vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:00:17 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.497- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.72 27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.532 0.543 0.465- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210308960 0.527774470 0.318241560 0.262267570 0.397589350 0.269467150 0.132068590 0.456537000 0.219572780 0.649992190 0.638144440 0.494367480 0.553821990 0.580568160 0.496543050 0.599951310 0.775210010 0.494231400 0.264218720 0.490757780 0.276487660 0.163634180 0.536219590 0.237267500 0.355668190 0.540002230 0.352562440 0.444591500 0.475267990 0.352908080 0.370053040 0.422856640 0.476996740 0.610617380 0.574323220 0.446647100 0.647521510 0.724730730 0.449482410 0.640739580 0.421606750 0.442931590 0.575840410 0.320221200 0.372431700 0.570675650 0.366089850 0.567473440 0.276761270 0.523674420 0.178562290 0.304198930 0.511077230 0.347345010 0.188117690 0.562096280 0.142964740 0.128282130 0.597297130 0.264338720 0.607897270 0.582597020 0.336999300 0.630218920 0.499526390 0.470822990 0.643346970 0.713923210 0.339040770 0.695121900 0.766144790 0.465163110 0.390317320 0.477065350 0.394273260 0.340910480 0.460637750 0.562366500 0.466055700 0.555270870 0.358217410 0.595361940 0.369472960 0.461044330 0.605919060 0.384869510 0.654469420 0.610833740 0.257516910 0.335124870 0.198701350 0.499140830 0.376703520 0.218181140 0.578605160 0.342401970 0.251304300 0.543992530 0.147850550 0.257105330 0.374549850 0.335253200 0.293975800 0.378509840 0.242735410 0.235494310 0.380496240 0.224773720 0.105563840 0.462760230 0.169502030 0.116525290 0.438809360 0.281758340 0.154461390 0.416724510 0.195951260 0.169598590 0.585195770 0.099813860 0.099884560 0.584960190 0.290336650 0.372085380 0.559967650 0.262758260 0.354569020 0.598835740 0.413618540 0.468888550 0.423291700 0.405742460 0.446953180 0.457932250 0.256275520 0.338600860 0.373715770 0.436662340 0.409552080 0.388591140 0.516182940 0.309295150 0.477138250 0.551398230 0.356896610 0.491062750 0.606335910 0.489641830 0.569981200 0.313458950 0.471878080 0.577428570 0.418151330 0.645787360 0.639596720 0.567428290 0.684038230 0.619394390 0.481926930 0.620390790 0.624811860 0.315018550 0.553666460 0.570632180 0.568668230 0.532276130 0.543085310 0.464646300 0.539062890 0.630243540 0.484974240 0.599190930 0.825637320 0.464821840 0.601999490 0.780720070 0.567183950 0.567877440 0.751069690 0.479072770 0.651267930 0.751351190 0.301057860 0.695501760 0.801163830 0.509843930 0.652253970 0.416600570 0.346182540 0.679933100 0.401256830 0.497741570 0.534049420 0.288237390 0.405291070 0.567638900 0.363064470 0.292871930 0.533480210 0.415471130 0.573796820 0.553538960 0.296628300 0.579167280 0.612497990 0.433480420 0.669333750 0.632962220 0.355796450 0.667594170 0.635442440 0.268586760 0.290847550 0.620350480 0.219715770 0.376328760 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) 0.21030896 0.52777447 0.31824156 0.26226757 0.39758935 0.26946715 0.13206859 0.45653700 0.21957278 0.64999219 0.63814444 0.49436748 0.55382199 0.58056816 0.49654305 0.59995131 0.77521001 0.49423140 0.26421872 0.49075778 0.27648766 0.16363418 0.53621959 0.23726750 0.35566819 0.54000223 0.35256244 0.44459150 0.47526799 0.35290808 0.37005304 0.42285664 0.47699674 0.61061738 0.57432322 0.44664710 0.64752151 0.72473073 0.44948241 0.64073958 0.42160675 0.44293159 0.57584041 0.32022120 0.37243170 0.57067565 0.36608985 0.56747344 0.27676127 0.52367442 0.17856229 0.30419893 0.51107723 0.34734501 0.18811769 0.56209628 0.14296474 0.12828213 0.59729713 0.26433872 0.60789727 0.58259702 0.33699930 0.63021892 0.49952639 0.47082299 0.64334697 0.71392321 0.33904077 0.69512190 0.76614479 0.46516311 0.39031732 0.47706535 0.39427326 0.34091048 0.46063775 0.56236650 0.46605570 0.55527087 0.35821741 0.59536194 0.36947296 0.46104433 0.60591906 0.38486951 0.65446942 0.61083374 0.25751691 0.33512487 0.19870135 0.49914083 0.37670352 0.21818114 0.57860516 0.34240197 0.25130430 0.54399253 0.14785055 0.25710533 0.37454985 0.33525320 0.29397580 0.37850984 0.24273541 0.23549431 0.38049624 0.22477372 0.10556384 0.46276023 0.16950203 0.11652529 0.43880936 0.28175834 0.15446139 0.41672451 0.19595126 0.16959859 0.58519577 0.09981386 0.09988456 0.58496019 0.29033665 0.37208538 0.55996765 0.26275826 0.35456902 0.59883574 0.41361854 0.46888855 0.42329170 0.40574246 0.44695318 0.45793225 0.25627552 0.33860086 0.37371577 0.43666234 0.40955208 0.38859114 0.51618294 0.30929515 0.47713825 0.55139823 0.35689661 0.49106275 0.60633591 0.48964183 0.56998120 0.31345895 0.47187808 0.57742857 0.41815133 0.64578736 0.63959672 0.56742829 0.68403823 0.61939439 0.48192693 0.62039079 0.62481186 0.31501855 0.55366646 0.57063218 0.56866823 0.53227613 0.54308531 0.46464630 0.53906289 0.63024354 0.48497424 0.59919093 0.82563732 0.46482184 0.60199949 0.78072007 0.56718395 0.56787744 0.75106969 0.47907277 0.65126793 0.75135119 0.30105786 0.69550176 0.80116383 0.50984393 0.65225397 0.41660057 0.34618254 0.67993310 0.40125683 0.49774157 0.53404942 0.28823739 0.40529107 0.56763890 0.36306447 0.29287193 0.53348021 0.41547113 0.57379682 0.55353896 0.29662830 0.57916728 0.61249799 0.43348042 0.66933375 0.63296222 0.35579645 0.66759417 0.63544244 0.26858676 0.29084755 0.62035048 0.21971577 0.37632876 position of ions in cartesian coordinates (Angst): 6.30926880 10.55548940 4.77362340 7.86802710 7.95178700 4.04200725 3.96205770 9.13074000 3.29359170 19.49976570 12.76288880 7.41551220 16.61465970 11.61136320 7.44814575 17.99853930 15.50420020 7.41347100 7.92656160 9.81515560 4.14731490 4.90902540 10.72439180 3.55901250 10.67004570 10.80004460 5.28843660 13.33774500 9.50535980 5.29362120 11.10159120 8.45713280 7.15495110 18.31852140 11.48646440 6.69970650 19.42564530 14.49461460 6.74223615 19.22218740 8.43213500 6.64397385 17.27521230 6.40442400 5.58647550 17.12026950 7.32179700 8.51210160 8.30283810 10.47348840 2.67843435 9.12596790 10.22154460 5.21017515 5.64353070 11.24192560 2.14447110 3.84846390 11.94594260 3.96508080 18.23691810 11.65194040 5.05498950 18.90656760 9.99052780 7.06234485 19.30040910 14.27846420 5.08561155 20.85365700 15.32289580 6.97744665 11.70951960 9.54130700 5.91409890 10.22731440 9.21275500 8.43549750 13.98167100 11.10541740 5.37326115 17.86085820 7.38945920 6.91566495 18.17757180 7.69739020 9.81704130 18.32501220 5.15033820 5.02687305 5.96104050 9.98281660 5.65055280 6.54543420 11.57210320 5.13602955 7.53912900 10.87985060 2.21775825 7.71315990 7.49099700 5.02879800 8.81927400 7.57019680 3.64103115 7.06482930 7.60992480 3.37160580 3.16691520 9.25520460 2.54253045 3.49575870 8.77618720 4.22637510 4.63384170 8.33449020 2.93926890 5.08795770 11.70391540 1.49720790 2.99653680 11.69920380 4.35504975 11.16256140 11.19935300 3.94137390 10.63707060 11.97671480 6.20427810 14.06665650 8.46583400 6.08613690 13.40859540 9.15864500 3.84413280 10.15802580 7.47431540 6.54993510 12.28656240 7.77182280 7.74274410 9.27885450 9.54276500 8.27097345 10.70689830 9.82125500 9.09503865 14.68925490 11.39962400 4.70188425 14.15634240 11.54857140 6.27226995 19.37362080 12.79193440 8.51142435 20.52114690 12.38788780 7.22890395 18.61172370 12.49623720 4.72527825 16.60999380 11.41264360 8.53002345 15.96828390 10.86170620 6.96969450 16.17188670 12.60487080 7.27461360 17.97572790 16.51274640 6.97232760 18.05998470 15.61440140 8.50775925 17.03632320 15.02139380 7.18609155 19.53803790 15.02702380 4.51586790 20.86505280 16.02327660 7.64765895 19.56761910 8.33201140 5.19273810 20.39799300 8.02513660 7.46612355 16.02148260 5.76474780 6.07936605 17.02916700 7.26128940 4.39307895 16.00440630 8.30942260 8.60695230 16.60616880 5.93256600 8.68750920 18.37493970 8.66960840 10.04000625 18.98886660 7.11592900 10.01391255 19.06327320 5.37173520 4.36271325 18.61051440 4.39431540 5.64493140 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1427 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449679E+04 (-0.4420247E+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 = 14405.40174555 -Hartree energ DENC = -19922.96171751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95893306 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01029874 eigenvalues EBANDS = -1102.58050486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.67870717 eV energy without entropy = 1449.66840842 energy(sigma->0) = 1449.67527425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224346E+04 (-0.1149590E+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 = 14405.40174555 -Hartree energ DENC = -19922.96171751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95893306 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05526403 eigenvalues EBANDS = -2326.97159335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.33258396 eV energy without entropy = 225.27731993 energy(sigma->0) = 225.31416261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5877502E+03 (-0.5844425E+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 = 14405.40174555 -Hartree energ DENC = -19922.96171751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95893306 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02180606 eigenvalues EBANDS = -2914.68838324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.41766390 eV energy without entropy = -362.43946996 energy(sigma->0) = -362.42493258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7090990E+02 (-0.7064945E+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 = 14405.40174555 -Hartree energ DENC = -19922.96171751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95893306 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924369 eigenvalues EBANDS = -2985.61572086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.32756389 eV energy without entropy = -433.36680758 energy(sigma->0) = -433.34064512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587270E+01 (-0.1584836E+01) number of electron 184.0000085 magnetization augmentation part 8.2849032 magnetization Broyden mixing: rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01 rms(prec ) = 0.44215E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -19922.96171751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95893306 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951491 eigenvalues EBANDS = -2987.20326235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91483416 eV energy without entropy = -434.95434907 energy(sigma->0) = -434.92800580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4589082E+02 (-0.1476490E+02) number of electron 184.0000070 magnetization augmentation part 6.3921054 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20351.42543676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24200283 PAW double counting = 10126.25312467 -9980.76247685 entropy T*S EENTRO = 0.04981734 eigenvalues EBANDS = -2533.02450008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02401769 eV energy without entropy = -389.07383503 energy(sigma->0) = -389.04062347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3452299E+01 (-0.1347429E+01) number of electron 184.0000068 magnetization augmentation part 6.1000133 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20494.45097564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44194234 PAW double counting = 15027.28899205 -14882.52178700 entropy T*S EENTRO = 0.03001098 eigenvalues EBANDS = -2394.00335297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57171909 eV energy without entropy = -385.60173007 energy(sigma->0) = -385.58172275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1461464E+01 (-0.2201939E+00) number of electron 184.0000069 magnetization augmentation part 6.1957140 magnetization Broyden mixing: rms(total) = 0.43438E+00 rms(broyden)= 0.43430E+00 rms(prec ) = 0.45368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.2702 1.0738 1.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20567.77914384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.41201101 PAW double counting = 17243.69318313 -17099.13638669 entropy T*S EENTRO = 0.03929190 eigenvalues EBANDS = -2322.98266177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11025511 eV energy without entropy = -384.14954702 energy(sigma->0) = -384.12335242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5398345E+00 (-0.1596586E+00) number of electron 184.0000068 magnetization augmentation part 6.1688765 magnetization Broyden mixing: rms(total) = 0.13310E+00 rms(broyden)= 0.13295E+00 rms(prec ) = 0.15173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 2.2875 1.1076 0.9343 0.9343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20650.36725351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58517379 PAW double counting = 18932.61674811 -18788.36611075 entropy T*S EENTRO = 0.02305396 eigenvalues EBANDS = -2243.70548336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57042061 eV energy without entropy = -383.59347456 energy(sigma->0) = -383.57810526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7335776E-01 (-0.2502020E-01) number of electron 184.0000069 magnetization augmentation part 6.1605520 magnetization Broyden mixing: rms(total) = 0.10403E+00 rms(broyden)= 0.10385E+00 rms(prec ) = 0.12090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 2.3130 1.0857 1.0407 0.7862 0.7862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20667.48620754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02506348 PAW double counting = 18994.99159266 -18850.71220934 entropy T*S EENTRO = 0.03892113 eigenvalues EBANDS = -2226.99767437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49706285 eV energy without entropy = -383.53598397 energy(sigma->0) = -383.51003656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1788698E-01 (-0.3135471E-01) number of electron 184.0000067 magnetization augmentation part 6.1556724 magnetization Broyden mixing: rms(total) = 0.10215E+00 rms(broyden)= 0.10195E+00 rms(prec ) = 0.11983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 2.2596 1.0899 1.0899 1.2888 0.9220 0.3704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20676.71478836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23638138 PAW double counting = 19024.09263915 -18879.79021810 entropy T*S EENTRO = 0.04342224 eigenvalues EBANDS = -2217.99006331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47917586 eV energy without entropy = -383.52259810 energy(sigma->0) = -383.49364994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1713552E-01 (-0.3111995E-01) number of electron 184.0000068 magnetization augmentation part 6.1595555 magnetization Broyden mixing: rms(total) = 0.10021E+00 rms(broyden)= 0.99925E-01 rms(prec ) = 0.11361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 2.1218 1.7863 1.0610 1.0610 0.7227 0.7227 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20690.29192266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43594318 PAW double counting = 19008.61954214 -18864.26478962 entropy T*S EENTRO = 0.04447281 eigenvalues EBANDS = -2204.64873734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46204034 eV energy without entropy = -383.50651315 energy(sigma->0) = -383.47686461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2577296E-01 (-0.7541370E-02) number of electron 184.0000069 magnetization augmentation part 6.1551044 magnetization Broyden mixing: rms(total) = 0.62281E-01 rms(broyden)= 0.62020E-01 rms(prec ) = 0.75132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 2.1174 2.1174 1.0839 1.0839 0.7317 0.7317 0.4453 0.4453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20699.72204937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60847097 PAW double counting = 18998.09741159 -18853.72102934 entropy T*S EENTRO = 0.04823773 eigenvalues EBANDS = -2195.39076010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43626738 eV energy without entropy = -383.48450511 energy(sigma->0) = -383.45234662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1052906E-01 (-0.3596315E-02) number of electron 184.0000068 magnetization augmentation part 6.1535348 magnetization Broyden mixing: rms(total) = 0.41749E-01 rms(broyden)= 0.41646E-01 rms(prec ) = 0.52391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 2.5036 2.5036 1.1024 1.1024 0.8749 0.8749 0.8228 0.4081 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20711.80570151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80575018 PAW double counting = 18990.12566424 -18845.72185376 entropy T*S EENTRO = 0.04810479 eigenvalues EBANDS = -2183.52115341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42573832 eV energy without entropy = -383.47384311 energy(sigma->0) = -383.44177325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4304965E-02 (-0.2861248E-02) number of electron 184.0000068 magnetization augmentation part 6.1504517 magnetization Broyden mixing: rms(total) = 0.32988E-01 rms(broyden)= 0.32813E-01 rms(prec ) = 0.40307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 2.5965 2.5965 1.1367 1.1367 0.9517 0.8240 0.8240 0.6466 0.4146 0.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20728.70125206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05508517 PAW double counting = 18971.10503678 -18826.66966560 entropy T*S EENTRO = 0.05058951 eigenvalues EBANDS = -2166.90467831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42143336 eV energy without entropy = -383.47202286 energy(sigma->0) = -383.43829653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1927564E-02 (-0.8705083E-03) number of electron 184.0000068 magnetization augmentation part 6.1497107 magnetization Broyden mixing: rms(total) = 0.17154E-01 rms(broyden)= 0.17103E-01 rms(prec ) = 0.24230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 2.9838 2.6747 1.1204 1.1204 0.9109 0.9109 0.8464 0.8464 0.7405 0.4073 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20734.40788623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12001679 PAW double counting = 18964.23683894 -18819.79493534 entropy T*S EENTRO = 0.05071645 eigenvalues EBANDS = -2161.27156268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42336092 eV energy without entropy = -383.47407737 energy(sigma->0) = -383.44026640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6468520E-02 (-0.6208918E-03) number of electron 184.0000068 magnetization augmentation part 6.1494122 magnetization Broyden mixing: rms(total) = 0.18635E-01 rms(broyden)= 0.18603E-01 rms(prec ) = 0.22856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 3.1757 2.5473 1.1525 1.1525 1.0338 0.9872 0.9872 0.7828 0.7828 0.5100 0.4205 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20742.74722188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19453692 PAW double counting = 18945.98602271 -18801.53139138 entropy T*S EENTRO = 0.04955427 eigenvalues EBANDS = -2153.02478124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42982944 eV energy without entropy = -383.47938371 energy(sigma->0) = -383.44634753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2813131E-02 (-0.3645902E-03) number of electron 184.0000068 magnetization augmentation part 6.1495385 magnetization Broyden mixing: rms(total) = 0.13952E-01 rms(broyden)= 0.13932E-01 rms(prec ) = 0.18275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 3.8503 2.4739 1.4567 1.1907 0.7990 0.7990 1.0754 0.9750 0.9750 0.7567 0.4245 0.4245 0.4516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20745.13107592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21940029 PAW double counting = 18946.79022693 -18802.33530017 entropy T*S EENTRO = 0.05053306 eigenvalues EBANDS = -2150.66987792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43264257 eV energy without entropy = -383.48317563 energy(sigma->0) = -383.44948693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1014845E-01 (-0.3435986E-03) number of electron 184.0000068 magnetization augmentation part 6.1485678 magnetization Broyden mixing: rms(total) = 0.10163E-01 rms(broyden)= 0.10118E-01 rms(prec ) = 0.12715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 4.4890 2.5167 2.1102 1.2042 1.0241 1.0241 1.0340 1.0340 0.8141 0.8141 0.6779 0.4207 0.4207 0.4048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20753.00930500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27580591 PAW double counting = 18937.38741628 -18792.92939438 entropy T*S EENTRO = 0.04943128 eigenvalues EBANDS = -2142.86019627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44279102 eV energy without entropy = -383.49222230 energy(sigma->0) = -383.45926811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9344863E-02 (-0.1788998E-03) number of electron 184.0000068 magnetization augmentation part 6.1482749 magnetization Broyden mixing: rms(total) = 0.78829E-02 rms(broyden)= 0.78702E-02 rms(prec ) = 0.93946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 4.9976 2.5122 2.0607 1.8497 1.0583 1.0583 1.0431 1.0431 0.8278 0.8278 0.7384 0.7384 0.4203 0.4203 0.4065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20757.63248162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29354074 PAW double counting = 18934.07441238 -18789.61645127 entropy T*S EENTRO = 0.04989648 eigenvalues EBANDS = -2138.26450375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45213588 eV energy without entropy = -383.50203237 energy(sigma->0) = -383.46876805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8216754E-02 (-0.9711507E-04) number of electron 184.0000068 magnetization augmentation part 6.1485789 magnetization Broyden mixing: rms(total) = 0.66200E-02 rms(broyden)= 0.65836E-02 rms(prec ) = 0.76805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 5.5429 2.5492 2.5492 1.7622 1.1451 1.1451 1.0057 1.0057 0.8218 0.8218 0.9602 0.7268 0.7268 0.4211 0.4211 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20760.04371902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29224207 PAW double counting = 18935.64002226 -18791.18100334 entropy T*S EENTRO = 0.05028604 eigenvalues EBANDS = -2135.86163179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46035264 eV energy without entropy = -383.51063867 energy(sigma->0) = -383.47711465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4298785E-02 (-0.3458554E-04) number of electron 184.0000068 magnetization augmentation part 6.1484311 magnetization Broyden mixing: rms(total) = 0.47918E-02 rms(broyden)= 0.47842E-02 rms(prec ) = 0.54318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 6.5496 2.9336 2.4296 1.3953 1.3211 1.3211 1.0790 1.0790 0.8332 0.8332 0.8870 0.8870 0.7070 0.7070 0.4211 0.4211 0.4092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20761.20178661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29179489 PAW double counting = 18938.33340668 -18793.87420515 entropy T*S EENTRO = 0.05011611 eigenvalues EBANDS = -2134.70742850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46465142 eV energy without entropy = -383.51476754 energy(sigma->0) = -383.48135679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1991621E-02 (-0.7591428E-05) number of electron 184.0000068 magnetization augmentation part 6.1483086 magnetization Broyden mixing: rms(total) = 0.20082E-02 rms(broyden)= 0.19885E-02 rms(prec ) = 0.24849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 7.0148 3.2553 2.4079 1.7157 1.3968 1.3968 1.0670 1.0670 0.8280 0.8280 1.0160 1.0160 0.7792 0.7792 0.6533 0.4213 0.4213 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20761.87718836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29106595 PAW double counting = 18938.61864935 -18794.15907734 entropy T*S EENTRO = 0.05008606 eigenvalues EBANDS = -2134.03362985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46664304 eV energy without entropy = -383.51672911 energy(sigma->0) = -383.48333840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2944746E-02 (-0.1518120E-04) number of electron 184.0000068 magnetization augmentation part 6.1483167 magnetization Broyden mixing: rms(total) = 0.13456E-02 rms(broyden)= 0.13428E-02 rms(prec ) = 0.16465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 7.3354 3.5746 2.2631 2.2631 1.5399 1.2182 1.2182 0.8325 0.8325 0.9656 0.9656 1.0696 0.8853 0.8247 0.8247 0.6745 0.4213 0.4213 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20762.19809235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28548053 PAW double counting = 18941.18679551 -18796.72699801 entropy T*S EENTRO = 0.05014599 eigenvalues EBANDS = -2133.71037060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46958779 eV energy without entropy = -383.51973378 energy(sigma->0) = -383.48630312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1473125E-02 (-0.5964610E-05) number of electron 184.0000068 magnetization augmentation part 6.1482708 magnetization Broyden mixing: rms(total) = 0.83388E-03 rms(broyden)= 0.83183E-03 rms(prec ) = 0.10416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5855 7.9296 4.1785 2.5844 2.5844 1.4777 1.3117 1.3117 0.8309 0.8309 1.0283 1.0283 1.1200 1.1200 0.8390 0.8390 0.7508 0.6919 0.4213 0.4213 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20762.35882523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28325565 PAW double counting = 18942.04332710 -18797.58334507 entropy T*S EENTRO = 0.05010206 eigenvalues EBANDS = -2133.54902658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47106091 eV energy without entropy = -383.52116297 energy(sigma->0) = -383.48776160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1036647E-02 (-0.5154425E-05) number of electron 184.0000068 magnetization augmentation part 6.1482236 magnetization Broyden mixing: rms(total) = 0.77001E-03 rms(broyden)= 0.76866E-03 rms(prec ) = 0.88125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 8.0045 4.4029 2.4688 2.4688 1.8785 1.2870 1.2870 1.1764 1.1764 0.8319 0.8319 0.9947 0.9947 0.8975 0.8975 0.7769 0.7769 0.6692 0.4213 0.4213 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20762.43040338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28097786 PAW double counting = 18941.97776832 -18797.51767425 entropy T*S EENTRO = 0.05005471 eigenvalues EBANDS = -2133.47627197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47209756 eV energy without entropy = -383.52215227 energy(sigma->0) = -383.48878246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2091951E-03 (-0.3819013E-06) number of electron 184.0000068 magnetization augmentation part 6.1482018 magnetization Broyden mixing: rms(total) = 0.37834E-03 rms(broyden)= 0.37752E-03 rms(prec ) = 0.46026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6452 8.2560 4.8567 2.8082 2.8082 2.0182 1.5281 1.3614 1.3614 1.0236 1.0236 0.8317 0.8317 1.0269 1.0269 0.8909 0.8909 0.8609 0.8609 0.6770 0.4213 0.4213 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20762.45977637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28115113 PAW double counting = 18941.93166813 -18797.47180095 entropy T*S EENTRO = 0.05007335 eigenvalues EBANDS = -2133.44707320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47230676 eV energy without entropy = -383.52238010 energy(sigma->0) = -383.48899787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2896387E-03 (-0.1278035E-05) number of electron 184.0000068 magnetization augmentation part 6.1482241 magnetization Broyden mixing: rms(total) = 0.22338E-03 rms(broyden)= 0.22222E-03 rms(prec ) = 0.26522E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6442 8.4198 5.3063 2.6542 2.6542 2.0144 2.0144 1.2474 1.2474 0.8318 0.8318 0.9951 0.9951 1.1086 1.1086 1.1287 0.8751 0.8751 0.7899 0.7899 0.6769 0.4213 0.4213 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20762.47957699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28050334 PAW double counting = 18941.17364970 -18796.71380436 entropy T*S EENTRO = 0.05007407 eigenvalues EBANDS = -2133.42689330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47259640 eV energy without entropy = -383.52267046 energy(sigma->0) = -383.48928775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4324190E-04 (-0.1433893E-06) number of electron 184.0000068 magnetization augmentation part 6.1482160 magnetization Broyden mixing: rms(total) = 0.17851E-03 rms(broyden)= 0.17825E-03 rms(prec ) = 0.21871E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 8.4390 5.4742 2.7572 2.7572 2.0255 2.0255 1.3069 1.3069 1.2411 1.2411 1.0259 1.0259 0.8318 0.8318 1.0684 0.8891 0.8891 0.8427 0.8427 0.8058 0.6793 0.4213 0.4213 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20762.49001883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28063097 PAW double counting = 18941.46518778 -18797.00536042 entropy T*S EENTRO = 0.05008438 eigenvalues EBANDS = -2133.41661467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47263964 eV energy without entropy = -383.52272402 energy(sigma->0) = -383.48933443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5933989E-04 (-0.1613810E-06) number of electron 184.0000068 magnetization augmentation part 6.1482084 magnetization Broyden mixing: rms(total) = 0.15733E-03 rms(broyden)= 0.15689E-03 rms(prec ) = 0.18466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6787 8.6445 5.9755 3.3721 2.4294 2.3098 1.7083 1.3946 1.3946 1.3379 1.3379 0.8318 0.8318 1.0197 1.0197 1.1852 1.0321 0.8929 0.8929 0.8220 0.8220 0.7820 0.6788 0.4213 0.4213 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20762.50233815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28075531 PAW double counting = 18941.31700572 -18796.85717584 entropy T*S EENTRO = 0.05007534 eigenvalues EBANDS = -2133.40447250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47269898 eV energy without entropy = -383.52277432 energy(sigma->0) = -383.48939076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3270497E-04 (-0.1068188E-06) number of electron 184.0000068 magnetization augmentation part 6.1482084 magnetization Broyden mixing: rms(total) = 0.10211E-03 rms(broyden)= 0.10177E-03 rms(prec ) = 0.11689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6498 8.6264 6.0181 3.2862 2.3810 2.2219 2.2219 1.3897 1.3897 1.2701 1.2701 1.0202 1.0202 0.8318 0.8318 1.0951 1.0951 0.9112 0.9112 0.4213 0.4213 0.4094 0.8367 0.8367 0.6756 0.7504 0.7504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20762.50934603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28079316 PAW double counting = 18941.26968142 -18796.80985025 entropy T*S EENTRO = 0.05007479 eigenvalues EBANDS = -2133.39753592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47273168 eV energy without entropy = -383.52280647 energy(sigma->0) = -383.48942328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9911717E-05 (-0.2875451E-07) number of electron 184.0000068 magnetization augmentation part 6.1482084 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.40174555 -Hartree energ DENC = -20762.51114754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28077240 PAW double counting = 18941.35240204 -18796.89256228 entropy T*S EENTRO = 0.05007580 eigenvalues EBANDS = -2133.39573317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47274159 eV energy without entropy = -383.52281739 energy(sigma->0) = -383.48943353 -------------------------------------------------------------------------------------------------------- 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 -57.5815 2 -57.4160 3 -57.9641 4 -57.6517 5 -57.5653 6 -58.0301 7 -93.0605 8 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-.194E+01 0.540E+01 -.431E+01 0.627E-04 -.108E-03 0.190E-03 ----------------------------------------------------------------------------------------------- 0.388E+02 -.584E+02 -.319E+02 -.171E-12 -.412E-12 -.114E-12 -.388E+02 0.584E+02 0.319E+02 0.850E-03 -.863E-03 -.173E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30927 10.55549 4.77362 0.009208 -0.002986 0.004352 7.86803 7.95179 4.04201 -0.004245 -0.010301 0.004551 3.96206 9.13074 3.29359 0.002295 0.000783 0.000132 19.49977 12.76289 7.41551 0.026563 0.005732 -0.002794 16.61466 11.61136 7.44815 -0.004206 -0.026821 0.034506 17.99854 15.50420 7.41347 -0.001497 0.003917 -0.004537 7.92656 9.81516 4.14731 -0.003747 -0.013400 -0.013114 4.90903 10.72439 3.55901 -0.004388 0.011277 -0.002149 10.67005 10.80004 5.28844 -0.010935 0.017806 0.001374 13.33775 9.50536 5.29362 -0.007775 0.015265 -0.032255 11.10159 8.45713 7.15495 -0.013447 -0.017894 0.012125 18.31852 11.48646 6.69971 0.026408 0.002189 0.051647 19.42565 14.49461 6.74224 0.026633 0.021676 0.008862 19.22219 8.43214 6.64397 -0.001334 0.002279 0.017156 17.27521 6.40442 5.58648 -0.016733 0.012876 0.016251 17.12027 7.32180 8.51210 0.023874 0.009681 0.038239 8.30284 10.47349 2.67843 0.010052 -0.008242 -0.011265 9.12597 10.22154 5.21018 -0.010489 0.006390 0.006162 5.64353 11.24193 2.14447 -0.004855 -0.005142 0.011380 3.84846 11.94594 3.96508 0.007959 0.001098 -0.001228 18.23692 11.65194 5.05499 -0.015084 0.007653 0.006433 18.90657 9.99053 7.06234 0.015724 0.002466 -0.007383 19.30041 14.27846 5.08561 0.002818 -0.005938 -0.014614 20.85366 15.32290 6.97745 -0.003224 0.020134 0.010267 11.70952 9.54131 5.91410 0.023723 -0.012080 -0.018894 10.22731 9.21275 8.43550 -0.015238 0.001476 0.003755 13.98167 11.10542 5.37326 0.012343 0.064805 -0.026978 17.86086 7.38946 6.91566 0.008203 -0.001986 -0.029958 18.17757 7.69739 9.81704 -0.009349 -0.011011 -0.014754 18.32501 5.15034 5.02687 0.004054 0.006859 -0.012420 5.96104 9.98282 5.65055 -0.001334 0.005011 -0.000059 6.54543 11.57210 5.13603 -0.002534 -0.001975 -0.003444 7.53913 10.87985 2.21776 -0.008219 -0.000515 -0.003131 7.71316 7.49100 5.02880 -0.005652 -0.005742 0.011790 8.81927 7.57020 3.64103 0.002178 0.000269 -0.002785 7.06483 7.60992 3.37161 -0.002600 0.001797 -0.002825 3.16692 9.25520 2.54253 -0.001740 0.001397 -0.000251 3.49576 8.77619 4.22638 -0.001490 0.003339 -0.000357 4.63384 8.33449 2.93927 -0.001588 -0.007537 -0.001108 5.08796 11.70392 1.49721 -0.007834 0.006632 -0.006351 2.99654 11.69920 4.35505 -0.005228 -0.010198 0.004409 11.16256 11.19935 3.94137 0.001642 0.003237 -0.008857 10.63707 11.97671 6.20428 -0.003493 0.002762 0.005022 14.06666 8.46583 6.08614 0.001925 -0.004638 0.000306 13.40860 9.15864 3.84413 -0.023668 -0.041942 -0.024316 10.15803 7.47432 6.54994 -0.004186 -0.007818 0.000293 12.28656 7.77182 7.74274 -0.001941 0.002791 -0.002373 9.27885 9.54277 8.27097 0.001376 -0.006873 -0.003098 10.70690 9.82125 9.09504 0.001842 0.005475 0.006658 14.68925 11.39962 4.70188 -0.026311 -0.041552 -0.036657 14.15634 11.54857 6.27227 -0.080204 0.005129 -0.001465 19.37362 12.79193 8.51142 0.006157 0.001725 -0.000607 20.52115 12.38789 7.22890 0.033635 0.014051 0.000557 18.61172 12.49624 4.72528 -0.008787 -0.005925 0.001991 16.60999 11.41264 8.53002 0.045485 0.030738 0.011258 15.96828 10.86171 6.96969 0.013516 -0.020278 0.028413 16.17189 12.60487 7.27461 0.009631 -0.005188 0.017344 17.97573 16.51275 6.97233 0.002340 -0.001589 0.001833 18.05998 15.61440 8.50776 0.004082 0.002538 -0.005224 17.03632 15.02139 7.18609 -0.007166 0.000501 -0.000904 19.53804 15.02702 4.51587 0.002226 -0.000182 -0.000920 20.86505 16.02328 7.64766 -0.002201 -0.011015 -0.011261 19.56762 8.33201 5.19274 0.001862 -0.000944 -0.001771 20.39799 8.02514 7.46612 0.000216 -0.002461 -0.000193 16.02148 5.76475 6.07937 0.006183 0.004790 -0.001826 17.02917 7.26129 4.39308 0.002022 0.005056 -0.003196 16.00441 8.30942 8.60695 -0.001772 -0.007602 0.003561 16.60617 5.93257 8.68751 0.000916 -0.004651 -0.000276 18.37494 8.66961 10.04001 -0.001085 0.000072 -0.001801 18.98887 7.11593 10.01391 -0.008403 0.007194 -0.002383 19.06327 5.37174 4.36271 -0.003414 -0.003972 -0.000752 18.61051 4.39432 5.64493 0.000305 -0.010472 -0.000093 ----------------------------------------------------------------------------------- total drift: -0.000380 -0.012137 -0.002122 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4727415940 eV energy without entropy= -383.5228173898 energy(sigma->0) = -383.48943353 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.508 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.318 1.948 9 0.677 0.962 0.266 1.905 10 0.679 0.985 0.239 1.903 11 0.679 0.982 0.235 1.897 12 0.666 0.962 0.337 1.965 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.274 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.965 2.234 0.014 3.214 28 0.975 2.195 0.006 3.175 29 0.961 2.240 0.014 3.215 30 0.964 2.232 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 691.558 User time (sec): 624.524 System time (sec): 67.034 Elapsed time (sec): 691.510 Maximum memory used (kb): 1304952. Average memory used (kb): N/A Minor page faults: 382907 Major page faults: 0 Voluntary context switches: 11662