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 00:45:21 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.470- 14 1.74 15 1.76 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.536 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205075040 0.528727040 0.309831550 0.257057390 0.398569560 0.261006970 0.126850580 0.457476820 0.211099470 0.655097980 0.637089230 0.502828290 0.558528240 0.579418720 0.504054270 0.605163150 0.774219640 0.502728010 0.259016710 0.491756740 0.268064710 0.158373900 0.537210730 0.228866180 0.350503550 0.540935540 0.344094510 0.439648760 0.476430470 0.344816930 0.364869620 0.423844010 0.468515470 0.615608570 0.573258410 0.454943190 0.652733910 0.723742240 0.457998150 0.645918620 0.420661210 0.451304080 0.581085470 0.319211660 0.380894230 0.575884810 0.365131960 0.575683630 0.271627240 0.524863940 0.170267440 0.299018640 0.511984040 0.338979620 0.182874620 0.562980980 0.134563680 0.123048950 0.598380200 0.255769650 0.613304680 0.581569510 0.345300020 0.635336360 0.498524460 0.479212060 0.648419250 0.713005560 0.347513260 0.700354600 0.765138110 0.473622760 0.385240720 0.478030270 0.385705450 0.335715350 0.461602420 0.553916600 0.461629140 0.556140360 0.351007740 0.600617760 0.368474970 0.469500580 0.611140610 0.383913810 0.662801190 0.616052530 0.256551230 0.343589240 0.193482760 0.500099810 0.368313430 0.212935270 0.579550000 0.334007660 0.246096440 0.544941880 0.139474840 0.251903400 0.375565070 0.326834480 0.288771820 0.379528030 0.234245550 0.230285620 0.381449100 0.216311170 0.100336610 0.463681470 0.161036130 0.111315870 0.439737960 0.273287190 0.149269310 0.417685030 0.187477330 0.164398110 0.586127490 0.091360420 0.094668130 0.585990590 0.281847490 0.366873000 0.560906300 0.254213390 0.349351560 0.599772080 0.405132400 0.463670710 0.424050660 0.397430970 0.441773690 0.459127630 0.248065820 0.333381200 0.374669900 0.428250830 0.404323460 0.389560050 0.507807810 0.304103770 0.478101600 0.542969200 0.351714370 0.492020020 0.597906310 0.484508040 0.571119390 0.305054420 0.467450740 0.578348860 0.410890110 0.650977910 0.638648910 0.575903150 0.689174590 0.618339600 0.490380990 0.625635900 0.623902310 0.323458990 0.558665600 0.569472400 0.576202460 0.536489970 0.542449460 0.472242120 0.544087150 0.629363650 0.493157170 0.604407580 0.824646660 0.473306620 0.607214840 0.779740670 0.575667870 0.573101180 0.750056940 0.487513910 0.656472370 0.750386440 0.309558700 0.700707650 0.800163320 0.518263490 0.657464200 0.415590590 0.354564410 0.685109540 0.400278820 0.506125090 0.539276480 0.287282590 0.413785900 0.572874440 0.362118930 0.301348380 0.538729940 0.414529780 0.582186640 0.558733040 0.295707700 0.587673200 0.617706930 0.432542840 0.677844090 0.638172340 0.354796540 0.676023340 0.640665760 0.267620990 0.299374790 0.625599800 0.218787030 0.384830920 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) 0.20507504 0.52872704 0.30983155 0.25705739 0.39856956 0.26100697 0.12685058 0.45747682 0.21109947 0.65509798 0.63708923 0.50282829 0.55852824 0.57941872 0.50405427 0.60516315 0.77421964 0.50272801 0.25901671 0.49175674 0.26806471 0.15837390 0.53721073 0.22886618 0.35050355 0.54093554 0.34409451 0.43964876 0.47643047 0.34481693 0.36486962 0.42384401 0.46851547 0.61560857 0.57325841 0.45494319 0.65273391 0.72374224 0.45799815 0.64591862 0.42066121 0.45130408 0.58108547 0.31921166 0.38089423 0.57588481 0.36513196 0.57568363 0.27162724 0.52486394 0.17026744 0.29901864 0.51198404 0.33897962 0.18287462 0.56298098 0.13456368 0.12304895 0.59838020 0.25576965 0.61330468 0.58156951 0.34530002 0.63533636 0.49852446 0.47921206 0.64841925 0.71300556 0.34751326 0.70035460 0.76513811 0.47362276 0.38524072 0.47803027 0.38570545 0.33571535 0.46160242 0.55391660 0.46162914 0.55614036 0.35100774 0.60061776 0.36847497 0.46950058 0.61114061 0.38391381 0.66280119 0.61605253 0.25655123 0.34358924 0.19348276 0.50009981 0.36831343 0.21293527 0.57955000 0.33400766 0.24609644 0.54494188 0.13947484 0.25190340 0.37556507 0.32683448 0.28877182 0.37952803 0.23424555 0.23028562 0.38144910 0.21631117 0.10033661 0.46368147 0.16103613 0.11131587 0.43973796 0.27328719 0.14926931 0.41768503 0.18747733 0.16439811 0.58612749 0.09136042 0.09466813 0.58599059 0.28184749 0.36687300 0.56090630 0.25421339 0.34935156 0.59977208 0.40513240 0.46367071 0.42405066 0.39743097 0.44177369 0.45912763 0.24806582 0.33338120 0.37466990 0.42825083 0.40432346 0.38956005 0.50780781 0.30410377 0.47810160 0.54296920 0.35171437 0.49202002 0.59790631 0.48450804 0.57111939 0.30505442 0.46745074 0.57834886 0.41089011 0.65097791 0.63864891 0.57590315 0.68917459 0.61833960 0.49038099 0.62563590 0.62390231 0.32345899 0.55866560 0.56947240 0.57620246 0.53648997 0.54244946 0.47224212 0.54408715 0.62936365 0.49315717 0.60440758 0.82464666 0.47330662 0.60721484 0.77974067 0.57566787 0.57310118 0.75005694 0.48751391 0.65647237 0.75038644 0.30955870 0.70070765 0.80016332 0.51826349 0.65746420 0.41559059 0.35456441 0.68510954 0.40027882 0.50612509 0.53927648 0.28728259 0.41378590 0.57287444 0.36211893 0.30134838 0.53872994 0.41452978 0.58218664 0.55873304 0.29570770 0.58767320 0.61770693 0.43254284 0.67784409 0.63817234 0.35479654 0.67602334 0.64066576 0.26762099 0.29937479 0.62559980 0.21878703 0.38483092 position of ions in cartesian coordinates (Angst): 6.15225120 10.57454080 4.64747325 7.71172170 7.97139120 3.91510455 3.80551740 9.14953640 3.16649205 19.65293940 12.74178460 7.54242435 16.75584720 11.58837440 7.56081405 18.15489450 15.48439280 7.54092015 7.77050130 9.83513480 4.02097065 4.75121700 10.74421460 3.43299270 10.51510650 10.81871080 5.16141765 13.18946280 9.52860940 5.17225395 10.94608860 8.47688020 7.02773205 18.46825710 11.46516820 6.82414785 19.58201730 14.47484480 6.86997225 19.37755860 8.41322420 6.76956120 17.43256410 6.38423320 5.71341345 17.27654430 7.30263920 8.63525445 8.14881720 10.49727880 2.55401160 8.97055920 10.23968080 5.08469430 5.48623860 11.25961960 2.01845520 3.69146850 11.96760400 3.83654475 18.39914040 11.63139020 5.17950030 19.06009080 9.97048920 7.18818090 19.45257750 14.26011120 5.21269890 21.01063800 15.30276220 7.10434140 11.55722160 9.56060540 5.78558175 10.07146050 9.23204840 8.30874900 13.84887420 11.12280720 5.26511610 18.01853280 7.36949940 7.04250870 18.33421830 7.67827620 9.94201785 18.48157590 5.13102460 5.15383860 5.80448280 10.00199620 5.52470145 6.38805810 11.59100000 5.01011490 7.38289320 10.89883760 2.09212260 7.55710200 7.51130140 4.90251720 8.66315460 7.59056060 3.51368325 6.90856860 7.62898200 3.24466755 3.01009830 9.27362940 2.41554195 3.33947610 8.79475920 4.09930785 4.47807930 8.35370060 2.81215995 4.93194330 11.72254980 1.37040630 2.84004390 11.71981180 4.22771235 11.00619000 11.21812600 3.81320085 10.48054680 11.99544160 6.07698600 13.91012130 8.48101320 5.96146455 13.25321070 9.18255260 3.72098730 10.00143600 7.49339800 6.42376245 12.12970380 7.79120100 7.61711715 9.12311310 9.56203200 8.14453800 10.55143110 9.84040040 8.96859465 14.53524120 11.42238780 4.57581630 14.02352220 11.56697720 6.16335165 19.52933730 12.77297820 8.63854725 20.67523770 12.36679200 7.35571485 18.76907700 12.47804620 4.85188485 16.75996800 11.38944800 8.64303690 16.09469910 10.84898920 7.08363180 16.32261450 12.58727300 7.39735755 18.13222740 16.49293320 7.09959930 18.21644520 15.59481340 8.63501805 17.19303540 15.00113880 7.31270865 19.69417110 15.00772880 4.64338050 21.02122950 16.00326640 7.77395235 19.72392600 8.31181180 5.31846615 20.55328620 8.00557640 7.59187635 16.17829440 5.74565180 6.20678850 17.18623320 7.24237860 4.52022570 16.16189820 8.29059560 8.73279960 16.76199120 5.91415400 8.81509800 18.53120790 8.65085680 10.16766135 19.14517020 7.09593080 10.14035010 19.21997280 5.35241980 4.49062185 18.76799400 4.37574060 5.77246380 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2392 Maximum index for augmentation-charges 1426 (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) : 0.1448050E+04 (-0.4419327E+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 = 13993.68499048 -Hartree energ DENC = -19512.12244986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78035874 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00846687 eigenvalues EBANDS = -1103.15117666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.05014174 eV energy without entropy = 1448.04167487 energy(sigma->0) = 1448.04731945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223589E+04 (-0.1146963E+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 = 13993.68499048 -Hartree energ DENC = -19512.12244986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78035874 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05710237 eigenvalues EBANDS = -2326.78918911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.46076480 eV energy without entropy = 224.40366243 energy(sigma->0) = 224.44173068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873150E+03 (-0.5841849E+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 = 13993.68499048 -Hartree energ DENC = -19512.12244986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78035874 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03528341 eigenvalues EBANDS = -2914.08238664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85425168 eV energy without entropy = -362.88953510 energy(sigma->0) = -362.86601282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7060434E+02 (-0.7036710E+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 = 13993.68499048 -Hartree energ DENC = -19512.12244986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78035874 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03934538 eigenvalues EBANDS = -2984.69079068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45859376 eV energy without entropy = -433.49793914 energy(sigma->0) = -433.47170889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584069E+01 (-0.1581478E+01) number of electron 184.0000035 magnetization augmentation part 8.2858792 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -19512.12244986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78035874 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03954514 eigenvalues EBANDS = -2986.27505896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04266228 eV energy without entropy = -435.08220742 energy(sigma->0) = -435.05584399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595718E+02 (-0.1480001E+02) number of electron 184.0000031 magnetization augmentation part 6.3917501 magnetization Broyden mixing: rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -19940.81793479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08822302 PAW double counting = 10122.63709678 -9977.14548646 entropy T*S EENTRO = 0.05039043 eigenvalues EBANDS = -2531.82446462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08547956 eV energy without entropy = -389.13586998 energy(sigma->0) = -389.10227636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3467102E+01 (-0.1339911E+01) number of electron 184.0000030 magnetization augmentation part 6.1005776 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20083.60202383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29758324 PAW double counting = 15014.63081661 -14869.86039128 entropy T*S EENTRO = 0.03159863 eigenvalues EBANDS = -2393.04265743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61837798 eV energy without entropy = -385.64997661 energy(sigma->0) = -385.62891086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1477804E+01 (-0.2036704E+00) number of electron 184.0000031 magnetization augmentation part 6.1959030 magnetization Broyden mixing: rms(total) = 0.42992E+00 rms(broyden)= 0.42985E+00 rms(prec ) = 0.44926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.2693 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20157.00293962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29973018 PAW double counting = 17241.94080833 -17097.38160787 entropy T*S EENTRO = 0.04844751 eigenvalues EBANDS = -2321.97170845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14057385 eV energy without entropy = -384.18902136 energy(sigma->0) = -384.15672302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5475540E+00 (-0.1208925E+00) number of electron 184.0000030 magnetization augmentation part 6.1676755 magnetization Broyden mixing: rms(total) = 0.11807E+00 rms(broyden)= 0.11792E+00 rms(prec ) = 0.13677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 2.3064 1.0817 0.9495 0.9495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20239.48201821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47461431 PAW double counting = 18917.22958586 -18772.97662293 entropy T*S EENTRO = 0.03498205 eigenvalues EBANDS = -2242.80025701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59301986 eV energy without entropy = -383.62800191 energy(sigma->0) = -383.60468055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6894472E-01 (-0.1319402E-01) number of electron 184.0000029 magnetization augmentation part 6.1584701 magnetization Broyden mixing: rms(total) = 0.97942E-01 rms(broyden)= 0.97857E-01 rms(prec ) = 0.11474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 2.2992 1.1460 1.0103 0.9348 0.9348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20257.50851399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96663730 PAW double counting = 18995.68332981 -18851.40220925 entropy T*S EENTRO = 0.05019241 eigenvalues EBANDS = -2225.24020750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52407515 eV energy without entropy = -383.57426755 energy(sigma->0) = -383.54080595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1980611E-01 (-0.2496482E-01) number of electron 184.0000031 magnetization augmentation part 6.1559416 magnetization Broyden mixing: rms(total) = 0.84944E-01 rms(broyden)= 0.84774E-01 rms(prec ) = 0.10117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2066 2.1882 1.5507 1.0996 1.0996 0.7699 0.5314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20268.94086953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17485685 PAW double counting = 19002.35719330 -18858.03309977 entropy T*S EENTRO = 0.04774365 eigenvalues EBANDS = -2214.03678962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50426904 eV energy without entropy = -383.55201269 energy(sigma->0) = -383.52018359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6424667E-02 (-0.2085076E-01) number of electron 184.0000031 magnetization augmentation part 6.1589542 magnetization Broyden mixing: rms(total) = 0.12758E+00 rms(broyden)= 0.12732E+00 rms(prec ) = 0.14184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 2.1566 1.7361 1.0586 1.0586 0.6891 0.6891 0.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20282.99672913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39380951 PAW double counting = 18984.42747483 -18840.05177604 entropy T*S EENTRO = 0.05580470 eigenvalues EBANDS = -2200.25312432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49784437 eV energy without entropy = -383.55364907 energy(sigma->0) = -383.51644594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.3170330E-01 (-0.2871037E-02) number of electron 184.0000030 magnetization augmentation part 6.1548713 magnetization Broyden mixing: rms(total) = 0.44474E-01 rms(broyden)= 0.44176E-01 rms(prec ) = 0.57224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 2.0418 2.0418 1.0800 1.0800 0.6683 0.6683 0.6399 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20287.18580205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48500131 PAW double counting = 18984.83766100 -18840.45766724 entropy T*S EENTRO = 0.04969413 eigenvalues EBANDS = -2196.12172430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46614107 eV energy without entropy = -383.51583520 energy(sigma->0) = -383.48270578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4464609E-02 (-0.2144877E-02) number of electron 184.0000030 magnetization augmentation part 6.1525735 magnetization Broyden mixing: rms(total) = 0.30117E-01 rms(broyden)= 0.30061E-01 rms(prec ) = 0.42758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 2.4854 2.4854 1.0994 1.0994 0.7637 0.7637 0.6569 0.6569 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20297.21871457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64834618 PAW double counting = 18975.55407268 -18831.15161493 entropy T*S EENTRO = 0.05020929 eigenvalues EBANDS = -2186.27067118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46167646 eV energy without entropy = -383.51188575 energy(sigma->0) = -383.47841289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4722316E-02 (-0.1313202E-02) number of electron 184.0000030 magnetization augmentation part 6.1509051 magnetization Broyden mixing: rms(total) = 0.29148E-01 rms(broyden)= 0.29103E-01 rms(prec ) = 0.37406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 2.6971 2.6971 1.1397 1.1397 1.0192 0.7138 0.7138 0.6446 0.4454 0.3293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20314.66104017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91153993 PAW double counting = 18953.45400766 -18809.01350411 entropy T*S EENTRO = 0.04938515 eigenvalues EBANDS = -2169.12403868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45695415 eV energy without entropy = -383.50633929 energy(sigma->0) = -383.47341586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2307466E-02 (-0.1140504E-02) number of electron 184.0000030 magnetization augmentation part 6.1497256 magnetization Broyden mixing: rms(total) = 0.30879E-01 rms(broyden)= 0.30814E-01 rms(prec ) = 0.36521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 3.2413 2.5385 1.0995 1.0995 0.9626 0.9682 0.9682 0.6251 0.6251 0.3753 0.3296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20323.68762444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03168834 PAW double counting = 18944.94894541 -18800.49613226 entropy T*S EENTRO = 0.05017285 eigenvalues EBANDS = -2160.23300758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45926161 eV energy without entropy = -383.50943446 energy(sigma->0) = -383.47598589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5958602E-02 (-0.2857328E-03) number of electron 184.0000030 magnetization augmentation part 6.1486240 magnetization Broyden mixing: rms(total) = 0.14176E-01 rms(broyden)= 0.14053E-01 rms(prec ) = 0.18963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 3.5959 2.4953 1.1977 1.1977 1.1387 1.0466 1.0466 0.7327 0.6236 0.6236 0.3808 0.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20331.18034769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09919504 PAW double counting = 18928.44858803 -18783.98710045 entropy T*S EENTRO = 0.04981283 eigenvalues EBANDS = -2152.82206405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46522021 eV energy without entropy = -383.51503305 energy(sigma->0) = -383.48182449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9959676E-02 (-0.3100103E-03) number of electron 184.0000030 magnetization augmentation part 6.1482256 magnetization Broyden mixing: rms(total) = 0.11361E-01 rms(broyden)= 0.11347E-01 rms(prec ) = 0.14451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 3.8201 2.4829 1.5022 1.5022 1.0154 1.0154 1.0231 1.0231 0.6147 0.6147 0.6207 0.3806 0.3310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20338.12379515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15041437 PAW double counting = 18918.57285666 -18774.10872487 entropy T*S EENTRO = 0.04961260 eigenvalues EBANDS = -2145.94223958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47517989 eV energy without entropy = -383.52479249 energy(sigma->0) = -383.49171742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9695147E-02 (-0.1271889E-03) number of electron 184.0000030 magnetization augmentation part 6.1478594 magnetization Broyden mixing: rms(total) = 0.12862E-01 rms(broyden)= 0.12856E-01 rms(prec ) = 0.14867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 4.7737 2.3971 2.3971 1.2646 1.1146 1.1146 1.0614 1.0614 0.6280 0.6280 0.7209 0.7209 0.3789 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20342.77778845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17136713 PAW double counting = 18915.00580794 -18770.54328712 entropy T*S EENTRO = 0.04989627 eigenvalues EBANDS = -2141.31756687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48487504 eV energy without entropy = -383.53477130 energy(sigma->0) = -383.50150713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7926831E-02 (-0.8190407E-04) number of electron 184.0000030 magnetization augmentation part 6.1481219 magnetization Broyden mixing: rms(total) = 0.49210E-02 rms(broyden)= 0.48755E-02 rms(prec ) = 0.61360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 6.0778 2.6430 2.5398 1.3209 1.3209 1.0980 1.0980 1.0412 1.0412 0.6269 0.6269 0.6998 0.6998 0.3312 0.3785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20347.12490560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18542837 PAW double counting = 18914.08673280 -18769.62178066 entropy T*S EENTRO = 0.04971582 eigenvalues EBANDS = -2136.99468867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49280187 eV energy without entropy = -383.54251768 energy(sigma->0) = -383.50937381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6588219E-02 (-0.6410146E-04) number of electron 184.0000030 magnetization augmentation part 6.1483651 magnetization Broyden mixing: rms(total) = 0.38932E-02 rms(broyden)= 0.38768E-02 rms(prec ) = 0.45639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 6.3658 2.9011 2.4479 1.4340 1.4340 1.1976 1.1100 1.1100 0.9834 0.9834 0.6272 0.6272 0.6521 0.6521 0.3313 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20349.33177355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18864043 PAW double counting = 18916.81919566 -18772.35355692 entropy T*S EENTRO = 0.04988673 eigenvalues EBANDS = -2134.79847851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49939009 eV energy without entropy = -383.54927682 energy(sigma->0) = -383.51601900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4754951E-02 (-0.2518265E-04) number of electron 184.0000030 magnetization augmentation part 6.1479545 magnetization Broyden mixing: rms(total) = 0.20604E-02 rms(broyden)= 0.20533E-02 rms(prec ) = 0.25400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 6.8989 3.3149 2.4257 1.7546 1.7546 1.2880 1.0923 1.0923 0.9950 0.9950 0.6273 0.6273 0.8217 0.6530 0.6530 0.3312 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20349.83381677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18223313 PAW double counting = 18921.11670743 -18776.65157153 entropy T*S EENTRO = 0.04977646 eigenvalues EBANDS = -2134.29416984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50414504 eV energy without entropy = -383.55392150 energy(sigma->0) = -383.52073719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3175996E-02 (-0.1837414E-04) number of electron 184.0000030 magnetization augmentation part 6.1477856 magnetization Broyden mixing: rms(total) = 0.24762E-02 rms(broyden)= 0.24740E-02 rms(prec ) = 0.27811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 7.2859 3.4899 2.2034 1.9428 1.5193 1.5193 1.1533 1.1533 0.9529 0.9529 0.8944 0.8944 0.6273 0.6273 0.6564 0.6564 0.3312 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.19264027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17641507 PAW double counting = 18924.18397936 -18779.71875901 entropy T*S EENTRO = 0.04981839 eigenvalues EBANDS = -2133.93283064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50732103 eV energy without entropy = -383.55713942 energy(sigma->0) = -383.52392716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9639287E-03 (-0.2238449E-05) number of electron 184.0000030 magnetization augmentation part 6.1478929 magnetization Broyden mixing: rms(total) = 0.82444E-03 rms(broyden)= 0.81287E-03 rms(prec ) = 0.10643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5747 7.7519 3.9657 2.4475 2.4475 1.4751 1.4751 1.1423 1.1423 1.0150 1.0150 1.0050 0.8777 0.8777 0.6273 0.6273 0.6581 0.6581 0.3312 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.32441278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17384305 PAW double counting = 18923.73104168 -18779.26525740 entropy T*S EENTRO = 0.04980887 eigenvalues EBANDS = -2133.80000446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50828496 eV energy without entropy = -383.55809383 energy(sigma->0) = -383.52488792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1195755E-02 (-0.5853827E-05) number of electron 184.0000030 magnetization augmentation part 6.1479792 magnetization Broyden mixing: rms(total) = 0.80719E-03 rms(broyden)= 0.80537E-03 rms(prec ) = 0.94342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6027 7.8978 4.4144 2.5070 2.5070 1.6282 1.6282 1.2627 1.0602 1.0602 1.0597 1.0597 0.9392 0.8712 0.8712 0.6272 0.6272 0.6618 0.6618 0.3312 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.41036217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17096953 PAW double counting = 18923.75314199 -18779.28714260 entropy T*S EENTRO = 0.04979625 eigenvalues EBANDS = -2133.71257979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50948072 eV energy without entropy = -383.55927697 energy(sigma->0) = -383.52607947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5069115E-03 (-0.1245351E-05) number of electron 184.0000030 magnetization augmentation part 6.1479078 magnetization Broyden mixing: rms(total) = 0.53337E-03 rms(broyden)= 0.53036E-03 rms(prec ) = 0.62596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6756 8.4497 5.0876 2.7862 2.6343 1.7330 1.7330 1.2694 1.2694 1.0160 1.0160 1.0878 1.0878 0.6272 0.6272 0.9216 0.9216 0.8937 0.6587 0.6587 0.3312 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.46133994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17131491 PAW double counting = 18923.51179994 -18779.04614271 entropy T*S EENTRO = 0.04979704 eigenvalues EBANDS = -2133.66211294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50998763 eV energy without entropy = -383.55978467 energy(sigma->0) = -383.52658664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3370510E-03 (-0.1957635E-05) number of electron 184.0000030 magnetization augmentation part 6.1479021 magnetization Broyden mixing: rms(total) = 0.27376E-03 rms(broyden)= 0.27342E-03 rms(prec ) = 0.32304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6701 8.3948 5.5032 2.8742 2.4575 2.0371 1.4703 1.4703 1.4202 1.0660 1.0660 0.9786 0.9786 0.6272 0.6272 0.9853 0.9853 0.8884 0.8884 0.3312 0.3783 0.6568 0.6568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.50140881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17101616 PAW double counting = 18922.79909938 -18778.33343612 entropy T*S EENTRO = 0.04980679 eigenvalues EBANDS = -2133.62209816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51032468 eV energy without entropy = -383.56013147 energy(sigma->0) = -383.52692694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8137891E-04 (-0.2041311E-06) number of electron 184.0000030 magnetization augmentation part 6.1479046 magnetization Broyden mixing: rms(total) = 0.24469E-03 rms(broyden)= 0.24451E-03 rms(prec ) = 0.28389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 8.4945 5.7782 3.0495 2.4521 2.2025 2.2025 1.4387 1.1790 1.1790 1.1252 1.1252 1.0078 1.0078 0.6272 0.6272 0.9262 0.9262 0.8546 0.8546 0.3312 0.3783 0.6574 0.6574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.50687287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17100056 PAW double counting = 18922.90541877 -18778.43979407 entropy T*S EENTRO = 0.04980270 eigenvalues EBANDS = -2133.61665723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51040606 eV energy without entropy = -383.56020876 energy(sigma->0) = -383.52700696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8309385E-04 (-0.2535939E-06) number of electron 184.0000030 magnetization augmentation part 6.1479203 magnetization Broyden mixing: rms(total) = 0.17233E-03 rms(broyden)= 0.17116E-03 rms(prec ) = 0.19686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7197 8.6570 6.0763 3.5656 2.3969 2.2657 2.2657 1.4401 1.2147 1.2147 1.0948 1.0948 0.9915 0.9915 1.0948 1.0948 0.6272 0.6272 0.8437 0.8437 0.3312 0.3783 0.8472 0.6572 0.6572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.52189077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17093749 PAW double counting = 18922.84198608 -18778.37633141 entropy T*S EENTRO = 0.04980205 eigenvalues EBANDS = -2133.60168866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51048915 eV energy without entropy = -383.56029120 energy(sigma->0) = -383.52708983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3047355E-04 (-0.1241088E-06) number of electron 184.0000030 magnetization augmentation part 6.1479258 magnetization Broyden mixing: rms(total) = 0.18470E-03 rms(broyden)= 0.18465E-03 rms(prec ) = 0.20125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7348 8.6629 6.3752 3.8109 2.4889 2.4889 1.9013 1.9013 1.2940 1.2940 1.1074 1.1074 1.0326 1.0326 0.6272 0.6272 1.0664 1.0664 0.9027 0.9027 0.3312 0.3783 0.8288 0.8288 0.6568 0.6568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.53032408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17093239 PAW double counting = 18922.75960644 -18778.29392568 entropy T*S EENTRO = 0.04980152 eigenvalues EBANDS = -2133.59330630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51051963 eV energy without entropy = -383.56032115 energy(sigma->0) = -383.52712013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1563241E-04 (-0.5432651E-07) number of electron 184.0000030 magnetization augmentation part 6.1479293 magnetization Broyden mixing: rms(total) = 0.14637E-03 rms(broyden)= 0.14636E-03 rms(prec ) = 0.15884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7744 8.8310 6.6794 4.3596 2.8345 2.3920 2.1619 1.6587 1.4587 1.4587 1.2091 1.2091 1.0160 1.0160 1.0506 1.0506 0.6272 0.6272 0.3312 0.3783 0.8866 0.8866 0.9103 0.9103 0.8777 0.6569 0.6569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.53117655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17086940 PAW double counting = 18922.78288149 -18778.31718990 entropy T*S EENTRO = 0.04980212 eigenvalues EBANDS = -2133.59241788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51053526 eV energy without entropy = -383.56033738 energy(sigma->0) = -383.52713596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1053189E-04 (-0.4179082E-07) number of electron 184.0000030 magnetization augmentation part 6.1479183 magnetization Broyden mixing: rms(total) = 0.60328E-04 rms(broyden)= 0.59224E-04 rms(prec ) = 0.66363E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7886 8.8201 7.0046 4.6231 2.8364 2.4468 2.1623 1.7906 1.7906 1.2379 1.2379 1.2350 1.2350 1.0147 1.0147 0.6272 0.6272 0.3312 0.3783 1.0472 1.0472 0.8952 0.8952 1.0082 0.8994 0.6567 0.6567 0.7719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.53728849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17096203 PAW double counting = 18922.84122745 -18778.37555447 entropy T*S EENTRO = 0.04980293 eigenvalues EBANDS = -2133.58639131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51054579 eV energy without entropy = -383.56034872 energy(sigma->0) = -383.52714677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3999638E-05 (-0.2222702E-07) number of electron 184.0000030 magnetization augmentation part 6.1479183 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.68499048 -Hartree energ DENC = -20350.54059885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17102804 PAW double counting = 18922.82191527 -18778.35626501 entropy T*S EENTRO = 0.04980320 eigenvalues EBANDS = -2133.58312851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51054979 eV energy without entropy = -383.56035299 energy(sigma->0) = -383.52715086 -------------------------------------------------------------------------------------------------------- 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 -57.5894 2 -57.4258 3 -57.9700 4 -57.6518 5 -57.5694 6 -58.0258 7 -93.0716 8 -93.5257 9 -93.0570 10 -92.7926 11 -92.7786 12 -93.1775 13 -93.5790 14 -93.1361 15 -92.8290 16 -92.7981 17 -79.3723 18 -79.7167 19 -80.4335 20 -80.2497 21 -79.5040 22 -79.8120 23 -80.5016 24 -80.2973 25 -71.9829 26 -72.2311 27 -72.2539 28 -71.9453 29 -72.1624 30 -72.3328 31 -41.7055 32 -41.6121 33 -43.4147 34 -41.2222 35 -41.1779 36 -41.2820 37 -41.7665 38 -41.8012 39 -41.7372 40 -44.7554 41 -44.6901 42 -39.7628 43 -39.7377 44 -39.7024 45 -39.7717 46 -39.7225 47 -39.8080 48 -42.9250 49 -42.9404 50 -42.9174 51 -42.9712 52 -41.7697 53 -41.6804 54 -43.5426 55 -41.3782 56 -41.3176 57 -41.4617 58 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charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.247 -3.070 0.101 0.203 -0.036 0.015 0.031 -0.006 -3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5045.20929 3706.73453 5241.72825 607.09702 -453.71811 1366.61233 Hartree 7036.55160 5836.84250 7477.14638 508.42918 -380.79903 1321.92266 E(xc) -723.82246 -724.06011 -723.87237 0.28203 -0.29687 -0.09540 Local -14073.56601-11532.67453-14685.84326 -1107.49024 812.81651 -2690.47601 n-local -65.30076 -62.99374 -64.61739 -0.07608 -0.30335 -1.36381 augment 10.96966 10.21152 10.06972 -0.36274 1.46838 -0.04905 Kinetic 2746.04193 2742.10873 2721.47079 -7.71293 20.76355 3.37841 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1540064 -11.0683519 -11.1551273 0.1662322 -0.0689174 -0.0708667 in kB -1.9856329 -1.9703847 -1.9858324 0.0295926 -0.0122686 -0.0126157 external PRESSURE = -1.9806167 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.949E+02 -.309E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 0.356E-04 -.454E-04 0.864E-04 0.536E+02 0.182E+03 0.275E+02 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-.286E-04 -.277E+02 -.579E+02 -.549E+02 0.290E+02 0.648E+02 0.565E+02 -.132E+01 -.685E+01 -.167E+01 0.239E-04 0.819E-04 0.967E-05 -.752E+02 0.570E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.565E+01 0.413E+01 -.148E+01 0.805E-04 -.542E-04 -.445E-05 -.699E+02 0.114E+02 0.647E+02 0.751E+02 -.991E+01 -.695E+02 -.516E+01 -.154E+01 0.478E+01 -.575E-04 -.154E-04 0.665E-04 -.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.236E-04 0.766E-04 -.556E-04 ----------------------------------------------------------------------------------------------- 0.393E+02 -.588E+02 -.321E+02 -.426E-13 -.128E-12 -.171E-12 -.393E+02 0.588E+02 0.322E+02 -.812E-03 -.298E-02 0.316E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15225 10.57454 4.64747 0.005456 0.000429 0.001836 7.71172 7.97139 3.91510 -0.006532 -0.001060 0.004053 3.80552 9.14954 3.16649 -0.002507 0.001492 -0.000241 19.65294 12.74178 7.54242 0.007001 0.003312 -0.006821 16.75585 11.58837 7.56081 0.003121 -0.008262 0.018045 18.15489 15.48439 7.54092 0.002124 0.006909 -0.000166 7.77050 9.83513 4.02097 -0.005150 -0.006073 -0.005650 4.75122 10.74421 3.43299 -0.003613 -0.000392 -0.000416 10.51511 10.81871 5.16142 -0.008606 0.003032 -0.001528 13.18946 9.52861 5.17225 0.006161 0.002919 -0.001287 10.94609 8.47688 7.02773 0.003082 -0.011120 0.000315 18.46826 11.46517 6.82415 0.009178 -0.001503 0.006947 19.58202 14.47484 6.86997 0.003992 0.007487 0.003109 19.37756 8.41322 6.76956 0.022343 0.005627 0.017472 17.43256 6.38423 5.71341 -0.021650 0.037953 0.008721 17.27654 7.30264 8.63525 0.054704 0.008006 0.105144 8.14882 10.49728 2.55401 -0.001972 -0.004694 -0.006278 8.97056 10.23968 5.08469 0.005139 0.000926 0.001615 5.48624 11.25962 2.01846 -0.005404 -0.000645 -0.006949 3.69147 11.96760 3.83654 -0.004111 -0.002939 0.006879 18.39914 11.63139 5.17950 -0.013851 -0.007549 0.006596 19.06009 9.97049 7.18818 0.000962 0.007689 -0.004925 19.45258 14.26011 5.21270 -0.000350 -0.001765 -0.001757 21.01064 15.30276 7.10434 -0.006152 -0.000975 -0.007298 11.55722 9.56061 5.78558 0.000228 0.000063 0.004978 10.07146 9.23205 8.30875 0.002346 0.002604 0.005834 13.84887 11.12281 5.26512 0.000705 -0.007106 -0.018565 18.01853 7.36950 7.04251 -0.006024 -0.021758 -0.062719 18.33422 7.67828 9.94202 -0.003072 0.006834 -0.020517 18.48158 5.13102 5.15384 -0.003553 -0.016702 -0.000945 5.80448 10.00200 5.52470 -0.001150 0.002613 -0.001913 6.38806 11.59100 5.01011 0.000307 0.003685 -0.003129 7.38289 10.89884 2.09212 0.003488 -0.001150 -0.001069 7.55710 7.51130 4.90252 -0.002849 -0.004553 0.002935 8.66315 7.59056 3.51368 0.002314 -0.001651 0.000674 6.90857 7.62898 3.24467 -0.000444 0.004407 0.001321 3.01010 9.27363 2.41554 0.000885 0.001177 0.000568 3.33948 8.79476 4.09931 -0.003227 0.000563 -0.001252 4.47808 8.35370 2.81216 -0.002981 -0.000701 0.000451 4.93194 11.72255 1.37041 -0.002511 -0.000588 0.003009 2.84004 11.71981 4.22771 0.003156 -0.001216 0.000916 11.00619 11.21813 3.81320 0.004506 0.004127 -0.001099 10.48055 11.99544 6.07699 0.001181 0.004163 0.004498 13.91012 8.48101 5.96146 -0.001212 -0.004632 -0.003258 13.25321 9.18255 3.72099 -0.002710 -0.005991 -0.007746 10.00144 7.49340 6.42376 0.006218 0.003978 -0.001480 12.12970 7.79120 7.61712 0.001465 0.001778 -0.002461 9.12311 9.56203 8.14454 -0.006935 -0.002762 -0.005125 10.55143 9.84040 8.96859 -0.004336 0.000484 -0.001371 14.53524 11.42239 4.57582 -0.000037 -0.005385 -0.003315 14.02352 11.56698 6.16335 -0.005986 0.004650 0.007090 19.52934 12.77298 8.63855 0.001828 -0.000530 0.004194 20.67524 12.36679 7.35571 0.000394 0.005795 -0.001989 18.76908 12.47805 4.85188 0.002037 0.006600 -0.002220 16.75997 11.38945 8.64304 -0.001376 0.005380 0.002568 16.09470 10.84899 7.08363 0.008362 -0.005121 0.008361 16.32261 12.58727 7.39736 -0.001819 0.003604 0.001706 18.13223 16.49293 7.09960 0.000929 -0.003139 0.002009 18.21645 15.59481 8.63502 -0.000588 0.003112 0.000453 17.19304 15.00114 7.31271 -0.003295 0.001322 0.001874 19.69417 15.00773 4.64338 0.002015 -0.000448 -0.000726 21.02123 16.00327 7.77395 -0.001223 0.003217 0.001251 19.72393 8.31181 5.31847 -0.002458 0.000040 -0.000114 20.55329 8.00558 7.59188 0.000030 0.001567 -0.002171 16.17829 5.74565 6.20679 0.006908 0.005315 -0.001209 17.18623 7.24238 4.52023 0.004395 -0.002376 0.005729 16.16190 8.29060 8.73280 -0.012641 -0.000908 -0.003860 16.76199 5.91415 8.81510 0.000666 -0.006062 -0.007997 18.53121 8.65086 10.16766 -0.010027 -0.035132 -0.013665 19.14517 7.09593 10.14035 -0.026042 0.019649 -0.009064 19.21997 5.35242 4.49062 0.010705 0.002883 -0.017677 18.76799 4.37574 5.77246 -0.001937 -0.010502 -0.001180 ----------------------------------------------------------------------------------- total drift: -0.016284 -0.011974 0.024240 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5105497897 eV energy without entropy= -383.5603529859 energy(sigma->0) = -383.52715086 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.984 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.196 0.006 3.177 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 735.808 User time (sec): 666.496 System time (sec): 69.312 Elapsed time (sec): 737.888 Maximum memory used (kb): 1305364. Average memory used (kb): N/A Minor page faults: 382134 Major page faults: 0 Voluntary context switches: 13565