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 04:50:54 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 1.66 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 1.66 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- 67 1.49 68 1.49 29 1.71 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 1.66 19 0.183 0.563 0.134- 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 1.66 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 0.473- 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- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 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 0.662- 69 1.03 70 1.03 16 1.71 30 0.616 0.256 0.343- 72 1.01 71 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 0.375 0.327- 2 1.10 35 0.289 0.379 0.234- 2 1.10 36 0.230 0.382 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 0.188- 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 0.619 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.577- 5 1.10 56 0.537 0.542 0.473- 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 0.309- 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 0.414 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.03 70 0.638 0.355 0.676- 29 1.03 71 0.641 0.268 0.299- 30 1.02 72 0.625 0.219 0.384- 30 1.01 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) 0.205123140 0.528781480 0.309788590 0.257038140 0.398515620 0.261156640 0.126829550 0.457482310 0.211142830 0.655148120 0.637205320 0.502769340 0.558587320 0.579411380 0.504436960 0.605137810 0.774291720 0.502755380 0.258992140 0.491689130 0.268024340 0.158376370 0.537197540 0.228900160 0.350505550 0.540991130 0.344184060 0.439657580 0.476347310 0.344660770 0.364940970 0.423847050 0.468643170 0.615653820 0.573275640 0.455132500 0.652714640 0.723834920 0.457979870 0.645980150 0.420719190 0.451435480 0.581113510 0.319313380 0.380899870 0.576003800 0.365113660 0.575837610 0.271615160 0.524597200 0.170126000 0.299095500 0.511987000 0.338951260 0.182787510 0.562900070 0.134454880 0.123058500 0.598326880 0.256031300 0.613086620 0.581631560 0.345460280 0.635448870 0.498616760 0.479210640 0.648405910 0.712996500 0.347449450 0.700287540 0.765272950 0.473392340 0.385300290 0.478101440 0.385819860 0.335705500 0.461526820 0.554015320 0.461646300 0.556073990 0.350720340 0.600653180 0.368437160 0.469388600 0.610955290 0.383873790 0.662169170 0.615986070 0.256346150 0.343314090 0.193492870 0.500180290 0.368264020 0.212980790 0.579629400 0.333876640 0.246147480 0.544935940 0.139378520 0.251856680 0.375425580 0.326928880 0.288752520 0.379484710 0.234388120 0.230262600 0.381533000 0.216369760 0.100339560 0.463740850 0.161024490 0.111252450 0.439757290 0.273294640 0.149226840 0.417661690 0.187525970 0.164312800 0.586159100 0.091426590 0.094675100 0.585903460 0.281998760 0.366938290 0.561016420 0.254342260 0.349369880 0.599810940 0.405235350 0.463651640 0.423919970 0.397272890 0.441745790 0.458959740 0.247936440 0.333489710 0.374705410 0.428205420 0.404404150 0.389552870 0.507775630 0.304079620 0.477983270 0.542823930 0.351622160 0.492072270 0.597866820 0.484576690 0.570983200 0.304947070 0.467319670 0.578367460 0.410699490 0.651031070 0.638656540 0.575844370 0.689239400 0.618530340 0.490245130 0.625571340 0.623850190 0.323474810 0.558616900 0.569625870 0.576621670 0.536671250 0.542297190 0.472615660 0.544082750 0.629262790 0.493270300 0.604399300 0.824693690 0.473281560 0.607189640 0.779855830 0.575691960 0.573066400 0.750148920 0.487580730 0.656492500 0.750352200 0.309496000 0.700672420 0.800232280 0.518213790 0.657461940 0.415623170 0.354552790 0.685173040 0.400329920 0.506229990 0.539284960 0.287472190 0.413815620 0.572901160 0.362236570 0.301310940 0.538666750 0.414322020 0.582351900 0.558825150 0.295533030 0.587692350 0.617650780 0.432778260 0.677876930 0.638337890 0.354675570 0.676203260 0.640561090 0.267587870 0.299177780 0.625449980 0.218750590 0.384427770 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) 0.20512314 0.52878148 0.30978859 0.25703814 0.39851562 0.26115664 0.12682955 0.45748231 0.21114283 0.65514812 0.63720532 0.50276934 0.55858732 0.57941138 0.50443696 0.60513781 0.77429172 0.50275538 0.25899214 0.49168913 0.26802434 0.15837637 0.53719754 0.22890016 0.35050555 0.54099113 0.34418406 0.43965758 0.47634731 0.34466077 0.36494097 0.42384705 0.46864317 0.61565382 0.57327564 0.45513250 0.65271464 0.72383492 0.45797987 0.64598015 0.42071919 0.45143548 0.58111351 0.31931338 0.38089987 0.57600380 0.36511366 0.57583761 0.27161516 0.52459720 0.17012600 0.29909550 0.51198700 0.33895126 0.18278751 0.56290007 0.13445488 0.12305850 0.59832688 0.25603130 0.61308662 0.58163156 0.34546028 0.63544887 0.49861676 0.47921064 0.64840591 0.71299650 0.34744945 0.70028754 0.76527295 0.47339234 0.38530029 0.47810144 0.38581986 0.33570550 0.46152682 0.55401532 0.46164630 0.55607399 0.35072034 0.60065318 0.36843716 0.46938860 0.61095529 0.38387379 0.66216917 0.61598607 0.25634615 0.34331409 0.19349287 0.50018029 0.36826402 0.21298079 0.57962940 0.33387664 0.24614748 0.54493594 0.13937852 0.25185668 0.37542558 0.32692888 0.28875252 0.37948471 0.23438812 0.23026260 0.38153300 0.21636976 0.10033956 0.46374085 0.16102449 0.11125245 0.43975729 0.27329464 0.14922684 0.41766169 0.18752597 0.16431280 0.58615910 0.09142659 0.09467510 0.58590346 0.28199876 0.36693829 0.56101642 0.25434226 0.34936988 0.59981094 0.40523535 0.46365164 0.42391997 0.39727289 0.44174579 0.45895974 0.24793644 0.33348971 0.37470541 0.42820542 0.40440415 0.38955287 0.50777563 0.30407962 0.47798327 0.54282393 0.35162216 0.49207227 0.59786682 0.48457669 0.57098320 0.30494707 0.46731967 0.57836746 0.41069949 0.65103107 0.63865654 0.57584437 0.68923940 0.61853034 0.49024513 0.62557134 0.62385019 0.32347481 0.55861690 0.56962587 0.57662167 0.53667125 0.54229719 0.47261566 0.54408275 0.62926279 0.49327030 0.60439930 0.82469369 0.47328156 0.60718964 0.77985583 0.57569196 0.57306640 0.75014892 0.48758073 0.65649250 0.75035220 0.30949600 0.70067242 0.80023228 0.51821379 0.65746194 0.41562317 0.35455279 0.68517304 0.40032992 0.50622999 0.53928496 0.28747219 0.41381562 0.57290116 0.36223657 0.30131094 0.53866675 0.41432202 0.58235190 0.55882515 0.29553303 0.58769235 0.61765078 0.43277826 0.67787693 0.63833789 0.35467557 0.67620326 0.64056109 0.26758787 0.29917778 0.62544998 0.21875059 0.38442777 position of ions in cartesian coordinates (Angst): 6.15369420 10.57562960 4.64682885 7.71114420 7.97031240 3.91734960 3.80488650 9.14964620 3.16714245 19.65444360 12.74410640 7.54154010 16.75761960 11.58822760 7.56655440 18.15413430 15.48583440 7.54133070 7.76976420 9.83378260 4.02036510 4.75129110 10.74395080 3.43350240 10.51516650 10.81982260 5.16276090 13.18972740 9.52694620 5.16991155 10.94822910 8.47694100 7.02964755 18.46961460 11.46551280 6.82698750 19.58143920 14.47669840 6.86969805 19.37940450 8.41438380 6.77153220 17.43340530 6.38626760 5.71349805 17.28011400 7.30227320 8.63756415 8.14845480 10.49194400 2.55189000 8.97286500 10.23974000 5.08426890 5.48362530 11.25800140 2.01682320 3.69175500 11.96653760 3.84046950 18.39259860 11.63263120 5.18190420 19.06346610 9.97233520 7.18815960 19.45217730 14.25993000 5.21174175 21.00862620 15.30545900 7.10088510 11.55900870 9.56202880 5.78729790 10.07116500 9.23053640 8.31022980 13.84938900 11.12147980 5.26080510 18.01959540 7.36874320 7.04082900 18.32865870 7.67747580 9.93253755 18.47958210 5.12692300 5.14971135 5.80478610 10.00360580 5.52396030 6.38942370 11.59258800 5.00814960 7.38442440 10.89871880 2.09067780 7.55570040 7.50851160 4.90393320 8.66257560 7.58969420 3.51582180 6.90787800 7.63066000 3.24554640 3.01018680 9.27481700 2.41536735 3.33757350 8.79514580 4.09941960 4.47680520 8.35323380 2.81288955 4.92938400 11.72318200 1.37139885 2.84025300 11.71806920 4.22998140 11.00814870 11.22032840 3.81513390 10.48109640 11.99621880 6.07853025 13.90954920 8.47839940 5.95909335 13.25237370 9.17919480 3.71904660 10.00469130 7.49410820 6.42308130 12.13212450 7.79105740 7.61663445 9.12238860 9.55966540 8.14235895 10.54866480 9.84144540 8.96800230 14.53730070 11.41966400 4.57420605 14.01959010 11.56734920 6.16049235 19.53093210 12.77313080 8.63766555 20.67718200 12.37060680 7.35367695 18.76714020 12.47700380 4.85212215 16.75850700 11.39251740 8.64932505 16.10013750 10.84594380 7.08923490 16.32248250 12.58525580 7.39905450 18.13197900 16.49387380 7.09922340 18.21568920 15.59711660 8.63537940 17.19199200 15.00297840 7.31371095 19.69477500 15.00704400 4.64244000 21.02017260 16.00464560 7.77320685 19.72385820 8.31246340 5.31829185 20.55519120 8.00659840 7.59344985 16.17854880 5.74944380 6.20723430 17.18703480 7.24473140 4.51966410 16.16000250 8.28644040 8.73527850 16.76475450 5.91066060 8.81538525 18.52952340 8.65556520 10.16815395 19.15013670 7.09351140 10.14304890 19.21683270 5.35175740 4.48766670 18.76349940 4.37501180 5.76641655 -------------------------------------------------------------------------------------------------------- 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 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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 2397 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) : 0.1447729E+04 (-0.4419181E+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 = 13990.79864272 -Hartree energ DENC = -19509.64798961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75896341 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00863952 eigenvalues EBANDS = -1103.03895956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.72924867 eV energy without entropy = 1447.72060914 energy(sigma->0) = 1447.72636882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223418E+04 (-0.1146737E+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 = 13990.79864272 -Hartree energ DENC = -19509.64798961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75896341 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05613772 eigenvalues EBANDS = -2326.50454663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.31115979 eV energy without entropy = 224.25502207 energy(sigma->0) = 224.29244722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871603E+03 (-0.5840231E+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 = 13990.79864272 -Hartree energ DENC = -19509.64798961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75896341 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03547099 eigenvalues EBANDS = -2913.64416290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.84912321 eV energy without entropy = -362.88459420 energy(sigma->0) = -362.86094688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7057152E+02 (-0.7033415E+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 = 13990.79864272 -Hartree energ DENC = -19509.64798961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75896341 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03915432 eigenvalues EBANDS = -2984.21936510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.42064208 eV energy without entropy = -433.45979640 energy(sigma->0) = -433.43369352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584011E+01 (-0.1581419E+01) number of electron 184.0000047 magnetization augmentation part 8.2834850 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42577E+01 rms(prec ) = 0.44202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -19509.64798961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75896341 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938088 eigenvalues EBANDS = -2985.80360254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00465296 eV energy without entropy = -435.04403384 energy(sigma->0) = -435.01777992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4592905E+02 (-0.1479688E+02) number of electron 184.0000042 magnetization augmentation part 6.3895691 magnetization Broyden mixing: rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01 rms(prec ) = 0.21169E+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 = 13990.79864272 -Hartree energ DENC = -19938.30319614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.05648101 PAW double counting = 10123.49649062 -9978.00329543 entropy T*S EENTRO = 0.04804199 eigenvalues EBANDS = -2531.41047171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.07560135 eV energy without entropy = -389.12364334 energy(sigma->0) = -389.09161534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3466722E+01 (-0.1334322E+01) number of electron 184.0000042 magnetization augmentation part 6.0989697 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 1.2896 1.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20081.00067477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26018787 PAW double counting = 15015.46694525 -14870.69324950 entropy T*S EENTRO = 0.02857979 eigenvalues EBANDS = -2392.71101673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60887979 eV energy without entropy = -385.63745957 energy(sigma->0) = -385.61840638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1475274E+01 (-0.2045007E+00) number of electron 184.0000043 magnetization augmentation part 6.1948157 magnetization Broyden mixing: rms(total) = 0.42948E+00 rms(broyden)= 0.42941E+00 rms(prec ) = 0.44887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 2.2780 1.0758 1.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20154.50429065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26404560 PAW double counting = 17244.96865136 -17100.40604465 entropy T*S EENTRO = 0.04150305 eigenvalues EBANDS = -2321.53781902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13360600 eV energy without entropy = -384.17510905 energy(sigma->0) = -384.14744035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5424491E+00 (-0.1497308E+00) number of electron 184.0000042 magnetization augmentation part 6.1656641 magnetization Broyden mixing: rms(total) = 0.13449E+00 rms(broyden)= 0.13432E+00 rms(prec ) = 0.15362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 2.2881 1.1022 0.9314 0.9314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20237.40484232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46409587 PAW double counting = 18930.01895598 -18785.76488451 entropy T*S EENTRO = 0.02684881 eigenvalues EBANDS = -2241.97167907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59115693 eV energy without entropy = -383.61800574 energy(sigma->0) = -383.60010653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5498756E-01 (-0.4498573E-01) number of electron 184.0000041 magnetization augmentation part 6.1582259 magnetization Broyden mixing: rms(total) = 0.98730E-01 rms(broyden)= 0.98565E-01 rms(prec ) = 0.11533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 2.3082 1.1216 0.9993 0.7891 0.7891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20253.64838284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87003398 PAW double counting = 18981.98260671 -18837.69537212 entropy T*S EENTRO = 0.02727554 eigenvalues EBANDS = -2226.11267896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53616936 eV energy without entropy = -383.56344491 energy(sigma->0) = -383.54526121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3932210E-01 (-0.9275789E-02) number of electron 184.0000042 magnetization augmentation part 6.1542673 magnetization Broyden mixing: rms(total) = 0.73998E-01 rms(broyden)= 0.73925E-01 rms(prec ) = 0.90757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2157 2.2410 1.3778 1.1237 1.1237 0.8939 0.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20263.31829852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08830707 PAW double counting = 19007.67831229 -18863.36544432 entropy T*S EENTRO = 0.04123351 eigenvalues EBANDS = -2216.66130561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49684726 eV energy without entropy = -383.53808077 energy(sigma->0) = -383.51059177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1146896E-01 (-0.8686602E-02) number of electron 184.0000043 magnetization augmentation part 6.1563328 magnetization Broyden mixing: rms(total) = 0.96350E-01 rms(broyden)= 0.96115E-01 rms(prec ) = 0.10927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 2.0117 2.0117 1.0659 1.0659 0.7558 0.7558 0.4047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20280.37130457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35858693 PAW double counting = 18991.77143213 -18847.39561617 entropy T*S EENTRO = 0.04205557 eigenvalues EBANDS = -2199.93088051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48537830 eV energy without entropy = -383.52743387 energy(sigma->0) = -383.49939683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2111864E-01 (-0.1480992E-01) number of electron 184.0000042 magnetization augmentation part 6.1527360 magnetization Broyden mixing: rms(total) = 0.61033E-01 rms(broyden)= 0.60753E-01 rms(prec ) = 0.73674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 2.1592 2.1592 1.0641 1.0641 0.8528 0.8528 0.4276 0.4276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20288.87179141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51095641 PAW double counting = 18981.99258581 -18837.59665207 entropy T*S EENTRO = 0.04431072 eigenvalues EBANDS = -2191.58401745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46425966 eV energy without entropy = -383.50857039 energy(sigma->0) = -383.47902990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1034001E-01 (-0.4479907E-02) number of electron 184.0000042 magnetization augmentation part 6.1500004 magnetization Broyden mixing: rms(total) = 0.28325E-01 rms(broyden)= 0.28146E-01 rms(prec ) = 0.39758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 2.6652 2.6652 1.1159 1.1159 0.9525 0.8844 0.8844 0.4102 0.4102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20299.65481495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69098754 PAW double counting = 18974.35646942 -18829.93815082 entropy T*S EENTRO = 0.04185872 eigenvalues EBANDS = -2180.99061787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45391966 eV energy without entropy = -383.49577838 energy(sigma->0) = -383.46787256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2001155E-02 (-0.1290636E-02) number of electron 184.0000042 magnetization augmentation part 6.1485734 magnetization Broyden mixing: rms(total) = 0.23293E-01 rms(broyden)= 0.23266E-01 rms(prec ) = 0.30057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 3.0813 2.5431 1.1291 1.1340 1.1340 0.9213 0.9213 0.6585 0.4168 0.4168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20318.61927924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96251239 PAW double counting = 18949.11841434 -18804.66235025 entropy T*S EENTRO = 0.04212469 eigenvalues EBANDS = -2162.33368874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45191850 eV energy without entropy = -383.49404319 energy(sigma->0) = -383.46596007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6375035E-02 (-0.6152544E-03) number of electron 184.0000042 magnetization augmentation part 6.1477456 magnetization Broyden mixing: rms(total) = 0.29720E-01 rms(broyden)= 0.29680E-01 rms(prec ) = 0.34482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2258 3.4226 2.5111 1.1670 1.1670 1.0848 0.9639 0.9639 0.6723 0.6723 0.4292 0.4292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20326.19606568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04289188 PAW double counting = 18937.37503267 -18792.91415883 entropy T*S EENTRO = 0.04316487 eigenvalues EBANDS = -2154.84950677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45829354 eV energy without entropy = -383.50145840 energy(sigma->0) = -383.47268183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6638537E-02 (-0.2369311E-03) number of electron 184.0000042 magnetization augmentation part 6.1468661 magnetization Broyden mixing: rms(total) = 0.15504E-01 rms(broyden)= 0.15423E-01 rms(prec ) = 0.19409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 4.0358 2.4752 1.7304 1.1323 1.1323 0.9349 0.9349 0.9398 0.9398 0.5451 0.4269 0.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20332.53219431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08950909 PAW double counting = 18923.87254082 -18779.40634501 entropy T*S EENTRO = 0.04312591 eigenvalues EBANDS = -2148.57191688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46493207 eV energy without entropy = -383.50805798 energy(sigma->0) = -383.47930738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1178969E-01 (-0.4375771E-03) number of electron 184.0000042 magnetization augmentation part 6.1462210 magnetization Broyden mixing: rms(total) = 0.16960E-01 rms(broyden)= 0.16887E-01 rms(prec ) = 0.19127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 4.3608 2.4764 2.1136 1.2472 1.0152 1.0152 1.0357 1.0357 0.7706 0.7706 0.4252 0.4252 0.5320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20340.11871878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13753266 PAW double counting = 18915.16499713 -18770.69727510 entropy T*S EENTRO = 0.04377101 eigenvalues EBANDS = -2141.04737700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47672177 eV energy without entropy = -383.52049277 energy(sigma->0) = -383.49131210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6829478E-02 (-0.1416786E-03) number of electron 184.0000042 magnetization augmentation part 6.1466177 magnetization Broyden mixing: rms(total) = 0.83980E-02 rms(broyden)= 0.83783E-02 rms(prec ) = 0.98213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 5.1628 2.6377 2.4910 1.3036 1.0857 1.0857 1.1555 1.1555 0.8714 0.8714 0.4252 0.4252 0.6423 0.5580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20342.92774395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14223794 PAW double counting = 18913.87248849 -18769.40469999 entropy T*S EENTRO = 0.04414663 eigenvalues EBANDS = -2138.25032869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48355125 eV energy without entropy = -383.52769787 energy(sigma->0) = -383.49826679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9159154E-02 (-0.1022740E-03) number of electron 184.0000042 magnetization augmentation part 6.1464918 magnetization Broyden mixing: rms(total) = 0.49872E-02 rms(broyden)= 0.49580E-02 rms(prec ) = 0.59644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 5.8269 2.8508 2.4272 1.3713 1.1488 1.1488 1.1433 1.1433 0.8618 0.8618 0.7464 0.7464 0.4250 0.4250 0.5245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20346.00874818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14602665 PAW double counting = 18918.93303908 -18774.46544508 entropy T*S EENTRO = 0.04499976 eigenvalues EBANDS = -2135.18293096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49271040 eV energy without entropy = -383.53771016 energy(sigma->0) = -383.50771032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2927957E-02 (-0.2626216E-04) number of electron 184.0000042 magnetization augmentation part 6.1465137 magnetization Broyden mixing: rms(total) = 0.44783E-02 rms(broyden)= 0.44742E-02 rms(prec ) = 0.52422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 6.0584 2.9125 2.4557 1.2460 1.2460 1.2586 1.0362 1.0362 0.9285 0.9285 0.8274 0.8274 0.4250 0.4250 0.5392 0.5392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20346.85307070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14491359 PAW double counting = 18919.65540770 -18775.18678158 entropy T*S EENTRO = 0.04557483 eigenvalues EBANDS = -2134.34203052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49563836 eV energy without entropy = -383.54121319 energy(sigma->0) = -383.51082997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1729089E-02 (-0.8899135E-05) number of electron 184.0000042 magnetization augmentation part 6.1465497 magnetization Broyden mixing: rms(total) = 0.32700E-02 rms(broyden)= 0.32651E-02 rms(prec ) = 0.40129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 6.1745 2.9383 2.4500 1.2813 1.2813 1.2299 1.0773 1.0773 0.8944 0.8944 0.7885 0.7885 0.6620 0.6620 0.4251 0.4251 0.5253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20347.13721734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14314976 PAW double counting = 18921.04871237 -18776.57981573 entropy T*S EENTRO = 0.04615092 eigenvalues EBANDS = -2134.05869574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49736745 eV energy without entropy = -383.54351836 energy(sigma->0) = -383.51275109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1161432E-02 (-0.5676682E-05) number of electron 184.0000042 magnetization augmentation part 6.1464834 magnetization Broyden mixing: rms(total) = 0.39246E-02 rms(broyden)= 0.39219E-02 rms(prec ) = 0.46985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 6.3658 2.9311 1.5723 2.4906 1.4068 1.4068 1.0396 1.0396 1.1491 1.0860 1.0860 0.8465 0.8465 0.7052 0.7052 0.4251 0.4251 0.5326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20347.27107683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14190883 PAW double counting = 18922.19654234 -18777.72753700 entropy T*S EENTRO = 0.04678711 eigenvalues EBANDS = -2133.92550165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49852888 eV energy without entropy = -383.54531599 energy(sigma->0) = -383.51412458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4951729E-03 (-0.6224762E-05) number of electron 184.0000042 magnetization augmentation part 6.1465026 magnetization Broyden mixing: rms(total) = 0.38247E-02 rms(broyden)= 0.38220E-02 rms(prec ) = 0.44730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 6.5119 2.2078 2.9868 2.4497 1.5345 1.5345 1.2136 1.0124 1.0124 1.0807 1.0807 0.8530 0.8530 0.7229 0.7229 0.4250 0.4250 0.5269 0.5269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20347.37795047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14426848 PAW double counting = 18922.17085090 -18777.70169410 entropy T*S EENTRO = 0.04583957 eigenvalues EBANDS = -2133.81969640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49803370 eV energy without entropy = -383.54387327 energy(sigma->0) = -383.51331356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1095000E-02 (-0.1143419E-04) number of electron 184.0000042 magnetization augmentation part 6.1466084 magnetization Broyden mixing: rms(total) = 0.27984E-02 rms(broyden)= 0.27915E-02 rms(prec ) = 0.34117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 6.8723 3.1583 3.2212 2.2199 2.2199 1.1114 1.1114 1.2602 1.2602 1.1267 1.1267 0.8388 0.8388 0.8677 0.8677 0.4250 0.4250 0.5316 0.6725 0.6479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20347.52157375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14173233 PAW double counting = 18922.87922755 -18778.40958521 entropy T*S EENTRO = 0.04512757 eigenvalues EBANDS = -2133.67440551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49912870 eV energy without entropy = -383.54425628 energy(sigma->0) = -383.51417123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2575329E-02 (-0.3088306E-04) number of electron 184.0000042 magnetization augmentation part 6.1465098 magnetization Broyden mixing: rms(total) = 0.24481E-02 rms(broyden)= 0.24343E-02 rms(prec ) = 0.28088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5698 7.2158 3.5975 3.4514 2.3163 1.8437 1.8437 1.3944 1.0862 1.0862 1.0252 1.0252 0.9407 0.9407 0.8494 0.8494 0.4250 0.4250 0.7536 0.7536 0.5332 0.6097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20347.80533313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13761405 PAW double counting = 18925.39884086 -18780.92909761 entropy T*S EENTRO = 0.04361840 eigenvalues EBANDS = -2133.38769493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50170403 eV energy without entropy = -383.54532244 energy(sigma->0) = -383.51624350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1130886E-02 (-0.2631920E-04) number of electron 184.0000042 magnetization augmentation part 6.1464059 magnetization Broyden mixing: rms(total) = 0.23360E-02 rms(broyden)= 0.23293E-02 rms(prec ) = 0.25486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 7.2825 3.7901 3.4828 2.2223 2.0824 2.0824 1.3183 1.0001 1.0001 1.0236 1.0236 0.8672 0.8672 0.9434 0.9434 0.8204 0.8204 0.4250 0.4250 0.6444 0.5341 0.4285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20347.92941814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13517596 PAW double counting = 18925.17557865 -18780.70598325 entropy T*S EENTRO = 0.04272089 eigenvalues EBANDS = -2133.26125734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50283492 eV energy without entropy = -383.54555581 energy(sigma->0) = -383.51707522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6666805E-03 (-0.8016323E-05) number of electron 184.0000042 magnetization augmentation part 6.1464715 magnetization Broyden mixing: rms(total) = 0.33382E-02 rms(broyden)= 0.33359E-02 rms(prec ) = 0.34895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 7.3307 3.9306 3.4874 2.1966 2.1966 1.6912 1.3684 1.1656 1.1656 0.9626 0.9626 0.9773 0.9773 0.8643 0.8643 0.9346 0.7797 0.4250 0.4250 0.6703 0.5344 0.4075 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20347.97498024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13421028 PAW double counting = 18925.14620043 -18780.67630489 entropy T*S EENTRO = 0.04225333 eigenvalues EBANDS = -2133.21522882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50350160 eV energy without entropy = -383.54575493 energy(sigma->0) = -383.51758604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1194088E-03 (-0.2052655E-05) number of electron 184.0000042 magnetization augmentation part 6.1464583 magnetization Broyden mixing: rms(total) = 0.31620E-02 rms(broyden)= 0.31615E-02 rms(prec ) = 0.33107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 7.3672 4.0782 3.4886 2.1968 2.1968 1.4720 1.4720 1.1720 1.1720 0.9901 0.9901 1.0115 1.0115 0.8526 0.8526 0.8869 0.8290 0.6545 0.4250 0.4250 0.5336 0.5922 0.5922 0.3868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20347.99664988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13413675 PAW double counting = 18925.07071946 -18780.60065860 entropy T*S EENTRO = 0.04197482 eigenvalues EBANDS = -2133.19349187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50362101 eV energy without entropy = -383.54559582 energy(sigma->0) = -383.51761261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5161998E-04 (-0.8930825E-06) number of electron 184.0000042 magnetization augmentation part 6.1464867 magnetization Broyden mixing: rms(total) = 0.29950E-02 rms(broyden)= 0.29946E-02 rms(prec ) = 0.31535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4934 7.3425 4.3591 3.5079 2.1275 2.1275 1.3293 1.3293 1.4397 1.4397 1.0840 1.0840 1.1273 1.1273 0.8602 0.8602 0.7685 0.7685 0.8514 0.8514 0.4250 0.4250 0.6692 0.5359 0.5004 0.3933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20348.00653638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13393791 PAW double counting = 18924.90878603 -18780.43866251 entropy T*S EENTRO = 0.04168775 eigenvalues EBANDS = -2133.18323373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50367263 eV energy without entropy = -383.54536038 energy(sigma->0) = -383.51756854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3036506E-03 (-0.9094842E-05) number of electron 184.0000042 magnetization augmentation part 6.1464667 magnetization Broyden mixing: rms(total) = 0.26649E-02 rms(broyden)= 0.26624E-02 rms(prec ) = 0.28014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 7.3994 4.6340 3.4633 2.2451 1.5637 1.5637 1.7475 1.7475 1.5721 1.1473 1.1473 1.0459 1.0459 0.8796 0.8796 0.8672 0.8672 0.8454 0.8454 0.6701 0.4250 0.4250 0.5338 0.5106 0.5106 0.4295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20348.04299753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13385863 PAW double counting = 18924.74424380 -18780.27417992 entropy T*S EENTRO = 0.04073877 eigenvalues EBANDS = -2133.14598836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50397628 eV energy without entropy = -383.54471505 energy(sigma->0) = -383.51755587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2415237E-03 (-0.1693453E-04) number of electron 184.0000042 magnetization augmentation part 6.1465167 magnetization Broyden mixing: rms(total) = 0.29884E-02 rms(broyden)= 0.29868E-02 rms(prec ) = 0.31759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 7.4138 4.5436 3.4705 2.2752 1.6216 1.6216 1.7441 1.7441 1.5495 1.0681 1.0681 1.1358 1.1358 0.3493 0.8657 0.8657 0.8675 0.8675 0.8429 0.8429 0.6930 0.4250 0.4250 0.5350 0.4981 0.4783 0.4783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20348.07879837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13372437 PAW double counting = 18924.40727447 -18779.93720012 entropy T*S EENTRO = 0.04009537 eigenvalues EBANDS = -2133.10966184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50421780 eV energy without entropy = -383.54431317 energy(sigma->0) = -383.51758293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4293218E-04 (-0.5402188E-05) number of electron 184.0000042 magnetization augmentation part 6.1464747 magnetization Broyden mixing: rms(total) = 0.33938E-02 rms(broyden)= 0.33936E-02 rms(prec ) = 0.35603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 7.4139 4.5423 3.4708 2.2755 1.6290 1.6290 1.7379 1.7379 1.5534 1.0672 1.0672 1.1364 1.1364 0.3743 0.8667 0.8667 0.8675 0.8675 0.8429 0.8429 0.6926 0.4250 0.4250 0.5349 0.4813 0.4813 0.4921 0.0237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20348.07572001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13363137 PAW double counting = 18924.51269605 -18780.04262889 entropy T*S EENTRO = 0.04038381 eigenvalues EBANDS = -2133.11297139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50426074 eV energy without entropy = -383.54464455 energy(sigma->0) = -383.51772201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9748546E-05 (-0.1002562E-05) number of electron 184.0000042 magnetization augmentation part 6.1464747 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.79864272 -Hartree energ DENC = -20348.07602862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13351489 PAW double counting = 18924.61915432 -18780.14904930 entropy T*S EENTRO = 0.04043839 eigenvalues EBANDS = -2133.11264847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50427048 eV energy without entropy = -383.54470887 energy(sigma->0) = -383.51774995 -------------------------------------------------------------------------------------------------------- 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 -57.5833 2 -57.4138 3 -57.9656 4 -57.6619 5 -57.5719 6 -58.0308 7 -93.0615 8 -93.5211 9 -93.0161 10 -92.7476 11 -92.7375 12 -93.1874 13 -93.5849 14 -93.1577 15 -92.8047 16 -92.8655 17 -79.3644 18 -79.6852 19 -80.4258 20 -80.2460 21 -79.5044 22 -79.8390 23 -80.5007 24 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-64.39370 -0.03012 -0.22430 -1.33971 augment 10.96778 10.22414 10.05318 -0.36850 1.47364 -0.02799 Kinetic 2745.93617 2742.30310 2720.77275 -7.89330 20.85370 3.73539 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2274637 -11.4650814 -11.0308082 0.5185820 -0.0917393 0.2827904 in kB -1.9987098 -2.0410104 -1.9637012 0.0923178 -0.0163314 0.0503423 external PRESSURE = -2.0011404 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.320E-12 0.298E-12 0.711E-13 -.388E+02 0.590E+02 0.330E+02 -.137E-01 0.463E-01 -.992E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15369 10.57563 4.64683 -0.010437 0.000319 -0.005120 7.71114 7.97031 3.91735 -0.013062 -0.002982 -0.000245 3.80489 9.14965 3.16714 -0.006042 0.001284 -0.001850 19.65444 12.74411 7.54154 0.009746 -0.014910 -0.000166 16.75762 11.58823 7.56655 0.022834 -0.020426 0.010629 18.15413 15.48583 7.54133 0.005108 0.001811 -0.001659 7.76976 9.83378 4.02037 0.071154 0.011006 0.048623 4.75129 10.74395 3.43350 -0.001404 0.001502 -0.005660 10.51517 10.81982 5.16276 0.057891 -0.014676 0.001779 13.18973 9.52695 5.16991 -0.008061 0.017125 0.014081 10.94823 8.47694 7.02965 -0.007155 0.028112 -0.025959 18.46961 11.46551 6.82699 -0.026028 0.051750 -0.023949 19.58144 14.47670 6.86970 -0.029055 -0.007245 -0.030263 19.37940 8.41438 6.77153 -0.015311 -0.027187 -0.071455 17.43341 6.38627 5.71350 0.036518 -0.111620 -0.085092 17.28011 7.30227 8.63756 -0.315191 -0.141648 -0.378706 8.14845 10.49194 2.55189 -0.021424 0.005474 -0.020682 8.97286 10.23974 5.08427 -0.095313 -0.025525 -0.044720 5.48363 11.25800 2.01682 0.013198 -0.012102 0.026991 3.69175 11.96654 3.84047 0.016325 0.003245 -0.004227 18.39260 11.63263 5.18190 0.005991 0.005362 0.021411 19.06347 9.97234 7.18816 0.016963 -0.026959 0.027229 19.45218 14.25993 5.21174 -0.003221 -0.003647 0.025475 21.00863 15.30546 7.10089 0.022659 0.049973 0.035730 11.55901 9.56203 5.78730 -0.010077 -0.000933 0.005909 10.07117 9.23054 8.31023 -0.039234 -0.023645 -0.030624 13.84939 11.12148 5.26081 -0.030306 -0.009486 0.060006 18.01960 7.36874 7.04083 0.049034 0.068531 0.123601 18.32866 7.67748 9.93254 0.792456 0.179073 0.494173 18.47958 5.12692 5.14971 -0.174453 0.219336 -0.060403 5.80479 10.00361 5.52396 0.003187 0.005768 0.001539 6.38942 11.59259 5.00815 0.001059 0.000224 -0.001619 7.38442 10.89872 2.09068 0.017820 -0.014040 0.009958 7.55570 7.50851 4.90393 -0.003439 0.003265 -0.000751 8.66258 7.58969 3.51582 0.001337 -0.002190 -0.001187 6.90788 7.63066 3.24555 0.001828 -0.004398 0.002275 3.01019 9.27482 2.41537 0.003976 0.000653 0.004113 3.33757 8.79515 4.09942 -0.002564 0.000395 -0.001587 4.47681 8.35323 2.81289 -0.002828 -0.000029 0.001137 4.92938 11.72318 1.37140 -0.021960 0.015607 -0.020858 2.84025 11.71807 4.22998 -0.014118 -0.006648 0.008091 11.00815 11.22033 3.81513 -0.001049 0.004829 0.002258 10.48110 11.99622 6.07853 -0.004531 0.008765 0.007570 13.90955 8.47840 5.95909 0.001491 -0.004641 -0.005104 13.25237 9.17919 3.71905 -0.001345 -0.006143 -0.011252 10.00469 7.49411 6.42308 0.002492 -0.002618 0.003162 12.13212 7.79106 7.61663 0.009237 -0.003476 0.007131 9.12239 9.55967 8.14236 0.023421 -0.011679 0.000184 10.54866 9.84145 8.96800 0.014324 0.025407 0.024187 14.53730 11.41966 4.57421 0.039360 0.011855 -0.034852 14.01959 11.56735 6.16049 -0.008960 -0.016937 -0.041556 19.53093 12.77313 8.63767 0.006604 0.006166 0.008169 20.67718 12.37061 7.35368 -0.002416 0.006003 -0.000416 18.76714 12.47700 4.85212 -0.010122 -0.011638 0.009295 16.75851 11.39252 8.64933 0.006269 0.004014 0.002142 16.10014 10.84594 7.08923 -0.006100 -0.006447 0.006971 16.32248 12.58526 7.39905 -0.005773 0.011245 -0.001727 18.13198 16.49387 7.09922 -0.001015 0.002456 0.001076 18.21569 15.59712 8.63538 0.001691 0.002642 -0.001118 17.19199 15.00298 7.31371 -0.003335 -0.000161 0.000348 19.69477 15.00704 4.64244 0.003189 0.006062 -0.006047 21.02017 16.00465 7.77321 0.000595 -0.029148 -0.031445 19.72386 8.31246 5.31829 0.003524 0.004496 0.033351 20.55519 8.00660 7.59345 0.000497 0.004409 0.009440 16.17855 5.74944 6.20723 0.000794 0.008296 0.005296 17.18703 7.24473 4.51966 0.008873 -0.004072 0.017822 16.16000 8.28644 8.73528 0.021005 -0.012171 0.009397 16.76475 5.91066 8.81539 0.029425 0.038323 0.008924 18.52952 8.65557 10.16815 -0.107727 -0.346554 -0.089019 19.15014 7.09351 10.14305 -0.419516 0.261323 -0.111314 19.21683 5.35176 4.48767 0.042814 0.000613 -0.034203 18.76350 4.37501 5.76642 0.057883 -0.150739 0.105362 ----------------------------------------------------------------------------------- total drift: -0.014569 -0.023367 0.030262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5042704839 eV energy without entropy= -383.5447088705 energy(sigma->0) = -383.51774995 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.332 1.958 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.905 10 0.678 0.983 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 0.673 0.966 0.275 1.914 15 0.678 0.980 0.235 1.894 16 0.680 0.984 0.240 1.903 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.212 28 0.974 2.196 0.006 3.176 29 0.963 2.232 0.014 3.209 30 0.964 2.235 0.014 3.213 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 0.166 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 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 0.152 69 0.158 0.004 0.000 0.162 70 0.158 0.004 0.000 0.162 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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): 718.955 User time (sec): 644.663 System time (sec): 74.293 Elapsed time (sec): 721.292 Maximum memory used (kb): 1304640. Average memory used (kb): N/A Minor page faults: 379134 Major page faults: 0 Voluntary context switches: 12981