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 0.205 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 36 1.10 35 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 1.75 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 0.347- 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 0.469- 14 1.74 15 1.75 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 0.537 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) 0.205070210 0.528741210 0.309826970 0.257053730 0.398586220 0.261019370 0.126845330 0.457470770 0.211100270 0.655098250 0.637081340 0.502807220 0.558536260 0.579415000 0.504119020 0.605164790 0.774235860 0.502738090 0.259005120 0.491763810 0.268089390 0.158366370 0.537206890 0.228859620 0.350511860 0.540953700 0.344106310 0.439641990 0.476412590 0.344791840 0.364886680 0.423847900 0.468525350 0.615611440 0.573252930 0.454959740 0.652736760 0.723748020 0.458008960 0.645925350 0.420668830 0.451321120 0.581096860 0.319218560 0.380894000 0.575892890 0.365123060 0.575672090 0.271613260 0.524825350 0.170265610 0.299039600 0.511978170 0.338965400 0.182865600 0.562966000 0.134553420 0.123051000 0.598373840 0.255803840 0.613279680 0.581574190 0.345315950 0.635353570 0.498536430 0.479214230 0.648419940 0.712999990 0.347498370 0.700337690 0.765153940 0.473597780 0.385249550 0.478043680 0.385711730 0.335712520 0.461584860 0.553926410 0.461622590 0.556103060 0.350971910 0.600626440 0.368469910 0.469480470 0.611146230 0.383919290 0.662759410 0.616037450 0.256535720 0.343562100 0.193486550 0.500100640 0.368292250 0.212948380 0.579559000 0.333985650 0.246107790 0.544946160 0.139455530 0.251902680 0.375547110 0.326818780 0.288768050 0.379511980 0.234270580 0.230287400 0.381457930 0.216329130 0.100336910 0.463694620 0.161031420 0.111309640 0.439742880 0.273294900 0.149268990 0.417680350 0.187480680 0.164390760 0.586128090 0.091375360 0.094671530 0.585980760 0.281862690 0.366873950 0.560912810 0.254251380 0.349355050 0.599763540 0.405125100 0.463665450 0.424049770 0.397405120 0.441773340 0.459113860 0.248068990 0.333396740 0.374683470 0.428253610 0.404332230 0.389552940 0.507801600 0.304102010 0.478097020 0.542964190 0.351697600 0.492023720 0.597891450 0.484510770 0.571113720 0.305080580 0.467444310 0.578358540 0.410839790 0.650984480 0.638648710 0.575894420 0.689178420 0.618368810 0.490372100 0.625632690 0.623904230 0.323450090 0.558653050 0.569491800 0.576248820 0.536520080 0.542438720 0.472280320 0.544084440 0.629356590 0.493168780 0.604404190 0.824649300 0.473296830 0.607209340 0.779751400 0.575682440 0.573099530 0.750070190 0.487519720 0.656475370 0.750386530 0.309545300 0.700704890 0.800169080 0.518254460 0.657460460 0.415593500 0.354560910 0.685114080 0.400285000 0.506140660 0.539285840 0.287311420 0.413776410 0.572875600 0.362121790 0.301357610 0.538716760 0.414518400 0.582215800 0.558742300 0.295679680 0.587681560 0.617698590 0.432533460 0.677831870 0.638171470 0.354808370 0.676038860 0.640654880 0.267626410 0.299345510 0.625582250 0.218779500 0.384800890 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) 0.20507021 0.52874121 0.30982697 0.25705373 0.39858622 0.26101937 0.12684533 0.45747077 0.21110027 0.65509825 0.63708134 0.50280722 0.55853626 0.57941500 0.50411902 0.60516479 0.77423586 0.50273809 0.25900512 0.49176381 0.26808939 0.15836637 0.53720689 0.22885962 0.35051186 0.54095370 0.34410631 0.43964199 0.47641259 0.34479184 0.36488668 0.42384790 0.46852535 0.61561144 0.57325293 0.45495974 0.65273676 0.72374802 0.45800896 0.64592535 0.42066883 0.45132112 0.58109686 0.31921856 0.38089400 0.57589289 0.36512306 0.57567209 0.27161326 0.52482535 0.17026561 0.29903960 0.51197817 0.33896540 0.18286560 0.56296600 0.13455342 0.12305100 0.59837384 0.25580384 0.61327968 0.58157419 0.34531595 0.63535357 0.49853643 0.47921423 0.64841994 0.71299999 0.34749837 0.70033769 0.76515394 0.47359778 0.38524955 0.47804368 0.38571173 0.33571252 0.46158486 0.55392641 0.46162259 0.55610306 0.35097191 0.60062644 0.36846991 0.46948047 0.61114623 0.38391929 0.66275941 0.61603745 0.25653572 0.34356210 0.19348655 0.50010064 0.36829225 0.21294838 0.57955900 0.33398565 0.24610779 0.54494616 0.13945553 0.25190268 0.37554711 0.32681878 0.28876805 0.37951198 0.23427058 0.23028740 0.38145793 0.21632913 0.10033691 0.46369462 0.16103142 0.11130964 0.43974288 0.27329490 0.14926899 0.41768035 0.18748068 0.16439076 0.58612809 0.09137536 0.09467153 0.58598076 0.28186269 0.36687395 0.56091281 0.25425138 0.34935505 0.59976354 0.40512510 0.46366545 0.42404977 0.39740512 0.44177334 0.45911386 0.24806899 0.33339674 0.37468347 0.42825361 0.40433223 0.38955294 0.50780160 0.30410201 0.47809702 0.54296419 0.35169760 0.49202372 0.59789145 0.48451077 0.57111372 0.30508058 0.46744431 0.57835854 0.41083979 0.65098448 0.63864871 0.57589442 0.68917842 0.61836881 0.49037210 0.62563269 0.62390423 0.32345009 0.55865305 0.56949180 0.57624882 0.53652008 0.54243872 0.47228032 0.54408444 0.62935659 0.49316878 0.60440419 0.82464930 0.47329683 0.60720934 0.77975140 0.57568244 0.57309953 0.75007019 0.48751972 0.65647537 0.75038653 0.30954530 0.70070489 0.80016908 0.51825446 0.65746046 0.41559350 0.35456091 0.68511408 0.40028500 0.50614066 0.53928584 0.28731142 0.41377641 0.57287560 0.36212179 0.30135761 0.53871676 0.41451840 0.58221580 0.55874230 0.29567968 0.58768156 0.61769859 0.43253346 0.67783187 0.63817147 0.35480837 0.67603886 0.64065488 0.26762641 0.29934551 0.62558225 0.21877950 0.38480089 position of ions in cartesian coordinates (Angst): 6.15210630 10.57482420 4.64740455 7.71161190 7.97172440 3.91529055 3.80535990 9.14941540 3.16650405 19.65294750 12.74162680 7.54210830 16.75608780 11.58830000 7.56178530 18.15494370 15.48471720 7.54107135 7.77015360 9.83527620 4.02134085 4.75099110 10.74413780 3.43289430 10.51535580 10.81907400 5.16159465 13.18925970 9.52825180 5.17187760 10.94660040 8.47695800 7.02788025 18.46834320 11.46505860 6.82439610 19.58210280 14.47496040 6.87013440 19.37776050 8.41337660 6.76981680 17.43290580 6.38437120 5.71341000 17.27678670 7.30246120 8.63508135 8.14839780 10.49650700 2.55398415 8.97118800 10.23956340 5.08448100 5.48596800 11.25932000 2.01830130 3.69153000 11.96747680 3.83705760 18.39839040 11.63148380 5.17973925 19.06060710 9.97072860 7.18821345 19.45259820 14.25999980 5.21247555 21.01013070 15.30307880 7.10396670 11.55748650 9.56087360 5.78567595 10.07137560 9.23169720 8.30889615 13.84867770 11.12206120 5.26457865 18.01879320 7.36939820 7.04220705 18.33438690 7.67838580 9.94139115 18.48112350 5.13071440 5.15343150 5.80459650 10.00201280 5.52438375 6.38845140 11.59118000 5.00978475 7.38323370 10.89892320 2.09183295 7.55708040 7.51094220 4.90228170 8.66304150 7.59023960 3.51405870 6.90862200 7.62915860 3.24493695 3.01010730 9.27389240 2.41547130 3.33928920 8.79485760 4.09942350 4.47806970 8.35360700 2.81221020 4.93172280 11.72256180 1.37063040 2.84014590 11.71961520 4.22794035 11.00621850 11.21825620 3.81377070 10.48065150 11.99527080 6.07687650 13.90996350 8.48099540 5.96107680 13.25320020 9.18227720 3.72103485 10.00190220 7.49366940 6.42380415 12.12996690 7.79105880 7.61702400 9.12306030 9.56194040 8.14446285 10.55092800 9.84047440 8.96837175 14.53532310 11.42227440 4.57620870 14.02332930 11.56717080 6.16259685 19.52953440 12.77297420 8.63841630 20.67535260 12.36737620 7.35558150 18.76898070 12.47808460 4.85175135 16.75959150 11.38983600 8.64373230 16.09560240 10.84877440 7.08420480 16.32253320 12.58713180 7.39753170 18.13212570 16.49298600 7.09945245 18.21628020 15.59502800 8.63523660 17.19298590 15.00140380 7.31279580 19.69426110 15.00773060 4.64317950 21.02114670 16.00338160 7.77381690 19.72381380 8.31187000 5.31841365 20.55342240 8.00570000 7.59210990 16.17857520 5.74622840 6.20664615 17.18626800 7.24243580 4.52036415 16.16150280 8.29036800 8.73323700 16.76226900 5.91359360 8.81522340 18.53095770 8.65066920 10.16747805 19.14514410 7.09616740 10.14058290 19.21964640 5.35252820 4.49018265 18.76746750 4.37559000 5.77201335 -------------------------------------------------------------------------------------------------------- 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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) : 0.1448108E+04 (-0.4419371E+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 = 13993.89030084 -Hartree energ DENC = -19512.23142532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78499910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00863486 eigenvalues EBANDS = -1103.19479408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.10766759 eV energy without entropy = 1448.09903273 energy(sigma->0) = 1448.10478930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223629E+04 (-0.1146985E+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 = 13993.89030084 -Hartree energ DENC = -19512.23142532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78499910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05694806 eigenvalues EBANDS = -2326.87170059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.47907428 eV energy without entropy = 224.42212622 energy(sigma->0) = 224.46009159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873419E+03 (-0.5842093E+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 = 13993.89030084 -Hartree energ DENC = -19512.23142532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78499910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03523495 eigenvalues EBANDS = -2914.19186350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.86280174 eV energy without entropy = -362.89803669 energy(sigma->0) = -362.87454673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7060365E+02 (-0.7036663E+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 = 13993.89030084 -Hartree energ DENC = -19512.23142532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78499910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03931364 eigenvalues EBANDS = -2984.79959325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46645280 eV energy without entropy = -433.50576645 energy(sigma->0) = -433.47955735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583991E+01 (-0.1581400E+01) number of electron 184.0000037 magnetization augmentation part 8.2861615 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44215E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -19512.23142532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78499910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03952528 eigenvalues EBANDS = -2986.38379625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05044417 eV energy without entropy = -435.08996945 energy(sigma->0) = -435.06361926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596366E+02 (-0.1480166E+02) number of electron 184.0000032 magnetization augmentation part 6.3920284 magnetization Broyden mixing: rms(total) = 0.20793E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -19940.97296322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09457462 PAW double counting = 10123.45144643 -9977.96058850 entropy T*S EENTRO = 0.04997496 eigenvalues EBANDS = -2531.88123162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08678089 eV energy without entropy = -389.13675586 energy(sigma->0) = -389.10343921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3469339E+01 (-0.1335314E+01) number of electron 184.0000032 magnetization augmentation part 6.1007960 magnetization Broyden mixing: rms(total) = 0.10398E+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= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20083.77863039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30615907 PAW double counting = 15016.97564965 -14872.20648571 entropy T*S EENTRO = 0.03195731 eigenvalues EBANDS = -2393.07809777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61744141 eV energy without entropy = -385.64939872 energy(sigma->0) = -385.62809385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1478125E+01 (-0.2015222E+00) number of electron 184.0000033 magnetization augmentation part 6.1961067 magnetization Broyden mixing: rms(total) = 0.42877E+00 rms(broyden)= 0.42870E+00 rms(prec ) = 0.44803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.2710 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20157.20381916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31015166 PAW double counting = 17245.86711977 -17101.30936297 entropy T*S EENTRO = 0.04873494 eigenvalues EBANDS = -2321.98414728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13931661 eV energy without entropy = -384.18805155 energy(sigma->0) = -384.15556159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5502950E+00 (-0.1033958E+00) number of electron 184.0000031 magnetization augmentation part 6.1680545 magnetization Broyden mixing: rms(total) = 0.11590E+00 rms(broyden)= 0.11574E+00 rms(prec ) = 0.13522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 2.3183 1.0432 1.0432 0.8657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20239.84065963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48820054 PAW double counting = 18921.86459534 -18777.61318798 entropy T*S EENTRO = 0.03743015 eigenvalues EBANDS = -2242.65740645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58902159 eV energy without entropy = -383.62645174 energy(sigma->0) = -383.60149830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6158403E-01 (-0.2016470E-01) number of electron 184.0000032 magnetization augmentation part 6.1568193 magnetization Broyden mixing: rms(total) = 0.11393E+00 rms(broyden)= 0.11378E+00 rms(prec ) = 0.13178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 2.2852 1.1898 0.9128 0.9128 0.4827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20257.77933492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99454150 PAW double counting = 19007.27611778 -18863.00046694 entropy T*S EENTRO = 0.05061017 eigenvalues EBANDS = -2225.20091158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52743755 eV energy without entropy = -383.57804772 energy(sigma->0) = -383.54430761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2051979E-01 (-0.2765346E-01) number of electron 184.0000032 magnetization augmentation part 6.1579483 magnetization Broyden mixing: rms(total) = 0.91950E-01 rms(broyden)= 0.91660E-01 rms(prec ) = 0.10883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 2.2488 1.3512 1.0649 1.0649 0.8797 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20264.10505568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07372466 PAW double counting = 18989.94161512 -18845.63464005 entropy T*S EENTRO = 0.05553800 eigenvalues EBANDS = -2218.97010625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50691776 eV energy without entropy = -383.56245576 energy(sigma->0) = -383.52543043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1751824E-01 (-0.1708690E-01) number of electron 184.0000033 magnetization augmentation part 6.1583642 magnetization Broyden mixing: rms(total) = 0.10595E+00 rms(broyden)= 0.10569E+00 rms(prec ) = 0.12002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 2.1678 1.6862 1.0604 1.0604 0.6041 0.6041 0.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20278.63964836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33043778 PAW double counting = 18989.53650415 -18845.17691741 entropy T*S EENTRO = 0.05451120 eigenvalues EBANDS = -2204.72629333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48939953 eV energy without entropy = -383.54391073 energy(sigma->0) = -383.50756993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1729158E-01 (-0.3518262E-02) number of electron 184.0000032 magnetization augmentation part 6.1545297 magnetization Broyden mixing: rms(total) = 0.62635E-01 rms(broyden)= 0.62295E-01 rms(prec ) = 0.75974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 2.2939 2.2939 1.1180 1.1180 0.8843 0.5666 0.5666 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20285.42643684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45806852 PAW double counting = 18983.96783067 -18839.59283248 entropy T*S EENTRO = 0.05208139 eigenvalues EBANDS = -2198.06282564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47210795 eV energy without entropy = -383.52418934 energy(sigma->0) = -383.48946841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1523152E-01 (-0.2612933E-02) number of electron 184.0000032 magnetization augmentation part 6.1532806 magnetization Broyden mixing: rms(total) = 0.34310E-01 rms(broyden)= 0.34156E-01 rms(prec ) = 0.44274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1591 2.5873 2.5873 1.0790 1.0790 0.8808 0.8808 0.5321 0.5321 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20304.59297725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77412518 PAW double counting = 18970.70926048 -18826.28551049 entropy T*S EENTRO = 0.05113969 eigenvalues EBANDS = -2179.24492047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45687643 eV energy without entropy = -383.50801612 energy(sigma->0) = -383.47392299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2097639E-02 (-0.1238300E-02) number of electron 184.0000032 magnetization augmentation part 6.1494485 magnetization Broyden mixing: rms(total) = 0.18955E-01 rms(broyden)= 0.18862E-01 rms(prec ) = 0.27799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 2.8525 2.6082 1.1494 1.1494 0.8955 0.8955 0.5703 0.5703 0.5618 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20317.23070636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97227852 PAW double counting = 18960.71693808 -18816.27380184 entropy T*S EENTRO = 0.04905177 eigenvalues EBANDS = -2166.82054539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45477879 eV energy without entropy = -383.50383056 energy(sigma->0) = -383.47112938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5074363E-02 (-0.7139798E-03) number of electron 184.0000032 magnetization augmentation part 6.1489288 magnetization Broyden mixing: rms(total) = 0.15090E-01 rms(broyden)= 0.15069E-01 rms(prec ) = 0.21656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 3.2234 2.5289 1.2102 1.2102 1.0541 0.8816 0.8816 0.5656 0.5656 0.2736 0.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20325.37446289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06071446 PAW double counting = 18946.62956818 -18802.17784896 entropy T*S EENTRO = 0.04991318 eigenvalues EBANDS = -2158.77974357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45985315 eV energy without entropy = -383.50976634 energy(sigma->0) = -383.47649088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7275395E-02 (-0.2634866E-03) number of electron 184.0000032 magnetization augmentation part 6.1492449 magnetization Broyden mixing: rms(total) = 0.13563E-01 rms(broyden)= 0.13543E-01 rms(prec ) = 0.18234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 3.9850 2.5076 1.6883 1.2458 1.2458 0.9210 0.9210 0.9446 0.5634 0.5634 0.2738 0.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20332.21341664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11240736 PAW double counting = 18931.14888854 -18786.68951879 entropy T*S EENTRO = 0.04955970 eigenvalues EBANDS = -2152.00705516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46712855 eV energy without entropy = -383.51668825 energy(sigma->0) = -383.48364845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1347864E-01 (-0.3849111E-03) number of electron 184.0000032 magnetization augmentation part 6.1487204 magnetization Broyden mixing: rms(total) = 0.77341E-02 rms(broyden)= 0.77249E-02 rms(prec ) = 0.10089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 4.7749 2.5179 2.2113 1.3582 1.1114 1.1114 0.8821 0.8821 0.9229 0.5580 0.5580 0.2738 0.4351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20342.58716331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18225556 PAW double counting = 18915.08944982 -18770.62579660 entropy T*S EENTRO = 0.04991271 eigenvalues EBANDS = -2141.72127181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48060719 eV energy without entropy = -383.53051990 energy(sigma->0) = -383.49724476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8384649E-02 (-0.1740564E-03) number of electron 184.0000032 magnetization augmentation part 6.1488375 magnetization Broyden mixing: rms(total) = 0.53042E-02 rms(broyden)= 0.52981E-02 rms(prec ) = 0.66925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 5.2043 2.4808 2.4808 1.2398 1.1365 1.1365 0.9839 0.9839 0.8004 0.8004 0.5596 0.5596 0.2738 0.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20346.62164323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19704773 PAW double counting = 18912.21534413 -18767.75151898 entropy T*S EENTRO = 0.04974170 eigenvalues EBANDS = -2137.70996961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48899184 eV energy without entropy = -383.53873354 energy(sigma->0) = -383.50557241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5960418E-02 (-0.5426302E-04) number of electron 184.0000032 magnetization augmentation part 6.1481853 magnetization Broyden mixing: rms(total) = 0.57739E-02 rms(broyden)= 0.57585E-02 rms(prec ) = 0.66861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 5.7853 2.6422 2.5274 1.2388 1.2066 1.2066 1.0353 1.0353 0.9171 0.9171 0.8090 0.5602 0.5602 0.2738 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20348.14988205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19937394 PAW double counting = 18917.84275189 -18773.38028038 entropy T*S EENTRO = 0.04980156 eigenvalues EBANDS = -2136.18872366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49495226 eV energy without entropy = -383.54475382 energy(sigma->0) = -383.51155278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4761854E-02 (-0.1995002E-04) number of electron 184.0000032 magnetization augmentation part 6.1482967 magnetization Broyden mixing: rms(total) = 0.29695E-02 rms(broyden)= 0.29675E-02 rms(prec ) = 0.37125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 6.5213 3.0793 2.3743 2.1228 1.1868 1.1868 1.0120 1.0120 0.9341 0.9341 0.8081 0.8081 0.5603 0.5603 0.2738 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20349.37573064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19615217 PAW double counting = 18921.95801983 -18777.49449850 entropy T*S EENTRO = 0.04985576 eigenvalues EBANDS = -2134.96551918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49971411 eV energy without entropy = -383.54956988 energy(sigma->0) = -383.51633270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5672999E-02 (-0.3646092E-04) number of electron 184.0000032 magnetization augmentation part 6.1482663 magnetization Broyden mixing: rms(total) = 0.14708E-02 rms(broyden)= 0.14664E-02 rms(prec ) = 0.19236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5189 7.1831 3.3811 2.2578 2.2578 0.9589 0.9589 1.1901 1.1901 1.0619 1.0619 0.8676 0.8676 0.7558 0.5601 0.5601 0.2738 0.4347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.18016417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18715368 PAW double counting = 18927.16630437 -18782.70198321 entropy T*S EENTRO = 0.04983618 eigenvalues EBANDS = -2134.15854041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50538711 eV energy without entropy = -383.55522330 energy(sigma->0) = -383.52199917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1744379E-02 (-0.5093049E-05) number of electron 184.0000032 magnetization augmentation part 6.1481624 magnetization Broyden mixing: rms(total) = 0.10106E-02 rms(broyden)= 0.10099E-02 rms(prec ) = 0.13634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5828 7.5911 3.8398 2.3583 2.3583 1.5337 1.3720 1.0178 1.0178 1.0627 1.0627 0.8970 0.8970 0.8271 0.8271 0.5601 0.5601 0.2738 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.46554513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18517710 PAW double counting = 18927.52276837 -18783.05845289 entropy T*S EENTRO = 0.04980525 eigenvalues EBANDS = -2133.87289062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50713149 eV energy without entropy = -383.55693674 energy(sigma->0) = -383.52373324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2123156E-02 (-0.1187933E-04) number of electron 184.0000032 magnetization augmentation part 6.1481151 magnetization Broyden mixing: rms(total) = 0.73926E-03 rms(broyden)= 0.73836E-03 rms(prec ) = 0.90159E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6125 7.8097 4.3415 2.5471 2.5471 1.5652 1.5652 0.9747 0.9747 1.1004 1.0503 1.0503 0.8748 0.8748 0.7667 0.7667 0.5601 0.5601 0.2738 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.59262663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18054006 PAW double counting = 18927.03643392 -18782.57203390 entropy T*S EENTRO = 0.04980725 eigenvalues EBANDS = -2133.74338179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50925465 eV energy without entropy = -383.55906190 energy(sigma->0) = -383.52585706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6786014E-03 (-0.2381734E-05) number of electron 184.0000032 magnetization augmentation part 6.1480730 magnetization Broyden mixing: rms(total) = 0.69245E-03 rms(broyden)= 0.69214E-03 rms(prec ) = 0.79582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6586 8.1819 4.7103 2.6637 2.6637 1.8154 1.5134 1.0366 1.0366 1.1500 1.1500 1.1763 0.9031 0.9031 0.8308 0.8308 0.7767 0.5601 0.5601 0.2738 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.64754448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17992770 PAW double counting = 18926.62689152 -18782.16246372 entropy T*S EENTRO = 0.04980795 eigenvalues EBANDS = -2133.68855865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50993325 eV energy without entropy = -383.55974119 energy(sigma->0) = -383.52653590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3869399E-03 (-0.2244148E-05) number of electron 184.0000032 magnetization augmentation part 6.1481600 magnetization Broyden mixing: rms(total) = 0.45662E-03 rms(broyden)= 0.45601E-03 rms(prec ) = 0.51953E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6323 8.2700 4.9977 2.6080 2.6080 1.8277 1.3445 1.3445 1.0220 1.0220 1.1703 1.1703 0.8640 0.8640 0.8759 0.8759 0.7919 0.7919 0.5601 0.5601 0.2738 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.69364217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17952814 PAW double counting = 18925.80721125 -18781.34269986 entropy T*S EENTRO = 0.04981218 eigenvalues EBANDS = -2133.64253618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51032019 eV energy without entropy = -383.56013237 energy(sigma->0) = -383.52692425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6622406E-04 (-0.2807235E-06) number of electron 184.0000032 magnetization augmentation part 6.1481493 magnetization Broyden mixing: rms(total) = 0.38404E-03 rms(broyden)= 0.38389E-03 rms(prec ) = 0.43456E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6384 8.3880 5.1456 2.7052 2.7052 1.7893 1.3884 1.3884 1.0595 1.0595 1.0178 1.0178 1.1393 1.1393 0.9177 0.9177 0.8194 0.8194 0.7985 0.5601 0.5601 0.2738 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.70488119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17963597 PAW double counting = 18926.20264112 -18781.73828806 entropy T*S EENTRO = 0.04981113 eigenvalues EBANDS = -2133.63131182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51038641 eV energy without entropy = -383.56019754 energy(sigma->0) = -383.52699012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1003216E-03 (-0.2616284E-06) number of electron 184.0000032 magnetization augmentation part 6.1481544 magnetization Broyden mixing: rms(total) = 0.37911E-03 rms(broyden)= 0.37847E-03 rms(prec ) = 0.43013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6896 8.5593 5.7003 3.1219 2.4759 2.0679 2.0679 1.1189 1.1189 1.0477 1.0477 1.0966 1.0966 0.2738 0.5601 0.5601 0.4346 1.1050 1.1050 0.8681 0.8681 0.9942 0.7867 0.7867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.71205359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17939708 PAW double counting = 18926.09545731 -18781.63112749 entropy T*S EENTRO = 0.04981276 eigenvalues EBANDS = -2133.62397924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51048673 eV energy without entropy = -383.56029949 energy(sigma->0) = -383.52709099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1010340E-03 (-0.3521139E-06) number of electron 184.0000032 magnetization augmentation part 6.1481260 magnetization Broyden mixing: rms(total) = 0.18892E-03 rms(broyden)= 0.18843E-03 rms(prec ) = 0.21319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7156 8.5996 6.0881 3.4945 2.4854 2.4854 1.7298 1.7298 1.0938 1.0938 1.0216 1.0216 1.1465 1.0979 1.0979 0.2738 0.5601 0.5601 0.4346 0.9021 0.9021 0.8877 0.8877 0.7903 0.7903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.72785845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17953290 PAW double counting = 18926.19749063 -18781.73323557 entropy T*S EENTRO = 0.04980876 eigenvalues EBANDS = -2133.60833248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51058777 eV energy without entropy = -383.56039653 energy(sigma->0) = -383.52719069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4158770E-04 (-0.1264029E-06) number of electron 184.0000032 magnetization augmentation part 6.1481164 magnetization Broyden mixing: rms(total) = 0.15986E-03 rms(broyden)= 0.15923E-03 rms(prec ) = 0.17421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7229 8.6597 6.2060 3.7912 2.5566 2.5566 1.7946 1.7946 1.2172 1.2172 1.0427 1.0427 0.2738 1.1150 1.1150 1.0099 1.0099 0.5601 0.5601 0.4346 1.0067 0.8810 0.8810 0.7825 0.7818 0.7818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.73945031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17968046 PAW double counting = 18926.15502444 -18781.69080968 entropy T*S EENTRO = 0.04980992 eigenvalues EBANDS = -2133.59689062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51062935 eV energy without entropy = -383.56043928 energy(sigma->0) = -383.52723266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1960959E-04 (-0.1074090E-06) number of electron 184.0000032 magnetization augmentation part 6.1481204 magnetization Broyden mixing: rms(total) = 0.94325E-04 rms(broyden)= 0.94241E-04 rms(prec ) = 0.10376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7307 8.7774 6.3313 4.1073 2.5517 2.5517 1.7662 1.7662 1.1607 1.1607 1.5309 1.0137 1.0137 1.1888 1.1888 0.2738 0.5601 0.5601 0.4346 1.0166 1.0166 0.9027 0.9027 0.8141 0.8141 0.7971 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.74692447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17971851 PAW double counting = 18926.10716251 -18781.64289661 entropy T*S EENTRO = 0.04981202 eigenvalues EBANDS = -2133.58952736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51064896 eV energy without entropy = -383.56046098 energy(sigma->0) = -383.52725297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1082442E-04 (-0.5639542E-07) number of electron 184.0000032 magnetization augmentation part 6.1481249 magnetization Broyden mixing: rms(total) = 0.11988E-03 rms(broyden)= 0.11984E-03 rms(prec ) = 0.12546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7254 8.7587 6.5775 4.2690 2.7530 2.5173 1.8231 1.7411 1.7411 1.1490 1.1490 1.0190 1.0190 1.1681 1.1681 0.2738 0.5601 0.5601 0.4346 0.9103 0.9103 1.0028 1.0028 0.8268 0.8268 0.8328 0.7952 0.7952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.74906184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17962784 PAW double counting = 18926.09575079 -18781.63143234 entropy T*S EENTRO = 0.04981238 eigenvalues EBANDS = -2133.58736307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51065979 eV energy without entropy = -383.56047217 energy(sigma->0) = -383.52726392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4304635E-05 (-0.1855193E-07) number of electron 184.0000032 magnetization augmentation part 6.1481249 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.89030084 -Hartree energ DENC = -20350.74958766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17960260 PAW double counting = 18926.11696195 -18781.65263801 entropy T*S EENTRO = 0.04981184 eigenvalues EBANDS = -2133.58682125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51066409 eV energy without entropy = -383.56047594 energy(sigma->0) = -383.52726804 -------------------------------------------------------------------------------------------------------- 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 -57.5900 2 -57.4245 3 -57.9711 4 -57.6513 5 -57.5687 6 -58.0254 7 -93.0715 8 -93.5264 9 -93.0556 10 -92.7908 11 -92.7781 12 -93.1768 13 -93.5790 14 -93.1363 15 -92.8264 16 -92.7985 17 -79.3716 18 -79.7159 19 -80.4340 20 -80.2509 21 -79.5028 22 -79.8132 23 -80.4993 24 -80.2997 25 -71.9822 26 -72.2305 27 -72.2540 28 -71.9448 29 -72.1624 30 -72.3320 31 -41.7075 32 -41.6138 33 -43.4158 34 -41.2217 35 -41.1756 36 -41.2820 37 -41.7679 38 -41.8020 39 -41.7376 40 -44.7575 41 -44.6928 42 -39.7643 43 -39.7411 44 -39.7021 45 -39.7731 46 -39.7210 47 -39.8093 48 -42.9234 49 -42.9412 50 -42.9196 51 -42.9688 52 -41.7683 53 -41.6816 54 -43.5376 55 -41.3805 56 -41.3181 57 -41.4597 58 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-5.8991 2.00001 89 -5.3996 2.05840 90 -5.3928 2.05255 91 -5.3510 1.98125 92 -5.3272 1.90780 93 -0.8342 -0.00000 94 -0.7669 -0.00000 95 -0.3732 -0.00000 96 -0.3360 -0.00000 97 -0.2047 -0.00000 98 -0.1084 -0.00000 99 -0.0583 -0.00000 100 -0.0375 -0.00000 101 0.1428 0.00000 102 0.2416 0.00000 103 0.2853 0.00000 104 0.3368 0.00000 105 0.3765 0.00000 106 0.4070 0.00000 107 0.5144 0.00000 108 0.5237 0.00000 109 0.5460 0.00000 110 0.6038 0.00000 111 0.6379 0.00000 112 0.6622 0.00000 113 0.6753 0.00000 114 0.7001 0.00000 115 0.7514 0.00000 116 0.7666 0.00000 117 0.8007 0.00000 118 0.8179 0.00000 119 0.8316 0.00000 120 0.8476 0.00000 121 0.9066 0.00000 122 0.9209 0.00000 123 0.9228 0.00000 124 1.0399 0.00000 125 1.0510 0.00000 126 1.0826 0.00000 127 1.0969 0.00000 128 1.1122 0.00000 129 1.1474 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total 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 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -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 -0.005 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 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.248 -3.071 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.071 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.035 0.034 -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 0.032 -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 5045.08129 3707.18787 5241.60825 607.22487 -453.47423 1366.56516 Hartree 7036.46206 5837.04729 7477.24356 508.44529 -380.63520 1321.82619 E(xc) -723.83349 -724.06961 -723.88296 0.28206 -0.29754 -0.09536 Local -14073.36853-11533.27752-14685.85378 -1107.61240 812.39882 -2690.30558 n-local -65.30110 -62.98417 -64.62611 -0.06992 -0.28876 -1.36627 augment 10.97097 10.21044 10.07069 -0.36328 1.46792 -0.04908 Kinetic 2746.12338 2742.10063 2721.55945 -7.71694 20.76079 3.36740 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1026689 -11.0223128 -11.1181646 0.1896933 -0.0682061 -0.0575361 in kB -1.9764938 -1.9621889 -1.9792524 0.0337691 -0.0121420 -0.0102426 external PRESSURE = -1.9726450 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 -.310E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.113E+01 0.136E+01 0.330E+01 -.561E-04 -.108E-04 0.249E-04 0.536E+02 0.182E+03 0.275E+02 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-.448E-04 -.276E+02 -.580E+02 -.549E+02 0.289E+02 0.648E+02 0.566E+02 -.132E+01 -.685E+01 -.168E+01 -.822E-05 -.558E-04 -.352E-04 -.751E+02 0.570E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.565E+01 0.413E+01 -.149E+01 -.356E-04 0.207E-04 -.554E-04 -.699E+02 0.114E+02 0.647E+02 0.750E+02 -.989E+01 -.694E+02 -.515E+01 -.154E+01 0.478E+01 -.650E-04 0.146E-04 0.834E-04 -.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.302E-04 0.110E-03 -.360E-04 ----------------------------------------------------------------------------------------------- 0.393E+02 -.588E+02 -.322E+02 0.327E-12 0.000E+00 -.227E-12 -.393E+02 0.588E+02 0.322E+02 0.115E-02 -.258E-02 -.661E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15211 10.57482 4.64740 0.007307 -0.001422 -0.001046 7.71161 7.97172 3.91529 -0.000436 -0.009252 0.004335 3.80536 9.14942 3.16650 -0.000293 0.002356 0.001209 19.65295 12.74163 7.54211 0.006204 0.011847 0.002539 16.75609 11.58830 7.56179 0.004931 0.001008 0.003638 18.15494 15.48472 7.54107 -0.001576 -0.001387 -0.000146 7.77015 9.83528 4.02134 0.006973 -0.006924 -0.008479 4.75099 10.74414 3.43289 0.000903 -0.000867 0.001778 10.51536 10.81907 5.16159 -0.009439 -0.009168 -0.002032 13.18926 9.52825 5.17188 0.008569 0.000527 0.002178 10.94660 8.47696 7.02788 -0.004776 -0.008425 -0.001688 18.46834 11.46506 6.82440 0.004966 0.004709 0.004384 19.58210 14.47496 6.87013 -0.009755 0.001301 -0.009219 19.37776 8.41338 6.76982 0.025063 0.005894 0.009052 17.43291 6.38437 5.71341 -0.026460 0.035467 0.003297 17.27679 7.30246 8.63508 0.043019 0.005115 0.101850 8.14840 10.49651 2.55398 0.002853 -0.004149 -0.005596 8.97119 10.23956 5.08448 -0.007441 0.000097 -0.000894 5.48597 11.25932 2.01830 -0.003132 -0.001990 -0.003101 3.69153 11.96748 3.83706 0.000113 -0.000666 0.003806 18.39839 11.63148 5.17974 -0.009174 0.003251 0.003362 19.06061 9.97073 7.18821 0.000934 0.001880 -0.003323 19.45260 14.26000 5.21248 0.000777 0.002395 0.004495 21.01013 15.30308 7.10397 0.004944 0.004815 -0.003491 11.55749 9.56087 5.78568 -0.003783 -0.001306 0.008201 10.07138 9.23170 8.30890 -0.002389 0.001107 0.000556 13.84868 11.12206 5.26458 0.005065 0.009385 -0.001314 18.01879 7.36940 7.04221 -0.004555 -0.016504 -0.052537 18.33439 7.67839 9.94139 -0.001010 0.000149 -0.017309 18.48112 5.13071 5.15343 0.000619 -0.008213 -0.010630 5.80460 10.00201 5.52438 -0.003262 0.002819 0.002919 6.38845 11.59118 5.00978 -0.002029 0.005328 -0.001155 7.38323 10.89892 2.09183 -0.000190 -0.000763 -0.001134 7.55708 7.51094 4.90228 -0.004542 -0.004014 0.007706 8.66304 7.59024 3.51406 -0.000978 0.003416 0.000696 6.90862 7.62916 3.24494 -0.003713 0.004269 -0.001907 3.01011 9.27389 2.41547 0.000086 -0.000362 0.000503 3.33929 8.79486 4.09942 -0.003349 0.000151 -0.002824 4.47807 8.35361 2.81221 -0.005005 0.000483 0.001003 4.93172 11.72256 1.37063 -0.006027 0.002677 -0.001987 2.84015 11.71962 4.22794 -0.002982 -0.002461 0.003580 11.00622 11.21826 3.81377 0.007918 0.007085 -0.008435 10.48065 11.99527 6.07688 0.000968 0.012007 0.010938 13.90996 8.48100 5.96108 0.000341 -0.008001 -0.001482 13.25320 9.18228 3.72103 -0.003542 -0.008257 -0.014650 10.00190 7.49367 6.42380 0.006023 0.002670 -0.002146 12.12997 7.79106 7.61702 0.004048 0.001499 -0.000749 9.12306 9.56194 8.14446 -0.003869 -0.005653 -0.006575 10.55093 9.84047 8.96837 0.000960 0.004738 0.004558 14.53532 11.42227 4.57621 0.005681 -0.005905 -0.015951 14.02333 11.56717 6.16260 -0.011988 -0.002604 0.002902 19.52953 12.77297 8.63842 0.001820 -0.001214 -0.000068 20.67535 12.36738 7.35558 0.005072 0.002215 -0.003623 18.76898 12.47808 4.85175 -0.003655 -0.005161 0.004064 16.75959 11.38984 8.64373 -0.000079 0.002866 0.012354 16.09560 10.84877 7.08420 0.003719 -0.008369 0.008072 16.32253 12.58713 7.39753 0.000817 -0.001155 0.002888 18.13213 16.49299 7.09945 0.001798 0.000852 0.001965 18.21628 15.59503 8.63524 -0.000148 0.004239 -0.001270 17.19299 15.00140 7.31280 0.000008 0.002213 0.002764 19.69426 15.00773 4.64318 0.000918 -0.003546 0.002061 21.02115 16.00338 7.77382 -0.001265 0.002054 0.000194 19.72381 8.31187 5.31841 -0.001976 0.000637 0.003700 20.55342 8.00570 7.59211 0.000515 0.001411 -0.001835 16.17858 5.74623 6.20665 0.004178 0.003559 0.000504 17.18627 7.24244 4.52036 0.005023 -0.001110 0.003820 16.16150 8.29037 8.73324 -0.006408 -0.005845 -0.006039 16.76227 5.91359 8.81522 0.003169 -0.000237 -0.009471 18.53096 8.65067 10.16748 -0.008932 -0.024219 -0.011175 19.14514 7.09617 10.14058 -0.024941 0.017429 -0.009364 19.21965 5.35253 4.49018 0.005568 -0.000715 -0.011588 18.76747 4.37559 5.77201 0.001232 -0.016056 0.002364 ----------------------------------------------------------------------------------- total drift: -0.014332 -0.012871 0.020461 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5106640933 eV energy without entropy= -383.5604759376 energy(sigma->0) = -383.52726804 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 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 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.982 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 2.970 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 2.978 0.005 4.216 23 1.242 2.952 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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): 725.821 User time (sec): 648.814 System time (sec): 77.006 Elapsed time (sec): 728.221 Maximum memory used (kb): 1307796. Average memory used (kb): N/A Minor page faults: 427726 Major page faults: 0 Voluntary context switches: 12712