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 01:16:55 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 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88 2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.464 0.518 0.412- 39 1.09 38 1.10 37 1.10 8 1.85 4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.519 0.391 0.464- 55 1.09 56 1.10 57 1.10 12 1.85 6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.85 1 1.86 9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.577 0.385 0.426- 22 1.65 21 1.65 5 1.85 4 1.88 13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.505 0.459- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.75 16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.345 0.558 0.610- 33 0.98 7 1.65 18 0.288 0.476 0.526- 9 1.64 7 1.65 19 0.417 0.617 0.515- 40 0.97 8 1.68 20 0.416 0.624 0.330- 41 0.97 8 1.66 21 0.606 0.336 0.494- 54 0.98 12 1.65 22 0.599 0.460 0.431- 14 1.65 12 1.65 23 0.581 0.224 0.385- 61 0.97 13 1.68 24 0.595 0.226 0.211- 62 0.97 13 1.67 25 0.216 0.403 0.588- 9 1.75 10 1.75 11 1.76 26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72 27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73 28 0.628 0.586 0.487- 14 1.74 15 1.75 16 1.76 29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72 30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72 31 0.360 0.490 0.373- 1 1.10 32 0.335 0.568 0.401- 1 1.10 33 0.368 0.590 0.597- 17 0.98 34 0.370 0.381 0.521- 2 1.10 35 0.360 0.404 0.634- 2 1.10 36 0.409 0.433 0.578- 2 1.10 37 0.496 0.543 0.412- 3 1.10 38 0.463 0.486 0.352- 3 1.10 39 0.464 0.485 0.470- 3 1.09 40 0.443 0.647 0.524- 19 0.97 41 0.444 0.633 0.303- 20 0.97 42 0.230 0.527 0.635- 9 1.49 43 0.211 0.508 0.479- 9 1.49 44 0.168 0.327 0.688- 10 1.49 45 0.204 0.423 0.762- 10 1.49 46 0.278 0.311 0.549- 11 1.49 47 0.199 0.279 0.545- 11 1.49 48 0.260 0.369 0.383- 26 1.02 49 0.205 0.356 0.377- 26 1.02 50 0.133 0.494 0.697- 27 1.02 51 0.110 0.441 0.623- 27 1.02 52 0.562 0.384 0.263- 4 1.10 53 0.617 0.357 0.289- 4 1.10 54 0.604 0.289 0.476- 21 0.98 55 0.501 0.423 0.417- 5 1.09 56 0.517 0.415 0.529- 5 1.10 57 0.501 0.343 0.465- 5 1.10 58 0.495 0.199 0.262- 6 1.10 59 0.495 0.276 0.204- 6 1.10 60 0.484 0.275 0.320- 6 1.10 61 0.584 0.176 0.383- 23 0.97 62 0.582 0.222 0.152- 24 0.97 63 0.665 0.477 0.540- 14 1.50 64 0.675 0.505 0.383- 14 1.49 65 0.607 0.676 0.603- 15 1.49 66 0.618 0.561 0.658- 15 1.49 67 0.554 0.639 0.415- 16 1.50 68 0.621 0.709 0.425- 16 1.49 69 0.598 0.582 0.268- 29 1.02 70 0.646 0.624 0.273- 29 1.02 71 0.708 0.597 0.651- 30 1.02 72 0.704 0.673 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) 0.360355180 0.530739660 0.423281350 0.373026780 0.421714820 0.569718670 0.463778370 0.517813140 0.411949910 0.581569920 0.351972810 0.308598830 0.518827820 0.391319710 0.463546110 0.504689120 0.252290930 0.267075350 0.341372170 0.497691770 0.534343540 0.414909210 0.574377220 0.418651510 0.236116090 0.481296600 0.556967550 0.180476890 0.398256880 0.680260360 0.232094320 0.332549430 0.524403190 0.577460060 0.384836730 0.425820370 0.565582830 0.262922560 0.290662010 0.643056640 0.505293140 0.459177590 0.634046670 0.614102140 0.596628310 0.603706000 0.640112290 0.407180380 0.344649330 0.557981830 0.609568950 0.288461950 0.475726630 0.526377430 0.417147950 0.617447190 0.514549280 0.415603940 0.624478550 0.330424040 0.606073660 0.336201850 0.493822020 0.599281250 0.460474060 0.430541630 0.580767220 0.224260780 0.384955590 0.595264830 0.225874940 0.210799460 0.216498620 0.402546980 0.588396790 0.233311740 0.344995290 0.410821920 0.132952550 0.446610870 0.673106350 0.627591270 0.586343160 0.486575700 0.614809810 0.620852940 0.297627840 0.686909930 0.633952380 0.633143360 0.360013020 0.490303370 0.373225600 0.335425290 0.567772540 0.401255600 0.368433790 0.590115380 0.596501850 0.369697990 0.380705960 0.521228250 0.360362110 0.403629430 0.634228060 0.408747650 0.432674130 0.578001750 0.496150020 0.543258770 0.412230790 0.462512450 0.486173940 0.352404220 0.463900980 0.484673850 0.469852620 0.442522820 0.646607670 0.524396170 0.444313930 0.632615430 0.302660380 0.230365490 0.526948040 0.634954290 0.210634270 0.507861520 0.479261590 0.167587950 0.326576380 0.688415630 0.203510740 0.422614030 0.762144650 0.278008380 0.310891970 0.549338140 0.198966290 0.279172740 0.544752920 0.259756890 0.368963160 0.382894290 0.204823400 0.355641610 0.376838910 0.132771150 0.494210350 0.696848410 0.110280130 0.440633490 0.623319450 0.562135990 0.383740390 0.262663230 0.616870540 0.357119900 0.288981820 0.603896420 0.289191210 0.476218230 0.500602660 0.423046850 0.417019430 0.516564630 0.415093750 0.529282030 0.500943150 0.343472600 0.465256390 0.495377570 0.199173340 0.262455480 0.495424410 0.276420450 0.203697990 0.484272420 0.275138170 0.319865100 0.583565280 0.175919650 0.382716780 0.582087070 0.221869590 0.152046050 0.665151610 0.476627980 0.539944190 0.674847710 0.505003970 0.382589010 0.606587130 0.676192190 0.603284510 0.617740260 0.561169880 0.658307370 0.553907880 0.639283190 0.414908990 0.620664300 0.709006030 0.425361610 0.598486270 0.582454340 0.267644590 0.646366900 0.624394710 0.273441850 0.708293760 0.596655700 0.650884430 0.703869190 0.673071380 0.605788330 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) 0.36035518 0.53073966 0.42328135 0.37302678 0.42171482 0.56971867 0.46377837 0.51781314 0.41194991 0.58156992 0.35197281 0.30859883 0.51882782 0.39131971 0.46354611 0.50468912 0.25229093 0.26707535 0.34137217 0.49769177 0.53434354 0.41490921 0.57437722 0.41865151 0.23611609 0.48129660 0.55696755 0.18047689 0.39825688 0.68026036 0.23209432 0.33254943 0.52440319 0.57746006 0.38483673 0.42582037 0.56558283 0.26292256 0.29066201 0.64305664 0.50529314 0.45917759 0.63404667 0.61410214 0.59662831 0.60370600 0.64011229 0.40718038 0.34464933 0.55798183 0.60956895 0.28846195 0.47572663 0.52637743 0.41714795 0.61744719 0.51454928 0.41560394 0.62447855 0.33042404 0.60607366 0.33620185 0.49382202 0.59928125 0.46047406 0.43054163 0.58076722 0.22426078 0.38495559 0.59526483 0.22587494 0.21079946 0.21649862 0.40254698 0.58839679 0.23331174 0.34499529 0.41082192 0.13295255 0.44661087 0.67310635 0.62759127 0.58634316 0.48657570 0.61480981 0.62085294 0.29762784 0.68690993 0.63395238 0.63314336 0.36001302 0.49030337 0.37322560 0.33542529 0.56777254 0.40125560 0.36843379 0.59011538 0.59650185 0.36969799 0.38070596 0.52122825 0.36036211 0.40362943 0.63422806 0.40874765 0.43267413 0.57800175 0.49615002 0.54325877 0.41223079 0.46251245 0.48617394 0.35240422 0.46390098 0.48467385 0.46985262 0.44252282 0.64660767 0.52439617 0.44431393 0.63261543 0.30266038 0.23036549 0.52694804 0.63495429 0.21063427 0.50786152 0.47926159 0.16758795 0.32657638 0.68841563 0.20351074 0.42261403 0.76214465 0.27800838 0.31089197 0.54933814 0.19896629 0.27917274 0.54475292 0.25975689 0.36896316 0.38289429 0.20482340 0.35564161 0.37683891 0.13277115 0.49421035 0.69684841 0.11028013 0.44063349 0.62331945 0.56213599 0.38374039 0.26266323 0.61687054 0.35711990 0.28898182 0.60389642 0.28919121 0.47621823 0.50060266 0.42304685 0.41701943 0.51656463 0.41509375 0.52928203 0.50094315 0.34347260 0.46525639 0.49537757 0.19917334 0.26245548 0.49542441 0.27642045 0.20369799 0.48427242 0.27513817 0.31986510 0.58356528 0.17591965 0.38271678 0.58208707 0.22186959 0.15204605 0.66515161 0.47662798 0.53994419 0.67484771 0.50500397 0.38258901 0.60658713 0.67619219 0.60328451 0.61774026 0.56116988 0.65830737 0.55390788 0.63928319 0.41490899 0.62066430 0.70900603 0.42536161 0.59848627 0.58245434 0.26764459 0.64636690 0.62439471 0.27344185 0.70829376 0.59665570 0.65088443 0.70386919 0.67307138 0.60578833 position of ions in cartesian coordinates (Angst): 10.81065540 10.61479320 6.34922025 11.19080340 8.43429640 8.54578005 13.91335110 10.35626280 6.17924865 17.44709760 7.03945620 4.62898245 15.56483460 7.82639420 6.95319165 15.14067360 5.04581860 4.00613025 10.24116510 9.95383540 8.01515310 12.44727630 11.48754440 6.27977265 7.08348270 9.62593200 8.35451325 5.41430670 7.96513760 10.20390540 6.96282960 6.65098860 7.86604785 17.32380180 7.69673460 6.38730555 16.96748490 5.25845120 4.35993015 19.29169920 10.10586280 6.88766385 19.02140010 12.28204280 8.94942465 18.11118000 12.80224580 6.10770570 10.33947990 11.15963660 9.14353425 8.65385850 9.51453260 7.89566145 12.51443850 12.34894380 7.71823920 12.46811820 12.48957100 4.95636060 18.18220980 6.72403700 7.40733030 17.97843750 9.20948120 6.45812445 17.42301660 4.48521560 5.77433385 17.85794490 4.51749880 3.16199190 6.49495860 8.05093960 8.82595185 6.99935220 6.89990580 6.16232880 3.98857650 8.93221740 10.09659525 18.82773810 11.72686320 7.29863550 18.44429430 12.41705880 4.46441760 20.60729790 12.67904760 9.49715040 10.80039060 9.80606740 5.59838400 10.06275870 11.35545080 6.01883400 11.05301370 11.80230760 8.94752775 11.09093970 7.61411920 7.81842375 10.81086330 8.07258860 9.51342090 12.26242950 8.65348260 8.67002625 14.88450060 10.86517540 6.18346185 13.87537350 9.72347880 5.28606330 13.91702940 9.69347700 7.04778930 13.27568460 12.93215340 7.86594255 13.32941790 12.65230860 4.53990570 6.91096470 10.53896080 9.52431435 6.31902810 10.15723040 7.18892385 5.02763850 6.53152760 10.32623445 6.10532220 8.45228060 11.43216975 8.34025140 6.21783940 8.24007210 5.96898870 5.58345480 8.17129380 7.79270670 7.37926320 5.74341435 6.14470200 7.11283220 5.65258365 3.98313450 9.88420700 10.45272615 3.30840390 8.81266980 9.34979175 16.86407970 7.67480780 3.93994845 18.50611620 7.14239800 4.33472730 18.11689260 5.78382420 7.14327345 15.01807980 8.46093700 6.25529145 15.49693890 8.30187500 7.93923045 15.02829450 6.86945200 6.97884585 14.86132710 3.98346680 3.93683220 14.86273230 5.52840900 3.05546985 14.52817260 5.50276340 4.79797650 17.50695840 3.51839300 5.74075170 17.46261210 4.43739180 2.28069075 19.95454830 9.53255960 8.09916285 20.24543130 10.10007940 5.73883515 18.19761390 13.52384380 9.04926765 18.53220780 11.22339760 9.87461055 16.61723640 12.78566380 6.22363485 18.61992900 14.18012060 6.38042415 17.95458810 11.64908680 4.01466885 19.39100700 12.48789420 4.10162775 21.24881280 11.93311400 9.76326645 21.11607570 13.46142760 9.08682495 -------------------------------------------------------------------------------------------------------- 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 1508491. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8013. 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 2412 Maximum index for augmentation-charges 4250 (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 : 322 total energy-change (2. order) : 0.1508194E+04 (-0.4356775E+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 = 15513.42927050 -Hartree energ DENC = -21027.93555075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19840683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00459101 eigenvalues EBANDS = -1047.34378995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1508.19369780 eV energy without entropy = 1508.19828881 energy(sigma->0) = 1508.19522814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258876E+04 (-0.1184192E+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 = 15513.42927050 -Hartree energ DENC = -21027.93555075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19840683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05041345 eigenvalues EBANDS = -2306.27506754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 249.31742467 eV energy without entropy = 249.26701122 energy(sigma->0) = 249.30062019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6054999E+03 (-0.6015734E+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 = 15513.42927050 -Hartree energ DENC = -21027.93555075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19840683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03389437 eigenvalues EBANDS = -2911.75848511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.18251199 eV energy without entropy = -356.21640636 energy(sigma->0) = -356.19381011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7688359E+02 (-0.7656268E+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 = 15513.42927050 -Hartree energ DENC = -21027.93555075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19840683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03037427 eigenvalues EBANDS = -2988.63855855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.06610552 eV energy without entropy = -433.09647979 energy(sigma->0) = -433.07623028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1803575E+01 (-0.1800582E+01) number of electron 184.0000024 magnetization augmentation part 8.2890893 magnetization Broyden mixing: rms(total) = 0.42701E+01 rms(broyden)= 0.42675E+01 rms(prec ) = 0.44299E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21027.93555075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19840683 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03055192 eigenvalues EBANDS = -2990.44231090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.86968022 eV energy without entropy = -434.90023214 energy(sigma->0) = -434.87986419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.4607032E+02 (-0.1491582E+02) number of electron 184.0000017 magnetization augmentation part 6.4037901 magnetization Broyden mixing: rms(total) = 0.20869E+01 rms(broyden)= 0.20861E+01 rms(prec ) = 0.21249E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 1.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21454.06559601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.50251330 PAW double counting = 10147.55560653 -10002.07375105 entropy T*S EENTRO = 0.04084536 eigenvalues EBANDS = -2538.42995648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.79936225 eV energy without entropy = -388.84020761 energy(sigma->0) = -388.81297737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3530001E+01 (-0.1271791E+01) number of electron 184.0000016 magnetization augmentation part 6.1055207 magnetization Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10409E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 1.2929 1.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21595.46282995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.77151091 PAW double counting = 15097.55967920 -14952.81631549 entropy T*S EENTRO = 0.04105161 eigenvalues EBANDS = -2401.03343385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.26936149 eV energy without entropy = -385.31041310 energy(sigma->0) = -385.28304536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1423704E+01 (-0.2429029E+00) number of electron 184.0000015 magnetization augmentation part 6.2030811 magnetization Broyden mixing: rms(total) = 0.42741E+00 rms(broyden)= 0.42735E+00 rms(prec ) = 0.44566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4766 2.2737 1.0780 1.0780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21665.92279505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.73182252 PAW double counting = 17347.47832773 -17202.94709686 entropy T*S EENTRO = 0.02546846 eigenvalues EBANDS = -2332.88236011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84565723 eV energy without entropy = -383.87112568 energy(sigma->0) = -383.85414671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5538892E+00 (-0.6724601E-01) number of electron 184.0000016 magnetization augmentation part 6.1724759 magnetization Broyden mixing: rms(total) = 0.11443E+00 rms(broyden)= 0.11424E+00 rms(prec ) = 0.13522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 2.2863 1.1604 0.9891 0.9891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21746.58620201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90299905 PAW double counting = 19027.29867911 -18883.07419896 entropy T*S EENTRO = 0.03278192 eigenvalues EBANDS = -2255.53680327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29176806 eV energy without entropy = -383.32454998 energy(sigma->0) = -383.30269537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4046204E-01 (-0.5469323E-01) number of electron 184.0000015 magnetization augmentation part 6.1636772 magnetization Broyden mixing: rms(total) = 0.78578E-01 rms(broyden)= 0.78440E-01 rms(prec ) = 0.94147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 2.2631 1.3449 1.0176 1.0176 0.6418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21764.20677459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39095753 PAW double counting = 19087.61986910 -18943.35631823 entropy T*S EENTRO = 0.02315189 eigenvalues EBANDS = -2238.39316782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25130602 eV energy without entropy = -383.27445791 energy(sigma->0) = -383.25902332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2467345E-01 (-0.3056132E-02) number of electron 184.0000015 magnetization augmentation part 6.1600055 magnetization Broyden mixing: rms(total) = 0.61387E-01 rms(broyden)= 0.61358E-01 rms(prec ) = 0.75899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 2.1261 1.7917 1.0601 1.0601 0.8747 0.8747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21776.03173213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63803826 PAW double counting = 19093.11225590 -18948.80452062 entropy T*S EENTRO = 0.03119776 eigenvalues EBANDS = -2226.84284783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22663257 eV energy without entropy = -383.25783032 energy(sigma->0) = -383.23703182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2078940E-01 (-0.9942694E-02) number of electron 184.0000015 magnetization augmentation part 6.1594964 magnetization Broyden mixing: rms(total) = 0.71478E-01 rms(broyden)= 0.71268E-01 rms(prec ) = 0.82497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 2.2094 1.6049 1.2206 1.2206 0.9139 0.8119 0.3916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21793.84903646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96409387 PAW double counting = 19076.97237516 -18932.60665981 entropy T*S EENTRO = 0.03977536 eigenvalues EBANDS = -2209.39736738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20584317 eV energy without entropy = -383.24561853 energy(sigma->0) = -383.21910162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.9888712E-02 (-0.6310018E-02) number of electron 184.0000015 magnetization augmentation part 6.1573527 magnetization Broyden mixing: rms(total) = 0.33094E-01 rms(broyden)= 0.32898E-01 rms(prec ) = 0.44051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2306 2.4071 2.4071 1.1176 1.1176 0.8706 0.8706 0.6416 0.4125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21799.02162436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06527346 PAW double counting = 19082.79846124 -18938.42422193 entropy T*S EENTRO = 0.03896884 eigenvalues EBANDS = -2204.32378780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19595446 eV energy without entropy = -383.23492330 energy(sigma->0) = -383.20894407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.6488429E-03 (-0.1961543E-02) number of electron 184.0000015 magnetization augmentation part 6.1573459 magnetization Broyden mixing: rms(total) = 0.38569E-01 rms(broyden)= 0.38529E-01 rms(prec ) = 0.46038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.8908 2.5971 1.0366 1.0366 1.1151 1.1151 1.0605 0.6521 0.3458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21811.54729348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25439657 PAW double counting = 19058.53750514 -18914.12497299 entropy T*S EENTRO = 0.03791502 eigenvalues EBANDS = -2192.02383196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19530561 eV energy without entropy = -383.23322063 energy(sigma->0) = -383.20794395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3771172E-02 (-0.3881568E-02) number of electron 184.0000014 magnetization augmentation part 6.1559411 magnetization Broyden mixing: rms(total) = 0.26263E-01 rms(broyden)= 0.26119E-01 rms(prec ) = 0.32717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 3.0231 2.5729 1.0549 1.0549 1.0817 1.0817 1.0468 0.8463 0.4445 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21823.78408907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43836789 PAW double counting = 19046.12424141 -18901.69119332 entropy T*S EENTRO = 0.04070306 eigenvalues EBANDS = -2179.99808285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19907679 eV energy without entropy = -383.23977985 energy(sigma->0) = -383.21264447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5151272E-02 (-0.6348803E-03) number of electron 184.0000014 magnetization augmentation part 6.1540786 magnetization Broyden mixing: rms(total) = 0.17028E-01 rms(broyden)= 0.17018E-01 rms(prec ) = 0.22347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 3.5817 2.5046 1.3810 1.3810 0.8898 0.8898 1.0415 1.0415 0.8020 0.5399 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21828.33686703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48414133 PAW double counting = 19038.82559813 -18894.39396502 entropy T*S EENTRO = 0.03961247 eigenvalues EBANDS = -2175.49372402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20422806 eV energy without entropy = -383.24384053 energy(sigma->0) = -383.21743221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1369152E-01 (-0.1704431E-02) number of electron 184.0000015 magnetization augmentation part 6.1530162 magnetization Broyden mixing: rms(total) = 0.45797E-01 rms(broyden)= 0.45577E-01 rms(prec ) = 0.51838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2426 3.5926 2.5068 1.4276 1.4276 0.9397 0.9397 1.0276 1.0276 0.7406 0.4673 0.4673 0.3463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21836.14312397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54496062 PAW double counting = 19025.23753832 -18880.79965413 entropy T*S EENTRO = 0.03753000 eigenvalues EBANDS = -2167.76614651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21791958 eV energy without entropy = -383.25544958 energy(sigma->0) = -383.23042958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1121602E-03 (-0.7828985E-03) number of electron 184.0000015 magnetization augmentation part 6.1534974 magnetization Broyden mixing: rms(total) = 0.18221E-01 rms(broyden)= 0.18163E-01 rms(prec ) = 0.21229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 3.8877 2.4812 1.6963 1.0563 1.0563 1.2451 1.0362 0.9152 0.7378 0.7378 0.5444 0.5444 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21837.34443771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55049518 PAW double counting = 19024.31860800 -18879.88049523 entropy T*S EENTRO = 0.03799717 eigenvalues EBANDS = -2166.57117523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21803174 eV energy without entropy = -383.25602891 energy(sigma->0) = -383.23069746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.8861531E-02 (-0.1253100E-03) number of electron 184.0000015 magnetization augmentation part 6.1536546 magnetization Broyden mixing: rms(total) = 0.64872E-02 rms(broyden)= 0.63837E-02 rms(prec ) = 0.84475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 5.0991 2.4584 2.3359 1.2292 1.2292 0.9377 0.9377 1.0502 1.0502 0.7788 0.7788 0.5125 0.5125 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21841.17216121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56869458 PAW double counting = 19022.65457695 -18878.21557759 entropy T*S EENTRO = 0.03860482 eigenvalues EBANDS = -2162.77200692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22689327 eV energy without entropy = -383.26549809 energy(sigma->0) = -383.23976154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8263803E-02 (-0.8415975E-04) number of electron 184.0000015 magnetization augmentation part 6.1537131 magnetization Broyden mixing: rms(total) = 0.43250E-02 rms(broyden)= 0.42828E-02 rms(prec ) = 0.53498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 5.8573 2.7094 2.3859 1.5555 1.0754 1.0754 1.1526 1.1526 0.9867 0.7998 0.7998 0.7715 0.5053 0.5053 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21844.90007360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58264908 PAW double counting = 19020.24734605 -18875.80592472 entropy T*S EENTRO = 0.03892779 eigenvalues EBANDS = -2159.06905777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23515707 eV energy without entropy = -383.27408486 energy(sigma->0) = -383.24813300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6163362E-02 (-0.4302806E-04) number of electron 184.0000015 magnetization augmentation part 6.1536300 magnetization Broyden mixing: rms(total) = 0.22241E-02 rms(broyden)= 0.22190E-02 rms(prec ) = 0.29698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 6.6116 3.0182 2.4226 1.5807 1.5807 1.0909 1.0909 1.1072 1.0602 1.0602 0.7982 0.7982 0.7268 0.5049 0.5049 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21846.36224410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58045844 PAW double counting = 19021.72734661 -18877.28572356 entropy T*S EENTRO = 0.03876640 eigenvalues EBANDS = -2157.61090032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24132044 eV energy without entropy = -383.28008683 energy(sigma->0) = -383.25424257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4956727E-02 (-0.3051314E-04) number of electron 184.0000015 magnetization augmentation part 6.1533385 magnetization Broyden mixing: rms(total) = 0.22128E-02 rms(broyden)= 0.22106E-02 rms(prec ) = 0.25790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5805 7.1303 3.4860 2.3605 1.9125 1.9125 1.0961 1.0961 1.1905 1.0314 1.0314 0.8174 0.8174 0.8140 0.8140 0.5057 0.5057 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.04173382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57519286 PAW double counting = 19024.59224492 -18880.15089471 entropy T*S EENTRO = 0.03877666 eigenvalues EBANDS = -2156.93083916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24627716 eV energy without entropy = -383.28505383 energy(sigma->0) = -383.25920272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2346520E-02 (-0.1224647E-04) number of electron 184.0000015 magnetization augmentation part 6.1533513 magnetization Broyden mixing: rms(total) = 0.10998E-02 rms(broyden)= 0.10963E-02 rms(prec ) = 0.13209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6251 7.7180 3.9182 2.2857 2.2857 1.4917 1.4917 1.1555 1.1555 0.8124 0.8124 1.0333 1.0333 0.9702 0.9702 0.7595 0.5055 0.5055 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.28871580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57044865 PAW double counting = 19025.62514163 -18881.18352984 entropy T*S EENTRO = 0.03883569 eigenvalues EBANDS = -2156.68178010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24862368 eV energy without entropy = -383.28745937 energy(sigma->0) = -383.26156891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1241579E-02 (-0.6881858E-05) number of electron 184.0000015 magnetization augmentation part 6.1534883 magnetization Broyden mixing: rms(total) = 0.11177E-02 rms(broyden)= 0.11152E-02 rms(prec ) = 0.12960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6083 7.9052 4.0108 2.3434 2.3434 1.4996 1.4996 1.1300 1.1300 1.0872 1.0872 0.9490 0.9490 0.8140 0.8140 0.8738 0.7629 0.3472 0.5056 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.34502969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56685610 PAW double counting = 19025.74422616 -18881.30219626 entropy T*S EENTRO = 0.03889216 eigenvalues EBANDS = -2156.62358982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24986526 eV energy without entropy = -383.28875742 energy(sigma->0) = -383.26282931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3673629E-03 (-0.8419882E-06) number of electron 184.0000015 magnetization augmentation part 6.1534490 magnetization Broyden mixing: rms(total) = 0.92002E-03 rms(broyden)= 0.91994E-03 rms(prec ) = 0.10712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6866 8.3287 4.5228 2.6116 2.6116 1.7553 1.7553 1.1980 1.1980 1.1135 1.1135 0.9759 0.9759 0.8132 0.8132 0.9811 0.8033 0.8033 0.3472 0.5056 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.36410846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56682664 PAW double counting = 19025.78495134 -18881.34291050 entropy T*S EENTRO = 0.03888519 eigenvalues EBANDS = -2156.60485292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25023262 eV energy without entropy = -383.28911781 energy(sigma->0) = -383.26319435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4643435E-03 (-0.2425518E-05) number of electron 184.0000015 magnetization augmentation part 6.1534168 magnetization Broyden mixing: rms(total) = 0.41755E-03 rms(broyden)= 0.41580E-03 rms(prec ) = 0.49447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6946 8.4553 4.9570 2.7653 2.5559 1.8639 1.8639 1.1590 1.1590 1.0115 1.0115 1.1810 0.8110 0.8110 1.0444 1.0444 0.8895 0.8895 0.7556 0.3472 0.5056 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.35768701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56575676 PAW double counting = 19025.55199417 -18881.10978079 entropy T*S EENTRO = 0.03884865 eigenvalues EBANDS = -2156.61080484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25069697 eV energy without entropy = -383.28954562 energy(sigma->0) = -383.26364652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1368314E-03 (-0.4506616E-06) number of electron 184.0000015 magnetization augmentation part 6.1533852 magnetization Broyden mixing: rms(total) = 0.49004E-03 rms(broyden)= 0.48593E-03 rms(prec ) = 0.55161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7168 8.6068 5.2273 2.9204 2.6548 1.8044 1.8044 1.2433 1.2433 1.4604 1.0869 1.0869 0.8119 0.8119 1.0650 1.0650 0.9835 0.9835 0.7754 0.7754 0.3472 0.5056 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.36275553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56590129 PAW double counting = 19025.56017200 -18881.11803831 entropy T*S EENTRO = 0.03879601 eigenvalues EBANDS = -2156.60588536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25083380 eV energy without entropy = -383.28962981 energy(sigma->0) = -383.26376580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.9453533E-04 (-0.3805701E-06) number of electron 184.0000015 magnetization augmentation part 6.1533818 magnetization Broyden mixing: rms(total) = 0.45605E-03 rms(broyden)= 0.45584E-03 rms(prec ) = 0.51462E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7024 8.5926 5.4642 2.9551 2.5055 1.9186 1.9186 1.1465 1.1465 1.3213 1.2415 1.2415 1.0976 1.0976 0.8120 0.8120 0.9932 0.9932 0.8841 0.8841 0.7704 0.3472 0.5056 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.36407203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56575493 PAW double counting = 19025.20393305 -18880.76183960 entropy T*S EENTRO = 0.03879539 eigenvalues EBANDS = -2156.60447616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25092833 eV energy without entropy = -383.28972373 energy(sigma->0) = -383.26386013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3008911E-04 (-0.1031492E-06) number of electron 184.0000015 magnetization augmentation part 6.1533878 magnetization Broyden mixing: rms(total) = 0.14074E-03 rms(broyden)= 0.13876E-03 rms(prec ) = 0.16601E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7514 8.7211 5.7416 3.2614 2.5571 2.3397 1.7791 1.7791 1.2538 1.2538 1.2951 1.2951 1.1216 1.1216 1.0379 1.0379 0.8121 0.8121 0.9278 0.9278 0.8199 0.7785 0.3472 0.5056 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.36509388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56586124 PAW double counting = 19025.24122082 -18880.79916425 entropy T*S EENTRO = 0.03881753 eigenvalues EBANDS = -2156.60357597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25095842 eV energy without entropy = -383.28977595 energy(sigma->0) = -383.26389760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4630837E-04 (-0.2061034E-06) number of electron 184.0000015 magnetization augmentation part 6.1533865 magnetization Broyden mixing: rms(total) = 0.12487E-03 rms(broyden)= 0.12394E-03 rms(prec ) = 0.13544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7662 8.8634 6.0285 3.7641 2.5192 2.4677 1.8445 1.8445 1.1705 1.1705 1.1498 1.1498 1.2351 1.2085 1.2085 1.0688 1.0688 0.8122 0.8122 0.9106 0.9106 0.7941 0.7941 0.3472 0.5056 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.36382003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56583655 PAW double counting = 19025.09926753 -18880.65724731 entropy T*S EENTRO = 0.03882590 eigenvalues EBANDS = -2156.60484346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25100473 eV energy without entropy = -383.28983063 energy(sigma->0) = -383.26394670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1196109E-04 (-0.5658881E-07) number of electron 184.0000015 magnetization augmentation part 6.1533836 magnetization Broyden mixing: rms(total) = 0.83277E-04 rms(broyden)= 0.83202E-04 rms(prec ) = 0.91301E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7700 8.9410 6.1775 4.1009 2.5842 2.5842 1.7547 1.7547 1.5973 1.1875 1.1875 1.1925 1.1925 1.1465 1.1465 1.0714 1.0714 0.8122 0.8122 0.3472 0.5056 0.5056 0.9517 0.9517 0.8365 0.8365 0.7706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.36476717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56581956 PAW double counting = 19025.07216058 -18880.63013157 entropy T*S EENTRO = 0.03881969 eigenvalues EBANDS = -2156.60389388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25101669 eV energy without entropy = -383.28983639 energy(sigma->0) = -383.26395659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.6028451E-05 (-0.3563155E-07) number of electron 184.0000015 magnetization augmentation part 6.1533836 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15513.42927050 -Hartree energ DENC = -21847.36257547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56577920 PAW double counting = 19025.08603862 -18880.64399303 entropy T*S EENTRO = 0.03882528 eigenvalues EBANDS = -2156.60607341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25102272 eV energy without entropy = -383.28984800 energy(sigma->0) = -383.26396448 -------------------------------------------------------------------------------------------------------- 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 -57.6216 2 -57.5427 3 -57.8253 4 -57.7199 5 -57.4710 6 -58.0436 7 -93.1881 8 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-.553E+01 0.278E+01 0.224E-03 0.338E-03 -.199E-03 ----------------------------------------------------------------------------------------------- -.426E+02 0.208E+02 0.930E+02 -.426E-12 0.171E-12 0.355E-13 0.426E+02 -.208E+02 -.930E+02 -.581E-02 -.372E-02 -.155E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.81066 10.61479 6.34922 -0.024161 0.029767 -0.006812 11.19080 8.43430 8.54578 0.004027 -0.001048 0.000257 13.91335 10.35626 6.17925 -0.157035 0.174612 0.095087 17.44710 7.03946 4.62898 0.051730 -0.013638 -0.021736 15.56483 7.82639 6.95319 -0.046243 -0.105739 -0.176772 15.14067 5.04582 4.00613 0.002246 0.005793 -0.001148 10.24117 9.95384 8.01515 -0.029540 0.002208 0.023762 12.44728 11.48754 6.27977 0.088087 0.015861 -0.059223 7.08348 9.62593 8.35451 -0.003554 -0.031193 0.006257 5.41431 7.96514 10.20391 0.001793 0.015271 -0.014164 6.96283 6.65099 7.86605 -0.008569 0.019193 -0.004836 17.32380 7.69673 6.38731 -0.045389 -0.121831 0.088239 16.96748 5.25845 4.35993 -0.007533 -0.025496 -0.005865 19.29170 10.10586 6.88766 0.045629 -0.008326 0.061961 19.02140 12.28204 8.94942 0.131156 0.060651 0.140629 18.11118 12.80225 6.10771 -0.002739 -0.000870 0.188774 10.33948 11.15964 9.14353 -0.000608 -0.004772 -0.003949 8.65386 9.51453 7.89566 0.021092 0.006471 -0.001723 12.51444 12.34894 7.71824 -0.069081 0.098711 0.012545 12.46812 12.48957 4.95636 -0.101906 0.163153 -0.069102 18.18221 6.72404 7.40733 0.241319 -0.061889 0.008193 17.97844 9.20948 6.45812 0.025071 0.026916 -0.004280 17.42302 4.48522 5.77433 -0.004644 -0.005654 0.001581 17.85794 4.51750 3.16199 -0.001224 0.000239 -0.005806 6.49496 8.05094 8.82595 0.002348 0.013181 -0.001425 6.99935 6.89991 6.16233 -0.006693 0.000270 0.000184 3.98858 8.93222 10.09660 0.005132 -0.007501 -0.003264 18.82774 11.72686 7.29864 -0.084169 0.022808 -0.237431 18.44429 12.41706 4.46442 0.005272 -0.009090 -0.013510 20.60730 12.67905 9.49715 0.009601 0.003612 -0.015680 10.80039 9.80607 5.59838 0.019687 0.023380 0.001183 10.06276 11.35545 6.01883 -0.098547 0.003499 -0.013636 11.05301 11.80231 8.94753 0.004400 0.005413 0.004853 11.09094 7.61412 7.81842 -0.001034 0.000777 0.002505 10.81086 8.07259 9.51342 0.000084 0.002702 -0.004069 12.26243 8.65348 8.67003 -0.003138 -0.003233 -0.001453 14.88450 10.86518 6.18346 0.087027 0.187844 -0.021062 13.87537 9.72348 5.28606 -0.098169 -0.025135 -0.178604 13.91703 9.69348 7.04779 -0.135229 0.030209 0.120976 13.27568 12.93215 7.86594 -0.003657 0.014721 0.008967 13.32942 12.65231 4.53991 -0.041574 0.011742 0.018669 6.91096 10.53896 9.52431 -0.001335 0.003719 0.002909 6.31903 10.15723 7.18892 -0.003821 0.003809 -0.008161 5.02764 6.53153 10.32623 -0.000734 -0.008097 0.004947 6.10532 8.45228 11.43217 0.004277 0.003801 0.003293 8.34025 6.21784 8.24007 0.006590 -0.005224 -0.002718 5.96899 5.58345 8.17129 -0.004393 -0.007477 -0.000085 7.79271 7.37926 5.74341 -0.001774 0.001676 -0.002768 6.14470 7.11283 5.65258 0.005721 0.002698 0.000956 3.98313 9.88421 10.45273 0.002005 0.001448 -0.002934 3.30840 8.81267 9.34979 0.008610 0.002987 0.010578 16.86408 7.67481 3.93995 0.004537 0.009370 0.026118 18.50612 7.14240 4.33473 0.022971 -0.009529 -0.039347 18.11689 5.78382 7.14327 0.041642 -0.072051 0.023081 15.01808 8.46094 6.25529 0.078546 -0.118169 -0.075934 15.49694 8.30187 7.93923 0.035681 -0.053859 0.130247 15.02829 6.86945 6.97885 0.139240 -0.187372 0.120249 14.86133 3.98347 3.93683 0.008471 -0.002271 0.001903 14.86273 5.52841 3.05547 -0.006747 -0.000858 0.000833 14.52817 5.50276 4.79798 0.001162 -0.001837 0.002777 17.50696 3.51839 5.74075 0.004032 0.014635 -0.002458 17.46261 4.43739 2.28069 0.000675 -0.000091 0.000384 19.95455 9.53256 8.09916 -0.017910 -0.000632 -0.034439 20.24543 10.10008 5.73884 -0.020645 -0.000154 -0.002130 18.19761 13.52384 9.04927 -0.010654 0.005191 -0.015444 18.53221 11.22340 9.87461 -0.014715 -0.024014 0.008170 16.61724 12.78566 6.22363 0.017215 -0.002224 -0.008895 18.61993 14.18012 6.38042 -0.008649 -0.027992 -0.017267 17.95459 11.64909 4.01467 -0.051884 -0.046620 -0.037914 19.39101 12.48789 4.10163 0.065633 0.014103 -0.019810 21.24881 11.93311 9.76327 -0.041850 0.058704 -0.025341 21.11608 13.46143 9.08682 -0.033165 -0.067262 0.040131 ----------------------------------------------------------------------------------- total drift: -0.001652 0.028190 -0.000233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2510227211 eV energy without entropy= -383.2898479997 energy(sigma->0) = -383.26396448 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.180 2 0.672 1.504 0.017 2.193 3 0.676 1.520 0.018 2.214 4 0.672 1.493 0.013 2.178 5 0.675 1.521 0.018 2.214 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.673 0.970 0.324 1.967 9 0.674 0.965 0.272 1.912 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.896 12 0.669 0.968 0.340 1.977 13 0.672 0.958 0.318 1.949 14 0.674 0.966 0.272 1.912 15 0.678 0.983 0.239 1.900 16 0.679 0.977 0.238 1.894 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.950 0.010 4.203 20 1.245 2.945 0.011 4.201 21 1.245 2.949 0.011 4.205 22 1.235 2.973 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.238 0.014 3.215 30 0.963 2.234 0.014 3.211 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 0.162 0.002 0.000 0.164 38 0.163 0.002 0.000 0.166 39 0.164 0.002 0.000 0.166 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 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.156 55 0.165 0.002 0.000 0.167 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 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 0.152 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 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.83 3.05 92.00 total amount of memory used by VASP MPI-rank0 1508491. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8013. 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): 314.153 User time (sec): 309.714 System time (sec): 4.439 Elapsed time (sec): 314.252 Maximum memory used (kb): 2902500. Average memory used (kb): N/A Minor page faults: 238159 Major page faults: 0 Voluntary context switches: 3462