vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 04:02:07 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.288- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.642 0.477- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.548 0.583 0.489- 56 1.10 55 1.11 57 1.11 12 1.85 6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.454 0.473 0.365- 44 1.51 45 1.51 27 1.72 25 1.74 11 0.381 0.420 0.496- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.603 0.578 0.432- 22 1.65 21 1.66 5 1.85 4 1.86 13 0.637 0.728 0.431- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.565 0.322 0.354- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.366- 9 1.65 7 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.596 0.585 0.323- 54 0.98 12 1.66 22 0.620 0.501 0.453- 12 1.65 14 1.65 23 0.632 0.716 0.321- 61 0.97 13 1.68 24 0.684 0.769 0.447- 62 0.97 13 1.66 25 0.400 0.474 0.411- 10 1.74 9 1.75 11 1.76 26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73 27 0.469 0.556 0.362- 50 1.02 51 1.02 10 1.72 28 0.584 0.371 0.443- 14 1.73 16 1.76 15 1.76 29 0.595 0.387 0.636- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.395- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.166- 17 0.98 34 0.268 0.372 0.353- 2 1.10 35 0.305 0.376 0.261- 2 1.10 36 0.247 0.378 0.243- 2 1.10 37 0.117 0.461 0.187- 3 1.10 38 0.128 0.437 0.300- 3 1.10 39 0.166 0.415 0.214- 3 1.10 40 0.181 0.583 0.118- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.366 0.597 0.432- 9 1.50 44 0.480 0.424 0.421- 10 1.51 45 0.457 0.451 0.269- 10 1.51 46 0.349 0.371 0.455- 11 1.49 47 0.421 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.625- 26 1.02 50 0.497 0.566 0.327- 27 1.02 51 0.469 0.578 0.424- 27 1.02 52 0.635 0.642 0.549- 4 1.10 53 0.676 0.623 0.465- 4 1.10 54 0.609 0.626 0.297- 21 0.98 55 0.547 0.577 0.562- 5 1.11 56 0.532 0.540 0.457- 5 1.10 57 0.530 0.631 0.471- 5 1.11 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.549- 6 1.10 60 0.557 0.753 0.461- 6 1.10 61 0.640 0.753 0.283- 23 0.97 62 0.684 0.803 0.492- 24 0.97 63 0.641 0.419 0.328- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.275- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.542 0.299 0.561- 16 1.49 69 0.601 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.624 0.271 0.273- 30 1.02 72 0.609 0.222 0.358- 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) 0.221403410 0.525720810 0.336247390 0.273374200 0.395501800 0.287500190 0.143184920 0.454517190 0.237494610 0.641943310 0.641658310 0.476537540 0.547754890 0.583467570 0.488757520 0.588908430 0.777085140 0.476193100 0.275277630 0.488711450 0.294384670 0.174777410 0.534212020 0.255289130 0.366315750 0.538161740 0.369990850 0.453588430 0.472935720 0.365445900 0.380664690 0.419963800 0.495647300 0.602558130 0.577816030 0.432343580 0.636889620 0.727525070 0.431181070 0.629835600 0.422988800 0.424742340 0.564636890 0.322122980 0.354417230 0.559624810 0.367933200 0.549694860 0.287870360 0.521550370 0.196436750 0.314843030 0.509459440 0.365570460 0.199239740 0.560320650 0.161078190 0.139356440 0.595205220 0.282376800 0.595970240 0.585172520 0.322592590 0.620139600 0.501319320 0.452523370 0.632347950 0.715855880 0.320955610 0.684284780 0.768869370 0.446893470 0.400178710 0.473867160 0.411335040 0.351784730 0.458567260 0.581181520 0.468561750 0.556073560 0.362041120 0.584286300 0.371485680 0.443420810 0.595110040 0.386793050 0.636186970 0.599631120 0.259318880 0.316876160 0.209793300 0.497126310 0.394720410 0.229299770 0.576542410 0.360345060 0.262405160 0.541937930 0.165785840 0.268185170 0.372455600 0.353313500 0.305085720 0.376430180 0.260711450 0.246590030 0.378485070 0.242744450 0.116654400 0.460748930 0.187463980 0.127624490 0.436837390 0.299697470 0.165532020 0.414619260 0.213920210 0.180645630 0.583182830 0.117785490 0.110964500 0.582773660 0.308385940 0.382789330 0.557745030 0.280165830 0.365779500 0.596842840 0.431751760 0.479772210 0.424111960 0.421317620 0.457112810 0.450914340 0.269079680 0.349391700 0.370994580 0.455028230 0.420693960 0.386579900 0.534146030 0.320261850 0.475221080 0.569450850 0.367954080 0.489229630 0.624694890 0.496825050 0.565923110 0.326663620 0.469336860 0.577716380 0.423644080 0.635099540 0.641516080 0.548847950 0.675942310 0.622826500 0.464550680 0.608592200 0.626396340 0.297425630 0.547244420 0.576652840 0.561974850 0.531531970 0.540198110 0.456855320 0.530116100 0.630500650 0.470543310 0.588145170 0.827513750 0.446818890 0.590928340 0.782746380 0.549118770 0.556779690 0.753102420 0.461057830 0.640098610 0.753302110 0.282925020 0.684440980 0.803498210 0.491897170 0.641149030 0.418545200 0.328084960 0.668981290 0.403162010 0.479922900 0.522981350 0.290194720 0.387505080 0.556545730 0.365133850 0.275115010 0.522720860 0.417521280 0.557299710 0.542389830 0.298588480 0.561290660 0.601311390 0.435495900 0.651568120 0.622085150 0.357652310 0.649886990 0.624307980 0.270567010 0.272866470 0.609245470 0.221590390 0.358100260 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) 0.22140341 0.52572081 0.33624739 0.27337420 0.39550180 0.28750019 0.14318492 0.45451719 0.23749461 0.64194331 0.64165831 0.47653754 0.54775489 0.58346757 0.48875752 0.58890843 0.77708514 0.47619310 0.27527763 0.48871145 0.29438467 0.17477741 0.53421202 0.25528913 0.36631575 0.53816174 0.36999085 0.45358843 0.47293572 0.36544590 0.38066469 0.41996380 0.49564730 0.60255813 0.57781603 0.43234358 0.63688962 0.72752507 0.43118107 0.62983560 0.42298880 0.42474234 0.56463689 0.32212298 0.35441723 0.55962481 0.36793320 0.54969486 0.28787036 0.52155037 0.19643675 0.31484303 0.50945944 0.36557046 0.19923974 0.56032065 0.16107819 0.13935644 0.59520522 0.28237680 0.59597024 0.58517252 0.32259259 0.62013960 0.50131932 0.45252337 0.63234795 0.71585588 0.32095561 0.68428478 0.76886937 0.44689347 0.40017871 0.47386716 0.41133504 0.35178473 0.45856726 0.58118152 0.46856175 0.55607356 0.36204112 0.58428630 0.37148568 0.44342081 0.59511004 0.38679305 0.63618697 0.59963112 0.25931888 0.31687616 0.20979330 0.49712631 0.39472041 0.22929977 0.57654241 0.36034506 0.26240516 0.54193793 0.16578584 0.26818517 0.37245560 0.35331350 0.30508572 0.37643018 0.26071145 0.24659003 0.37848507 0.24274445 0.11665440 0.46074893 0.18746398 0.12762449 0.43683739 0.29969747 0.16553202 0.41461926 0.21392021 0.18064563 0.58318283 0.11778549 0.11096450 0.58277366 0.30838594 0.38278933 0.55774503 0.28016583 0.36577950 0.59684284 0.43175176 0.47977221 0.42411196 0.42131762 0.45711281 0.45091434 0.26907968 0.34939170 0.37099458 0.45502823 0.42069396 0.38657990 0.53414603 0.32026185 0.47522108 0.56945085 0.36795408 0.48922963 0.62469489 0.49682505 0.56592311 0.32666362 0.46933686 0.57771638 0.42364408 0.63509954 0.64151608 0.54884795 0.67594231 0.62282650 0.46455068 0.60859220 0.62639634 0.29742563 0.54724442 0.57665284 0.56197485 0.53153197 0.54019811 0.45685532 0.53011610 0.63050065 0.47054331 0.58814517 0.82751375 0.44681889 0.59092834 0.78274638 0.54911877 0.55677969 0.75310242 0.46105783 0.64009861 0.75330211 0.28292502 0.68444098 0.80349821 0.49189717 0.64114903 0.41854520 0.32808496 0.66898129 0.40316201 0.47992290 0.52298135 0.29019472 0.38750508 0.55654573 0.36513385 0.27511501 0.52272086 0.41752128 0.55729971 0.54238983 0.29858848 0.56129066 0.60131139 0.43549590 0.65156812 0.62208515 0.35765231 0.64988699 0.62430798 0.27056701 0.27286647 0.60924547 0.22159039 0.35810026 position of ions in cartesian coordinates (Angst): 6.64210230 10.51441620 5.04371085 8.20122600 7.91003600 4.31250285 4.29554760 9.09034380 3.56241915 19.25829930 12.83316620 7.14806310 16.43264670 11.66935140 7.33136280 17.66725290 15.54170280 7.14289650 8.25832890 9.77422900 4.41577005 5.24332230 10.68424040 3.82933695 10.98947250 10.76323480 5.54986275 13.60765290 9.45871440 5.48168850 11.41994070 8.39927600 7.43470950 18.07674390 11.55632060 6.48515370 19.10668860 14.55050140 6.46771605 18.89506800 8.45977600 6.37113510 16.93910670 6.44245960 5.31625845 16.78874430 7.35866400 8.24542290 8.63611080 10.43100740 2.94655125 9.44529090 10.18918880 5.48355690 5.97719220 11.20641300 2.41617285 4.18069320 11.90410440 4.23565200 17.87910720 11.70345040 4.83888885 18.60418800 10.02638640 6.78785055 18.97043850 14.31711760 4.81433415 20.52854340 15.37738740 6.70340205 12.00536130 9.47734320 6.17002560 10.55354190 9.17134520 8.71772280 14.05685250 11.12147120 5.43061680 17.52858900 7.42971360 6.65131215 17.85330120 7.73586100 9.54280455 17.98893360 5.18637760 4.75314240 6.29379900 9.94252620 5.92080615 6.87899310 11.53084820 5.40517590 7.87215480 10.83875860 2.48678760 8.04555510 7.44911200 5.29970250 9.15257160 7.52860360 3.91067175 7.39770090 7.56970140 3.64116675 3.49963200 9.21497860 2.81195970 3.82873470 8.73674780 4.49546205 4.96596060 8.29238520 3.20880315 5.41936890 11.66365660 1.76678235 3.32893500 11.65547320 4.62578910 11.48367990 11.15490060 4.20248745 10.97338500 11.93685680 6.47627640 14.39316630 8.48223920 6.31976430 13.71338430 9.01828680 4.03619520 10.48175100 7.41989160 6.82542345 12.62081880 7.73159800 8.01219045 9.60785550 9.50442160 8.54176275 11.03862240 9.78459260 9.37042335 14.90475150 11.31846220 4.89995430 14.08010580 11.55432760 6.35466120 19.05298620 12.83032160 8.23271925 20.27826930 12.45653000 6.96826020 18.25776600 12.52792680 4.46138445 16.41733260 11.53305680 8.42962275 15.94595910 10.80396220 6.85282980 15.90348300 12.61001300 7.05814965 17.64435510 16.55027500 6.70228335 17.72785020 15.65492760 8.23678155 16.70339070 15.06204840 6.91586745 19.20295830 15.06604220 4.24387530 20.53322940 16.06996420 7.37845755 19.23447090 8.37090400 4.92127440 20.06943870 8.06324020 7.19884350 15.68944050 5.80389440 5.81257620 16.69637190 7.30267700 4.12672515 15.68162580 8.35042560 8.35949565 16.27169490 5.97176960 8.41935990 18.03934170 8.70991800 9.77352180 18.66255450 7.15304620 9.74830485 18.72923940 5.41134020 4.09299705 18.27736410 4.43180780 5.37150390 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1432 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449949E+04 (-0.4423857E+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 = 15308.39318565 -Hartree energ DENC = -20825.18127642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.35397563 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01391182 eigenvalues EBANDS = -1103.45277637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.94914885 eV energy without entropy = 1449.96306067 energy(sigma->0) = 1449.95378612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221433E+04 (-0.1145921E+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 = 15308.39318565 -Hartree energ DENC = -20825.18127642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.35397563 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04710128 eigenvalues EBANDS = -2324.94720521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.51573311 eV energy without entropy = 228.46863183 energy(sigma->0) = 228.50003269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5889940E+03 (-0.5853520E+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 = 15308.39318565 -Hartree energ DENC = -20825.18127642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.35397563 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02558647 eigenvalues EBANDS = -2913.91971054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.47828703 eV energy without entropy = -360.50387349 energy(sigma->0) = -360.48681585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7216541E+02 (-0.7188047E+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 = 15308.39318565 -Hartree energ DENC = -20825.18127642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.35397563 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03174566 eigenvalues EBANDS = -2986.09127566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.64369295 eV energy without entropy = -432.67543862 energy(sigma->0) = -432.65427484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1650083E+01 (-0.1647373E+01) number of electron 184.0000054 magnetization augmentation part 8.2730488 magnetization Broyden mixing: rms(total) = 0.42572E+01 rms(broyden)= 0.42547E+01 rms(prec ) = 0.44166E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -20825.18127642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.35397563 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03205176 eigenvalues EBANDS = -2987.74166451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.29377571 eV energy without entropy = -434.32582747 energy(sigma->0) = -434.30445963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4565206E+02 (-0.1476001E+02) number of electron 184.0000048 magnetization augmentation part 6.3809740 magnetization Broyden mixing: rms(total) = 0.20774E+01 rms(broyden)= 0.20766E+01 rms(prec ) = 0.21154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21252.61026534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.53189712 PAW double counting = 10125.52353096 -9980.02284224 entropy T*S EENTRO = 0.03666158 eigenvalues EBANDS = -2534.73558825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.64171493 eV energy without entropy = -388.67837652 energy(sigma->0) = -388.65393546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3418124E+01 (-0.1295531E+01) number of electron 184.0000049 magnetization augmentation part 6.0920981 magnetization Broyden mixing: rms(total) = 0.10387E+01 rms(broyden)= 0.10385E+01 rms(prec ) = 0.10637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21395.17239216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.65471900 PAW double counting = 15027.57638842 -14882.79808853 entropy T*S EENTRO = 0.02118963 eigenvalues EBANDS = -2396.14029849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.22359089 eV energy without entropy = -385.24478052 energy(sigma->0) = -385.23065410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1461098E+01 (-0.1862716E+00) number of electron 184.0000048 magnetization augmentation part 6.1854202 magnetization Broyden mixing: rms(total) = 0.43051E+00 rms(broyden)= 0.43044E+00 rms(prec ) = 0.45046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 2.2562 1.0710 1.0710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21469.42926869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.61807010 PAW double counting = 17265.08259406 -17120.51750328 entropy T*S EENTRO = 0.04950272 eigenvalues EBANDS = -2324.20077944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76249328 eV energy without entropy = -383.81199600 energy(sigma->0) = -383.77899419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5217626E+00 (-0.1611885E+00) number of electron 184.0000048 magnetization augmentation part 6.1622194 magnetization Broyden mixing: rms(total) = 0.11206E+00 rms(broyden)= 0.11189E+00 rms(prec ) = 0.13212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 2.3335 1.0690 1.0690 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21552.38001395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64919080 PAW double counting = 18908.86031757 -18764.59009926 entropy T*S EENTRO = 0.02552607 eigenvalues EBANDS = -2244.44054314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24073067 eV energy without entropy = -383.26625674 energy(sigma->0) = -383.24923936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7472646E-01 (-0.1374357E-01) number of electron 184.0000048 magnetization augmentation part 6.1499664 magnetization Broyden mixing: rms(total) = 0.88763E-01 rms(broyden)= 0.88733E-01 rms(prec ) = 0.10552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 2.2816 1.2220 0.9146 0.9754 0.9754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21573.06961732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27246220 PAW double counting = 19032.97430972 -18888.69258278 entropy T*S EENTRO = 0.03835045 eigenvalues EBANDS = -2224.32381772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16600421 eV energy without entropy = -383.20435466 energy(sigma->0) = -383.17878769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4392461E-01 (-0.9829416E-02) number of electron 184.0000048 magnetization augmentation part 6.1492993 magnetization Broyden mixing: rms(total) = 0.63888E-01 rms(broyden)= 0.63810E-01 rms(prec ) = 0.78898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 2.2184 1.4606 1.0321 1.0321 0.8319 0.8319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21587.29138201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47497418 PAW double counting = 19012.82627722 -18868.48312623 entropy T*S EENTRO = 0.05303966 eigenvalues EBANDS = -2210.33675366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12207960 eV energy without entropy = -383.17511925 energy(sigma->0) = -383.13975948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1612727E-01 (-0.4902146E-02) number of electron 184.0000048 magnetization augmentation part 6.1452510 magnetization Broyden mixing: rms(total) = 0.55255E-01 rms(broyden)= 0.55186E-01 rms(prec ) = 0.68765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2138 2.1189 2.1189 1.0800 1.0800 0.7458 0.7458 0.6073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21599.31076792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68184635 PAW double counting = 19004.53225288 -18860.15682086 entropy T*S EENTRO = 0.04950016 eigenvalues EBANDS = -2198.53685418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10595232 eV energy without entropy = -383.15545248 energy(sigma->0) = -383.12245238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1539046E-01 (-0.1035414E-02) number of electron 184.0000048 magnetization augmentation part 6.1454087 magnetization Broyden mixing: rms(total) = 0.27197E-01 rms(broyden)= 0.27154E-01 rms(prec ) = 0.40919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 2.5514 2.5514 1.1069 1.1069 0.9125 0.7718 0.7718 0.5602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21612.23513376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88616589 PAW double counting = 18995.88336913 -18851.47411310 entropy T*S EENTRO = 0.05132025 eigenvalues EBANDS = -2185.83706151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09056186 eV energy without entropy = -383.14188211 energy(sigma->0) = -383.10766861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4791363E-02 (-0.3283939E-02) number of electron 184.0000048 magnetization augmentation part 6.1416319 magnetization Broyden mixing: rms(total) = 0.48463E-01 rms(broyden)= 0.48391E-01 rms(prec ) = 0.56648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 2.6177 2.6177 1.0828 1.0828 0.9545 0.9545 0.6772 0.6772 0.4936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21630.77924454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17159640 PAW double counting = 18987.77958755 -18843.33583019 entropy T*S EENTRO = 0.05131502 eigenvalues EBANDS = -2167.60808598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08577050 eV energy without entropy = -383.13708552 energy(sigma->0) = -383.10287551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1898272E-02 (-0.4987749E-02) number of electron 184.0000048 magnetization augmentation part 6.1424252 magnetization Broyden mixing: rms(total) = 0.33849E-01 rms(broyden)= 0.33642E-01 rms(prec ) = 0.41114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 2.9357 2.5906 1.1371 1.1371 0.9731 0.8618 0.8618 0.6427 0.6427 0.3434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21637.07419875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24162681 PAW double counting = 18978.22702520 -18833.77822112 entropy T*S EENTRO = 0.05493563 eigenvalues EBANDS = -2161.39372779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08766877 eV energy without entropy = -383.14260440 energy(sigma->0) = -383.10598065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3001653E-02 (-0.5343771E-03) number of electron 184.0000048 magnetization augmentation part 6.1410067 magnetization Broyden mixing: rms(total) = 0.18190E-01 rms(broyden)= 0.18150E-01 rms(prec ) = 0.23466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 3.3216 2.5293 1.2149 1.2149 1.1425 0.8428 0.8428 0.7163 0.7163 0.4541 0.3589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21644.29043915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32005737 PAW double counting = 18967.79273817 -18823.33572098 entropy T*S EENTRO = 0.05126483 eigenvalues EBANDS = -2154.26346190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09067043 eV energy without entropy = -383.14193525 energy(sigma->0) = -383.10775870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7501091E-02 (-0.4362669E-03) number of electron 184.0000047 magnetization augmentation part 6.1403232 magnetization Broyden mixing: rms(total) = 0.16924E-01 rms(broyden)= 0.16870E-01 rms(prec ) = 0.20824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2486 3.8055 2.4826 1.5519 1.1531 1.1531 0.9470 0.9470 0.7710 0.6686 0.6686 0.4175 0.4175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21651.53066701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37627776 PAW double counting = 18953.06074986 -18808.59714113 entropy T*S EENTRO = 0.05012508 eigenvalues EBANDS = -2147.09240731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09817152 eV energy without entropy = -383.14829660 energy(sigma->0) = -383.11487988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7740874E-02 (-0.2168272E-03) number of electron 184.0000047 magnetization augmentation part 6.1396023 magnetization Broyden mixing: rms(total) = 0.16848E-01 rms(broyden)= 0.16841E-01 rms(prec ) = 0.19846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 4.6600 2.5631 2.2242 1.2003 1.0583 1.0583 0.9090 0.9090 0.7400 0.7400 0.6644 0.4492 0.3905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21657.59368659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42011954 PAW double counting = 18945.07006842 -18800.60290603 entropy T*S EENTRO = 0.05015504 eigenvalues EBANDS = -2141.08455403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10591239 eV energy without entropy = -383.15606743 energy(sigma->0) = -383.12263074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1001077E-01 (-0.2518176E-03) number of electron 184.0000048 magnetization augmentation part 6.1401598 magnetization Broyden mixing: rms(total) = 0.65245E-02 rms(broyden)= 0.64438E-02 rms(prec ) = 0.79280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 5.2435 2.5805 2.3756 1.3093 1.0542 1.0542 0.8824 0.8824 0.8969 0.8969 0.7049 0.7049 0.4370 0.3902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21663.16453699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43722509 PAW double counting = 18939.62712984 -18795.15817958 entropy T*S EENTRO = 0.05165623 eigenvalues EBANDS = -2135.54410899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11592316 eV energy without entropy = -383.16757939 energy(sigma->0) = -383.13314190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6020290E-02 (-0.9759275E-04) number of electron 184.0000048 magnetization augmentation part 6.1403956 magnetization Broyden mixing: rms(total) = 0.38666E-02 rms(broyden)= 0.38585E-02 rms(prec ) = 0.49104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 5.6842 2.5477 2.5477 1.1809 1.1809 1.0753 0.8840 0.8840 0.9562 0.9562 0.6870 0.6870 0.6083 0.4408 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21665.08486692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44098396 PAW double counting = 18941.78421705 -18797.31526068 entropy T*S EENTRO = 0.05126037 eigenvalues EBANDS = -2133.63316848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12194345 eV energy without entropy = -383.17320382 energy(sigma->0) = -383.13903024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3478170E-02 (-0.1564154E-04) number of electron 184.0000048 magnetization augmentation part 6.1400646 magnetization Broyden mixing: rms(total) = 0.31556E-02 rms(broyden)= 0.31516E-02 rms(prec ) = 0.39920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 6.2403 2.9679 2.4796 1.4743 1.3390 1.3390 0.9266 0.9266 0.9481 0.9481 0.7337 0.7337 0.7374 0.7374 0.4406 0.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21665.95254984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44258122 PAW double counting = 18945.71801036 -18801.24961619 entropy T*S EENTRO = 0.05144864 eigenvalues EBANDS = -2132.77018706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12542162 eV energy without entropy = -383.17687026 energy(sigma->0) = -383.14257117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6317532E-02 (-0.3805351E-04) number of electron 184.0000048 magnetization augmentation part 6.1400759 magnetization Broyden mixing: rms(total) = 0.35125E-02 rms(broyden)= 0.35096E-02 rms(prec ) = 0.40851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 7.1900 3.5149 2.3186 2.3186 1.1927 1.1927 0.9057 0.9057 1.0150 1.0150 0.8636 0.7731 0.7731 0.7105 0.7105 0.4401 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21666.96508812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43219618 PAW double counting = 18952.13962387 -18807.67095761 entropy T*S EENTRO = 0.05167081 eigenvalues EBANDS = -2131.75407553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13173915 eV energy without entropy = -383.18340996 energy(sigma->0) = -383.14896275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3024001E-02 (-0.1923658E-04) number of electron 184.0000048 magnetization augmentation part 6.1398530 magnetization Broyden mixing: rms(total) = 0.13149E-02 rms(broyden)= 0.13018E-02 rms(prec ) = 0.15706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 7.5247 3.6767 2.4407 2.4407 1.2182 1.2182 1.1614 1.1614 0.9343 0.9343 0.9429 0.8107 0.8107 0.7429 0.6923 0.6923 0.4401 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.43962267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42669564 PAW double counting = 18954.19827437 -18809.72931082 entropy T*S EENTRO = 0.05134418 eigenvalues EBANDS = -2131.27703510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13476315 eV energy without entropy = -383.18610733 energy(sigma->0) = -383.15187788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1285252E-02 (-0.5605365E-05) number of electron 184.0000048 magnetization augmentation part 6.1398825 magnetization Broyden mixing: rms(total) = 0.92762E-03 rms(broyden)= 0.92709E-03 rms(prec ) = 0.11336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5956 7.6718 4.0799 2.4740 2.4740 1.7754 1.2108 1.2108 1.0819 1.0819 0.9088 0.9088 0.8056 0.8056 0.7960 0.7960 0.7033 0.7033 0.4402 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.53615512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42387008 PAW double counting = 18952.92630937 -18808.45710162 entropy T*S EENTRO = 0.05144051 eigenvalues EBANDS = -2131.17930287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13604841 eV energy without entropy = -383.18748892 energy(sigma->0) = -383.15319524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8638046E-03 (-0.3717888E-05) number of electron 184.0000048 magnetization augmentation part 6.1398426 magnetization Broyden mixing: rms(total) = 0.82880E-03 rms(broyden)= 0.82759E-03 rms(prec ) = 0.96783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6016 7.8543 4.3731 2.5502 2.5502 1.7247 1.3692 1.0956 1.0956 0.9290 0.9290 1.0577 0.8282 0.8282 0.9092 0.9092 0.7926 0.7033 0.7033 0.4402 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.61451020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42315861 PAW double counting = 18952.14208757 -18807.67324297 entropy T*S EENTRO = 0.05140521 eigenvalues EBANDS = -2131.10070168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13691221 eV energy without entropy = -383.18831742 energy(sigma->0) = -383.15404728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3708309E-03 (-0.8615691E-06) number of electron 184.0000048 magnetization augmentation part 6.1398412 magnetization Broyden mixing: rms(total) = 0.58782E-03 rms(broyden)= 0.58769E-03 rms(prec ) = 0.67882E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6653 8.2844 4.9448 2.6083 2.6083 1.9492 1.9492 1.1046 1.1046 0.9241 0.9241 1.0871 1.0871 1.0016 0.8100 0.8100 0.7017 0.7017 0.7882 0.7539 0.4402 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.63523557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42248559 PAW double counting = 18952.04245805 -18807.57357210 entropy T*S EENTRO = 0.05139054 eigenvalues EBANDS = -2131.07970079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13728304 eV energy without entropy = -383.18867358 energy(sigma->0) = -383.15441322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2772124E-03 (-0.1817486E-05) number of electron 184.0000048 magnetization augmentation part 6.1398805 magnetization Broyden mixing: rms(total) = 0.44868E-03 rms(broyden)= 0.44662E-03 rms(prec ) = 0.50479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6407 8.2923 5.2220 2.6465 2.5380 1.9375 1.4633 1.4633 1.1146 1.1146 0.9208 0.9208 1.0404 1.0404 0.8114 0.8114 0.8953 0.8294 0.7988 0.7034 0.7034 0.4402 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.66176046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42216488 PAW double counting = 18951.95136921 -18807.48243396 entropy T*S EENTRO = 0.05134259 eigenvalues EBANDS = -2131.05313376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13756025 eV energy without entropy = -383.18890284 energy(sigma->0) = -383.15467445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4956625E-04 (-0.2234274E-06) number of electron 184.0000048 magnetization augmentation part 6.1398485 magnetization Broyden mixing: rms(total) = 0.28663E-03 rms(broyden)= 0.28650E-03 rms(prec ) = 0.33733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6621 8.4649 5.3580 2.9096 2.5111 2.0202 1.5962 1.3679 1.3679 1.2183 1.2183 0.9245 0.9245 1.0218 1.0218 0.8130 0.8130 0.7028 0.7028 0.8861 0.7778 0.7778 0.4402 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.67292365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42260520 PAW double counting = 18952.07471754 -18807.60595617 entropy T*S EENTRO = 0.05135270 eigenvalues EBANDS = -2131.04229669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13760982 eV energy without entropy = -383.18896252 energy(sigma->0) = -383.15472739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9371101E-04 (-0.3597169E-06) number of electron 184.0000048 magnetization augmentation part 6.1398034 magnetization Broyden mixing: rms(total) = 0.26314E-03 rms(broyden)= 0.26302E-03 rms(prec ) = 0.29506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6825 8.5274 5.8174 3.2478 2.5067 2.0282 2.0282 1.1611 1.1611 1.1579 1.1579 1.1784 1.1784 0.9169 0.9169 1.1347 0.8073 0.8073 0.7029 0.7029 0.8198 0.8198 0.7732 0.4402 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.68915035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42271639 PAW double counting = 18951.86266867 -18807.39391026 entropy T*S EENTRO = 0.05135678 eigenvalues EBANDS = -2131.02627601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13770353 eV energy without entropy = -383.18906031 energy(sigma->0) = -383.15482246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4848841E-04 (-0.1360198E-06) number of electron 184.0000048 magnetization augmentation part 6.1398104 magnetization Broyden mixing: rms(total) = 0.21693E-03 rms(broyden)= 0.21689E-03 rms(prec ) = 0.24312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6928 8.6389 5.9374 3.3961 2.5042 2.1653 2.1653 1.2254 1.2254 1.4717 0.9227 0.9227 1.1229 1.1229 1.1284 1.1284 0.8117 0.8117 0.8975 0.8975 0.7034 0.7034 0.8039 0.7841 0.4402 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.68813222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42238174 PAW double counting = 18951.81252722 -18807.34365185 entropy T*S EENTRO = 0.05135986 eigenvalues EBANDS = -2131.02712802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13775202 eV energy without entropy = -383.18911188 energy(sigma->0) = -383.15487197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2424622E-04 (-0.1499777E-06) number of electron 184.0000048 magnetization augmentation part 6.1398507 magnetization Broyden mixing: rms(total) = 0.17191E-03 rms(broyden)= 0.17176E-03 rms(prec ) = 0.18753E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6876 8.6592 6.1034 3.5545 2.5019 2.1928 2.1928 1.1131 1.1131 1.2641 1.2641 1.3500 1.3500 0.9211 0.9211 1.0642 1.0642 0.8113 0.8113 0.9920 0.7031 0.7031 0.8159 0.8159 0.7683 0.4402 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.69166844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42223552 PAW double counting = 18951.86290243 -18807.39396819 entropy T*S EENTRO = 0.05136427 eigenvalues EBANDS = -2131.02353310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13777627 eV energy without entropy = -383.18914053 energy(sigma->0) = -383.15489769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1040766E-04 (-0.4480044E-07) number of electron 184.0000048 magnetization augmentation part 6.1398499 magnetization Broyden mixing: rms(total) = 0.82481E-04 rms(broyden)= 0.81935E-04 rms(prec ) = 0.93913E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7112 8.6766 6.3624 3.7883 2.4291 2.4291 1.7382 1.7382 1.6921 1.1617 1.1617 1.3786 1.3786 0.9223 0.9223 1.0839 1.0839 0.9963 0.9963 0.8112 0.8112 0.7030 0.7030 0.8201 0.8201 0.7661 0.3884 0.4402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.69938601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42240590 PAW double counting = 18951.88844697 -18807.41957747 entropy T*S EENTRO = 0.05137627 eigenvalues EBANDS = -2131.01594358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13778667 eV energy without entropy = -383.18916294 energy(sigma->0) = -383.15491210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1260065E-04 (-0.7097053E-07) number of electron 184.0000048 magnetization augmentation part 6.1398263 magnetization Broyden mixing: rms(total) = 0.15753E-03 rms(broyden)= 0.15732E-03 rms(prec ) = 0.17371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7403 8.7329 6.7911 4.2970 2.7118 2.5153 2.0314 2.0314 1.4453 1.4453 1.0632 1.0632 1.1871 1.1871 1.0958 1.0958 0.9228 0.9228 0.8105 0.8105 0.3884 0.4402 0.7031 0.7031 0.9491 0.8883 0.8883 0.8345 0.7735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.70674010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42252817 PAW double counting = 18951.92503039 -18807.45619858 entropy T*S EENTRO = 0.05138286 eigenvalues EBANDS = -2131.00869325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13779927 eV energy without entropy = -383.18918213 energy(sigma->0) = -383.15492689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6016899E-05 (-0.2995178E-07) number of electron 184.0000048 magnetization augmentation part 6.1398263 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15308.39318565 -Hartree energ DENC = -21667.70560146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42240584 PAW double counting = 18951.91712377 -18807.44823562 entropy T*S EENTRO = 0.05137231 eigenvalues EBANDS = -2131.00976137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13780529 eV energy without entropy = -383.18917760 energy(sigma->0) = -383.15492939 -------------------------------------------------------------------------------------------------------- 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 -57.5429 2 -57.3934 3 -57.9407 4 -57.6570 5 -57.5519 6 -58.0793 7 -93.0153 8 -93.4870 9 -92.9840 10 -92.7345 11 -92.7768 12 -93.1483 13 -93.6064 14 -93.1220 15 -92.8243 16 -92.7517 17 -79.3295 18 -79.6601 19 -80.4026 20 -80.2104 21 -79.5742 22 -79.7787 23 -80.5313 24 -80.3141 25 -71.9253 26 -72.2305 27 -72.1856 28 -71.9264 29 -72.1437 30 -72.2981 31 -41.6699 32 -41.5744 33 -43.3754 34 -41.1881 35 -41.1422 36 -41.2485 37 -41.7371 38 -41.7733 39 -41.7061 40 -44.7228 41 -44.6547 42 -39.6615 43 -39.7249 44 -39.6953 45 -39.6097 46 -39.7417 47 -39.8167 48 -42.9140 49 -42.9309 50 -42.8525 51 -42.9129 52 -41.8368 53 -41.7355 54 -43.5758 55 -41.3922 56 -41.4147 57 -41.4312 58 -41.8709 59 -41.8885 60 -41.8347 61 -44.8581 62 -44.7815 63 -39.9398 64 -39.8140 65 -39.8547 66 -39.8459 67 -39.6977 68 -39.7888 69 -42.8884 70 -42.8881 71 -43.0117 72 -43.0287 E-fermi : -5.1633 XC(G=0): -1.0198 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1048 2.00000 2 -24.9743 2.00000 3 -24.5617 2.00000 4 -24.4160 2.00000 5 -24.1601 2.00000 6 -24.0311 2.00000 7 -23.6311 2.00000 8 -23.4962 2.00000 9 -20.5950 2.00000 10 -20.4884 2.00000 11 -20.3320 2.00000 12 -20.3031 2.00000 13 -19.5274 2.00000 14 -19.4563 2.00000 15 -17.3625 2.00000 16 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0.031 -0.006 -3.072 1.329 -0.076 -0.158 0.039 -0.008 -0.017 0.004 0.100 -0.076 1.591 -0.001 -0.005 0.137 -0.003 0.005 0.200 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.040 0.039 -0.005 0.001 1.602 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4779.30066 4659.36088 5869.71885 702.31799 -480.62977 1202.00580 Hartree 6738.02405 6785.96186 8143.72150 615.45793 -412.13314 1166.93335 E(xc) -723.85638 -724.31062 -724.05791 0.17076 -0.28838 -0.06613 Local -13506.21540-13434.93137-15983.92838 -1313.67081 872.48810 -2373.90018 n-local -65.31916 -61.38974 -63.96455 -0.34387 0.09688 -1.86306 augment 10.84868 10.11155 10.01284 -0.30101 1.38857 0.02485 Kinetic 2747.66054 2741.48147 2723.30098 -1.43024 19.09480 8.97042 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.7942702 -10.9532147 -12.4339396 2.2007437 0.0170667 2.1050508 in kB -1.2095140 -1.9498880 -2.2134862 0.3917757 0.0030382 0.3747405 external PRESSURE = -1.7909627 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.618E-12 0.995E-13 -.462E-12 -.352E+02 0.554E+02 0.324E+02 -.331E-03 -.523E-05 0.487E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.64210 10.51442 5.04371 -0.022367 -0.004609 -0.020075 8.20123 7.91004 4.31250 -0.002738 -0.012473 -0.000693 4.29555 9.09034 3.56242 0.001504 0.004755 -0.006151 19.25830 12.83317 7.14806 -0.093330 -0.232351 0.010083 16.43265 11.66935 7.33136 -0.081672 0.151831 -0.039734 17.66725 15.54170 7.14290 0.018843 -0.013256 0.004093 8.25833 9.77423 4.41577 -0.063789 -0.017107 -0.022762 5.24332 10.68424 3.82934 -0.030868 0.007419 -0.006587 10.98947 10.76323 5.54986 0.039173 -0.082344 0.005632 13.60765 9.45871 5.48169 -0.272674 -0.468867 -0.279034 11.41994 8.39928 7.43471 0.053518 0.215728 -0.077893 18.07674 11.55632 6.48515 -0.002789 -0.132801 -0.164194 19.10669 14.55050 6.46772 0.074072 -0.086013 0.017880 18.89507 8.45978 6.37114 0.023816 0.175961 0.135546 16.93911 6.44246 5.31626 0.108954 0.011907 0.108815 16.78874 7.35866 8.24542 0.049597 0.039645 0.074348 8.63611 10.43101 2.94655 -0.014984 -0.003418 -0.018136 9.44529 10.18919 5.48356 -0.061274 0.048748 0.047034 5.97719 11.20641 2.41617 -0.008219 0.013656 -0.007976 4.18069 11.90410 4.23565 -0.016102 -0.003622 0.013524 17.87911 11.70345 4.83889 0.005258 0.079627 0.137922 18.60419 10.02639 6.78785 0.144735 0.013488 0.023310 18.97044 14.31712 4.81433 0.023499 0.040273 0.015355 20.52854 15.37739 6.70340 0.067674 0.135943 -0.072609 12.00536 9.47734 6.17003 0.018557 -0.027570 -0.047297 10.55354 9.17135 8.71772 0.068679 -0.074260 -0.100832 14.05685 11.12147 5.43062 -0.070323 -0.208078 0.061471 17.52859 7.42971 6.65131 -0.027884 -0.072010 -0.177993 17.85330 7.73586 9.54280 0.052861 -0.008896 0.038709 17.98893 5.18638 4.75314 -0.050615 0.059703 0.017748 6.29380 9.94253 5.92081 -0.001782 -0.000797 0.003152 6.87899 11.53085 5.40518 0.005656 0.002444 -0.001499 7.87215 10.83876 2.48679 0.007180 -0.005174 -0.000700 8.04556 7.44911 5.29970 -0.003035 0.003250 -0.006479 9.15257 7.52860 3.91067 -0.007200 0.002196 0.003304 7.39770 7.56970 3.64117 0.004063 -0.002110 0.004424 3.49963 9.21498 2.81196 0.003772 0.002067 0.000219 3.82873 8.73675 4.49546 0.000465 0.005658 -0.001128 4.96596 8.29239 3.20880 -0.004066 -0.000112 -0.001322 5.41937 11.66366 1.76678 0.004118 -0.004414 0.010840 3.32894 11.65547 4.62579 0.011455 -0.005538 -0.003456 11.48368 11.15490 4.20249 -0.100132 -0.004190 -0.003822 10.97339 11.93686 6.47628 0.004899 -0.030316 -0.030892 14.39317 8.48224 6.31976 0.009318 0.183343 -0.118759 13.71338 9.01829 4.03620 -0.122364 -0.013056 0.299135 10.48175 7.41989 6.82542 -0.058979 -0.077798 0.045984 12.62082 7.73160 8.01219 -0.032116 -0.008932 0.004017 9.60786 9.50442 8.54176 0.010299 0.014536 0.026825 11.03862 9.78459 9.37042 -0.032302 -0.020609 -0.032698 14.90475 11.31846 4.89995 0.051368 0.307885 0.010037 14.08011 11.55433 6.35466 0.160766 0.190256 -0.199881 19.05299 12.83032 8.23272 0.264126 0.095932 0.029603 20.27827 12.45653 6.96826 0.095931 0.161939 0.111606 18.25777 12.52793 4.46138 -0.078936 -0.074183 0.102018 16.41733 11.53306 8.42962 0.132950 0.038323 -0.305056 15.94596 10.80396 6.85283 -0.366534 0.171689 0.354894 15.90348 12.61001 7.05815 0.099534 -0.426371 0.159354 17.64436 16.55028 6.70228 -0.000266 0.010016 -0.009129 17.72785 15.65493 8.23678 0.012732 -0.004719 -0.001843 16.70339 15.06205 6.91587 0.015453 -0.017427 -0.012575 19.20296 15.06604 4.24388 -0.000346 0.024047 -0.049554 20.53323 16.06996 7.37846 0.032812 0.102784 0.054992 19.23447 8.37090 4.92127 0.009758 -0.047469 -0.053253 20.06944 8.06324 7.19884 0.019511 -0.066568 -0.022554 15.68944 5.80389 5.81258 -0.026880 -0.014396 0.001946 16.69637 7.30268 4.12673 -0.010212 0.017903 -0.023342 15.68163 8.35043 8.35950 -0.003833 -0.004649 0.009287 16.27169 5.97177 8.41936 -0.003777 -0.026179 -0.000193 18.03934 8.70992 9.77352 0.002415 -0.077925 -0.009120 18.66255 7.15305 9.74830 -0.034728 0.056886 -0.006192 18.72924 5.41134 4.09300 0.004741 0.004598 -0.015680 18.27736 4.43181 5.37150 -0.006947 -0.013834 0.007989 ----------------------------------------------------------------------------------- total drift: 0.050496 -0.043316 0.020594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1378052904 eV energy without entropy= -383.1891775979 energy(sigma->0) = -383.15492939 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.192 4 0.672 1.503 0.013 2.188 5 0.672 1.506 0.017 2.194 6 0.671 1.504 0.017 2.192 7 0.667 0.962 0.335 1.965 8 0.672 0.958 0.318 1.948 9 0.679 0.960 0.266 1.905 10 0.681 0.984 0.237 1.902 11 0.679 0.978 0.232 1.889 12 0.668 0.968 0.340 1.976 13 0.673 0.963 0.321 1.957 14 0.674 0.965 0.274 1.913 15 0.679 0.978 0.233 1.891 16 0.680 0.981 0.238 1.899 17 1.244 2.950 0.010 4.204 18 1.236 2.973 0.005 4.214 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.944 0.010 4.198 22 1.233 2.979 0.004 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.947 0.011 4.203 25 0.974 2.191 0.006 3.171 26 0.963 2.232 0.014 3.209 27 0.975 2.224 0.015 3.214 28 0.975 2.194 0.006 3.174 29 0.961 2.240 0.014 3.215 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.150 0.001 0.000 0.151 45 0.149 0.001 0.000 0.150 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.160 0.002 0.000 0.162 56 0.161 0.002 0.000 0.163 57 0.160 0.002 0.000 0.162 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 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 715.217 User time (sec): 637.051 System time (sec): 78.166 Elapsed time (sec): 716.107 Maximum memory used (kb): 1305576. Average memory used (kb): N/A Minor page faults: 380354 Major page faults: 0 Voluntary context switches: 13668