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 00:55:25 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 0.359 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.85 4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.85 6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.413 0.579 0.419- 20 1.66 19 1.68 3 1.85 1 1.86 9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.85 4 1.88 13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.73 28 1.75 17 0.343 0.563 0.609- 33 0.98 7 1.65 18 0.287 0.481 0.526- 9 1.64 7 1.65 19 0.415 0.622 0.514- 40 0.97 8 1.68 20 0.414 0.629 0.331- 41 0.97 8 1.66 21 0.608 0.331 0.494- 54 0.98 12 1.65 22 0.601 0.456 0.431- 14 1.65 12 1.65 23 0.583 0.219 0.385- 61 0.97 13 1.68 24 0.597 0.221 0.211- 62 0.97 13 1.67 25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76 26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72 27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73 28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76 29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.73 30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72 31 0.358 0.495 0.373- 1 1.10 32 0.334 0.573 0.401- 1 1.10 33 0.367 0.595 0.596- 17 0.98 34 0.368 0.386 0.521- 2 1.10 35 0.358 0.409 0.634- 2 1.10 36 0.407 0.438 0.578- 2 1.10 37 0.494 0.548 0.412- 3 1.10 38 0.461 0.490 0.352- 3 1.10 39 0.463 0.488 0.470- 3 1.10 40 0.441 0.652 0.524- 19 0.97 41 0.442 0.638 0.302- 20 0.97 42 0.228 0.532 0.635- 9 1.49 43 0.209 0.513 0.479- 9 1.49 44 0.166 0.332 0.688- 10 1.49 45 0.202 0.428 0.762- 10 1.49 46 0.276 0.316 0.549- 11 1.49 47 0.197 0.284 0.544- 11 1.49 48 0.258 0.374 0.383- 26 1.02 49 0.203 0.361 0.377- 26 1.02 50 0.131 0.499 0.697- 27 1.02 51 0.108 0.446 0.623- 27 1.02 52 0.564 0.379 0.263- 4 1.10 53 0.619 0.352 0.289- 4 1.10 54 0.606 0.284 0.476- 21 0.98 55 0.502 0.420 0.418- 5 1.09 56 0.518 0.410 0.530- 5 1.10 57 0.503 0.340 0.465- 5 1.10 58 0.497 0.194 0.263- 6 1.10 59 0.497 0.271 0.204- 6 1.10 60 0.486 0.270 0.320- 6 1.10 61 0.585 0.171 0.383- 23 0.97 62 0.584 0.217 0.152- 24 0.97 63 0.667 0.472 0.540- 14 1.49 64 0.677 0.500 0.383- 14 1.49 65 0.608 0.671 0.604- 15 1.49 66 0.620 0.556 0.659- 15 1.49 67 0.556 0.634 0.415- 16 1.50 68 0.623 0.704 0.426- 16 1.49 69 0.600 0.577 0.268- 29 1.02 70 0.648 0.619 0.274- 29 1.02 71 0.710 0.592 0.651- 30 1.02 72 0.706 0.668 0.606- 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) 0.358523420 0.535671880 0.423029970 0.371128320 0.426684630 0.569427380 0.462139910 0.521866640 0.412111090 0.583432730 0.347033980 0.308907590 0.520202410 0.387661110 0.463085720 0.506587110 0.247315040 0.267329080 0.339443140 0.502643600 0.534027020 0.413391630 0.578606580 0.418569110 0.234240290 0.486227680 0.556673740 0.178579610 0.403233070 0.680018590 0.230188030 0.337542300 0.524164230 0.578886890 0.380193340 0.426085120 0.567483070 0.257963040 0.290923130 0.645026340 0.500355060 0.459588980 0.636086120 0.609212390 0.596981320 0.605595290 0.635204810 0.407803830 0.342779900 0.562870430 0.609281520 0.286558100 0.480549040 0.526091950 0.415363760 0.622200660 0.514041780 0.413928510 0.629065320 0.330666140 0.607545170 0.331397780 0.493991230 0.601225910 0.455562320 0.430821430 0.582661950 0.219267130 0.385212370 0.597198920 0.221019770 0.211058350 0.214604770 0.407546030 0.588146780 0.231418190 0.349824130 0.410531140 0.131045340 0.451520660 0.672845760 0.629452890 0.581427460 0.486558300 0.616686830 0.615906870 0.297858250 0.688796460 0.628982640 0.633327370 0.358087810 0.495244840 0.372960010 0.333589770 0.572767300 0.400978140 0.366528620 0.595068080 0.596219550 0.367799830 0.385674520 0.520942520 0.358463970 0.408607770 0.633932270 0.406848200 0.437654220 0.577714670 0.494449670 0.547954940 0.411912470 0.461013420 0.490395660 0.351937690 0.462920670 0.487998980 0.469524900 0.440613520 0.651537800 0.524119870 0.442430010 0.637551770 0.302337940 0.228478600 0.531916770 0.634658290 0.208745190 0.512836100 0.478968580 0.165699520 0.331524190 0.688142130 0.201620480 0.427582940 0.761887950 0.276112420 0.315867170 0.549069740 0.197065550 0.284145890 0.544483790 0.257835690 0.373910470 0.382646930 0.202940110 0.360595250 0.376588360 0.130870810 0.499128510 0.696562600 0.108388290 0.445590110 0.623038870 0.564013970 0.378784810 0.262904170 0.618760180 0.352159090 0.289296520 0.605757000 0.284325110 0.476422050 0.501547620 0.419871010 0.417927980 0.518295960 0.410454710 0.529602850 0.502743130 0.339561660 0.465128180 0.497263790 0.194201730 0.262722770 0.497318160 0.271454830 0.203970270 0.486180090 0.270176540 0.320125070 0.585469170 0.170934800 0.382988270 0.583986540 0.216913470 0.152346270 0.667056520 0.471658310 0.540265140 0.676731070 0.500054010 0.382914000 0.608474120 0.671238440 0.603580310 0.619633070 0.556194570 0.658620410 0.555814810 0.634345670 0.415177410 0.622577510 0.704057820 0.425613790 0.600335120 0.577381490 0.267843190 0.648321830 0.619443720 0.273642010 0.710125400 0.591797340 0.651100940 0.705723740 0.668008530 0.606109150 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) 0.35852342 0.53567188 0.42302997 0.37112832 0.42668463 0.56942738 0.46213991 0.52186664 0.41211109 0.58343273 0.34703398 0.30890759 0.52020241 0.38766111 0.46308572 0.50658711 0.24731504 0.26732908 0.33944314 0.50264360 0.53402702 0.41339163 0.57860658 0.41856911 0.23424029 0.48622768 0.55667374 0.17857961 0.40323307 0.68001859 0.23018803 0.33754230 0.52416423 0.57888689 0.38019334 0.42608512 0.56748307 0.25796304 0.29092313 0.64502634 0.50035506 0.45958898 0.63608612 0.60921239 0.59698132 0.60559529 0.63520481 0.40780383 0.34277990 0.56287043 0.60928152 0.28655810 0.48054904 0.52609195 0.41536376 0.62220066 0.51404178 0.41392851 0.62906532 0.33066614 0.60754517 0.33139778 0.49399123 0.60122591 0.45556232 0.43082143 0.58266195 0.21926713 0.38521237 0.59719892 0.22101977 0.21105835 0.21460477 0.40754603 0.58814678 0.23141819 0.34982413 0.41053114 0.13104534 0.45152066 0.67284576 0.62945289 0.58142746 0.48655830 0.61668683 0.61590687 0.29785825 0.68879646 0.62898264 0.63332737 0.35808781 0.49524484 0.37296001 0.33358977 0.57276730 0.40097814 0.36652862 0.59506808 0.59621955 0.36779983 0.38567452 0.52094252 0.35846397 0.40860777 0.63393227 0.40684820 0.43765422 0.57771467 0.49444967 0.54795494 0.41191247 0.46101342 0.49039566 0.35193769 0.46292067 0.48799898 0.46952490 0.44061352 0.65153780 0.52411987 0.44243001 0.63755177 0.30233794 0.22847860 0.53191677 0.63465829 0.20874519 0.51283610 0.47896858 0.16569952 0.33152419 0.68814213 0.20162048 0.42758294 0.76188795 0.27611242 0.31586717 0.54906974 0.19706555 0.28414589 0.54448379 0.25783569 0.37391047 0.38264693 0.20294011 0.36059525 0.37658836 0.13087081 0.49912851 0.69656260 0.10838829 0.44559011 0.62303887 0.56401397 0.37878481 0.26290417 0.61876018 0.35215909 0.28929652 0.60575700 0.28432511 0.47642205 0.50154762 0.41987101 0.41792798 0.51829596 0.41045471 0.52960285 0.50274313 0.33956166 0.46512818 0.49726379 0.19420173 0.26272277 0.49731816 0.27145483 0.20397027 0.48618009 0.27017654 0.32012507 0.58546917 0.17093480 0.38298827 0.58398654 0.21691347 0.15234627 0.66705652 0.47165831 0.54026514 0.67673107 0.50005401 0.38291400 0.60847412 0.67123844 0.60358031 0.61963307 0.55619457 0.65862041 0.55581481 0.63434567 0.41517741 0.62257751 0.70405782 0.42561379 0.60033512 0.57738149 0.26784319 0.64832183 0.61944372 0.27364201 0.71012540 0.59179734 0.65110094 0.70572374 0.66800853 0.60610915 position of ions in cartesian coordinates (Angst): 10.75570260 10.71343760 6.34544955 11.13384960 8.53369260 8.54141070 13.86419730 10.43733280 6.18166635 17.50298190 6.94067960 4.63361385 15.60607230 7.75322220 6.94628580 15.19761330 4.94630080 4.00993620 10.18329420 10.05287200 8.01040530 12.40174890 11.57213160 6.27853665 7.02720870 9.72455360 8.35010610 5.35738830 8.06466140 10.20027885 6.90564090 6.75084600 7.86246345 17.36660670 7.60386680 6.39127680 17.02449210 5.15926080 4.36384695 19.35079020 10.00710120 6.89383470 19.08258360 12.18424780 8.95471980 18.16785870 12.70409620 6.11705745 10.28339700 11.25740860 9.13922280 8.59674300 9.61098080 7.89137925 12.46091280 12.44401320 7.71062670 12.41785530 12.58130640 4.95999210 18.22635510 6.62795560 7.40986845 18.03677730 9.11124640 6.46232145 17.47985850 4.38534260 5.77818555 17.91596760 4.42039540 3.16587525 6.43814310 8.15092060 8.82220170 6.94254570 6.99648260 6.15796710 3.93136020 9.03041320 10.09268640 18.88358670 11.62854920 7.29837450 18.50060490 12.31813740 4.46787375 20.66389380 12.57965280 9.49991055 10.74263430 9.90489680 5.59440015 10.00769310 11.45534600 6.01467210 10.99585860 11.90136160 8.94329325 11.03399490 7.71349040 7.81413780 10.75391910 8.17215540 9.50898405 12.20544600 8.75308440 8.66572005 14.83349010 10.95909880 6.17868705 13.83040260 9.80791320 5.27906535 13.88762010 9.75997960 7.04287350 13.21840560 13.03075600 7.86179805 13.27290030 12.75103540 4.53506910 6.85435800 10.63833540 9.51987435 6.26235570 10.25672200 7.18452870 4.97098560 6.63048380 10.32213195 6.04861440 8.55165880 11.42831925 8.28337260 6.31734340 8.23604610 5.91196650 5.68291780 8.16725685 7.73507070 7.47820940 5.73970395 6.08820330 7.21190500 5.64882540 3.92612430 9.98257020 10.44843900 3.25164870 8.91180220 9.34558305 16.92041910 7.57569620 3.94356255 18.56280540 7.04318180 4.33944780 18.17271000 5.68650220 7.14633075 15.04642860 8.39742020 6.26891970 15.54887880 8.20909420 7.94404275 15.08229390 6.79123320 6.97692270 14.91791370 3.88403460 3.94084155 14.91954480 5.42909660 3.05955405 14.58540270 5.40353080 4.80187605 17.56407510 3.41869600 5.74482405 17.51959620 4.33826940 2.28519405 20.01169560 9.43316620 8.10397710 20.30193210 10.00108020 5.74371000 18.25422360 13.42476880 9.05370465 18.58899210 11.12389140 9.87930615 16.67444430 12.68691340 6.22766115 18.67732530 14.08115640 6.38420685 18.01005360 11.54762980 4.01764785 19.44965490 12.38887440 4.10463015 21.30376200 11.83594680 9.76651410 21.17171220 13.36017060 9.09163725 -------------------------------------------------------------------------------------------------------- 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 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2398 Maximum index for augmentation-charges 4248 (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) : 0.1621624E+04 (-0.4228846E+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 = 15291.13333335 -Hartree energ DENC = -20806.72065690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04429366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02030635 eigenvalues EBANDS = -932.70334111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1621.62388754 eV energy without entropy = 1621.60358119 energy(sigma->0) = 1621.61711875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320018E+04 (-0.1241439E+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 = 15291.13333335 -Hartree energ DENC = -20806.72065690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04429366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00466453 eigenvalues EBANDS = -2252.69655531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 301.60570245 eV energy without entropy = 301.61036699 energy(sigma->0) = 301.60725730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6595561E+03 (-0.6551091E+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 = 15291.13333335 -Hartree energ DENC = -20806.72065690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04429366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01317828 eigenvalues EBANDS = -2912.27050127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.95040069 eV energy without entropy = -357.96357897 energy(sigma->0) = -357.95479345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7537487E+02 (-0.7510004E+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 = 15291.13333335 -Hartree energ DENC = -20806.72065690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04429366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03043186 eigenvalues EBANDS = -2987.66261986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.32526570 eV energy without entropy = -433.35569756 energy(sigma->0) = -433.33540966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1691044E+01 (-0.1688613E+01) number of electron 184.0000016 magnetization augmentation part 8.2976187 magnetization Broyden mixing: rms(total) = 0.42729E+01 rms(broyden)= 0.42703E+01 rms(prec ) = 0.44330E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -20806.72065690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04429366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03065319 eigenvalues EBANDS = -2989.35388539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.01630990 eV energy without entropy = -435.04696309 energy(sigma->0) = -435.02652763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4609469E+02 (-0.1506942E+02) number of electron 184.0000012 magnetization augmentation part 6.3996573 magnetization Broyden mixing: rms(total) = 0.20875E+01 rms(broyden)= 0.20868E+01 rms(prec ) = 0.21254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21233.66504796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39134443 PAW double counting = 10143.48998454 -9998.01796295 entropy T*S EENTRO = 0.04530032 eigenvalues EBANDS = -2536.54027297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92161563 eV energy without entropy = -388.96691596 energy(sigma->0) = -388.93671574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3493420E+01 (-0.1273732E+01) number of electron 184.0000011 magnetization augmentation part 6.1052811 magnetization Broyden mixing: rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01 rms(prec ) = 0.10690E+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 = 15291.13333335 -Hartree energ DENC = -21374.07802746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.59753765 PAW double counting = 15072.29294838 -14927.54459368 entropy T*S EENTRO = 0.04692767 eigenvalues EBANDS = -2400.11802753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.42819603 eV energy without entropy = -385.47512369 energy(sigma->0) = -385.44383858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1430243E+01 (-0.2670274E+00) number of electron 184.0000012 magnetization augmentation part 6.2012143 magnetization Broyden mixing: rms(total) = 0.42903E+00 rms(broyden)= 0.42897E+00 rms(prec ) = 0.44736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 2.2617 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21444.57307261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.57555147 PAW double counting = 17327.09765774 -17182.56353592 entropy T*S EENTRO = 0.01529698 eigenvalues EBANDS = -2331.92488930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.99795269 eV energy without entropy = -384.01324967 energy(sigma->0) = -384.00305168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5639344E+00 (-0.6092990E-01) number of electron 184.0000012 magnetization augmentation part 6.1726879 magnetization Broyden mixing: rms(total) = 0.10204E+00 rms(broyden)= 0.10196E+00 rms(prec ) = 0.12130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 2.2687 1.0406 1.0406 1.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21524.44155742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.72550806 PAW double counting = 19001.99315865 -18857.75965223 entropy T*S EENTRO = 0.03075632 eigenvalues EBANDS = -2255.35727062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43401830 eV energy without entropy = -383.46477462 energy(sigma->0) = -383.44427040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6065836E-01 (-0.2165156E-01) number of electron 184.0000012 magnetization augmentation part 6.1593432 magnetization Broyden mixing: rms(total) = 0.91230E-01 rms(broyden)= 0.91075E-01 rms(prec ) = 0.10638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2289 2.2726 1.3020 0.9965 0.9965 0.5770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21547.44534184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35616911 PAW double counting = 19077.56985202 -18933.28854412 entropy T*S EENTRO = 0.04048329 eigenvalues EBANDS = -2232.98101735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37335994 eV energy without entropy = -383.41384323 energy(sigma->0) = -383.38685437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1092106E-01 (-0.1138591E-01) number of electron 184.0000013 magnetization augmentation part 6.1582395 magnetization Broyden mixing: rms(total) = 0.67705E-01 rms(broyden)= 0.67504E-01 rms(prec ) = 0.82195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 2.2225 1.4989 1.0695 1.0695 0.8224 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21553.03038111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46734981 PAW double counting = 19081.51286368 -18937.20820448 entropy T*S EENTRO = 0.04318474 eigenvalues EBANDS = -2227.52229046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36243888 eV energy without entropy = -383.40562361 energy(sigma->0) = -383.37683379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1843237E-01 (-0.1816768E-02) number of electron 184.0000013 magnetization augmentation part 6.1594833 magnetization Broyden mixing: rms(total) = 0.39404E-01 rms(broyden)= 0.39389E-01 rms(prec ) = 0.54184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 2.2349 2.2349 1.1723 1.1723 1.0473 0.7135 0.4469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21564.96459353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67838990 PAW double counting = 19070.81226489 -18926.45967692 entropy T*S EENTRO = 0.04229656 eigenvalues EBANDS = -2215.82772636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34400651 eV energy without entropy = -383.38630307 energy(sigma->0) = -383.35810536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1110436E-01 (-0.2615312E-02) number of electron 184.0000012 magnetization augmentation part 6.1575130 magnetization Broyden mixing: rms(total) = 0.41721E-01 rms(broyden)= 0.41583E-01 rms(prec ) = 0.51360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 2.5377 2.5377 1.0867 1.0867 0.9280 0.9280 0.4730 0.4730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21585.59201809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06366019 PAW double counting = 19067.90069132 -18923.49596595 entropy T*S EENTRO = 0.04199711 eigenvalues EBANDS = -2195.62630568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33290215 eV energy without entropy = -383.37489926 energy(sigma->0) = -383.34690119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1111799E-02 (-0.3071810E-02) number of electron 184.0000012 magnetization augmentation part 6.1558654 magnetization Broyden mixing: rms(total) = 0.37422E-01 rms(broyden)= 0.37217E-01 rms(prec ) = 0.44637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 2.6683 2.6683 1.1240 1.1240 1.0428 1.0428 0.7417 0.4456 0.3193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21593.92881127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18437654 PAW double counting = 19045.89319574 -18901.46800103 entropy T*S EENTRO = 0.04250818 eigenvalues EBANDS = -2187.43009746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33179036 eV energy without entropy = -383.37429854 energy(sigma->0) = -383.34595975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5670703E-02 (-0.2690552E-02) number of electron 184.0000013 magnetization augmentation part 6.1534300 magnetization Broyden mixing: rms(total) = 0.27535E-01 rms(broyden)= 0.27406E-01 rms(prec ) = 0.33417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 3.1379 2.5559 1.0993 1.0993 1.0896 1.0896 0.9542 0.5291 0.5291 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21602.32369925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28964244 PAW double counting = 19027.31313676 -18882.87977632 entropy T*S EENTRO = 0.04363568 eigenvalues EBANDS = -2179.15543931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33746106 eV energy without entropy = -383.38109674 energy(sigma->0) = -383.35200629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3988391E-02 (-0.3990739E-03) number of electron 184.0000013 magnetization augmentation part 6.1529933 magnetization Broyden mixing: rms(total) = 0.12109E-01 rms(broyden)= 0.12042E-01 rms(prec ) = 0.17478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 3.3225 2.5200 1.3131 1.3131 0.9659 0.9659 0.9873 0.9873 0.5436 0.5436 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21607.53374253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34861244 PAW double counting = 19019.06733646 -18874.62609595 entropy T*S EENTRO = 0.04173476 eigenvalues EBANDS = -2174.01433356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34144945 eV energy without entropy = -383.38318421 energy(sigma->0) = -383.35536104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1182325E-01 (-0.3475149E-03) number of electron 184.0000013 magnetization augmentation part 6.1529799 magnetization Broyden mixing: rms(total) = 0.13407E-01 rms(broyden)= 0.13385E-01 rms(prec ) = 0.16930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 4.2935 2.4412 2.1020 0.9685 0.9685 1.0587 1.0587 1.0834 1.0834 0.5158 0.5158 0.3270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21613.85872402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39901494 PAW double counting = 19012.16532316 -18867.72347351 entropy T*S EENTRO = 0.04211651 eigenvalues EBANDS = -2167.75256871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35327270 eV energy without entropy = -383.39538921 energy(sigma->0) = -383.36731153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1048059E-01 (-0.2752703E-03) number of electron 184.0000013 magnetization augmentation part 6.1528099 magnetization Broyden mixing: rms(total) = 0.68204E-02 rms(broyden)= 0.67702E-02 rms(prec ) = 0.87413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 5.1038 2.4647 2.4647 1.0975 1.0975 1.0407 1.0895 1.0895 0.9688 0.9688 0.5145 0.5145 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21620.96019346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44726076 PAW double counting = 19002.93920018 -18858.49321972 entropy T*S EENTRO = 0.04120224 eigenvalues EBANDS = -2160.71304224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36375329 eV energy without entropy = -383.40495553 energy(sigma->0) = -383.37748737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8629280E-02 (-0.1124704E-03) number of electron 184.0000013 magnetization augmentation part 6.1528809 magnetization Broyden mixing: rms(total) = 0.54671E-02 rms(broyden)= 0.54555E-02 rms(prec ) = 0.65807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 5.8816 2.6352 2.5302 1.5350 1.2399 1.2399 1.0427 1.0427 0.9425 0.9425 0.7155 0.5125 0.5125 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21624.03322732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45576983 PAW double counting = 19002.46950462 -18858.02332095 entropy T*S EENTRO = 0.04141232 eigenvalues EBANDS = -2157.65756001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37238257 eV energy without entropy = -383.41379489 energy(sigma->0) = -383.38618668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7670705E-02 (-0.5599510E-04) number of electron 184.0000013 magnetization augmentation part 6.1526245 magnetization Broyden mixing: rms(total) = 0.28422E-02 rms(broyden)= 0.28208E-02 rms(prec ) = 0.35385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5718 6.6045 3.1345 2.4444 1.5732 1.4066 1.4066 0.9528 0.9528 1.0393 1.0393 0.8365 0.8365 0.5113 0.5113 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21625.54380896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45015497 PAW double counting = 19007.92121454 -18863.47462481 entropy T*S EENTRO = 0.04102886 eigenvalues EBANDS = -2156.14905682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38005328 eV energy without entropy = -383.42108214 energy(sigma->0) = -383.39372956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4211968E-02 (-0.2280830E-04) number of electron 184.0000013 magnetization augmentation part 6.1526558 magnetization Broyden mixing: rms(total) = 0.18146E-02 rms(broyden)= 0.18121E-02 rms(prec ) = 0.22463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6199 7.2289 3.4014 2.3667 1.7190 1.7190 1.2813 0.9484 0.9484 1.0913 1.0913 1.0168 1.0168 0.7397 0.5115 0.5115 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.10924820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44294445 PAW double counting = 19011.19380739 -18866.74658218 entropy T*S EENTRO = 0.04099837 eigenvalues EBANDS = -2155.58122403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38426524 eV energy without entropy = -383.42526362 energy(sigma->0) = -383.39793137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2649512E-02 (-0.1306218E-04) number of electron 184.0000013 magnetization augmentation part 6.1527367 magnetization Broyden mixing: rms(total) = 0.10859E-02 rms(broyden)= 0.10852E-02 rms(prec ) = 0.13769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7058 7.7313 4.0559 2.5053 2.5053 1.4578 1.4578 0.9636 0.9636 1.1287 1.1287 0.9995 0.9995 0.9972 0.7539 0.5115 0.5115 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.30876974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43715083 PAW double counting = 19012.18433547 -18867.73642885 entropy T*S EENTRO = 0.04090879 eigenvalues EBANDS = -2155.37915020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38691476 eV energy without entropy = -383.42782354 energy(sigma->0) = -383.40055102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1815938E-02 (-0.1029931E-04) number of electron 184.0000013 magnetization augmentation part 6.1526354 magnetization Broyden mixing: rms(total) = 0.93682E-03 rms(broyden)= 0.93511E-03 rms(prec ) = 0.10827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7309 8.0264 4.3715 2.5561 2.5561 1.6836 1.6836 0.9644 0.9644 1.1485 1.1485 1.0212 1.0212 1.0518 0.8416 0.7674 0.5115 0.5115 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.37538282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43363522 PAW double counting = 19013.15543737 -18868.70730810 entropy T*S EENTRO = 0.04088094 eigenvalues EBANDS = -2155.31103225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38873070 eV energy without entropy = -383.42961164 energy(sigma->0) = -383.40235768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.4657284E-03 (-0.1964823E-05) number of electron 184.0000013 magnetization augmentation part 6.1525621 magnetization Broyden mixing: rms(total) = 0.47682E-03 rms(broyden)= 0.47583E-03 rms(prec ) = 0.58368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7684 8.3433 4.7599 2.6858 2.6858 1.8555 1.8555 0.9669 0.9669 1.1590 1.1590 1.0469 1.0469 1.0532 0.9564 0.9564 0.7525 0.5115 0.5115 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.40682446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43354628 PAW double counting = 19012.53902260 -18868.09109969 entropy T*S EENTRO = 0.04085423 eigenvalues EBANDS = -2155.27973433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38919642 eV energy without entropy = -383.43005065 energy(sigma->0) = -383.40281450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3264422E-03 (-0.1602701E-05) number of electron 184.0000013 magnetization augmentation part 6.1525535 magnetization Broyden mixing: rms(total) = 0.37066E-03 rms(broyden)= 0.36874E-03 rms(prec ) = 0.43313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7768 8.5487 5.1757 2.7021 2.5709 1.9521 1.9521 1.2792 1.2792 0.9636 0.9636 1.1980 1.0436 1.0436 0.9665 0.9665 0.8152 0.7659 0.5115 0.5115 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.40090949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43303387 PAW double counting = 19011.71610656 -18867.26832084 entropy T*S EENTRO = 0.04080754 eigenvalues EBANDS = -2155.28527945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38952287 eV energy without entropy = -383.43033041 energy(sigma->0) = -383.40312538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1038608E-03 (-0.4624356E-06) number of electron 184.0000013 magnetization augmentation part 6.1525559 magnetization Broyden mixing: rms(total) = 0.36494E-03 rms(broyden)= 0.36455E-03 rms(prec ) = 0.42448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7834 8.6352 5.3495 2.6137 2.6137 2.3348 2.3348 1.1399 1.1399 0.9588 0.9588 1.2173 1.2173 1.0585 1.0585 0.3273 0.5115 0.5115 0.8931 0.8931 0.9281 0.7567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.39954680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43304350 PAW double counting = 19011.81471732 -18867.36698994 entropy T*S EENTRO = 0.04077292 eigenvalues EBANDS = -2155.28666268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38962673 eV energy without entropy = -383.43039965 energy(sigma->0) = -383.40321770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.8844020E-04 (-0.3601659E-06) number of electron 184.0000013 magnetization augmentation part 6.1525729 magnetization Broyden mixing: rms(total) = 0.17948E-03 rms(broyden)= 0.17905E-03 rms(prec ) = 0.21632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8020 8.8233 5.6657 3.2626 2.3951 2.2894 2.2894 1.3356 1.3356 1.2900 1.2900 0.9597 0.9597 1.0297 1.0297 0.3273 0.5115 0.5115 0.9671 0.9671 0.8209 0.8209 0.7618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.39392651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43298948 PAW double counting = 19011.60319096 -18867.15546780 entropy T*S EENTRO = 0.04076050 eigenvalues EBANDS = -2155.29230074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38971517 eV energy without entropy = -383.43047567 energy(sigma->0) = -383.40330200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3144178E-04 (-0.1724940E-06) number of electron 184.0000013 magnetization augmentation part 6.1525781 magnetization Broyden mixing: rms(total) = 0.13023E-03 rms(broyden)= 0.12916E-03 rms(prec ) = 0.15059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8089 8.9174 5.9143 3.4915 2.4079 2.4079 2.2044 1.3493 1.3493 1.4886 0.9598 0.9598 1.0655 1.0655 1.1045 1.1045 1.1241 0.3273 0.5115 0.5115 0.8945 0.8945 0.7759 0.7759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.38912870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43301155 PAW double counting = 19011.57224265 -18867.12447735 entropy T*S EENTRO = 0.04075602 eigenvalues EBANDS = -2155.29718973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38974661 eV energy without entropy = -383.43050263 energy(sigma->0) = -383.40333195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2128465E-04 (-0.9883416E-07) number of electron 184.0000013 magnetization augmentation part 6.1525733 magnetization Broyden mixing: rms(total) = 0.10524E-03 rms(broyden)= 0.10505E-03 rms(prec ) = 0.12252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8515 9.0404 6.3289 4.0690 2.6373 2.6373 1.7626 1.7626 1.3927 1.3927 1.3071 1.3071 0.9602 0.9602 1.1360 1.0208 1.0208 0.3273 0.5115 0.5115 0.9736 0.9736 0.8233 0.8233 0.7569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.38428707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43308039 PAW double counting = 19011.67972335 -18867.23194917 entropy T*S EENTRO = 0.04074235 eigenvalues EBANDS = -2155.30211667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38976789 eV energy without entropy = -383.43051024 energy(sigma->0) = -383.40334868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1361995E-04 (-0.7924429E-07) number of electron 184.0000013 magnetization augmentation part 6.1525690 magnetization Broyden mixing: rms(total) = 0.48243E-04 rms(broyden)= 0.48099E-04 rms(prec ) = 0.59904E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8571 9.1066 6.4785 4.2776 2.6014 2.6014 1.9701 1.9701 1.3909 1.3909 1.3375 1.3375 1.2939 0.9606 0.9606 1.0303 1.0303 0.3273 0.5115 0.5115 1.0363 1.0363 0.8612 0.8612 0.7724 0.7724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.37955892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43306177 PAW double counting = 19011.68577461 -18867.23801475 entropy T*S EENTRO = 0.04072621 eigenvalues EBANDS = -2155.30680937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38978151 eV energy without entropy = -383.43050772 energy(sigma->0) = -383.40335692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7055596E-05 (-0.3812978E-07) number of electron 184.0000013 magnetization augmentation part 6.1525690 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15291.13333335 -Hartree energ DENC = -21626.37424498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43299875 PAW double counting = 19011.67853047 -18867.23074939 entropy T*S EENTRO = 0.04071793 eigenvalues EBANDS = -2155.31208029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38978857 eV energy without entropy = -383.43050650 energy(sigma->0) = -383.40336121 -------------------------------------------------------------------------------------------------------- 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 -57.6099 2 -57.5325 3 -57.8618 4 -57.7017 5 -57.5318 6 -58.0345 7 -93.1823 8 -93.4251 9 -93.2994 10 -93.0198 11 -92.9706 12 -93.2090 13 -93.5981 14 -93.3000 15 -93.0336 16 -93.1794 17 -79.4847 18 -79.9307 19 -80.4036 20 -80.1418 21 -79.5415 22 -79.9288 23 -80.5098 24 -80.2934 25 -72.1870 26 -72.3658 27 -72.5119 28 -72.1568 29 -72.6262 30 -72.4069 31 -41.7184 32 -41.6475 33 -43.5391 34 -41.3445 35 -41.2897 36 -41.3722 37 -41.7234 38 -41.7888 39 -41.7215 40 -44.7536 41 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----------------------------------------------------------------------------------- 10.75570 10.71344 6.34545 -0.036023 0.018624 -0.009954 11.13385 8.53369 8.54141 0.001214 -0.000821 -0.001902 13.86420 10.43733 6.18167 0.133135 -0.077122 -0.021320 17.50298 6.94068 4.63361 0.020471 -0.005359 -0.012242 15.60607 7.75322 6.94629 -0.060241 -0.038310 0.029195 15.19761 4.94630 4.00994 0.000499 -0.000414 -0.001152 10.18329 10.05287 8.01041 0.008878 -0.014745 0.008436 12.40175 11.57213 6.27854 -0.053663 0.047864 -0.020229 7.02721 9.72455 8.35011 -0.013267 0.001924 0.004957 5.35739 8.06466 10.20028 -0.002459 -0.004140 -0.002903 6.90564 6.75085 7.86246 -0.000868 0.000756 -0.001070 17.36661 7.60387 6.39128 0.144632 -0.042276 -0.024804 17.02449 5.15926 4.36385 -0.006068 -0.009123 0.004734 19.35079 10.00710 6.89383 -0.028225 -0.014396 0.002046 19.08258 12.18425 8.95472 -0.075533 -0.016639 0.011585 18.16786 12.70410 6.11706 -0.014882 -0.019036 -0.081922 10.28340 11.25741 9.13922 -0.006275 0.001139 0.007822 8.59674 9.61098 7.89138 0.024772 -0.000550 -0.005237 12.46091 12.44401 7.71063 -0.048881 0.069239 0.043888 12.41786 12.58131 4.95999 -0.077407 0.128069 -0.062766 18.22636 6.62796 7.40987 0.133575 -0.052421 0.025302 18.03678 9.11125 6.46232 0.013910 -0.001560 0.013070 17.47986 4.38534 5.77819 -0.005170 -0.002497 0.003153 17.91597 4.42040 3.16588 0.006090 0.004012 -0.015263 6.43814 8.15092 8.82220 -0.003661 0.000471 -0.000908 6.94255 6.99648 6.15797 -0.003432 -0.003509 -0.002328 3.93136 9.03041 10.09269 0.001976 -0.002679 0.001952 18.88359 11.62855 7.29837 0.008799 0.001856 0.009300 18.50060 12.31814 4.46787 0.009834 -0.034491 0.017373 20.66389 12.57965 9.49991 0.013209 0.024157 0.026440 10.74263 9.90490 5.59440 0.013701 0.014664 0.003592 10.00769 11.45535 6.01467 -0.048594 -0.000231 -0.005478 10.99586 11.90136 8.94329 0.001916 -0.001052 -0.001558 11.03399 7.71349 7.81414 -0.000556 -0.000712 0.001312 10.75392 8.17216 9.50898 -0.000078 0.000130 -0.000101 12.20545 8.75308 8.66572 -0.006814 0.000147 -0.002869 14.83349 10.95910 6.17869 -0.013746 0.115948 -0.015343 13.83040 9.80791 5.27907 -0.076653 0.054336 -0.046068 13.88762 9.75998 7.04287 -0.109727 0.042778 0.084120 13.21841 13.03076 7.86180 0.006627 0.015445 0.004184 13.27290 12.75104 4.53507 -0.007722 0.009860 0.006565 6.85436 10.63834 9.51987 0.002071 0.000457 -0.002457 6.26236 10.25672 7.18453 0.000975 0.000075 -0.003513 4.97099 6.63048 10.32213 0.003884 0.000871 0.004391 6.04861 8.55166 11.42832 0.004862 0.005665 0.002950 8.28337 6.31734 8.23605 0.002126 -0.000804 -0.001136 5.91197 5.68292 8.16726 -0.004792 -0.003279 0.001487 7.73507 7.47821 5.73970 -0.000967 -0.000732 0.000244 6.08820 7.21191 5.64883 -0.001156 0.000600 0.000480 3.92612 9.98257 10.44844 0.000674 0.001350 -0.001504 3.25165 8.91180 9.34558 0.004049 -0.000750 0.003493 16.92042 7.57570 3.94356 0.006102 0.001529 0.016649 18.56281 7.04318 4.33945 0.001000 -0.001171 -0.010631 18.17271 5.68650 7.14633 0.022144 -0.037230 0.010652 15.04643 8.39742 6.26892 -0.016335 0.022561 -0.160835 15.54888 8.20909 7.94404 0.036845 -0.037900 0.088939 15.08229 6.79123 6.97692 0.047096 -0.202621 0.071725 14.91791 3.88403 3.94084 0.006575 -0.003042 0.000933 14.91954 5.42910 3.05955 -0.007590 0.000603 -0.002715 14.58540 5.40353 4.80188 0.001661 -0.001527 0.002341 17.56408 3.41870 5.74482 0.004726 0.007099 -0.005585 17.51960 4.33827 2.28519 0.001350 0.000839 0.001220 20.01170 9.43317 8.10398 -0.004763 0.000025 -0.006805 20.30193 10.00108 5.74371 -0.002340 -0.004262 -0.001757 18.25422 13.42477 9.05370 0.011534 -0.007945 -0.014286 18.58899 11.12389 9.87931 0.008885 0.003393 -0.015429 16.67444 12.68691 6.22766 0.004296 0.008098 0.004321 18.67733 14.08116 6.38421 -0.001615 -0.001864 -0.001098 18.01005 11.54763 4.01765 0.004435 0.033028 0.018847 19.44965 12.38887 4.10463 -0.029061 0.001031 0.019884 21.30376 11.83595 9.76651 0.025240 -0.020971 0.009539 21.17171 13.36017 9.09164 0.024793 0.027532 -0.003956 ----------------------------------------------------------------------------------- total drift: -0.011306 -0.021387 0.033237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3897885691 eV energy without entropy= -383.4305064952 energy(sigma->0) = -383.40336121 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.179 2 0.672 1.504 0.017 2.193 3 0.674 1.514 0.017 2.206 4 0.672 1.492 0.013 2.177 5 0.675 1.520 0.018 2.212 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.960 8 0.673 0.969 0.323 1.965 9 0.675 0.965 0.273 1.913 10 0.678 0.982 0.237 1.898 11 0.680 0.981 0.235 1.896 12 0.668 0.965 0.338 1.972 13 0.672 0.958 0.318 1.949 14 0.674 0.966 0.272 1.912 15 0.678 0.982 0.239 1.899 16 0.679 0.978 0.238 1.895 17 1.244 2.948 0.010 4.203 18 1.233 2.980 0.004 4.218 19 1.242 2.951 0.010 4.203 20 1.245 2.945 0.011 4.201 21 1.245 2.949 0.011 4.204 22 1.235 2.973 0.005 4.213 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 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.963 2.233 0.014 3.210 30 0.963 2.238 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.163 0.002 0.000 0.165 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 0.156 55 0.164 0.002 0.000 0.167 56 0.162 0.002 0.000 0.164 57 0.163 0.002 0.000 0.165 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 0.161 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 55.82 3.05 91.98 total amount of memory used by VASP MPI-rank0 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 296.363 User time (sec): 291.967 System time (sec): 4.396 Elapsed time (sec): 296.421 Maximum memory used (kb): 2897696. Average memory used (kb): N/A Minor page faults: 242264 Major page faults: 0 Voluntary context switches: 3376