vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:50:01 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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.339 0.573 0.609- 33 0.98 7 1.65 18 0.283 0.490 0.526- 9 1.64 7 1.65 19 0.412 0.632 0.513- 40 0.97 8 1.68 20 0.410 0.639 0.330- 41 0.97 8 1.66 21 0.611 0.322 0.494- 54 0.98 12 1.66 22 0.605 0.446 0.431- 14 1.65 12 1.65 23 0.586 0.210 0.386- 61 0.97 13 1.68 24 0.601 0.211 0.212- 62 0.97 13 1.67 25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76 26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72 27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73 28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76 29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72 30 0.693 0.619 0.634- 72 1.01 71 1.01 15 1.72 31 0.354 0.505 0.372- 1 1.10 32 0.330 0.583 0.400- 1 1.10 33 0.363 0.605 0.596- 17 0.98 34 0.364 0.395 0.520- 2 1.10 35 0.355 0.418 0.633- 2 1.10 36 0.403 0.447 0.577- 2 1.10 37 0.491 0.558 0.411- 3 1.10 38 0.458 0.499 0.351- 3 1.10 39 0.460 0.496 0.469- 3 1.10 40 0.437 0.661 0.524- 19 0.97 41 0.439 0.647 0.302- 20 0.97 42 0.225 0.542 0.634- 9 1.49 43 0.205 0.523 0.478- 9 1.49 44 0.162 0.341 0.688- 10 1.49 45 0.198 0.437 0.761- 10 1.49 46 0.272 0.326 0.549- 11 1.49 47 0.193 0.294 0.544- 11 1.49 48 0.254 0.384 0.382- 26 1.02 49 0.199 0.370 0.376- 26 1.02 50 0.127 0.509 0.696- 27 1.02 51 0.105 0.455 0.622- 27 1.02 52 0.568 0.369 0.263- 4 1.10 53 0.623 0.342 0.290- 4 1.10 54 0.609 0.275 0.477- 21 0.98 55 0.504 0.412 0.419- 5 1.10 56 0.522 0.401 0.530- 5 1.10 57 0.506 0.330 0.465- 5 1.10 58 0.501 0.184 0.263- 6 1.10 59 0.501 0.262 0.205- 6 1.10 60 0.490 0.260 0.321- 6 1.10 61 0.589 0.161 0.384- 23 0.97 62 0.588 0.207 0.153- 24 0.97 63 0.671 0.462 0.541- 14 1.49 64 0.680 0.490 0.383- 14 1.49 65 0.612 0.662 0.604- 15 1.49 66 0.623 0.546 0.659- 15 1.49 67 0.560 0.625 0.416- 16 1.50 68 0.626 0.694 0.426- 16 1.49 69 0.604 0.568 0.268- 29 1.02 70 0.652 0.610 0.274- 29 1.02 71 0.714 0.582 0.652- 30 1.01 72 0.709 0.658 0.607- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.354807810 0.545426320 0.422460870 0.367398470 0.436463070 0.568892440 0.458976610 0.530211900 0.411909490 0.587178650 0.337265310 0.309432290 0.523262260 0.379242640 0.463103260 0.510333290 0.237553730 0.267921370 0.335724600 0.512412330 0.533466710 0.409977430 0.587675580 0.418227280 0.230509720 0.495990470 0.556133420 0.174833320 0.413003390 0.679462110 0.226445910 0.347263830 0.523600540 0.582419120 0.370720170 0.426461900 0.571223080 0.248203450 0.291549510 0.648761510 0.490646320 0.460071930 0.639733540 0.599424210 0.597513950 0.609326470 0.625398790 0.408233940 0.339030650 0.572639610 0.608726590 0.282798900 0.490363270 0.525536920 0.411649060 0.631946080 0.513358230 0.410332840 0.638555970 0.330453120 0.611082830 0.321705410 0.494472380 0.605009210 0.445799430 0.431397010 0.586491020 0.209501030 0.385782730 0.600902620 0.211234920 0.211624920 0.210862820 0.417300250 0.587590700 0.227680240 0.359612510 0.409990840 0.127300370 0.461302110 0.672299130 0.633221760 0.571686200 0.487108060 0.620395640 0.606222290 0.298431460 0.692584140 0.619220130 0.633836800 0.354352770 0.505006550 0.372407980 0.329873290 0.582560250 0.400435660 0.362791040 0.604839910 0.595684310 0.364066470 0.395457330 0.520402930 0.354723580 0.418391920 0.633389670 0.403118560 0.447436590 0.577168620 0.490843260 0.557639700 0.411248130 0.457603930 0.499471060 0.351049810 0.459943010 0.496084230 0.469316020 0.436879430 0.661303580 0.523604420 0.438705810 0.647271290 0.301704850 0.224736060 0.541696760 0.634127590 0.205002410 0.522612270 0.478429690 0.161957390 0.341293280 0.687592430 0.197874050 0.437349640 0.761337280 0.272375710 0.325635600 0.548529080 0.193323270 0.293905890 0.543941810 0.254104520 0.383682390 0.382106050 0.199207380 0.370365280 0.376045640 0.127133930 0.508910390 0.696020950 0.104648510 0.455369510 0.622494960 0.567747940 0.369014960 0.263466680 0.622508270 0.342386560 0.289843290 0.609475950 0.274595530 0.476948540 0.504221200 0.412111070 0.418521150 0.521930670 0.400924490 0.530467000 0.506374110 0.330475160 0.465447800 0.500998390 0.184443490 0.263268460 0.501064850 0.261695410 0.204548350 0.489900880 0.260427390 0.320661940 0.589198360 0.161163260 0.383537350 0.587723830 0.207155330 0.152900310 0.670780730 0.461893960 0.540762620 0.680468700 0.490275210 0.383441110 0.612208750 0.661507440 0.604162940 0.623366520 0.546413430 0.659240900 0.559584980 0.624588980 0.415751860 0.626326370 0.694256550 0.426185920 0.604051280 0.567592010 0.268395710 0.652117600 0.609674840 0.274152100 0.713831400 0.582068710 0.651625970 0.709432930 0.658188430 0.606668580 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) 0.35480781 0.54542632 0.42246087 0.36739847 0.43646307 0.56889244 0.45897661 0.53021190 0.41190949 0.58717865 0.33726531 0.30943229 0.52326226 0.37924264 0.46310326 0.51033329 0.23755373 0.26792137 0.33572460 0.51241233 0.53346671 0.40997743 0.58767558 0.41822728 0.23050972 0.49599047 0.55613342 0.17483332 0.41300339 0.67946211 0.22644591 0.34726383 0.52360054 0.58241912 0.37072017 0.42646190 0.57122308 0.24820345 0.29154951 0.64876151 0.49064632 0.46007193 0.63973354 0.59942421 0.59751395 0.60932647 0.62539879 0.40823394 0.33903065 0.57263961 0.60872659 0.28279890 0.49036327 0.52553692 0.41164906 0.63194608 0.51335823 0.41033284 0.63855597 0.33045312 0.61108283 0.32170541 0.49447238 0.60500921 0.44579943 0.43139701 0.58649102 0.20950103 0.38578273 0.60090262 0.21123492 0.21162492 0.21086282 0.41730025 0.58759070 0.22768024 0.35961251 0.40999084 0.12730037 0.46130211 0.67229913 0.63322176 0.57168620 0.48710806 0.62039564 0.60622229 0.29843146 0.69258414 0.61922013 0.63383680 0.35435277 0.50500655 0.37240798 0.32987329 0.58256025 0.40043566 0.36279104 0.60483991 0.59568431 0.36406647 0.39545733 0.52040293 0.35472358 0.41839192 0.63338967 0.40311856 0.44743659 0.57716862 0.49084326 0.55763970 0.41124813 0.45760393 0.49947106 0.35104981 0.45994301 0.49608423 0.46931602 0.43687943 0.66130358 0.52360442 0.43870581 0.64727129 0.30170485 0.22473606 0.54169676 0.63412759 0.20500241 0.52261227 0.47842969 0.16195739 0.34129328 0.68759243 0.19787405 0.43734964 0.76133728 0.27237571 0.32563560 0.54852908 0.19332327 0.29390589 0.54394181 0.25410452 0.38368239 0.38210605 0.19920738 0.37036528 0.37604564 0.12713393 0.50891039 0.69602095 0.10464851 0.45536951 0.62249496 0.56774794 0.36901496 0.26346668 0.62250827 0.34238656 0.28984329 0.60947595 0.27459553 0.47694854 0.50422120 0.41211107 0.41852115 0.52193067 0.40092449 0.53046700 0.50637411 0.33047516 0.46544780 0.50099839 0.18444349 0.26326846 0.50106485 0.26169541 0.20454835 0.48990088 0.26042739 0.32066194 0.58919836 0.16116326 0.38353735 0.58772383 0.20715533 0.15290031 0.67078073 0.46189396 0.54076262 0.68046870 0.49027521 0.38344111 0.61220875 0.66150744 0.60416294 0.62336652 0.54641343 0.65924090 0.55958498 0.62458898 0.41575186 0.62632637 0.69425655 0.42618592 0.60405128 0.56759201 0.26839571 0.65211760 0.60967484 0.27415210 0.71383140 0.58206871 0.65162597 0.70943293 0.65818843 0.60666858 position of ions in cartesian coordinates (Angst): 10.64423430 10.90852640 6.33691305 11.02195410 8.72926140 8.53338660 13.76929830 10.60423800 6.17864235 17.61535950 6.74530620 4.64148435 15.69786780 7.58485280 6.94654890 15.30999870 4.75107460 4.01882055 10.07173800 10.24824660 8.00200065 12.29932290 11.75351160 6.27340920 6.91529160 9.91980940 8.34200130 5.24499960 8.26006780 10.19193165 6.79337730 6.94527660 7.85400810 17.47257360 7.41440340 6.39692850 17.13669240 4.96406900 4.37324265 19.46284530 9.81292640 6.90107895 19.19200620 11.98848420 8.96270925 18.27979410 12.50797580 6.12350910 10.17091950 11.45279220 9.13089885 8.48396700 9.80726540 7.88305380 12.34947180 12.63892160 7.70037345 12.30998520 12.77111940 4.95679680 18.33248490 6.43410820 7.41708570 18.15027630 8.91598860 6.47095515 17.59473060 4.19002060 5.78674095 18.02707860 4.22469840 3.17437380 6.32588460 8.34600500 8.81386050 6.83040720 7.19225020 6.14986260 3.81901110 9.22604220 10.08448695 18.99665280 11.43372400 7.30662090 18.61186920 12.12444580 4.47647190 20.77752420 12.38440260 9.50755200 10.63058310 10.10013100 5.58611970 9.89619870 11.65120500 6.00653490 10.88373120 12.09679820 8.93526465 10.92199410 7.90914660 7.80604395 10.64170740 8.36783840 9.50084505 12.09355680 8.94873180 8.65752930 14.72529780 11.15279400 6.16872195 13.72811790 9.98942120 5.26574715 13.79829030 9.92168460 7.03974030 13.10638290 13.22607160 7.85406630 13.16117430 12.94542580 4.52557275 6.74208180 10.83393520 9.51191385 6.15007230 10.45224540 7.17644535 4.85872170 6.82586560 10.31388645 5.93622150 8.74699280 11.42005920 8.17127130 6.51271200 8.22793620 5.79969810 5.87811780 8.15912715 7.62313560 7.67364780 5.73159075 5.97622140 7.40730560 5.64068460 3.81401790 10.17820780 10.44031425 3.13945530 9.10739020 9.33742440 17.03243820 7.38029920 3.95200020 18.67524810 6.84773120 4.34764935 18.28427850 5.49191060 7.15422810 15.12663600 8.24222140 6.27781725 15.65792010 8.01848980 7.95700500 15.19122330 6.60950320 6.98171700 15.02995170 3.68886980 3.94902690 15.03194550 5.23390820 3.06822525 14.69702640 5.20854780 4.80992910 17.67595080 3.22326520 5.75306025 17.63171490 4.14310660 2.29350465 20.12342190 9.23787920 8.11143930 20.41406100 9.80550420 5.75161665 18.36626250 13.23014880 9.06244410 18.70099560 10.92826860 9.88861350 16.78754940 12.49177960 6.23627790 18.78979110 13.88513100 6.39278880 18.12153840 11.35184020 4.02593565 19.56352800 12.19349680 4.11228150 21.41494200 11.64137420 9.77438955 21.28298790 13.16376860 9.10002870 -------------------------------------------------------------------------------------------------------- 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 1508443. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7965. 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 2376 Maximum index for augmentation-charges 4251 (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) : 0.1619054E+04 (-0.4228110E+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 = 14855.00897168 -Hartree energ DENC = -20372.87783055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76673968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01811996 eigenvalues EBANDS = -932.67602165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1619.05369139 eV energy without entropy = 1619.07181135 energy(sigma->0) = 1619.05973138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320990E+04 (-0.1241991E+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 = 14855.00897168 -Hartree energ DENC = -20372.87783055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76673968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04805007 eigenvalues EBANDS = -2253.73187151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 298.06401156 eV energy without entropy = 298.01596149 energy(sigma->0) = 298.04799487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6521905E+03 (-0.6486273E+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 = 14855.00897168 -Hartree energ DENC = -20372.87783055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76673968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01903934 eigenvalues EBANDS = -2905.89334564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.12647329 eV energy without entropy = -354.14551263 energy(sigma->0) = -354.13281974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7913995E+02 (-0.7879960E+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 = 14855.00897168 -Hartree energ DENC = -20372.87783055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76673968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03036805 eigenvalues EBANDS = -2985.04462537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26642432 eV energy without entropy = -433.29679237 energy(sigma->0) = -433.27654700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1845149E+01 (-0.1842880E+01) number of electron 184.0000008 magnetization augmentation part 8.2946475 magnetization Broyden mixing: rms(total) = 0.42669E+01 rms(broyden)= 0.42643E+01 rms(prec ) = 0.44271E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -20372.87783055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76673968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03056721 eigenvalues EBANDS = -2986.88997388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11157368 eV energy without entropy = -435.14214088 energy(sigma->0) = -435.12176274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4604100E+02 (-0.1504931E+02) number of electron 184.0000005 magnetization augmentation part 6.3962512 magnetization Broyden mixing: rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01 rms(prec ) = 0.21214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -20799.66771368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12073378 PAW double counting = 10130.16253927 -9984.67915461 entropy T*S EENTRO = 0.04382042 eigenvalues EBANDS = -2534.30147836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.07057591 eV energy without entropy = -389.11439633 energy(sigma->0) = -389.08518271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3502181E+01 (-0.1240649E+01) number of electron 184.0000004 magnetization augmentation part 6.1025369 magnetization Broyden mixing: rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01 rms(prec ) = 0.10676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -20939.53819475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31591796 PAW double counting = 15036.11386761 -14891.35054125 entropy T*S EENTRO = 0.04533543 eigenvalues EBANDS = -2398.40545753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56839525 eV energy without entropy = -385.61373068 energy(sigma->0) = -385.58350706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1432067E+01 (-0.2620005E+00) number of electron 184.0000004 magnetization augmentation part 6.1984991 magnetization Broyden mixing: rms(total) = 0.42913E+00 rms(broyden)= 0.42906E+00 rms(prec ) = 0.44757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.2635 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21010.08444181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31015687 PAW double counting = 17270.77743836 -17126.22604379 entropy T*S EENTRO = 0.01819664 eigenvalues EBANDS = -2330.18231223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13632867 eV energy without entropy = -384.15452531 energy(sigma->0) = -384.14239422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5755380E+00 (-0.6138546E-01) number of electron 184.0000004 magnetization augmentation part 6.1695313 magnetization Broyden mixing: rms(total) = 0.10246E+00 rms(broyden)= 0.10237E+00 rms(prec ) = 0.12195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 2.2703 1.0400 1.0400 1.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21090.10159755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47742941 PAW double counting = 18939.36055542 -18795.10996875 entropy T*S EENTRO = 0.03665495 eigenvalues EBANDS = -2253.47454143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56079068 eV energy without entropy = -383.59744562 energy(sigma->0) = -383.57300899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4400683E-01 (-0.3898684E-01) number of electron 184.0000004 magnetization augmentation part 6.1556226 magnetization Broyden mixing: rms(total) = 0.11623E+00 rms(broyden)= 0.11595E+00 rms(prec ) = 0.13360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1972 2.2727 1.2952 1.0123 1.0123 0.3936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21113.05530928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10700794 PAW double counting = 19014.48394028 -18870.18380365 entropy T*S EENTRO = 0.03902283 eigenvalues EBANDS = -2231.15831926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51678385 eV energy without entropy = -383.55580668 energy(sigma->0) = -383.52979146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2388206E-01 (-0.1801569E-01) number of electron 184.0000004 magnetization augmentation part 6.1553162 magnetization Broyden mixing: rms(total) = 0.74276E-01 rms(broyden)= 0.73979E-01 rms(prec ) = 0.87931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1045 2.2724 1.3143 0.9674 0.9674 0.7815 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21116.74364332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17936590 PAW double counting = 19016.84913805 -18872.53265124 entropy T*S EENTRO = 0.04300701 eigenvalues EBANDS = -2227.53879547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49290179 eV energy without entropy = -383.53590880 energy(sigma->0) = -383.50723746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.9155873E-02 (-0.5579210E-02) number of electron 184.0000004 magnetization augmentation part 6.1554007 magnetization Broyden mixing: rms(total) = 0.56450E-01 rms(broyden)= 0.56365E-01 rms(prec ) = 0.70879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 2.1413 2.1413 1.1008 1.1008 0.6921 0.6921 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21124.21766205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32235666 PAW double counting = 19018.08130154 -18873.73548669 entropy T*S EENTRO = 0.04231136 eigenvalues EBANDS = -2220.22724402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48374592 eV energy without entropy = -383.52605728 energy(sigma->0) = -383.49784971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1470352E-01 (-0.1072533E-01) number of electron 184.0000004 magnetization augmentation part 6.1559683 magnetization Broyden mixing: rms(total) = 0.59909E-01 rms(broyden)= 0.59678E-01 rms(prec ) = 0.70201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 2.3533 2.3533 1.1238 1.1238 0.8510 0.8510 0.3564 0.3564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21142.76784371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63378334 PAW double counting = 18985.88862368 -18841.47283940 entropy T*S EENTRO = 0.04220551 eigenvalues EBANDS = -2202.04364910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46904240 eV energy without entropy = -383.51124792 energy(sigma->0) = -383.48311091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.8010985E-02 (-0.5100603E-02) number of electron 184.0000004 magnetization augmentation part 6.1540131 magnetization Broyden mixing: rms(total) = 0.22013E-01 rms(broyden)= 0.21800E-01 rms(prec ) = 0.32377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 2.7026 2.7026 1.0545 1.0545 0.9031 0.9031 0.6580 0.4350 0.3281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21153.29439592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83454870 PAW double counting = 18987.79023330 -18843.35601533 entropy T*S EENTRO = 0.04111493 eigenvalues EBANDS = -2191.72719439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46103142 eV energy without entropy = -383.50214635 energy(sigma->0) = -383.47473639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2131262E-02 (-0.8249914E-03) number of electron 184.0000004 magnetization augmentation part 6.1518391 magnetization Broyden mixing: rms(total) = 0.19027E-01 rms(broyden)= 0.18995E-01 rms(prec ) = 0.25751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 3.0695 2.5363 1.0523 1.0523 1.1466 1.1466 0.9965 0.4734 0.4734 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21165.05936457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02416218 PAW double counting = 18972.26427974 -18827.80866273 entropy T*S EENTRO = 0.04095310 eigenvalues EBANDS = -2180.17520769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46316268 eV energy without entropy = -383.50411578 energy(sigma->0) = -383.47681371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1018387E-01 (-0.3913260E-03) number of electron 184.0000004 magnetization augmentation part 6.1506248 magnetization Broyden mixing: rms(total) = 0.14625E-01 rms(broyden)= 0.14620E-01 rms(prec ) = 0.19804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 3.5777 2.5061 1.4184 1.4184 1.0356 1.0356 1.0347 0.9446 0.4951 0.4951 0.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21172.41688887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09544025 PAW double counting = 18959.95673885 -18815.49595937 entropy T*S EENTRO = 0.04036718 eigenvalues EBANDS = -2172.90372187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47334655 eV energy without entropy = -383.51371373 energy(sigma->0) = -383.48680227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1400999E-01 (-0.3538111E-03) number of electron 184.0000004 magnetization augmentation part 6.1498218 magnetization Broyden mixing: rms(total) = 0.73482E-02 rms(broyden)= 0.73304E-02 rms(prec ) = 0.10592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 4.5023 2.4978 2.2960 0.9952 0.9952 1.1137 1.0825 1.0825 0.8783 0.4902 0.4902 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21181.62369703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16943646 PAW double counting = 18943.38124677 -18798.91585393 entropy T*S EENTRO = 0.04018923 eigenvalues EBANDS = -2163.78935531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48735654 eV energy without entropy = -383.52754577 energy(sigma->0) = -383.50075295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8723656E-02 (-0.2295302E-03) number of electron 184.0000004 magnetization augmentation part 6.1493857 magnetization Broyden mixing: rms(total) = 0.77002E-02 rms(broyden)= 0.76885E-02 rms(prec ) = 0.91580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 4.6898 2.4209 2.4135 1.1155 1.1155 1.1231 1.1231 1.0535 0.8127 0.8127 0.4856 0.4856 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21186.59705894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20182338 PAW double counting = 18938.04170376 -18793.57586029 entropy T*S EENTRO = 0.03976607 eigenvalues EBANDS = -2158.85713145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49608019 eV energy without entropy = -383.53584626 energy(sigma->0) = -383.50933555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7422040E-02 (-0.7327029E-04) number of electron 184.0000004 magnetization augmentation part 6.1494979 magnetization Broyden mixing: rms(total) = 0.60094E-02 rms(broyden)= 0.60047E-02 rms(prec ) = 0.71656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 5.3728 2.5433 2.5433 1.4234 1.4234 1.1119 1.1119 1.1178 0.8974 0.8974 0.8297 0.4880 0.4880 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21188.18206940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20012387 PAW double counting = 18941.89538827 -18797.42906750 entropy T*S EENTRO = 0.03982635 eigenvalues EBANDS = -2157.27838109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50350223 eV energy without entropy = -383.54332858 energy(sigma->0) = -383.51677768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7322604E-02 (-0.4823160E-04) number of electron 184.0000004 magnetization augmentation part 6.1495327 magnetization Broyden mixing: rms(total) = 0.34601E-02 rms(broyden)= 0.34590E-02 rms(prec ) = 0.42309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 6.6366 2.9166 2.2641 2.0888 1.2315 1.2315 1.1062 1.1062 0.8707 0.8707 0.9271 0.9271 0.4875 0.4875 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21190.05761396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20036041 PAW double counting = 18946.58675920 -18802.11923488 entropy T*S EENTRO = 0.03981132 eigenvalues EBANDS = -2155.41158420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51082484 eV energy without entropy = -383.55063616 energy(sigma->0) = -383.52409528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4290898E-02 (-0.2079846E-04) number of electron 184.0000004 magnetization augmentation part 6.1497483 magnetization Broyden mixing: rms(total) = 0.22343E-02 rms(broyden)= 0.22283E-02 rms(prec ) = 0.26689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 6.8765 3.1046 2.3231 2.0751 1.2737 1.2737 1.1811 1.1811 0.9196 0.9196 0.9722 0.9722 0.8482 0.4874 0.4874 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21190.91704040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19353063 PAW double counting = 18946.24136096 -18801.77210210 entropy T*S EENTRO = 0.03982902 eigenvalues EBANDS = -2154.55137112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51511573 eV energy without entropy = -383.55494476 energy(sigma->0) = -383.52839208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2612359E-02 (-0.1544129E-04) number of electron 184.0000004 magnetization augmentation part 6.1495870 magnetization Broyden mixing: rms(total) = 0.14870E-02 rms(broyden)= 0.14826E-02 rms(prec ) = 0.18057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6251 7.3711 3.5431 2.2520 2.2520 1.4508 1.4508 1.1947 1.1947 1.0348 1.0348 0.8827 0.8827 0.9396 0.8448 0.4874 0.4874 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.12226982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19061604 PAW double counting = 18947.60068638 -18803.13176686 entropy T*S EENTRO = 0.03977752 eigenvalues EBANDS = -2154.34544864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51772809 eV energy without entropy = -383.55750561 energy(sigma->0) = -383.53098727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1807171E-02 (-0.8016173E-05) number of electron 184.0000004 magnetization augmentation part 6.1494230 magnetization Broyden mixing: rms(total) = 0.86769E-03 rms(broyden)= 0.86724E-03 rms(prec ) = 0.10797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6447 7.7348 3.9193 2.3025 2.3025 1.4027 1.4027 1.2912 1.2912 0.9146 0.9146 1.0513 1.0513 0.9295 0.9295 0.8701 0.4874 0.4874 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.28411216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18752135 PAW double counting = 18948.10394644 -18803.63516262 entropy T*S EENTRO = 0.03977651 eigenvalues EBANDS = -2154.18218207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51953526 eV energy without entropy = -383.55931178 energy(sigma->0) = -383.53279410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.9221738E-03 (-0.3798506E-05) number of electron 184.0000004 magnetization augmentation part 6.1494521 magnetization Broyden mixing: rms(total) = 0.71013E-03 rms(broyden)= 0.70959E-03 rms(prec ) = 0.84292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6964 8.0969 4.3529 2.4106 2.4106 1.7526 1.4452 1.4452 1.2241 1.2241 1.0407 1.0407 0.8848 0.8848 0.9391 0.9391 0.8431 0.4874 0.4874 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.31339699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18523276 PAW double counting = 18948.20912676 -18803.74022071 entropy T*S EENTRO = 0.03974790 eigenvalues EBANDS = -2154.15162444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52045744 eV energy without entropy = -383.56020534 energy(sigma->0) = -383.53370674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5609418E-03 (-0.2592313E-05) number of electron 184.0000004 magnetization augmentation part 6.1494997 magnetization Broyden mixing: rms(total) = 0.46409E-03 rms(broyden)= 0.46231E-03 rms(prec ) = 0.54363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7313 8.4780 4.8627 2.6233 2.6233 1.4628 1.4628 1.4877 1.4877 0.9101 0.9101 1.0288 1.0288 1.1303 1.1303 1.0923 0.3227 0.4874 0.4874 0.8296 0.7802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.31172647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18415144 PAW double counting = 18948.36597581 -18803.89701934 entropy T*S EENTRO = 0.03976772 eigenvalues EBANDS = -2154.15284483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52101838 eV energy without entropy = -383.56078610 energy(sigma->0) = -383.53427429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2388594E-03 (-0.9942114E-06) number of electron 184.0000004 magnetization augmentation part 6.1494853 magnetization Broyden mixing: rms(total) = 0.43508E-03 rms(broyden)= 0.43494E-03 rms(prec ) = 0.48209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7648 8.5909 5.2521 2.8926 2.5946 2.1066 1.5477 1.5477 1.2838 1.1801 1.1801 1.0754 1.0754 0.8933 0.8933 0.3227 0.4874 0.4874 0.9761 0.9761 0.8908 0.8071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.31887323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18391019 PAW double counting = 18948.18226604 -18803.71334009 entropy T*S EENTRO = 0.03976713 eigenvalues EBANDS = -2154.14566455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52125724 eV energy without entropy = -383.56102437 energy(sigma->0) = -383.53451295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1140735E-03 (-0.6384441E-06) number of electron 184.0000004 magnetization augmentation part 6.1494431 magnetization Broyden mixing: rms(total) = 0.20620E-03 rms(broyden)= 0.20561E-03 rms(prec ) = 0.24343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7396 8.5972 5.4354 2.8413 2.6055 1.7547 1.7547 1.5429 1.5429 1.0672 1.0672 1.1925 1.0990 1.0990 0.9012 0.9012 0.3227 0.4874 0.4874 0.9645 0.8885 0.8885 0.8298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.31921050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18404853 PAW double counting = 18947.92939820 -18803.46060124 entropy T*S EENTRO = 0.03975393 eigenvalues EBANDS = -2154.14543751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52137131 eV energy without entropy = -383.56112524 energy(sigma->0) = -383.53462262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3483315E-04 (-0.1885126E-06) number of electron 184.0000004 magnetization augmentation part 6.1494415 magnetization Broyden mixing: rms(total) = 0.19078E-03 rms(broyden)= 0.19068E-03 rms(prec ) = 0.21819E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7513 8.6798 5.5461 2.9994 2.4763 2.1063 2.1063 1.4454 1.4454 1.2014 1.2014 1.2798 0.3227 0.8938 0.8938 0.4874 0.4874 1.0619 1.0619 1.0027 1.0027 0.8882 0.8882 0.8025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.31880573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18396810 PAW double counting = 18947.91076466 -18803.44196956 entropy T*S EENTRO = 0.03974937 eigenvalues EBANDS = -2154.14579027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52140615 eV energy without entropy = -383.56115552 energy(sigma->0) = -383.53465594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.4574261E-04 (-0.1609686E-06) number of electron 184.0000004 magnetization augmentation part 6.1494486 magnetization Broyden mixing: rms(total) = 0.12011E-03 rms(broyden)= 0.11969E-03 rms(prec ) = 0.13969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7912 8.8516 5.7787 3.4811 2.4735 2.4735 1.8318 1.5173 1.5173 1.5155 1.5155 1.1042 1.1042 0.8975 0.8975 1.0729 1.0729 0.3227 0.4874 0.4874 0.9831 0.9831 0.9435 0.8452 0.8306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.32225828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18404418 PAW double counting = 18947.81222347 -18803.34343497 entropy T*S EENTRO = 0.03974767 eigenvalues EBANDS = -2154.14245124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52145189 eV energy without entropy = -383.56119956 energy(sigma->0) = -383.53470111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3221816E-04 (-0.1810454E-06) number of electron 184.0000004 magnetization augmentation part 6.1494698 magnetization Broyden mixing: rms(total) = 0.14392E-03 rms(broyden)= 0.14383E-03 rms(prec ) = 0.15416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7799 8.9132 5.9261 3.7568 2.4215 2.4215 1.7889 1.7889 1.3379 1.3379 1.2933 1.2933 1.4123 0.3227 0.8956 0.8956 0.4874 0.4874 1.0125 1.0125 1.0326 1.0326 0.9692 0.9692 0.8855 0.8032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.31983311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18393674 PAW double counting = 18947.64539356 -18803.17657592 entropy T*S EENTRO = 0.03974207 eigenvalues EBANDS = -2154.14482472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52148411 eV energy without entropy = -383.56122618 energy(sigma->0) = -383.53473146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6164859E-05 (-0.5586571E-07) number of electron 184.0000004 magnetization augmentation part 6.1494698 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.00897168 -Hartree energ DENC = -21191.31970982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18406867 PAW double counting = 18947.70130077 -18803.23248533 entropy T*S EENTRO = 0.03974031 eigenvalues EBANDS = -2154.14508213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52149027 eV energy without entropy = -383.56123058 energy(sigma->0) = -383.53473704 -------------------------------------------------------------------------------------------------------- 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 -57.6057 2 -57.5266 3 -57.9090 4 -57.7064 5 -57.6108 6 -58.0348 7 -93.1763 8 -93.4649 9 -93.2827 10 -93.0035 11 -92.9565 12 -93.2409 13 -93.6013 14 -93.2945 15 -93.0321 16 -93.1727 17 -79.4803 18 -79.9177 19 -80.4048 20 -80.1557 21 -79.5606 22 -79.9281 23 -80.5162 24 -80.2915 25 -72.1669 26 -72.3489 27 -72.4941 28 -72.1555 29 -72.6445 30 -72.3836 31 -41.7116 32 -41.6334 33 -43.5338 34 -41.3374 35 -41.2838 36 -41.3677 37 -41.7119 38 -41.7558 39 -41.6921 40 -44.7555 41 -44.5755 42 -40.0389 43 -39.9396 44 -40.0061 45 -40.0043 46 -39.9131 47 -39.9962 48 -43.0598 49 -43.0769 50 -43.1892 51 -43.2045 52 -41.8341 53 -41.7369 54 -43.6394 55 -41.4717 56 -41.4117 57 -41.4793 58 -41.8177 59 -41.8706 60 -41.8052 61 -44.8262 62 -44.7296 63 -40.0593 64 -40.0228 65 -40.0953 66 -40.0614 67 -40.1392 68 -40.1531 69 -43.3156 70 -43.2831 71 -43.1407 72 -43.1574 E-fermi : -5.3413 XC(G=0): -1.0394 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0757 2.00000 2 -24.9180 2.00000 3 -24.5112 2.00000 4 -24.4102 2.00000 5 -24.2649 2.00000 6 -24.2111 2.00000 7 -23.7370 2.00000 8 -23.6879 2.00000 9 -20.8117 2.00000 10 -20.6778 2.00000 11 -20.5609 2.00000 12 -20.4934 2.00000 13 -19.8052 2.00000 14 -19.7257 2.00000 15 -17.3356 2.00000 16 -17.2341 2.00000 17 -16.8526 2.00000 18 -16.7371 2.00000 19 -16.4436 2.00000 20 -16.3460 2.00000 21 -13.7517 2.00000 22 -13.7351 2.00000 23 -13.4696 2.00000 24 -13.3329 2.00000 25 -13.0168 2.00000 26 -12.9676 2.00000 27 -12.5486 2.00000 28 -12.4158 2.00000 29 -12.4123 2.00000 30 -12.3338 2.00000 31 -11.8280 2.00000 32 -11.7597 2.00000 33 -11.6938 2.00000 34 -11.6054 2.00000 35 -11.5502 2.00000 36 -11.4686 2.00000 37 -10.7273 2.00000 38 -10.6327 2.00000 39 -10.3239 2.00000 40 -10.2473 2.00000 41 -10.0535 2.00000 42 -9.9897 2.00000 43 -9.8867 2.00000 44 -9.8157 2.00000 45 -9.8064 2.00000 46 -9.7874 2.00000 47 -9.7165 2.00000 48 -9.6443 2.00000 49 -9.5455 2.00000 50 -9.5016 2.00000 51 -9.3814 2.00000 52 -9.3412 2.00000 53 -9.2673 2.00000 54 -9.1795 2.00000 55 -9.1671 2.00000 56 -9.1079 2.00000 57 -8.8471 2.00000 58 -8.8088 2.00000 59 -8.7581 2.00000 60 -8.7027 2.00000 61 -8.6385 2.00000 62 -8.4851 2.00000 63 -8.3216 2.00000 64 -8.2579 2.00000 65 -8.2292 2.00000 66 -8.1459 2.00000 67 -8.0335 2.00000 68 -8.0158 2.00000 69 -7.8585 2.00000 70 -7.7921 2.00000 71 -7.7427 2.00000 72 -7.5616 2.00000 73 -7.4848 2.00000 74 -7.4016 2.00000 75 -7.3247 2.00000 76 -7.2541 2.00000 77 -7.2106 2.00000 78 -7.1336 2.00000 79 -7.0764 2.00000 80 -7.0181 2.00000 81 -6.8849 2.00000 82 -6.8460 2.00000 83 -6.7310 2.00000 84 -6.6594 2.00000 85 -6.2678 2.00000 86 -6.2556 2.00000 87 -6.0467 2.00001 88 -6.0312 2.00001 89 -5.8196 2.00371 90 -5.5687 2.06824 91 -5.5261 2.03063 92 -5.4752 1.89740 93 -0.9425 -0.00000 94 -0.7235 -0.00000 95 -0.5556 -0.00000 96 -0.4667 -0.00000 97 -0.2907 -0.00000 98 -0.2743 -0.00000 99 -0.1140 -0.00000 100 -0.0426 -0.00000 101 0.0354 0.00000 102 0.1910 0.00000 103 0.2141 0.00000 104 0.2404 0.00000 105 0.2908 0.00000 106 0.3491 0.00000 107 0.4081 0.00000 108 0.4269 0.00000 109 0.4744 0.00000 110 0.4877 0.00000 111 0.5297 0.00000 112 0.5763 0.00000 113 0.6097 0.00000 114 0.6630 0.00000 115 0.7096 0.00000 116 0.7137 0.00000 117 0.7438 0.00000 118 0.7731 0.00000 119 0.8183 0.00000 120 0.8359 0.00000 121 0.8502 0.00000 122 0.8833 0.00000 123 0.9150 0.00000 124 0.9235 0.00000 125 0.9942 0.00000 126 1.0157 0.00000 127 1.0577 0.00000 128 1.0671 0.00000 129 1.0905 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 8.447 0.004 -0.005 -0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002 -0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441 -0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010 0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004 0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652 total augmentation occupancy for first ion, spin component: 1 7.265 -3.080 0.017 -0.194 -0.117 0.002 -0.030 -0.018 -3.080 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010 0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006 -0.194 0.156 -0.006 1.600 -0.006 0.005 0.128 0.002 -0.117 0.086 0.003 -0.006 1.594 -0.006 0.002 0.128 0.002 -0.001 0.137 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 3062.14294 5548.59074 6244.26299 1027.96869 1063.73099 -903.08918 Hartree 5138.33997 7572.82364 8480.13950 801.09056 900.29652 -860.97839 E(xc) -724.10152 -723.61539 -724.12615 0.69537 0.40524 0.01052 Local -10181.46914-15083.51274-16729.02599 -1786.65108 -1951.05262 1776.63686 n-local -63.39113 -63.66634 -66.48230 0.31226 0.51481 1.10903 augment 10.06983 9.30382 11.92808 -2.14076 -0.59253 -0.50058 Kinetic 2734.49847 2716.67079 2759.11619 -41.54160 -13.29327 -13.03950 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1478284 -10.6427307 -11.4249524 -0.2665615 0.0091359 0.1487584 in kB -1.9845331 -1.8946158 -2.0338666 -0.0474532 0.0016264 0.0264819 external PRESSURE = -1.9710052 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 ----------------------------------------------------------------------------------------------- 0.897E+02 -.164E+02 0.116E+03 -.883E+02 0.163E+02 -.113E+03 -.136E+01 0.186E+00 -.338E+01 0.160E-03 -.900E-05 0.540E-04 -.253E+02 0.126E+03 -.783E+02 0.235E+02 -.123E+03 0.776E+02 0.174E+01 -.246E+01 0.782E+00 0.139E-03 0.554E-04 0.108E-03 -.437E+02 0.811E+01 0.434E+02 0.414E+02 -.630E+01 -.430E+02 0.230E+01 -.182E+01 -.430E+00 0.902E-04 0.282E-04 0.142E-04 -.653E+02 -.785E+01 0.123E+03 0.642E+02 0.636E+01 -.120E+03 0.113E+01 0.150E+01 -.327E+01 -.294E-04 0.872E-04 0.117E-03 0.822E+02 0.447E+02 -.653E+02 -.792E+02 -.448E+02 0.645E+02 -.301E+01 0.102E+00 0.877E+00 0.471E-04 0.506E-04 0.970E-04 0.118E+03 0.897E+02 0.727E+02 -.115E+03 -.895E+02 -.719E+02 -.295E+01 -.210E+00 -.837E+00 0.118E-03 0.137E-03 0.119E-03 0.124E+02 0.211E+02 -.239E+01 -.876E+01 -.212E+02 0.235E+01 -.368E+01 0.129E+00 0.368E-01 0.299E-03 0.390E-04 0.978E-04 0.654E+01 -.260E+02 0.580E+02 -.593E+01 0.226E+02 -.589E+02 -.633E+00 0.337E+01 0.854E+00 0.118E-03 -.374E-04 0.568E-04 0.175E+03 -.127E+03 -.127E+02 -.177E+03 0.129E+03 0.132E+02 0.224E+01 -.203E+01 -.573E+00 0.116E-03 -.244E-03 -.567E-04 0.918E+02 0.759E+02 -.134E+03 -.922E+02 -.768E+02 0.137E+03 0.387E+00 0.879E+00 -.222E+01 0.105E-02 -.414E-03 -.225E-03 0.629E+02 0.183E+03 -.164E+02 -.624E+02 -.186E+03 0.157E+02 -.547E+00 0.237E+01 0.690E+00 0.802E-04 0.199E-03 -.305E-03 -.661E-01 0.372E+02 0.723E+01 -.224E+01 -.396E+02 -.744E+01 0.233E+01 0.234E+01 0.209E+00 -.443E-04 0.379E-05 0.128E-03 0.130E+02 0.520E+02 0.767E+02 -.155E+02 -.500E+02 -.777E+02 0.246E+01 -.200E+01 0.962E+00 0.548E-04 0.133E-03 0.113E-03 -.231E+03 0.127E+02 -.188E+02 0.234E+03 -.128E+02 0.196E+02 -.337E+01 -.169E-01 -.843E+00 -.106E-03 0.307E-03 0.563E-04 -.151E+02 -.748E+02 -.133E+03 0.143E+02 0.753E+02 0.136E+03 0.838E+00 -.491E+00 -.229E+01 0.129E-03 -.607E-04 -.261E-03 -.112E+02 -.177E+03 0.182E+02 0.104E+02 0.178E+03 -.190E+02 0.797E+00 -.155E+01 0.872E+00 -.572E-06 -.114E-03 0.293E-03 0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.251E+02 0.154E+01 -.286E+02 0.254E-03 -.165E-03 0.918E-04 0.145E+03 -.368E+01 0.478E+02 -.144E+03 -.632E+01 -.588E+02 -.108E+01 0.100E+02 0.110E+02 0.273E-03 -.118E-04 0.170E-04 -.103E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.292E+02 0.785E+01 -.172E+02 0.123E-03 -.215E-03 -.323E-04 0.806E+02 -.233E+03 0.241E+03 -.116E+03 0.245E+03 -.248E+03 0.355E+02 -.117E+02 0.712E+01 0.205E-03 -.276E-03 0.126E-03 -.223E+03 0.144E+03 -.255E+03 0.241E+03 -.126E+03 0.284E+03 -.179E+02 -.173E+02 -.291E+02 -.117E-03 0.111E-03 0.181E-03 -.936E+02 -.569E+02 0.223E+02 0.814E+02 0.679E+02 -.286E+02 0.123E+02 -.110E+02 0.631E+01 0.614E-05 0.192E-03 0.949E-04 -.955E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.476E+01 -.246E+02 -.251E+02 -.658E-04 0.142E-03 0.160E-03 -.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.333E+02 0.103E+02 -.143E+02 -.169E-03 0.195E-03 0.250E-03 0.130E+03 0.633E+02 -.543E+02 -.129E+03 -.649E+02 0.550E+02 -.266E+00 0.156E+01 -.621E+00 0.549E-03 -.193E-03 -.392E-03 0.103E+03 0.132E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.239E+01 0.153E+02 -.258E+01 0.134E-03 -.190E-03 -.168E-03 0.208E+03 -.306E+02 -.701E+02 -.208E+03 0.210E+02 0.794E+02 -.299E+00 0.963E+01 -.933E+01 0.185E-03 0.145E-03 -.354E-03 -.110E+03 -.961E+02 -.411E+02 0.111E+03 0.969E+02 0.412E+02 -.632E+00 -.804E+00 -.119E+00 -.248E-04 0.599E-04 -.102E-03 -.832E+02 -.128E+03 0.178E+03 0.754E+02 0.142E+03 -.178E+03 0.789E+01 -.135E+02 -.211E+00 -.821E-04 -.622E-04 0.761E-04 -.173E+03 -.926E+02 -.125E+03 0.163E+03 0.965E+02 0.136E+03 0.101E+02 -.384E+01 -.108E+02 -.385E-03 -.118E-03 -.201E-03 0.202E+02 0.431E+02 0.690E+02 -.203E+02 -.470E+02 -.726E+02 0.118E+00 0.384E+01 0.361E+01 0.369E-04 -.347E-05 -.530E-05 0.655E+02 -.538E+02 0.447E+02 -.691E+02 0.573E+02 -.463E+02 0.360E+01 -.353E+01 0.162E+01 0.493E-04 -.188E-04 0.825E-05 -.389E+02 -.851E+02 -.288E+02 0.447E+02 0.904E+02 0.273E+02 -.579E+01 -.539E+01 0.143E+01 0.861E-05 -.544E-04 0.155E-04 0.270E+01 0.718E+02 0.267E+02 -.318E+01 -.759E+02 -.302E+02 0.483E+00 0.404E+01 0.350E+01 0.362E-04 0.276E-04 0.332E-04 0.126E+02 0.438E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.474E+01 0.528E-04 0.111E-04 0.227E-04 -.528E+02 0.152E+02 -.309E+02 0.580E+02 -.142E+02 0.316E+02 -.521E+01 -.102E+01 -.652E+00 0.157E-04 0.192E-05 0.327E-04 -.507E+02 -.347E+02 0.780E+01 0.554E+02 0.373E+02 -.783E+01 -.469E+01 -.260E+01 0.267E-01 0.410E-04 0.152E-04 -.341E-05 0.110E+01 0.326E+02 0.653E+02 -.128E+01 -.356E+02 -.697E+02 0.170E+00 0.300E+01 0.443E+01 0.205E-04 -.109E-05 -.341E-04 -.798E+01 0.335E+02 -.423E+02 0.815E+01 -.368E+02 0.466E+02 -.196E+00 0.338E+01 -.424E+01 0.231E-04 0.429E-06 0.266E-04 -.727E+02 -.916E+02 -.360E+02 0.790E+02 0.967E+02 0.375E+02 -.637E+01 -.509E+01 -.151E+01 0.144E-04 -.403E-04 -.192E-05 -.726E+02 -.481E+02 0.714E+02 0.797E+02 0.498E+02 -.752E+02 -.714E+01 -.163E+01 0.386E+01 0.579E-04 -.441E-04 0.616E-05 0.299E+02 -.470E+02 -.379E+02 -.302E+02 0.489E+02 0.403E+02 0.311E+00 -.192E+01 -.241E+01 0.882E-04 0.657E-05 -.699E-05 0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.241E+01 0.371E-04 -.295E-04 -.374E-04 0.324E+02 0.506E+02 -.233E+02 -.333E+02 -.536E+02 0.236E+02 0.821E+00 0.299E+01 -.284E+00 0.110E-03 -.727E-04 -.305E-04 0.232E+01 -.335E+01 -.554E+02 -.879E+00 0.435E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.178E-03 -.198E-04 0.415E-04 -.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.905E+00 -.780E+00 0.122E-04 0.181E-04 -.246E-04 0.397E+02 0.564E+02 -.510E+01 -.417E+02 -.587E+02 0.573E+01 0.205E+01 0.225E+01 -.631E+00 0.672E-04 0.338E-04 -.657E-04 -.349E+02 -.110E+02 0.612E+02 0.406E+02 0.143E+02 -.642E+02 -.564E+01 -.331E+01 0.299E+01 -.112E-03 -.837E-04 0.535E-04 0.835E+02 0.109E+01 0.623E+02 -.895E+02 0.331E+00 -.660E+02 0.602E+01 -.142E+01 0.364E+01 0.168E-03 -.415E-04 0.722E-04 0.335E+02 -.777E+02 -.370E+02 -.336E+02 0.844E+02 0.397E+02 0.640E-01 -.673E+01 -.262E+01 0.163E-04 0.464E-03 0.126E-03 0.835E+02 0.408E+01 0.469E+02 -.884E+02 -.497E+01 -.521E+02 0.487E+01 0.885E+00 0.524E+01 -.309E-03 -.336E-04 -.405E-03 0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.709E+02 0.273E+01 -.305E+01 0.328E+01 -.113E-04 0.396E-04 0.726E-05 -.829E+02 -.477E+01 0.438E+02 0.879E+02 0.528E+01 -.452E+02 -.506E+01 -.513E+00 0.143E+01 -.292E-04 0.265E-04 0.260E-04 -.314E+02 0.101E+03 -.195E+02 0.312E+02 -.109E+03 0.175E+02 0.271E+00 0.782E+01 0.201E+01 -.111E-04 0.610E-04 0.533E-04 0.392E+02 -.174E+02 0.298E+02 -.420E+02 0.206E+02 -.331E+02 0.284E+01 -.326E+01 0.326E+01 0.255E-04 -.352E-06 0.282E-04 0.134E+02 -.886E+01 -.742E+02 -.136E+02 0.110E+02 0.792E+02 0.210E+00 -.212E+01 -.495E+01 0.455E-05 -.623E-05 0.472E-05 0.453E+02 0.616E+02 -.200E+02 -.478E+02 -.663E+02 0.203E+02 0.251E+01 0.474E+01 -.226E+00 0.258E-04 0.393E-04 0.347E-04 0.373E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.518E+01 0.340E+00 0.449E-05 -.589E-04 0.194E-04 0.362E+02 -.763E+01 0.678E+02 -.376E+02 0.996E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 -.991E-05 0.855E-04 -.733E-04 0.581E+02 0.314E+01 -.239E+02 -.612E+02 -.922E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 -.310E-04 0.727E-04 0.936E-04 -.217E+02 0.126E+03 -.137E+02 0.224E+02 -.135E+03 0.136E+02 -.782E+00 0.825E+01 0.896E-01 -.460E-05 -.254E-04 0.391E-04 0.160E+02 0.301E+02 0.111E+03 -.192E+02 -.310E+02 -.119E+03 0.317E+01 0.822E+00 0.764E+01 -.280E-04 0.221E-04 -.128E-04 -.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.365E-04 0.331E-04 -.186E-04 -.693E+02 0.206E+01 0.334E+02 0.713E+02 -.208E+01 -.358E+02 -.197E+01 0.188E-01 0.237E+01 -.438E-04 0.427E-04 0.226E-04 0.113E+02 -.512E+02 -.264E+02 -.130E+02 0.537E+02 0.267E+02 0.168E+01 -.254E+01 -.272E+00 0.346E-05 -.464E-04 -.518E-04 0.154E+01 0.142E+02 -.519E+02 -.256E+01 -.164E+02 0.538E+02 0.103E+01 0.219E+01 -.194E+01 -.720E-05 0.367E-05 -.510E-04 0.252E+02 -.338E+02 0.137E+01 -.281E+02 0.338E+02 -.113E+01 0.299E+01 0.146E-01 -.235E+00 0.253E-04 -.105E-04 0.268E-05 -.229E+02 -.643E+02 0.707E+00 0.240E+02 0.672E+02 -.175E+00 -.102E+01 -.285E+01 -.538E+00 -.218E-04 -.632E-04 -.119E-05 0.191E+02 0.331E+02 0.657E+02 -.226E+02 -.383E+02 -.689E+02 0.348E+01 0.534E+01 0.321E+01 -.104E-03 -.130E-03 -.661E-04 -.889E+02 -.245E+02 0.531E+02 0.954E+02 0.251E+02 -.557E+02 -.660E+01 -.565E+00 0.259E+01 0.131E-03 0.132E-05 -.360E-04 -.783E+02 0.420E+02 -.380E+02 0.829E+02 -.474E+02 0.401E+02 -.453E+01 0.529E+01 -.202E+01 -.191E-03 0.127E-03 -.982E-04 -.673E+02 -.730E+02 0.139E+02 0.709E+02 0.787E+02 -.167E+02 -.359E+01 -.563E+01 0.282E+01 -.168E-03 -.191E-03 0.373E-04 ----------------------------------------------------------------------------------------------- -.425E+02 0.221E+02 0.926E+02 -.568E-13 -.327E-12 -.924E-13 0.425E+02 -.221E+02 -.926E+02 0.324E-02 -.660E-04 -.623E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.64423 10.90853 6.33691 -0.003570 0.000614 -0.004182 11.02195 8.72926 8.53339 0.001349 -0.000869 -0.002242 13.76930 10.60424 6.17864 0.023899 -0.005877 -0.009127 17.61536 6.74531 4.64148 0.006538 0.006739 -0.001168 15.69787 7.58485 6.94655 0.001167 -0.010299 0.004898 15.31000 4.75107 4.01882 -0.002425 0.001712 0.003234 10.07174 10.24825 8.00200 -0.019211 -0.026499 -0.002197 12.29932 11.75351 6.27341 -0.021161 0.015064 -0.005407 6.91529 9.91981 8.34200 -0.047789 0.000276 0.012506 5.24500 8.26007 10.19193 -0.002785 0.000395 -0.010399 6.79338 6.94528 7.85401 -0.000884 0.016618 0.000749 17.47257 7.41440 6.39693 0.025434 -0.034187 0.000220 17.13669 4.96407 4.37324 -0.006019 -0.009841 0.000040 19.46285 9.81293 6.90108 -0.011293 -0.031779 0.019393 19.19201 11.98848 8.96271 0.029099 0.010863 0.049043 18.27979 12.50798 6.12351 -0.015134 0.007198 0.010236 10.17092 11.45279 9.13090 0.006165 0.013266 0.007304 8.48397 9.80727 7.88305 0.078678 0.003216 -0.012452 12.34947 12.63892 7.70037 -0.005103 0.012768 0.014107 12.30999 12.77112 4.95680 -0.000001 0.027755 -0.011126 18.33248 6.43411 7.41709 0.017020 0.007542 -0.002945 18.15028 8.91599 6.47096 0.023933 0.031803 0.004495 17.59473 4.19002 5.78674 0.001675 0.006887 -0.000199 18.02708 4.22470 3.17437 0.009370 0.006338 0.003242 6.32588 8.34600 8.81386 -0.002622 -0.004063 -0.001992 6.83041 7.19225 6.14986 0.004093 -0.009038 0.000606 3.81901 9.22604 10.08449 0.006624 -0.002090 0.008584 18.99665 11.43372 7.30662 -0.009287 0.008326 -0.020633 18.61187 12.12445 4.47647 0.101358 -0.101565 -0.117296 20.77752 12.38440 9.50755 -0.185404 -0.012258 0.022884 10.63058 10.10013 5.58612 0.003793 0.000110 0.000510 9.89620 11.65121 6.00653 -0.010646 0.002527 -0.001882 10.88373 12.09680 8.93526 -0.007849 -0.009104 -0.000529 10.92199 7.90915 7.80604 -0.000258 -0.001015 0.001773 10.64171 8.36784 9.50085 0.000958 0.000189 0.001103 12.09356 8.94873 8.65753 -0.006695 -0.000255 -0.001154 14.72530 11.15279 6.16872 -0.011559 0.017450 -0.001865 13.72812 9.98942 5.26575 -0.016385 0.016396 -0.001876 13.79829 9.92168 7.03974 -0.026979 0.018572 0.011099 13.10638 13.22607 7.85407 -0.001378 0.005435 -0.000543 13.16117 12.94543 4.52557 -0.012919 0.000905 0.007503 6.74208 10.83394 9.51191 0.001943 -0.003428 -0.005577 6.15007 10.45225 7.17645 0.001572 -0.000858 -0.000578 4.85872 6.82587 10.31389 0.003053 0.000491 0.004835 5.93622 8.74699 11.42006 0.003778 0.005717 0.003489 8.17127 6.51271 8.22794 0.002480 -0.003899 -0.001895 5.79970 5.87812 8.15913 -0.008545 -0.009878 0.002133 7.62314 7.67365 5.73159 -0.002479 -0.001490 0.001742 5.97622 7.40731 5.64068 -0.006807 0.002602 -0.003314 3.81402 10.17821 10.44031 0.000704 -0.000259 -0.003165 3.13946 9.10739 9.33742 -0.000269 -0.000042 -0.000455 17.03244 7.38030 3.95200 0.004390 -0.000608 0.004137 18.67525 6.84773 4.34765 -0.000324 0.001349 -0.001363 18.28428 5.49191 7.15423 0.005910 -0.015498 -0.000605 15.12664 8.24222 6.27782 0.006045 -0.006089 -0.030994 15.65792 8.01849 7.95701 0.007619 -0.007135 0.017756 15.19122 6.60950 6.98172 0.004787 -0.043248 0.009697 15.02995 3.68887 3.94903 0.007868 -0.001784 0.003709 15.03195 5.23391 3.06823 -0.001887 0.000057 0.002381 14.69703 5.20855 4.80993 -0.000346 -0.001383 0.005413 17.67595 3.22327 5.75306 0.007084 -0.000294 -0.004523 17.63171 4.14311 2.29350 -0.005674 0.002573 -0.008682 20.12342 9.23788 8.11144 -0.005002 0.004708 -0.012570 20.41406 9.80550 5.75162 0.000836 0.000492 -0.010076 18.36626 13.23015 9.06244 0.003790 -0.006651 -0.014675 18.70100 10.92827 9.88861 0.003291 0.002756 -0.018257 16.78755 12.49178 6.23628 -0.003459 0.007588 0.002257 18.78979 13.88513 6.39279 -0.002290 -0.007401 -0.006889 18.12154 11.35184 4.02594 0.030369 0.083515 0.046115 19.56353 12.19350 4.11228 -0.129568 -0.003704 0.060662 21.41494 11.64137 9.77439 0.079927 -0.078594 0.029100 21.28299 13.16377 9.10003 0.077404 0.100170 -0.044121 ----------------------------------------------------------------------------------- total drift: -0.011028 -0.035213 0.020236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5214902711 eV energy without entropy= -383.5612305778 energy(sigma->0) = -383.53473704 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.179 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.672 1.492 0.013 2.177 5 0.673 1.508 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.672 0.961 0.318 1.951 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.667 0.960 0.335 1.963 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.913 15 0.678 0.981 0.238 1.897 16 0.679 0.979 0.239 1.896 17 1.244 2.948 0.010 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 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 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 2.232 0.014 3.209 30 0.963 2.240 0.014 3.217 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 0.162 0.002 0.000 0.164 40 0.154 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 0.165 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 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508443. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7965. 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): 310.131 User time (sec): 305.647 System time (sec): 4.483 Elapsed time (sec): 310.222 Maximum memory used (kb): 2899824. Average memory used (kb): N/A Minor page faults: 242991 Major page faults: 0 Voluntary context switches: 3636