total) = 0.21109E-01 rms(broyden)= 0.21050E-01 rms(prec ) = 0.24446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3011 4.6342 2.5339 2.1600 1.0626 1.0626 0.9864 0.9864 0.7090 0.7090 0.6327 0.6327 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20972.22639171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36695186 PAW double counting = 18964.48332958 -18820.03381541 entropy T*S EENTRO = 0.05033667 eigenvalues EBANDS = -2146.33332918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37767095 eV energy without entropy = -383.42800763 energy(sigma->0) = -383.39444984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8461084E-02 (-0.4850968E-03) number of electron 184.0000092 magnetization augmentation part 6.1488986 magnetization Broyden mixing: rms(total) = 0.11680E-01 rms(broyden)= 0.11608E-01 rms(prec ) = 0.13272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 4.6638 2.4659 2.2512 1.0777 1.0777 1.0067 0.8823 0.8823 0.6994 0.6994 0.6210 0.6210 0.4026 0.4026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20979.51749058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40708015 PAW double counting = 18950.57974657 -18806.12775964 entropy T*S EENTRO = 0.04968570 eigenvalues EBANDS = -2139.09264147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38613204 eV energy without entropy = -383.43581774 energy(sigma->0) = -383.40269394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4801899E-02 (-0.1177696E-03) number of electron 184.0000092 magnetization augmentation part 6.1492835 magnetization Broyden mixing: rms(total) = 0.10225E-01 rms(broyden)= 0.10214E-01 rms(prec ) = 0.11576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 5.0608 2.4425 2.4425 1.1319 1.1465 1.1465 1.0506 1.0506 0.6913 0.6913 0.5920 0.5920 0.5865 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20980.62231513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40955244 PAW double counting = 18954.43610656 -18809.98500517 entropy T*S EENTRO = 0.05015566 eigenvalues EBANDS = -2137.99467553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39093394 eV energy without entropy = -383.44108960 energy(sigma->0) = -383.40765249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6937426E-02 (-0.4156277E-04) number of electron 184.0000092 magnetization augmentation part 6.1488729 magnetization Broyden mixing: rms(total) = 0.10939E-01 rms(broyden)= 0.10937E-01 rms(prec ) = 0.12112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 5.9851 2.8783 2.4889 1.4297 1.2646 1.2646 0.9689 0.9689 0.6840 0.6840 0.6942 0.6942 0.6269 0.6269 0.4023 0.4023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20982.51001322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41050580 PAW double counting = 18960.03678073 -18815.58641694 entropy T*S EENTRO = 0.05000852 eigenvalues EBANDS = -2136.11398349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39787136 eV energy without entropy = -383.44787989 energy(sigma->0) = -383.41454087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5587569E-02 (-0.4788433E-04) number of electron 184.0000092 magnetization augmentation part 6.1489156 magnetization Broyden mixing: rms(total) = 0.48683E-02 rms(broyden)= 0.48338E-02 rms(prec ) = 0.54548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 6.7833 3.1049 2.4097 1.9464 1.1701 1.1701 0.9527 0.9527 0.8836 0.8836 0.6889 0.6889 0.6215 0.6215 0.4023 0.4023 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20984.00804040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40461709 PAW double counting = 18963.00570507 -18818.55445245 entropy T*S EENTRO = 0.05013246 eigenvalues EBANDS = -2134.61666794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40345893 eV energy without entropy = -383.45359139 energy(sigma->0) = -383.42016975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3182896E-02 (-0.3148259E-04) number of electron 184.0000092 magnetization augmentation part 6.1492466 magnetization Broyden mixing: rms(total) = 0.26802E-02 rms(broyden)= 0.26537E-02 rms(prec ) = 0.30634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 6.9790 3.3688 2.4063 2.0349 1.1316 1.1316 1.1842 1.1842 0.8912 0.8912 0.6893 0.6893 0.6972 0.6972 0.6178 0.6178 0.4023 0.4023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20984.58219434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39889797 PAW double counting = 18963.88701178 -18819.43431085 entropy T*S EENTRO = 0.05003428 eigenvalues EBANDS = -2134.04132791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40664183 eV energy without entropy = -383.45667611 energy(sigma->0) = -383.42331992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2553432E-02 (-0.1401689E-04) number of electron 184.0000092 magnetization augmentation part 6.1491212 magnetization Broyden mixing: rms(total) = 0.35762E-02 rms(broyden)= 0.35724E-02 rms(prec ) = 0.39483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 7.2675 3.5222 2.3906 2.0094 2.0094 1.1567 1.0708 1.0708 0.9566 0.8578 0.8578 0.6899 0.6899 0.4023 0.4023 0.6196 0.6196 0.6538 0.6538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20984.80366021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39574892 PAW double counting = 18966.11033289 -18821.65771503 entropy T*S EENTRO = 0.05006188 eigenvalues EBANDS = -2133.81921095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40919526 eV energy without entropy = -383.45925714 energy(sigma->0) = -383.42588255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1268517E-02 (-0.4762907E-05) number of electron 184.0000092 magnetization augmentation part 6.1490483 magnetization Broyden mixing: rms(total) = 0.24840E-02 rms(broyden)= 0.24829E-02 rms(prec ) = 0.27307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5329 7.7364 4.0915 2.4514 2.4514 1.9762 1.0381 1.0381 0.6907 0.6907 1.1341 0.9708 0.9708 1.0277 0.4023 0.4023 0.9191 0.6213 0.6213 0.7122 0.7122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20984.90839712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39346006 PAW double counting = 18966.39073807 -18821.93794580 entropy T*S EENTRO = 0.04998714 eigenvalues EBANDS = -2133.71355336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41046378 eV energy without entropy = -383.46045091 energy(sigma->0) = -383.42712616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1004145E-02 (-0.5216794E-05) number of electron 184.0000092 magnetization augmentation part 6.1490070 magnetization Broyden mixing: rms(total) = 0.70606E-03 rms(broyden)= 0.69289E-03 rms(prec ) = 0.80854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5652 7.9737 4.5857 2.5841 2.5841 1.6562 1.6562 1.0359 1.0359 1.1265 1.0663 1.0663 0.6902 0.6902 0.8699 0.8699 0.4023 0.4023 0.6206 0.6206 0.6662 0.6662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20984.97788532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39090625 PAW double counting = 18966.63439893 -18822.18159426 entropy T*S EENTRO = 0.04995725 eigenvalues EBANDS = -2133.64249800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41146792 eV energy without entropy = -383.46142517 energy(sigma->0) = -383.42812034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3594347E-03 (-0.1220400E-05) number of electron 184.0000092 magnetization augmentation part 6.1489660 magnetization Broyden mixing: rms(total) = 0.73700E-03 rms(broyden)= 0.73589E-03 rms(prec ) = 0.84389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5719 8.2113 4.8749 2.6365 2.6365 1.6592 1.6592 1.0779 1.0779 1.1312 1.1312 0.6904 0.6904 1.0356 0.9071 0.9071 0.4023 0.4023 0.6208 0.6208 0.8329 0.6886 0.6886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20985.01975859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39072475 PAW double counting = 18966.78891849 -18822.33631520 entropy T*S EENTRO = 0.05000494 eigenvalues EBANDS = -2133.60064899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41182736 eV energy without entropy = -383.46183230 energy(sigma->0) = -383.42849567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1463240E-03 (-0.7901100E-06) number of electron 184.0000092 magnetization augmentation part 6.1489247 magnetization Broyden mixing: rms(total) = 0.63929E-03 rms(broyden)= 0.63588E-03 rms(prec ) = 0.70865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5952 8.2307 5.2286 2.7406 2.7406 1.6989 1.6989 1.3996 1.3996 1.0817 1.0817 0.6902 0.6902 1.0396 1.0396 0.8782 0.8782 0.4023 0.4023 0.6210 0.6210 0.7362 0.6950 0.6950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20985.03850799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39068201 PAW double counting = 18966.59121570 -18822.13866384 entropy T*S EENTRO = 0.04998121 eigenvalues EBANDS = -2133.58192800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41197368 eV energy without entropy = -383.46195489 energy(sigma->0) = -383.42863408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1868979E-03 (-0.6887955E-06) number of electron 184.0000092 magnetization augmentation part 6.1489226 magnetization Broyden mixing: rms(total) = 0.62054E-03 rms(broyden)= 0.61916E-03 rms(prec ) = 0.67988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5874 8.4124 5.4448 2.8912 2.5759 1.8609 1.8609 1.3210 1.3210 1.1872 1.1119 1.1119 0.6902 0.6902 0.8923 0.8923 0.4023 0.4023 0.9254 0.6211 0.6211 0.7359 0.7359 0.6951 0.6951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20985.05881072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39085452 PAW double counting = 18965.94094938 -18821.48851180 entropy T*S EENTRO = 0.04995955 eigenvalues EBANDS = -2133.56184875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41216058 eV energy without entropy = -383.46212013 energy(sigma->0) = -383.42881376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4208875E-04 (-0.2436071E-06) number of electron 184.0000092 magnetization augmentation part 6.1489271 magnetization Broyden mixing: rms(total) = 0.41980E-03 rms(broyden)= 0.41960E-03 rms(prec ) = 0.45669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 8.3811 5.5032 2.7725 2.7725 1.9891 1.9891 1.3182 1.3182 1.1104 1.1104 0.6903 0.6903 0.9130 0.9130 1.0978 1.0379 0.4023 0.4023 0.6207 0.6207 0.7544 0.7047 0.7047 0.7271 0.7271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20985.06931558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39082318 PAW double counting = 18965.87193096 -18821.41948963 entropy T*S EENTRO = 0.04997621 eigenvalues EBANDS = -2133.55137505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41220267 eV energy without entropy = -383.46217888 energy(sigma->0) = -383.42886140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3089118E-04 (-0.1090218E-06) number of electron 184.0000092 magnetization augmentation part 6.1489388 magnetization Broyden mixing: rms(total) = 0.29291E-03 rms(broyden)= 0.29272E-03 rms(prec ) = 0.32007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6071 8.5529 5.8219 3.0958 2.5614 2.0815 2.0815 1.4779 1.2384 1.2384 1.2306 1.2306 0.9849 0.9849 0.6902 0.6902 0.9278 0.9278 0.4023 0.4023 0.8904 0.8904 0.6210 0.6210 0.7384 0.7013 0.7013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20985.07321001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39073181 PAW double counting = 18965.77955756 -18821.32708236 entropy T*S EENTRO = 0.04998325 eigenvalues EBANDS = -2133.54746104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41223356 eV energy without entropy = -383.46221681 energy(sigma->0) = -383.42889464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3277059E-04 (-0.1069506E-06) number of electron 184.0000092 magnetization augmentation part 6.1489537 magnetization Broyden mixing: rms(total) = 0.11199E-03 rms(broyden)= 0.11058E-03 rms(prec ) = 0.12757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6467 8.6841 6.2261 3.5663 2.4921 2.4921 1.9746 1.9746 1.3026 1.3026 1.1484 1.1484 1.0676 1.0676 0.6902 0.6902 0.9332 0.9332 0.4023 0.4023 0.9796 0.6210 0.6210 0.7831 0.7831 0.7682 0.7032 0.7032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20985.07912784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39062207 PAW double counting = 18965.77012233 -18821.31761000 entropy T*S EENTRO = 0.04998725 eigenvalues EBANDS = -2133.54150736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41226633 eV energy without entropy = -383.46225358 energy(sigma->0) = -383.42892874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1863194E-04 (-0.7597512E-07) number of electron 184.0000092 magnetization augmentation part 6.1489517 magnetization Broyden mixing: rms(total) = 0.76896E-04 rms(broyden)= 0.76656E-04 rms(prec ) = 0.87070E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6634 8.7800 6.3537 3.8615 2.5098 2.5098 2.0687 2.0687 1.5137 1.5137 1.1142 1.1142 0.6902 0.6902 1.1253 0.9429 0.9429 1.0361 1.0361 0.4023 0.4023 0.8642 0.8642 0.6210 0.6210 0.7430 0.7430 0.7213 0.7213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20985.08594775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39072250 PAW double counting = 18965.80398419 -18821.35147293 entropy T*S EENTRO = 0.04998099 eigenvalues EBANDS = -2133.53479919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41228496 eV energy without entropy = -383.46226595 energy(sigma->0) = -383.42894529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8808007E-05 (-0.3474432E-07) number of electron 184.0000092 magnetization augmentation part 6.1489517 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.07354164 -Hartree energ DENC = -20985.08876852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39073531 PAW double counting = 18965.83989031 -18821.38738575 entropy T*S EENTRO = 0.04998106 eigenvalues EBANDS = -2133.53199342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41229377 eV energy without entropy = -383.46227483 energy(sigma->0) = -383.42895412 -------------------------------------------------------------------------------------------------------- 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 -57.5786 2 -57.4149 3 -57.9614 4 -57.6526 5 -57.5558 6 -58.0323 7 -93.0587 8 -93.5145 9 -93.0379 10 -92.7735 11 -92.7585 12 -93.1846 13 -93.5881 14 -93.1343 15 -92.8116 16 -92.7846 17 -79.3611 18 -79.7022 19 -80.4259 20 -80.2387 21 -79.5447 22 -79.8242 23 -80.5114 24 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-64.60013 -0.22836 -0.24854 -1.64968 augment 10.92690 10.19427 10.07099 -0.35121 1.45512 -0.02944 Kinetic 2746.76880 2742.75610 2723.23494 -6.89908 20.92812 4.26433 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6451303 -10.6658496 -10.5396188 0.4240717 0.1526208 0.5089414 in kB -1.7170232 -1.8987314 -1.8762598 0.0754931 0.0271695 0.0906016 external PRESSURE = -1.8306715 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 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0.284E-12 -.426E-13 0.604E-12 -.385E+02 0.585E+02 0.320E+02 0.882E-03 -.327E-02 0.319E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38698 10.54586 4.83709 0.009069 -0.002947 -0.002428 7.94590 7.94244 4.10461 0.000647 -0.008224 0.004877 4.04010 9.12075 3.35636 0.001354 -0.002492 -0.001372 19.42183 12.77215 7.35187 0.054397 0.029153 0.005993 16.54368 11.62326 7.39032 0.016650 0.012484 0.035803 17.92106 15.51326 7.35099 -0.000790 -0.000993 -0.000302 8.00475 9.80604 4.21064 0.004484 -0.004850 -0.006082 4.98652 10.71476 3.62220 -0.001720 -0.002778 0.002509 10.74857 10.78978 5.35137 -0.014162 0.010220 -0.007142 13.41235 9.49498 5.35382 0.025719 -0.006445 -0.012130 11.17869 8.44804 7.21905 -0.000915 -0.027845 -0.005057 18.24223 11.49671 6.63880 0.050323 0.017417 0.005505 19.34858 14.50443 6.67983 -0.002670 0.004706 -0.010692 19.14298 8.44181 6.57995 0.028715 0.003315 0.015275 17.19878 6.41180 5.52471 -0.033567 0.054025 0.001701 17.04006 7.33176 8.44455 0.075517 0.000525 0.128140 8.38273 10.46676 2.74320 0.002499 -0.008057 -0.009751 9.20419 10.21193 5.27436 -0.014954 0.000852 0.002988 5.72042 11.23263 2.20832 0.002747 0.001678 -0.003355 3.92604 11.93648 4.02670 -0.001070 0.002676 0.005886 18.15954 11.66119 4.99241 -0.022249 0.017028 0.042547 18.82565 9.99962 6.99832 0.019805 -0.008015 -0.004393 19.21807 14.28852 5.02257 0.002849 0.004303 0.002177 20.77699 15.33130 6.91455 0.009862 0.009346 -0.004567 11.78826 9.53100 5.97658 -0.039882 -0.019849 0.003624 10.30546 9.20362 8.49898 -0.008097 0.002419 0.008392 14.04900 11.09744 5.42876 -0.040959 0.083262 -0.071739 17.78462 7.39841 6.85329 -0.013939 -0.025422 -0.069881 18.10023 7.70686 9.75081 -0.004138 0.000751 -0.021924 18.24630 5.15893 4.96320 0.001315 -0.010711 -0.008423 6.03895 9.97324 5.71401 -0.002104 0.001845 0.001102 6.62279 11.56234 5.19954 -0.000219 0.002907 -0.002814 7.61769 10.86997 2.28155 0.000531 -0.000748 -0.002328 7.79145 7.48221 5.09190 -0.004661 -0.005320 0.006627 8.89748 7.56121 3.70364 -0.001583 0.000558 -0.000944 7.14269 7.60019 3.43443 -0.003335 0.002367 -0.002828 3.24470 9.24516 2.60546 0.001116 0.000966 0.000789 3.57394 8.76616 4.28923 -0.000123 0.002113 -0.001934 4.71225 8.32474 3.00195 -0.003284 -0.005689 -0.000489 5.16577 11.69420 1.55994 -0.008017 0.004102 -0.002123 3.07445 11.69032 4.41779 -0.003872 -0.009509 0.005227 11.24004 11.18936 4.00389 -0.000014 0.000784 -0.007438 10.71491 11.96624 6.26648 0.000257 0.010341 0.012962 14.14489 8.45733 6.14942 -0.005628 0.022681 -0.018586 13.48766 9.14968 3.90748 -0.027813 -0.070763 -0.074050 10.23579 7.46471 6.61322 -0.003000 -0.003698 0.002204 12.36400 7.76261 7.80597 -0.000442 0.002506 -0.001293 9.35739 9.53355 8.33419 -0.010189 0.000583 -0.002824 10.78564 9.81180 9.15819 0.001947 0.008796 0.009293 14.76505 11.39081 4.76604 -0.027901 -0.052295 -0.075319 14.22483 11.53953 6.32752 -0.156170 0.016334 -0.010723 19.29530 12.80141 8.44787 0.007762 0.000110 -0.003283 20.44273 12.39671 7.16579 0.050506 0.016002 -0.000437 18.53417 12.50600 4.66262 -0.017090 -0.016666 0.009000 16.53416 11.42200 8.46892 0.074293 0.044192 0.102370 15.90373 10.87111 6.91248 0.050392 -0.069129 0.034486 16.09552 12.61381 7.21186 0.026648 -0.004760 0.035881 17.89787 16.52162 6.90964 0.002790 0.001553 0.001099 17.98228 15.62355 8.44518 0.002185 0.003685 -0.002080 16.95882 15.03032 7.12300 0.002377 0.001594 0.001186 19.45992 15.03622 4.45329 0.000262 -0.003829 -0.001976 20.78725 16.03195 7.58404 0.002136 0.004156 -0.000125 19.48970 8.34121 5.12865 -0.003532 0.001603 0.003425 20.31911 8.03530 7.40226 0.000435 0.003117 -0.003047 15.94419 5.77447 6.01721 0.003626 -0.001004 0.003963 16.95189 7.27078 4.33141 0.004957 -0.006453 0.011005 15.92708 8.31990 8.54514 -0.017468 0.004514 -0.002289 16.52774 5.94234 8.62567 -0.003625 0.001130 -0.011797 18.29676 8.67904 9.97816 -0.012708 -0.032139 -0.013438 18.91111 7.12476 9.95113 -0.036498 0.020295 -0.015746 18.98524 5.38134 4.30070 0.007018 0.000533 -0.012942 18.53286 4.40434 5.58211 0.003194 -0.022897 0.004053 ----------------------------------------------------------------------------------- total drift: -0.021386 -0.011206 0.019786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4122937691 eV energy without entropy= -383.4622748313 energy(sigma->0) = -383.42895412 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.181 5 0.674 1.512 0.017 2.203 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.906 10 0.679 0.988 0.240 1.907 11 0.679 0.982 0.236 1.897 12 0.666 0.964 0.338 1.967 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.964 2.235 0.014 3.213 27 0.967 2.235 0.014 3.215 28 0.975 2.196 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.233 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 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 0.161 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 33.11 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 737.348 User time (sec): 666.920 System time (sec): 70.428 Elapsed time (sec): 740.219 Maximum memory used (kb): 1305184. Average memory used (kb): N/A Minor page faults: 396114 Major page faults: 0 Voluntary context switches: 13035