vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:10:29 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.525 0.374 0.463- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.408 0.593 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.337 0.577 0.609- 33 0.98 7 1.65 18 0.281 0.495 0.525- 9 1.64 7 1.65 19 0.410 0.637 0.513- 40 0.97 8 1.68 20 0.409 0.644 0.330- 41 0.97 8 1.66 21 0.613 0.317 0.495- 54 0.98 12 1.66 22 0.607 0.441 0.432- 14 1.65 12 1.65 23 0.588 0.205 0.386- 61 0.97 13 1.68 24 0.603 0.206 0.212- 62 0.97 13 1.67 25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76 26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72 27 0.126 0.466 0.672- 50 1.02 51 1.02 10 1.73 28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76 29 0.622 0.601 0.299- 70 1.02 69 1.02 16 1.72 30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72 31 0.353 0.510 0.372- 1 1.10 32 0.328 0.587 0.400- 1 1.10 33 0.361 0.610 0.595- 17 0.98 34 0.362 0.400 0.520- 2 1.10 35 0.353 0.423 0.633- 2 1.10 36 0.401 0.452 0.577- 2 1.10 37 0.489 0.562 0.411- 3 1.10 38 0.456 0.504 0.351- 3 1.10 39 0.458 0.501 0.469- 3 1.10 40 0.435 0.666 0.523- 19 0.97 41 0.437 0.652 0.301- 20 0.97 42 0.223 0.547 0.634- 9 1.49 43 0.203 0.527 0.478- 9 1.49 44 0.160 0.346 0.687- 10 1.49 45 0.196 0.442 0.761- 10 1.49 46 0.271 0.330 0.548- 11 1.49 47 0.191 0.299 0.544- 11 1.49 48 0.252 0.389 0.382- 26 1.02 49 0.197 0.375 0.376- 26 1.02 50 0.125 0.514 0.696- 27 1.02 51 0.103 0.460 0.622- 27 1.02 52 0.570 0.364 0.264- 4 1.10 53 0.624 0.338 0.290- 4 1.10 54 0.611 0.270 0.477- 21 0.98 55 0.506 0.407 0.419- 5 1.10 56 0.524 0.396 0.531- 5 1.10 57 0.508 0.326 0.466- 5 1.10 58 0.503 0.180 0.264- 6 1.10 59 0.503 0.257 0.205- 6 1.10 60 0.492 0.256 0.321- 6 1.10 61 0.591 0.156 0.384- 23 0.97 62 0.590 0.202 0.153- 24 0.97 63 0.673 0.457 0.541- 14 1.49 64 0.682 0.485 0.384- 14 1.49 65 0.614 0.657 0.604- 15 1.49 66 0.625 0.542 0.659- 15 1.49 67 0.561 0.620 0.416- 16 1.50 68 0.628 0.689 0.426- 16 1.49 69 0.606 0.563 0.269- 29 1.02 70 0.654 0.605 0.275- 29 1.02 71 0.716 0.577 0.652- 30 1.02 72 0.711 0.653 0.607- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.352984420 0.550224630 0.422170370 0.365558170 0.441225770 0.568673350 0.457218390 0.534937180 0.411658120 0.589008770 0.332402280 0.309704910 0.525017300 0.374489880 0.463363800 0.512133860 0.232708060 0.268168850 0.333953700 0.517217910 0.533259830 0.408177170 0.592511300 0.417933490 0.228715740 0.500857070 0.555862490 0.173002370 0.417863270 0.679124410 0.224602860 0.352148690 0.523325350 0.584267080 0.365901470 0.426738870 0.573024620 0.243340090 0.291697140 0.650611990 0.485806450 0.460347880 0.641535350 0.594561520 0.597702050 0.611134490 0.620538500 0.408394380 0.337206140 0.577497810 0.608517830 0.280988890 0.495328570 0.525228970 0.409839910 0.636712410 0.513181760 0.408500680 0.643519240 0.330243700 0.612975470 0.316898650 0.494729720 0.606836680 0.440967990 0.431693380 0.588155300 0.204729650 0.386085110 0.602698130 0.206235860 0.211892930 0.209048210 0.422141870 0.587318070 0.225822880 0.364689340 0.409771970 0.125501830 0.466210490 0.672034330 0.635071820 0.566856850 0.487418400 0.622309630 0.601166020 0.298904500 0.694384910 0.614422470 0.634387570 0.352559080 0.509776500 0.372154310 0.327996900 0.587296160 0.400183630 0.360960070 0.609643830 0.595415880 0.362228570 0.400232110 0.520175870 0.352908740 0.423154030 0.633182870 0.401278770 0.452200800 0.576915390 0.489042150 0.562495130 0.410996890 0.455796260 0.504272500 0.350746100 0.458107060 0.500814040 0.469140710 0.435025260 0.666155660 0.523374210 0.436839410 0.652096470 0.301405550 0.222923120 0.546502560 0.633886850 0.203185160 0.527422730 0.478153110 0.160135370 0.346151130 0.687337020 0.196058340 0.442184470 0.761002700 0.270528270 0.330416860 0.548191360 0.191480750 0.298714920 0.543648570 0.252288300 0.388516770 0.381764100 0.197342520 0.375244530 0.375705430 0.125315360 0.513802150 0.695721810 0.102816750 0.460203180 0.622280150 0.569597880 0.364210820 0.263783130 0.624340340 0.337572930 0.290123330 0.611329750 0.269743500 0.477215290 0.505992720 0.407448630 0.418661710 0.523743750 0.396082250 0.530806330 0.508202210 0.325620170 0.465696780 0.502881740 0.179574610 0.263579480 0.502844260 0.256854090 0.204818250 0.491746950 0.255565290 0.320998620 0.591092510 0.156406000 0.383748530 0.589553450 0.202350400 0.153061940 0.672644130 0.457072110 0.541041400 0.682301270 0.485436130 0.383675660 0.614040990 0.656622210 0.604228980 0.625181970 0.541516260 0.659297620 0.561386870 0.619883780 0.416032140 0.628165230 0.689373260 0.426299650 0.605780570 0.562888430 0.268614420 0.653866920 0.604849150 0.274525080 0.715724770 0.577195610 0.651933330 0.711310700 0.653452960 0.607028570 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) 0.35298442 0.55022463 0.42217037 0.36555817 0.44122577 0.56867335 0.45721839 0.53493718 0.41165812 0.58900877 0.33240228 0.30970491 0.52501730 0.37448988 0.46336380 0.51213386 0.23270806 0.26816885 0.33395370 0.51721791 0.53325983 0.40817717 0.59251130 0.41793349 0.22871574 0.50085707 0.55586249 0.17300237 0.41786327 0.67912441 0.22460286 0.35214869 0.52332535 0.58426708 0.36590147 0.42673887 0.57302462 0.24334009 0.29169714 0.65061199 0.48580645 0.46034788 0.64153535 0.59456152 0.59770205 0.61113449 0.62053850 0.40839438 0.33720614 0.57749781 0.60851783 0.28098889 0.49532857 0.52522897 0.40983991 0.63671241 0.51318176 0.40850068 0.64351924 0.33024370 0.61297547 0.31689865 0.49472972 0.60683668 0.44096799 0.43169338 0.58815530 0.20472965 0.38608511 0.60269813 0.20623586 0.21189293 0.20904821 0.42214187 0.58731807 0.22582288 0.36468934 0.40977197 0.12550183 0.46621049 0.67203433 0.63507182 0.56685685 0.48741840 0.62230963 0.60116602 0.29890450 0.69438491 0.61442247 0.63438757 0.35255908 0.50977650 0.37215431 0.32799690 0.58729616 0.40018363 0.36096007 0.60964383 0.59541588 0.36222857 0.40023211 0.52017587 0.35290874 0.42315403 0.63318287 0.40127877 0.45220080 0.57691539 0.48904215 0.56249513 0.41099689 0.45579626 0.50427250 0.35074610 0.45810706 0.50081404 0.46914071 0.43502526 0.66615566 0.52337421 0.43683941 0.65209647 0.30140555 0.22292312 0.54650256 0.63388685 0.20318516 0.52742273 0.47815311 0.16013537 0.34615113 0.68733702 0.19605834 0.44218447 0.76100270 0.27052827 0.33041686 0.54819136 0.19148075 0.29871492 0.54364857 0.25228830 0.38851677 0.38176410 0.19734252 0.37524453 0.37570543 0.12531536 0.51380215 0.69572181 0.10281675 0.46020318 0.62228015 0.56959788 0.36421082 0.26378313 0.62434034 0.33757293 0.29012333 0.61132975 0.26974350 0.47721529 0.50599272 0.40744863 0.41866171 0.52374375 0.39608225 0.53080633 0.50820221 0.32562017 0.46569678 0.50288174 0.17957461 0.26357948 0.50284426 0.25685409 0.20481825 0.49174695 0.25556529 0.32099862 0.59109251 0.15640600 0.38374853 0.58955345 0.20235040 0.15306194 0.67264413 0.45707211 0.54104140 0.68230127 0.48543613 0.38367566 0.61404099 0.65662221 0.60422898 0.62518197 0.54151626 0.65929762 0.56138687 0.61988378 0.41603214 0.62816523 0.68937326 0.42629965 0.60578057 0.56288843 0.26861442 0.65386692 0.60484915 0.27452508 0.71572477 0.57719561 0.65193333 0.71131070 0.65345296 0.60702857 position of ions in cartesian coordinates (Angst): 10.58953260 11.00449260 6.33255555 10.96674510 8.82451540 8.53010025 13.71655170 10.69874360 6.17487180 17.67026310 6.64804560 4.64557365 15.75051900 7.48979760 6.95045700 15.36401580 4.65416120 4.02253275 10.01861100 10.34435820 7.99889745 12.24531510 11.85022600 6.26900235 6.86147220 10.01714140 8.33793735 5.19007110 8.35726540 10.18686615 6.73808580 7.04297380 7.84988025 17.52801240 7.31802940 6.40108305 17.19073860 4.86680180 4.37545710 19.51835970 9.71612900 6.90521820 19.24606050 11.89123040 8.96553075 18.33403470 12.41077000 6.12591570 10.11618420 11.54995620 9.12776745 8.42966670 9.90657140 7.87843455 12.29519730 12.73424820 7.69772640 12.25502040 12.87038480 4.95365550 18.38926410 6.33797300 7.42094580 18.20510040 8.81935980 6.47540070 17.64465900 4.09459300 5.79127665 18.08094390 4.12471720 3.17839395 6.27144630 8.44283740 8.80977105 6.77468640 7.29378680 6.14657955 3.76505490 9.32420980 10.08051495 19.05215460 11.33713700 7.31127600 18.66928890 12.02332040 4.48356750 20.83154730 12.28844940 9.51581355 10.57677240 10.19553000 5.58231465 9.83990700 11.74592320 6.00275445 10.82880210 12.19287660 8.93123820 10.86685710 8.00464220 7.80263805 10.58726220 8.46308060 9.49774305 12.03836310 9.04401600 8.65373085 14.67126450 11.24990260 6.16495335 13.67388780 10.08545000 5.26119150 13.74321180 10.01628080 7.03711065 13.05075780 13.32311320 7.85061315 13.10518230 13.04192940 4.52108325 6.68769360 10.93005120 9.50830275 6.09555480 10.54845460 7.17229665 4.80406110 6.92302260 10.31005530 5.88175020 8.84368940 11.41504050 8.11584810 6.60833720 8.22287040 5.74442250 5.97429840 8.15472855 7.56864900 7.77033540 5.72646150 5.92027560 7.50489060 5.63558145 3.75946080 10.27604300 10.43582715 3.08450250 9.20406360 9.33420225 17.08793640 7.28421640 3.95674695 18.73021020 6.75145860 4.35184995 18.33989250 5.39487000 7.15822935 15.17978160 8.14897260 6.27992565 15.71231250 7.92164500 7.96209495 15.24606630 6.51240340 6.98545170 15.08645220 3.59149220 3.95369220 15.08532780 5.13708180 3.07227375 14.75240850 5.11130580 4.81497930 17.73277530 3.12812000 5.75622795 17.68660350 4.04700800 2.29592910 20.17932390 9.14144220 8.11562100 20.46903810 9.70872260 5.75513490 18.42122970 13.13244420 9.06343470 18.75545910 10.83032520 9.88946430 16.84160610 12.39767560 6.24048210 18.84495690 13.78746520 6.39449475 18.17341710 11.25776860 4.02921630 19.61600760 12.09698300 4.11787620 21.47174310 11.54391220 9.77899995 21.33932100 13.06905920 9.10542855 -------------------------------------------------------------------------------------------------------- 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 1508470. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2397 Maximum index for augmentation-charges 4256 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1618500E+04 (-0.4227580E+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 = 14650.67815310 -Hartree energ DENC = -20168.98445301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68966570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02694895 eigenvalues EBANDS = -932.70634746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.50002156 eV energy without entropy = 1618.52697051 energy(sigma->0) = 1618.50900455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320870E+04 (-0.1243618E+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 = 14650.67815310 -Hartree energ DENC = -20168.98445301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68966570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05063946 eigenvalues EBANDS = -2253.65427090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 297.62968653 eV energy without entropy = 297.57904707 energy(sigma->0) = 297.61280671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.6603676E+03 (-0.6572372E+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 = 14650.67815310 -Hartree energ DENC = -20168.98445301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68966570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02257852 eigenvalues EBANDS = -2913.99378813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.73789163 eV energy without entropy = -362.76047016 energy(sigma->0) = -362.74541781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7091333E+02 (-0.7065578E+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 = 14650.67815310 -Hartree energ DENC = -20168.98445301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68966570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03039215 eigenvalues EBANDS = -2984.91492995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.65121983 eV energy without entropy = -433.68161198 energy(sigma->0) = -433.66135055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1508870E+01 (-0.1506725E+01) number of electron 183.9999963 magnetization augmentation part 8.2958888 magnetization Broyden mixing: rms(total) = 0.42669E+01 rms(broyden)= 0.42643E+01 rms(prec ) = 0.44272E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20168.98445301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68966570 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03056924 eigenvalues EBANDS = -2986.42397690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.16008969 eV energy without entropy = -435.19065893 energy(sigma->0) = -435.17027944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4605693E+02 (-0.1507381E+02) number of electron 183.9999964 magnetization augmentation part 6.3955434 magnetization Broyden mixing: rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01 rms(prec ) = 0.21206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 1.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20595.80595592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03998236 PAW double counting = 10128.37834493 -9982.89920582 entropy T*S EENTRO = 0.04308685 eigenvalues EBANDS = -2533.77926872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10315763 eV energy without entropy = -389.14624447 energy(sigma->0) = -389.11751991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3505160E+01 (-0.1239659E+01) number of electron 183.9999963 magnetization augmentation part 6.1019837 magnetization Broyden mixing: rms(total) = 0.10434E+01 rms(broyden)= 0.10431E+01 rms(prec ) = 0.10686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 1.2880 1.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20735.74458626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.24319731 PAW double counting = 15031.71310406 -14886.95054576 entropy T*S EENTRO = 0.04447558 eigenvalues EBANDS = -2397.82350152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59799790 eV energy without entropy = -385.64247348 energy(sigma->0) = -385.61282309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1439129E+01 (-0.2697437E+00) number of electron 183.9999963 magnetization augmentation part 6.1982491 magnetization Broyden mixing: rms(total) = 0.43344E+00 rms(broyden)= 0.43336E+00 rms(prec ) = 0.45204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 2.2486 1.0702 1.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20806.32869894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23998176 PAW double counting = 17258.64754575 -17114.09407791 entropy T*S EENTRO = 0.02715130 eigenvalues EBANDS = -2329.57062909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15886844 eV energy without entropy = -384.18601974 energy(sigma->0) = -384.16791887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5599201E+00 (-0.8162802E-01) number of electron 183.9999963 magnetization augmentation part 6.1701796 magnetization Broyden mixing: rms(total) = 0.11673E+00 rms(broyden)= 0.11654E+00 rms(prec ) = 0.13743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 2.2925 1.1332 0.9757 0.9757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20885.64350947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.36500218 PAW double counting = 18913.11268753 -18768.85585396 entropy T*S EENTRO = 0.02816711 eigenvalues EBANDS = -2253.52530038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59894830 eV energy without entropy = -383.62711541 energy(sigma->0) = -383.60833734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5927598E-01 (-0.4066499E-01) number of electron 183.9999964 magnetization augmentation part 6.1595094 magnetization Broyden mixing: rms(total) = 0.81753E-01 rms(broyden)= 0.81576E-01 rms(prec ) = 0.97510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 2.2613 1.3257 1.0118 1.0118 0.6192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20904.43471094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93860877 PAW double counting = 19012.69617961 -18868.40941770 entropy T*S EENTRO = 0.03095708 eigenvalues EBANDS = -2235.28114783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53967232 eV energy without entropy = -383.57062940 energy(sigma->0) = -383.54999134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2828413E-01 (-0.3206521E-02) number of electron 183.9999964 magnetization augmentation part 6.1562603 magnetization Broyden mixing: rms(total) = 0.72340E-01 rms(broyden)= 0.72281E-01 rms(prec ) = 0.86941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 2.2240 1.4955 0.9594 0.9594 0.9742 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20916.04563045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17832055 PAW double counting = 19013.35666701 -18869.02413509 entropy T*S EENTRO = 0.04368883 eigenvalues EBANDS = -2223.94015774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51138818 eV energy without entropy = -383.55507702 energy(sigma->0) = -383.52595113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.2276871E-02 (-0.3533657E-01) number of electron 183.9999963 magnetization augmentation part 6.1535520 magnetization Broyden mixing: rms(total) = 0.10335E+00 rms(broyden)= 0.10299E+00 rms(prec ) = 0.11865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 2.3120 2.3120 1.1352 1.1352 0.9083 0.5764 0.5764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20931.11755432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46815649 PAW double counting = 19007.31615970 -18862.93838165 entropy T*S EENTRO = 0.04033522 eigenvalues EBANDS = -2209.19768545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50911131 eV energy without entropy = -383.54944653 energy(sigma->0) = -383.52255639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2140679E-01 (-0.2191873E-01) number of electron 183.9999963 magnetization augmentation part 6.1544810 magnetization Broyden mixing: rms(total) = 0.93908E-01 rms(broyden)= 0.93481E-01 rms(prec ) = 0.10387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 2.2968 2.2968 1.1748 1.1748 1.0076 0.5318 0.5318 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20945.98530127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72323576 PAW double counting = 18989.45486546 -18845.02127201 entropy T*S EENTRO = 0.04283592 eigenvalues EBANDS = -2194.62192709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48770452 eV energy without entropy = -383.53054044 energy(sigma->0) = -383.50198316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.9677548E-02 (-0.3683087E-02) number of electron 183.9999963 magnetization augmentation part 6.1538891 magnetization Broyden mixing: rms(total) = 0.42444E-01 rms(broyden)= 0.42279E-01 rms(prec ) = 0.50795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 2.6822 2.6822 1.0823 1.0823 0.9381 0.9381 0.6075 0.6075 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20948.87073368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77953062 PAW double counting = 18993.42840199 -18848.99293355 entropy T*S EENTRO = 0.03946261 eigenvalues EBANDS = -2191.78161366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47802698 eV energy without entropy = -383.51748959 energy(sigma->0) = -383.49118118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3219622E-02 (-0.1524838E-02) number of electron 183.9999963 magnetization augmentation part 6.1516186 magnetization Broyden mixing: rms(total) = 0.25301E-01 rms(broyden)= 0.25149E-01 rms(prec ) = 0.32101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 2.7351 2.7351 1.0559 1.0559 1.0601 1.0601 0.7355 0.6194 0.6194 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20960.48351737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95514959 PAW double counting = 18969.71751890 -18825.25672110 entropy T*S EENTRO = 0.04025287 eigenvalues EBANDS = -2180.37378818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48124660 eV energy without entropy = -383.52149947 energy(sigma->0) = -383.49466422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6537241E-02 (-0.6812804E-03) number of electron 183.9999963 magnetization augmentation part 6.1495216 magnetization Broyden mixing: rms(total) = 0.25990E-01 rms(broyden)= 0.25983E-01 rms(prec ) = 0.31598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2257 3.2441 2.5596 1.3129 1.3129 1.0427 1.0427 0.9510 0.5992 0.5992 0.5517 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20965.04446451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00491261 PAW double counting = 18962.20959656 -18817.74785483 entropy T*S EENTRO = 0.04000908 eigenvalues EBANDS = -2175.86984146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48778384 eV energy without entropy = -383.52779292 energy(sigma->0) = -383.50112020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1041396E-01 (-0.1346236E-02) number of electron 183.9999964 magnetization augmentation part 6.1496755 magnetization Broyden mixing: rms(total) = 0.14971E-01 rms(broyden)= 0.14846E-01 rms(prec ) = 0.19032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 3.7479 2.4672 1.6846 1.2276 1.2276 1.0661 1.0661 0.9120 0.5980 0.5980 0.5160 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20972.57537642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07331254 PAW double counting = 18947.85988973 -18803.39113595 entropy T*S EENTRO = 0.04037538 eigenvalues EBANDS = -2168.42512177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49819780 eV energy without entropy = -383.53857318 energy(sigma->0) = -383.51165626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1180041E-01 (-0.3101181E-03) number of electron 183.9999964 magnetization augmentation part 6.1493754 magnetization Broyden mixing: rms(total) = 0.11730E-01 rms(broyden)= 0.11656E-01 rms(prec ) = 0.14056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 4.3946 2.4699 2.1158 1.3099 1.3099 1.0747 1.0747 0.8716 0.8716 0.5990 0.5990 0.5179 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20979.31024129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12603365 PAW double counting = 18939.89924720 -18795.42865757 entropy T*S EENTRO = 0.03927907 eigenvalues EBANDS = -2161.75551796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50999821 eV energy without entropy = -383.54927728 energy(sigma->0) = -383.52309124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9356726E-02 (-0.1417367E-03) number of electron 183.9999964 magnetization augmentation part 6.1495627 magnetization Broyden mixing: rms(total) = 0.93837E-02 rms(broyden)= 0.93682E-02 rms(prec ) = 0.10746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 5.0164 2.3735 2.3735 1.3110 1.3110 1.1897 0.9900 0.9900 0.9015 0.8506 0.6024 0.6024 0.5169 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20983.30680898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14154807 PAW double counting = 18935.22447321 -18790.75310366 entropy T*S EENTRO = 0.03988640 eigenvalues EBANDS = -2157.78520868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51935494 eV energy without entropy = -383.55924134 energy(sigma->0) = -383.53265041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.5703604E-02 (-0.1086073E-03) number of electron 183.9999964 magnetization augmentation part 6.1490505 magnetization Broyden mixing: rms(total) = 0.40326E-02 rms(broyden)= 0.40032E-02 rms(prec ) = 0.50524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 5.6894 2.5186 2.5186 1.6657 1.6657 1.0405 1.0357 1.0357 0.9904 0.9904 0.7747 0.6019 0.6019 0.5113 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20985.25491952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14833426 PAW double counting = 18937.02503122 -18792.55312892 entropy T*S EENTRO = 0.03947270 eigenvalues EBANDS = -2155.84970697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52505854 eV energy without entropy = -383.56453125 energy(sigma->0) = -383.53821611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5969880E-02 (-0.4413276E-04) number of electron 183.9999964 magnetization augmentation part 6.1488078 magnetization Broyden mixing: rms(total) = 0.29327E-02 rms(broyden)= 0.29295E-02 rms(prec ) = 0.35708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 6.4546 2.9836 2.4247 1.6649 1.6649 1.0113 1.0113 1.1693 1.0749 1.0749 0.6024 0.6024 0.7731 0.7731 0.5115 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20986.50012954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14627125 PAW double counting = 18940.88012512 -18796.40774031 entropy T*S EENTRO = 0.03943821 eigenvalues EBANDS = -2154.60885186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53102842 eV energy without entropy = -383.57046663 energy(sigma->0) = -383.54417449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3210330E-02 (-0.1287870E-04) number of electron 183.9999964 magnetization augmentation part 6.1487757 magnetization Broyden mixing: rms(total) = 0.34213E-02 rms(broyden)= 0.34186E-02 rms(prec ) = 0.39699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5415 6.8791 3.1413 2.3480 1.7863 1.7863 1.3341 1.1157 1.1157 1.0651 1.0651 0.6019 0.6019 0.8955 0.8955 0.7973 0.5112 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.04993385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14174637 PAW double counting = 18942.19627685 -18797.72389479 entropy T*S EENTRO = 0.03934482 eigenvalues EBANDS = -2154.05763685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53423875 eV energy without entropy = -383.57358358 energy(sigma->0) = -383.54735370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2546778E-02 (-0.1687127E-04) number of electron 183.9999964 magnetization augmentation part 6.1489994 magnetization Broyden mixing: rms(total) = 0.14247E-02 rms(broyden)= 0.14013E-02 rms(prec ) = 0.17234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6239 7.5612 3.9877 2.3031 2.3031 1.5090 1.1348 1.1348 1.2974 1.2974 1.0123 1.0123 0.9786 0.9786 0.6019 0.6019 0.7382 0.5112 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.23279458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13562948 PAW double counting = 18942.44039487 -18797.96728049 entropy T*S EENTRO = 0.03958545 eigenvalues EBANDS = -2153.87217895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53678553 eV energy without entropy = -383.57637098 energy(sigma->0) = -383.54998068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2099820E-02 (-0.1328123E-04) number of electron 183.9999964 magnetization augmentation part 6.1489261 magnetization Broyden mixing: rms(total) = 0.13465E-02 rms(broyden)= 0.13443E-02 rms(prec ) = 0.15071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 7.7656 3.9060 2.3807 2.3807 1.4620 1.4620 1.1584 1.1584 1.0861 1.0861 1.0062 1.0062 0.6019 0.6019 0.9380 0.8364 0.7225 0.5112 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.38471118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13172364 PAW double counting = 18944.76745535 -18800.29425561 entropy T*S EENTRO = 0.03957431 eigenvalues EBANDS = -2153.71853055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53888535 eV energy without entropy = -383.57845967 energy(sigma->0) = -383.55207679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.2218176E-03 (-0.1328915E-05) number of electron 183.9999964 magnetization augmentation part 6.1489023 magnetization Broyden mixing: rms(total) = 0.93726E-03 rms(broyden)= 0.93650E-03 rms(prec ) = 0.10726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6492 8.0613 4.3434 2.4987 2.4987 1.6926 1.6926 1.0932 1.0932 1.1165 1.1165 1.0182 1.0182 1.0792 0.9669 0.9669 0.6019 0.6019 0.7461 0.5112 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.40989169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13161810 PAW double counting = 18944.37065025 -18799.89730954 entropy T*S EENTRO = 0.03954465 eigenvalues EBANDS = -2153.69357763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53910717 eV energy without entropy = -383.57865182 energy(sigma->0) = -383.55228872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5565742E-03 (-0.2687225E-05) number of electron 183.9999964 magnetization augmentation part 6.1488605 magnetization Broyden mixing: rms(total) = 0.68344E-03 rms(broyden)= 0.68200E-03 rms(prec ) = 0.77286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6920 8.4201 4.9703 2.6349 2.6349 1.8604 1.8604 1.1790 1.1790 0.2665 0.6019 0.6019 1.0680 1.0680 1.1942 1.0468 1.0468 0.9198 0.9198 0.7740 0.7740 0.5112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.40893518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13020540 PAW double counting = 18943.72200047 -18799.24878305 entropy T*S EENTRO = 0.03951496 eigenvalues EBANDS = -2153.69352503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53966374 eV energy without entropy = -383.57917870 energy(sigma->0) = -383.55283540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2284497E-03 (-0.9041698E-06) number of electron 183.9999964 magnetization augmentation part 6.1488537 magnetization Broyden mixing: rms(total) = 0.33233E-03 rms(broyden)= 0.33086E-03 rms(prec ) = 0.38017E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6703 8.4932 4.9811 2.6815 2.6815 1.8152 1.8152 1.1964 1.1964 1.0221 1.0221 1.1812 1.1231 1.1231 0.9680 0.9680 0.6019 0.6019 0.2665 0.8743 0.8743 0.7487 0.5112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.42327662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13007723 PAW double counting = 18943.34177797 -18798.86858874 entropy T*S EENTRO = 0.03950524 eigenvalues EBANDS = -2153.67924598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53989219 eV energy without entropy = -383.57939743 energy(sigma->0) = -383.55306061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.7286476E-04 (-0.4058674E-06) number of electron 183.9999964 magnetization augmentation part 6.1488678 magnetization Broyden mixing: rms(total) = 0.32625E-03 rms(broyden)= 0.32454E-03 rms(prec ) = 0.36863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7253 8.6700 5.4355 2.8808 2.6354 2.0500 2.0500 1.2154 1.2154 1.4510 1.4510 1.0900 1.0900 0.2665 0.6019 0.6019 1.0264 1.0264 0.9127 0.9127 0.9198 0.9198 0.5112 0.7476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.42780804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13009137 PAW double counting = 18943.14387631 -18798.67067816 entropy T*S EENTRO = 0.03949483 eigenvalues EBANDS = -2153.67480007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53996506 eV energy without entropy = -383.57945989 energy(sigma->0) = -383.55313000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.8663023E-04 (-0.3218367E-06) number of electron 183.9999964 magnetization augmentation part 6.1488597 magnetization Broyden mixing: rms(total) = 0.19436E-03 rms(broyden)= 0.19398E-03 rms(prec ) = 0.21582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7376 8.8559 5.6566 3.4067 2.3676 2.3676 1.8639 1.8639 1.1961 1.1961 0.2665 1.0541 1.0541 0.6019 0.6019 1.2206 1.0981 1.0981 0.9463 0.9463 0.5112 0.9519 0.9519 0.8759 0.7502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.43046766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13027896 PAW double counting = 18943.23236784 -18798.75920554 entropy T*S EENTRO = 0.03950373 eigenvalues EBANDS = -2153.67238772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54005169 eV energy without entropy = -383.57955542 energy(sigma->0) = -383.55321960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2658821E-04 (-0.1302577E-06) number of electron 183.9999964 magnetization augmentation part 6.1488627 magnetization Broyden mixing: rms(total) = 0.18509E-03 rms(broyden)= 0.18507E-03 rms(prec ) = 0.20430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7513 8.8824 5.8332 3.5418 2.4179 2.4179 1.9466 1.9466 1.2286 1.2286 1.2835 1.2835 1.1143 1.1143 1.2308 0.2665 0.6019 0.6019 1.0143 1.0143 0.5112 0.9176 0.9176 0.8610 0.8610 0.7452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.43153223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13032053 PAW double counting = 18943.17793814 -18798.70475440 entropy T*S EENTRO = 0.03950214 eigenvalues EBANDS = -2153.67141116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54007828 eV energy without entropy = -383.57958042 energy(sigma->0) = -383.55324566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1851613E-04 (-0.9590932E-07) number of electron 183.9999964 magnetization augmentation part 6.1488638 magnetization Broyden mixing: rms(total) = 0.99609E-04 rms(broyden)= 0.99156E-04 rms(prec ) = 0.10985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7475 8.9068 6.1041 3.8233 2.4588 2.4588 1.8410 1.6479 1.3832 1.3832 1.2193 1.2193 1.3916 0.2665 0.6019 0.6019 1.0886 1.0886 0.5112 1.0629 1.0629 0.9272 0.9272 0.9218 0.9218 0.7470 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.42857555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13030446 PAW double counting = 18943.22368409 -18798.75050974 entropy T*S EENTRO = 0.03950773 eigenvalues EBANDS = -2153.67436649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54009679 eV energy without entropy = -383.57960453 energy(sigma->0) = -383.55326604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.6977611E-05 (-0.3803333E-07) number of electron 183.9999964 magnetization augmentation part 6.1488638 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.67815310 -Hartree energ DENC = -20987.42832583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13030704 PAW double counting = 18943.21826547 -18798.74510914 entropy T*S EENTRO = 0.03950744 eigenvalues EBANDS = -2153.67460744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54010377 eV energy without entropy = -383.57961121 energy(sigma->0) = -383.55327292 -------------------------------------------------------------------------------------------------------- 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 -57.6070 2 -57.5306 3 -57.9169 4 -57.7049 5 -57.6245 6 -58.0319 7 -93.1782 8 -93.4753 9 -93.2756 10 -92.9931 11 -92.9506 12 -93.2431 13 -93.6009 14 -93.2917 15 -93.0211 16 -93.1662 17 -79.4805 18 -79.9123 19 -80.4096 20 -80.1658 21 -79.5614 22 -79.9254 23 -80.5153 24 -80.2999 25 -72.1582 26 -72.3446 27 -72.4841 28 -72.1491 29 -72.6466 30 -72.3767 31 -41.7108 32 -41.6307 33 -43.5396 34 -41.3416 35 -41.2887 36 -41.3712 37 -41.7105 38 -41.7459 39 -41.6857 40 -44.7617 41 -44.5972 42 -40.0342 43 -39.9315 44 -39.9991 45 -39.9903 46 -39.9058 47 -39.9858 48 -43.0621 49 -43.0707 50 -43.1847 51 -43.1935 52 -41.8305 53 -41.7334 54 -43.6300 55 -41.4592 56 -41.4023 57 -41.4724 58 -41.8188 59 -41.8693 60 -41.8017 61 -44.8222 62 -44.7286 63 -40.0564 64 -40.0184 65 -40.0918 66 -40.0541 67 -40.1306 68 -40.1448 69 -43.3298 70 -43.3275 71 -43.1105 72 -43.1131 E-fermi : -5.3334 XC(G=0): -1.0405 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0760 2.00000 2 -24.9237 2.00000 3 -24.5139 2.00000 4 -24.4209 2.00000 5 -24.2618 2.00000 6 -24.2090 2.00000 7 -23.7326 2.00000 8 -23.6867 2.00000 9 -20.8266 2.00000 10 -20.6706 2.00000 11 -20.5387 2.00000 12 -20.4866 2.00000 13 -19.7981 2.00000 14 -19.7187 2.00000 15 -17.3296 2.00000 16 -17.2253 2.00000 17 -16.8386 2.00000 18 -16.7381 2.00000 19 -16.4370 2.00000 20 -16.3502 2.00000 21 -13.7467 2.00000 22 -13.7330 2.00000 23 -13.4662 2.00000 24 -13.3337 2.00000 25 -13.0152 2.00000 26 -12.9616 2.00000 27 -12.5494 2.00000 28 -12.4184 2.00000 29 -12.4090 2.00000 30 -12.3282 2.00000 31 -11.8241 2.00000 32 -11.7534 2.00000 33 -11.7278 2.00000 34 -11.5998 2.00000 35 -11.5152 2.00000 36 -11.4713 2.00000 37 -10.7247 2.00000 38 -10.6286 2.00000 39 -10.3194 2.00000 40 -10.2304 2.00000 41 -10.0431 2.00000 42 -9.9881 2.00000 43 -9.8867 2.00000 44 -9.8101 2.00000 45 -9.8014 2.00000 46 -9.7809 2.00000 47 -9.7098 2.00000 48 -9.6342 2.00000 49 -9.5544 2.00000 50 -9.4986 2.00000 51 -9.3763 2.00000 52 -9.3374 2.00000 53 -9.2770 2.00000 54 -9.1787 2.00000 55 -9.1689 2.00000 56 -9.1079 2.00000 57 -8.8439 2.00000 58 -8.8077 2.00000 59 -8.7575 2.00000 60 -8.7077 2.00000 61 -8.6331 2.00000 62 -8.4829 2.00000 63 -8.3213 2.00000 64 -8.2555 2.00000 65 -8.2255 2.00000 66 -8.1446 2.00000 67 -8.0332 2.00000 68 -8.0240 2.00000 69 -7.8610 2.00000 70 -7.7918 2.00000 71 -7.7396 2.00000 72 -7.5561 2.00000 73 -7.4853 2.00000 74 -7.3961 2.00000 75 -7.3228 2.00000 76 -7.2446 2.00000 77 -7.2106 2.00000 78 -7.1282 2.00000 79 -7.0865 2.00000 80 -7.0124 2.00000 81 -6.8824 2.00000 82 -6.8443 2.00000 83 -6.7262 2.00000 84 -6.6655 2.00000 85 -6.2634 2.00000 86 -6.2467 2.00000 87 -6.0462 2.00001 88 -6.0319 2.00001 89 -5.8175 2.00328 90 -5.5592 2.06773 91 -5.5177 2.02996 92 -5.4677 1.89901 93 -0.9417 -0.00000 94 -0.7332 -0.00000 95 -0.5474 -0.00000 96 -0.4629 -0.00000 97 -0.2885 -0.00000 98 -0.2750 -0.00000 99 -0.1175 -0.00000 100 -0.0495 -0.00000 101 0.0340 0.00000 102 0.1942 0.00000 103 0.2162 0.00000 104 0.2416 0.00000 105 0.2928 0.00000 106 0.3487 0.00000 107 0.4054 0.00000 108 0.4300 0.00000 109 0.4704 0.00000 110 0.4806 0.00000 111 0.5289 0.00000 112 0.5800 0.00000 113 0.6066 0.00000 114 0.6623 0.00000 115 0.7105 0.00000 116 0.7148 0.00000 117 0.7436 0.00000 118 0.7724 0.00000 119 0.8148 0.00000 120 0.8343 0.00000 121 0.8480 0.00000 122 0.8805 0.00000 123 0.9165 0.00000 124 0.9232 0.00000 125 0.9952 0.00000 126 1.0144 0.00000 127 1.0613 0.00000 128 1.0691 0.00000 129 1.0901 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 10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004 13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005 -0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002 -0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441 -0.000 -0.001 8.448 0.005 -0.005 -18.665 -0.009 0.010 0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004 0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653 total augmentation occupancy for first ion, spin component: 1 7.265 -3.080 0.017 -0.192 -0.116 0.002 -0.030 -0.018 -3.080 1.331 -0.012 0.154 0.084 -0.001 0.017 0.010 0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006 -0.192 0.154 -0.005 1.599 -0.006 0.005 0.128 0.002 -0.116 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128 0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011 ------------------------ 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 3040.85723 5493.21901 6116.58950 998.07616 1052.83516 -875.95306 Hartree 5122.33525 7517.62940 8347.45702 769.47425 889.36233 -834.20400 E(xc) -724.04822 -723.58562 -724.06580 0.71171 0.40378 0.00960 Local -10144.07639-14973.33898-16468.36834 -1725.25896 -1929.18337 1722.47498 n-local -63.48552 -63.57891 -66.43076 0.24379 0.54801 1.10859 augment 10.07762 9.31635 11.91730 -2.12038 -0.59483 -0.49173 Kinetic 2734.24085 2716.55757 2758.73000 -41.21069 -13.21413 -12.96782 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3364371 -11.0184447 -11.4083338 -0.0841261 0.1569420 -0.0234325 in kB -2.0181092 -1.9615003 -2.0309082 -0.0149761 0.0279388 -0.0041714 external PRESSURE = -2.0035059 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 ----------------------------------------------------------------------------------------------- 0.869E+02 -.160E+02 0.116E+03 -.855E+02 0.158E+02 -.113E+03 -.134E+01 0.177E+00 -.336E+01 0.117E-04 0.768E-05 0.383E-04 -.275E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.764E+02 0.175E+01 -.245E+01 0.779E+00 -.729E-04 0.714E-05 0.140E-03 -.493E+02 0.116E+02 0.429E+02 0.470E+02 -.982E+01 -.425E+02 0.227E+01 -.180E+01 -.391E+00 -.116E-03 0.203E-04 -.248E-04 -.629E+02 -.884E+01 0.122E+03 0.618E+02 0.732E+01 -.119E+03 0.114E+01 0.152E+01 -.327E+01 -.866E-04 -.298E-04 0.360E-04 0.882E+02 0.403E+02 -.647E+02 -.852E+02 -.404E+02 0.638E+02 -.302E+01 0.135E+00 0.830E+00 -.139E-03 -.492E-04 0.783E-04 0.119E+03 0.875E+02 0.717E+02 -.116E+03 -.873E+02 -.708E+02 -.293E+01 -.218E+00 -.835E+00 -.976E-05 0.561E-04 0.758E-04 0.998E+01 0.213E+02 -.206E+01 -.637E+01 -.215E+02 0.201E+01 -.365E+01 0.153E+00 0.532E-01 -.171E-03 -.748E-04 0.658E-04 0.289E+01 -.246E+02 0.583E+02 -.233E+01 0.212E+02 -.591E+02 -.570E+00 0.337E+01 0.839E+00 -.282E-04 -.984E-04 -.596E-04 0.174E+03 -.127E+03 -.126E+02 -.176E+03 0.129E+03 0.132E+02 0.223E+01 -.205E+01 -.567E+00 -.251E-03 -.431E-03 0.340E-03 0.910E+02 0.758E+02 -.134E+03 -.913E+02 -.767E+02 0.137E+03 0.375E+00 0.869E+00 -.223E+01 -.670E-04 0.376E-03 -.426E-03 0.619E+02 0.183E+03 -.161E+02 -.613E+02 -.186E+03 0.155E+02 -.553E+00 0.234E+01 0.679E+00 -.210E-03 0.485E-03 0.801E-03 0.380E+01 0.360E+02 0.686E+01 -.605E+01 -.384E+02 -.709E+01 0.224E+01 0.230E+01 0.240E+00 -.664E-04 -.716E-04 0.799E-04 0.142E+02 0.503E+02 0.765E+02 -.167E+02 -.483E+02 -.774E+02 0.249E+01 -.198E+01 0.929E+00 -.743E-04 0.758E-06 0.119E-03 -.229E+03 0.134E+02 -.187E+02 0.232E+03 -.134E+02 0.195E+02 -.338E+01 -.254E-01 -.846E+00 -.171E-04 -.434E-03 -.197E-03 -.142E+02 -.738E+02 -.133E+03 0.134E+02 0.742E+02 0.135E+03 0.952E+00 -.448E+00 -.221E+01 -.585E-03 -.538E-04 0.585E-04 -.959E+01 -.175E+03 0.177E+02 0.879E+01 0.176E+03 -.186E+02 0.794E+00 -.159E+01 0.102E+01 -.262E-03 0.205E-03 -.398E-03 0.108E+03 -.186E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.152E+01 -.286E+02 -.977E-04 -.197E-03 0.101E-03 0.143E+03 -.419E+01 0.483E+02 -.142E+03 -.567E+01 -.594E+02 -.109E+01 0.987E+01 0.111E+02 -.257E-03 -.109E-03 0.382E-03 -.147E+02 -.250E+03 -.160E+03 -.144E+02 0.242E+03 0.178E+03 0.292E+02 0.798E+01 -.173E+02 0.596E-04 -.113E-03 -.115E-03 0.766E+02 -.232E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.119E+02 0.700E+01 -.927E-05 -.273E-03 0.123E-03 -.219E+03 0.142E+03 -.254E+03 0.237E+03 -.125E+03 0.283E+03 -.180E+02 -.173E+02 -.290E+02 -.108E-03 -.169E-03 0.176E-03 -.879E+02 -.568E+02 0.221E+02 0.756E+02 0.680E+02 -.283E+02 0.123E+02 -.111E+02 0.629E+01 -.206E-03 -.300E-03 -.994E-04 -.924E+02 0.252E+03 -.141E+03 0.968E+02 -.228E+03 0.166E+03 -.439E+01 -.246E+02 -.252E+02 -.103E-03 -.761E-05 0.189E-03 -.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.106E+02 -.143E+02 -.147E-03 0.742E-04 0.123E-03 0.128E+03 0.630E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.268E+00 0.153E+01 -.624E+00 -.398E-03 0.172E-03 0.372E-03 0.102E+03 0.131E+03 0.161E+03 -.997E+02 -.146E+03 -.159E+03 -.234E+01 0.151E+02 -.270E+01 -.155E-03 0.364E-03 0.391E-03 0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.212E+02 0.794E+02 -.335E+00 0.960E+01 -.933E+01 0.211E-03 -.416E-04 -.121E-03 -.108E+03 -.944E+02 -.408E+02 0.109E+03 0.953E+02 0.408E+02 -.628E+00 -.824E+00 -.104E+00 -.334E-03 -.344E-04 -.278E-03 -.819E+02 -.126E+03 0.177E+03 0.742E+02 0.139E+03 -.177E+03 0.767E+01 -.132E+02 -.429E+00 -.165E-03 0.567E-04 -.242E-03 -.172E+03 -.920E+02 -.125E+03 0.162E+03 0.959E+02 0.136E+03 0.102E+02 -.390E+01 -.110E+02 -.314E-04 -.123E-03 -.250E-03 0.194E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.115E+00 0.384E+01 0.360E+01 0.833E-05 0.133E-04 0.685E-05 0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.571E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.152E-04 -.224E-04 0.178E-04 -.394E+02 -.849E+02 -.285E+02 0.453E+02 0.903E+02 0.270E+02 -.581E+01 -.540E+01 0.144E+01 0.102E-04 -.554E-05 0.123E-04 0.209E+01 0.715E+02 0.270E+02 -.258E+01 -.756E+02 -.305E+02 0.483E+00 0.404E+01 0.351E+01 -.105E-04 -.173E-05 0.280E-04 0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.184E+01 0.179E+01 -.474E+01 -.286E-04 -.879E-05 0.631E-04 -.536E+02 0.151E+02 -.303E+02 0.588E+02 -.141E+02 0.310E+02 -.521E+01 -.102E+01 -.650E+00 0.108E-04 0.119E-05 0.401E-04 -.518E+02 -.340E+02 0.766E+01 0.565E+02 0.366E+02 -.768E+01 -.468E+01 -.261E+01 0.286E-01 -.381E-04 0.291E-05 -.108E-04 -.301E+00 0.333E+02 0.646E+02 0.124E+00 -.363E+02 -.690E+02 0.177E+00 0.300E+01 0.443E+01 -.227E-04 0.370E-05 -.230E-04 -.983E+01 0.346E+02 -.417E+02 0.100E+02 -.379E+02 0.460E+02 -.182E+00 0.337E+01 -.423E+01 -.265E-04 0.238E-05 0.130E-04 -.733E+02 -.913E+02 -.356E+02 0.797E+02 0.965E+02 0.372E+02 -.636E+01 -.511E+01 -.150E+01 0.590E-04 0.284E-04 0.107E-04 -.734E+02 -.475E+02 0.712E+02 0.806E+02 0.491E+02 -.751E+02 -.716E+01 -.161E+01 0.389E+01 0.681E-05 -.442E-04 0.102E-04 0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.314E+00 -.192E+01 -.241E+01 -.508E-04 -.913E-04 0.878E-05 0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 -.368E-04 -.416E-04 0.906E-04 0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.818E+00 0.299E+01 -.287E+00 0.393E-04 0.144E-03 -.514E-04 0.208E+01 -.337E+01 -.554E+02 -.635E+00 0.437E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 -.267E-04 0.779E-05 -.107E-03 -.185E+02 0.493E+02 -.138E+02 0.214E+02 -.502E+02 0.146E+02 -.284E+01 0.910E+00 -.778E+00 -.253E-04 0.510E-04 0.108E-03 0.394E+02 0.564E+02 -.505E+01 -.414E+02 -.586E+02 0.568E+01 0.204E+01 0.225E+01 -.629E+00 -.110E-04 0.924E-04 0.940E-04 -.354E+02 -.108E+02 0.613E+02 0.411E+02 0.141E+02 -.643E+02 -.567E+01 -.328E+01 0.300E+01 0.861E-04 0.942E-04 -.118E-04 0.832E+02 0.127E+01 0.624E+02 -.892E+02 0.123E+00 -.660E+02 0.602E+01 -.139E+01 0.365E+01 -.131E-03 0.686E-04 -.785E-05 0.333E+02 -.778E+02 -.370E+02 -.334E+02 0.845E+02 0.396E+02 0.691E-01 -.674E+01 -.262E+01 0.334E-04 -.276E-03 -.132E-03 0.833E+02 0.415E+01 0.468E+02 -.882E+02 -.504E+01 -.520E+02 0.487E+01 0.895E+00 0.523E+01 0.223E-03 0.421E-04 0.180E-03 0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.381E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.351E-04 0.156E-04 -.124E-04 -.824E+02 -.492E+01 0.437E+02 0.874E+02 0.543E+01 -.451E+02 -.506E+01 -.517E+00 0.143E+01 -.179E-04 -.310E-05 0.710E-05 -.309E+02 0.101E+03 -.195E+02 0.306E+02 -.109E+03 0.175E+02 0.278E+00 0.779E+01 0.200E+01 -.171E-04 0.836E-05 0.374E-04 0.412E+02 -.194E+02 0.295E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.381E-04 0.268E-05 0.912E-06 0.149E+02 -.950E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.202E+00 -.211E+01 -.495E+01 -.413E-04 -.139E-04 0.402E-04 0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.226E+00 -.241E-04 -.102E-04 0.309E-04 0.374E+02 0.753E+02 0.156E+02 -.389E+02 -.805E+02 -.159E+02 0.141E+01 0.519E+01 0.335E+00 0.665E-05 0.250E-04 0.184E-04 0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 -.997E-05 0.252E-04 0.305E-05 0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.223E+00 0.283E+02 0.304E+01 -.222E+01 -.387E+01 -.462E-05 0.154E-04 0.169E-04 -.220E+02 0.126E+03 -.137E+02 0.229E+02 -.134E+03 0.136E+02 -.840E+00 0.824E+01 0.101E+00 -.161E-04 0.333E-04 0.382E-04 0.161E+02 0.295E+02 0.111E+03 -.193E+02 -.303E+02 -.118E+03 0.315E+01 0.787E+00 0.763E+01 -.347E-04 0.788E-05 -.233E-04 -.562E+02 0.216E+02 -.397E+02 0.576E+02 -.228E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 0.610E-05 -.911E-04 -.437E-05 -.689E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.183E-01 0.237E+01 0.168E-04 -.311E-04 -.464E-04 0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.169E+01 -.255E+01 -.267E+00 -.115E-03 0.389E-04 -.917E-05 0.194E+01 0.145E+02 -.518E+02 -.298E+01 -.167E+02 0.537E+02 0.103E+01 0.219E+01 -.194E+01 -.104E-03 -.671E-04 0.347E-04 0.254E+02 -.327E+02 0.128E+01 -.284E+02 0.327E+02 -.104E+01 0.299E+01 0.101E-01 -.240E+00 -.637E-04 0.166E-04 -.381E-04 -.229E+02 -.640E+02 0.723E+00 0.239E+02 0.669E+02 -.190E+00 -.103E+01 -.285E+01 -.537E+00 -.426E-04 0.223E-04 -.547E-04 0.200E+02 0.332E+02 0.658E+02 -.235E+02 -.384E+02 -.690E+02 0.354E+01 0.531E+01 0.324E+01 -.302E-04 0.193E-04 -.282E-04 -.889E+02 -.246E+02 0.534E+02 0.955E+02 0.252E+02 -.560E+02 -.667E+01 -.605E+00 0.264E+01 -.456E-04 0.863E-06 -.189E-04 -.780E+02 0.420E+02 -.377E+02 0.826E+02 -.473E+02 0.396E+02 -.451E+01 0.525E+01 -.198E+01 0.177E-03 -.241E-03 0.498E-04 -.669E+02 -.726E+02 0.139E+02 0.705E+02 0.781E+02 -.167E+02 -.356E+01 -.556E+01 0.280E+01 0.133E-03 0.211E-03 -.149E-03 ----------------------------------------------------------------------------------------------- -.429E+02 0.222E+02 0.930E+02 0.185E-12 0.114E-12 -.309E-12 0.429E+02 -.222E+02 -.929E+02 -.410E-02 -.741E-03 0.171E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.58953 11.00449 6.33256 0.011905 0.002436 -0.001076 10.96675 8.82452 8.53010 0.008583 0.001298 0.000720 13.71655 10.69874 6.17487 0.012007 -0.000128 0.000592 17.67026 6.64805 4.64557 0.007084 0.005935 -0.004532 15.75052 7.48980 6.95046 0.008710 0.000868 -0.008713 15.36402 4.65416 4.02253 0.003608 0.004307 0.000717 10.01861 10.34436 7.99890 -0.043071 -0.009925 0.002319 12.24532 11.85023 6.26900 -0.011874 0.010153 0.004236 6.86147 10.01714 8.33794 -0.055574 -0.001401 0.013040 5.19007 8.35727 10.18687 0.003326 0.005501 -0.005102 6.73809 7.04297 7.84988 -0.002731 0.009409 -0.001660 17.52801 7.31803 6.40108 -0.014156 -0.040171 0.007224 17.19074 4.86680 4.37546 -0.010621 -0.000199 0.007510 19.51836 9.71613 6.90522 -0.012023 -0.027873 0.019750 19.24606 11.89123 8.96553 0.078342 0.018981 0.070029 18.33403 12.41077 6.12592 -0.008722 0.003743 0.098215 10.11618 11.54996 9.12777 -0.009211 -0.014118 0.001707 8.42967 9.90657 7.87843 0.089285 0.008823 -0.011039 12.29520 12.73425 7.69773 -0.006629 -0.003478 -0.003493 12.25502 12.87038 4.95366 -0.025203 0.000009 0.022464 18.38926 6.33797 7.42095 0.002653 -0.025176 -0.014355 18.20510 8.81936 6.47540 0.034906 0.045778 0.006117 17.64466 4.09459 5.79128 0.001625 -0.017705 -0.001847 18.08094 4.12472 3.17839 -0.006406 -0.008624 -0.026825 6.27145 8.44284 8.80977 0.004554 0.005315 -0.003812 6.77469 7.29379 6.14658 -0.023194 -0.003811 0.000624 3.76505 9.32421 10.08051 -0.009453 -0.014471 -0.013760 19.05215 11.33714 7.31128 -0.021776 0.005347 -0.074518 18.66929 12.02332 4.48357 -0.025773 -0.089309 -0.101201 20.83155 12.28845 9.51581 -0.094653 0.019380 -0.022781 10.57677 10.19553 5.58231 0.003326 -0.000209 0.001858 9.83991 11.74592 6.00275 -0.006690 0.000274 -0.001003 10.82880 12.19288 8.93124 0.014065 0.013562 -0.001995 10.86686 8.00464 7.80264 -0.002041 -0.002398 -0.000322 10.58726 8.46308 9.49774 -0.000970 -0.000065 0.002822 12.03836 9.04402 8.65373 -0.004352 -0.002677 0.000202 14.67126 11.24990 6.16495 -0.008768 0.000299 -0.000410 13.67389 10.08545 5.26119 -0.000419 0.005144 0.000438 13.74321 10.01628 7.03711 -0.006176 0.008824 -0.003645 13.05076 13.32311 7.85061 0.003866 0.009129 0.002646 13.10518 13.04193 4.52108 0.021080 0.008952 -0.014442 6.68769 10.93005 9.50830 0.002242 0.000070 -0.002338 6.09555 10.54845 7.17230 0.002234 0.000745 0.001775 4.80406 6.92302 10.31006 -0.000688 0.000502 0.001467 5.88175 8.84369 11.41504 0.004340 0.004673 0.004015 8.11585 6.60834 8.22287 -0.000501 -0.001108 -0.003524 5.74442 5.97430 8.15473 -0.000297 0.002123 -0.002713 7.56865 7.77034 5.72646 0.008510 0.008211 -0.007003 5.92028 7.50489 5.63558 0.010579 0.003442 0.004453 3.75946 10.27604 10.43583 0.003406 0.018592 0.004372 3.08450 9.20406 9.33420 0.007493 0.003142 0.009853 17.08794 7.28422 3.95675 0.001853 -0.000917 0.002785 18.73021 6.75146 4.35185 -0.003682 -0.002763 -0.000081 18.33989 5.39487 7.15823 0.004299 0.022299 0.007817 15.17978 8.14897 6.27993 0.002043 -0.009034 -0.000305 15.71231 7.92164 7.96209 -0.001301 -0.005036 0.002546 15.24607 6.51240 6.98545 0.001125 -0.010627 0.001534 15.08645 3.59149 3.95369 -0.000369 -0.006759 0.000281 15.08533 5.13708 3.07227 -0.007582 -0.002993 0.001384 14.75241 5.11131 4.81498 -0.000818 -0.003719 0.000604 17.73278 3.12812 5.75623 0.003135 0.016475 -0.001602 17.68660 4.04701 2.29593 0.009909 0.002918 0.022144 20.17932 9.14144 8.11562 -0.005025 0.002903 -0.014146 20.46904 9.70872 5.75513 0.000535 -0.001195 -0.006523 18.42123 13.13244 9.06343 -0.005598 0.006350 -0.007123 18.75546 10.83033 9.88946 -0.003308 -0.005256 -0.003885 16.84161 12.39768 6.24048 0.006005 0.000313 -0.001317 18.84496 13.78747 6.39449 0.001576 -0.002812 -0.005047 18.17342 11.25777 4.02922 0.025190 0.059533 0.026639 19.61601 12.09698 4.11788 0.004690 -0.002295 0.001112 21.47174 11.54391 9.77900 0.027457 -0.027479 0.008441 21.33932 13.06906 9.10543 0.004112 -0.002026 0.007684 ----------------------------------------------------------------------------------- total drift: 0.000572 0.021566 0.007499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5401037712 eV energy without entropy= -383.5796112065 energy(sigma->0) = -383.55327292 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.672 1.491 0.013 2.176 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.666 0.958 0.333 1.958 8 0.672 0.960 0.317 1.948 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.898 11 0.679 0.981 0.236 1.896 12 0.667 0.960 0.335 1.961 13 0.672 0.958 0.318 1.949 14 0.674 0.966 0.272 1.912 15 0.678 0.981 0.238 1.897 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.218 19 1.243 2.949 0.010 4.202 20 1.246 2.943 0.011 4.199 21 1.245 2.946 0.011 4.201 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.199 25 0.976 2.190 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.963 2.236 0.014 3.213 30 0.963 2.236 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 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 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 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 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508470. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 310.017 User time (sec): 305.243 System time (sec): 4.775 Elapsed time (sec): 310.171 Maximum memory used (kb): 2903824. Average memory used (kb): N/A Minor page faults: 260149 Major page faults: 0 Voluntary context switches: 4901