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 2024.09.19 15:09:40 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 = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 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 F 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 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 = 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 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38 6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.37 26 2.37 7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.334 0.659 0.526- 76 1.58 78 1.62 43 1.64 74 1.66 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38 17 0.099 0.542 0.823- 48 1.66 16 2.36 36 2.36 20 2.40 18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36 26 0.355 0.541 0.436- 43 1.62 27 2.37 6 2.37 38 2.39 27 0.606 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36 37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39 38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.39 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.601 0.661 0.740- 77 1.59 75 1.60 56 1.65 74 1.67 43 0.358 0.594 0.518- 26 1.62 11 1.64 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.129 0.599 0.754- 63 0.97 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.594 0.596 0.744- 37 1.63 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.034 0.623 0.732- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.622 0.522- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.438 0.744 0.653- 79 1.01 74 0.464 0.684 0.633- 11 1.66 42 1.67 75 0.803 0.675 0.721- 42 1.60 76 0.362 0.678 0.389- 11 1.58 77 0.556 0.680 0.876- 42 1.59 78 0.129 0.669 0.554- 11 1.62 79 0.418 0.782 0.675- 73 1.01 80 0.593 0.747 0.507- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848322930 0.307127030 0.062938850 0.848690280 0.385125060 0.444554100 0.098272640 0.306997860 0.192991420 0.098447400 0.383139240 0.317899100 0.855525910 0.541306230 0.436786490 0.103790840 0.537445200 0.307357750 0.848799680 0.458307130 0.065428090 0.844928980 0.229306410 0.442199740 0.099367780 0.458329180 0.192816230 0.094812790 0.228556380 0.313914250 0.334309570 0.658847000 0.525887900 0.848715170 0.307663780 0.564509730 0.849078050 0.383615040 0.938975160 0.098631670 0.308088410 0.693856310 0.099418430 0.386183950 0.812638730 0.848985700 0.537269610 0.949169030 0.099391220 0.541795740 0.822936810 0.850014920 0.464018050 0.561790180 0.844981960 0.228508880 0.942727900 0.099032700 0.465182740 0.693184660 0.095019810 0.229379080 0.814826430 0.348333180 0.307089330 0.062983800 0.349009390 0.384959480 0.444094170 0.598369040 0.307125550 0.192942440 0.599224370 0.383144140 0.317955020 0.354592980 0.541004700 0.435546870 0.605726110 0.538447390 0.308573150 0.350549280 0.458296090 0.066507690 0.344927630 0.229066920 0.442057120 0.600525850 0.458823250 0.194631720 0.594949230 0.228682310 0.313862820 0.348385610 0.307456360 0.564362880 0.349517300 0.383715160 0.939507410 0.598506360 0.307863190 0.693501020 0.599246960 0.385841370 0.812295500 0.348066390 0.536753850 0.950910590 0.596493360 0.540571470 0.822153330 0.349581760 0.463839520 0.562554680 0.344941060 0.228480320 0.942824580 0.600128630 0.464352360 0.692633930 0.594924290 0.229245970 0.814801500 0.601107220 0.660670370 0.739732300 0.358127610 0.594459190 0.518128110 0.111725620 0.589512940 0.211502620 0.333888410 0.177850890 0.541195830 0.083603950 0.176929390 0.215918570 0.362434930 0.588664070 0.046560590 0.129441160 0.599331900 0.753686430 0.333707130 0.176971360 0.041126340 0.083905730 0.178610910 0.714470580 0.852846440 0.594218760 0.525864100 0.614102510 0.589748990 0.211142580 0.833751840 0.178144500 0.541487410 0.583914200 0.177064460 0.215842030 0.861861510 0.589345510 0.044561100 0.594149780 0.595520040 0.743643590 0.833865490 0.177015540 0.041069610 0.583775770 0.178386960 0.714676720 0.012090720 0.593561640 0.151237570 0.933049600 0.174741170 0.601586380 0.182682810 0.173322180 0.155866730 0.262363020 0.593629590 0.106006190 0.034149600 0.622967180 0.731605260 0.932860040 0.173424270 0.101218710 0.183384020 0.174999030 0.654594420 0.943068360 0.621537210 0.521524400 0.513396070 0.593868430 0.151579920 0.433078940 0.174416830 0.601345500 0.682901810 0.173454210 0.155704520 0.762331870 0.593950560 0.104906170 0.432778570 0.173398190 0.101199140 0.683183310 0.174905850 0.654686430 0.438420630 0.744078840 0.652683020 0.463826440 0.683787360 0.633453190 0.802917790 0.674740170 0.721104820 0.361911490 0.678044600 0.388847750 0.555991330 0.680182310 0.875779870 0.129060080 0.668547330 0.553985500 0.418399320 0.782484780 0.675157070 0.593450380 0.746996120 0.507481190 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 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 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 41 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 : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84832293 0.30712703 0.06293885 0.84869028 0.38512506 0.44455410 0.09827264 0.30699786 0.19299142 0.09844740 0.38313924 0.31789910 0.85552591 0.54130623 0.43678649 0.10379084 0.53744520 0.30735775 0.84879968 0.45830713 0.06542809 0.84492898 0.22930641 0.44219974 0.09936778 0.45832918 0.19281623 0.09481279 0.22855638 0.31391425 0.33430957 0.65884700 0.52588790 0.84871517 0.30766378 0.56450973 0.84907805 0.38361504 0.93897516 0.09863167 0.30808841 0.69385631 0.09941843 0.38618395 0.81263873 0.84898570 0.53726961 0.94916903 0.09939122 0.54179574 0.82293681 0.85001492 0.46401805 0.56179018 0.84498196 0.22850888 0.94272790 0.09903270 0.46518274 0.69318466 0.09501981 0.22937908 0.81482643 0.34833318 0.30708933 0.06298380 0.34900939 0.38495948 0.44409417 0.59836904 0.30712555 0.19294244 0.59922437 0.38314414 0.31795502 0.35459298 0.54100470 0.43554687 0.60572611 0.53844739 0.30857315 0.35054928 0.45829609 0.06650769 0.34492763 0.22906692 0.44205712 0.60052585 0.45882325 0.19463172 0.59494923 0.22868231 0.31386282 0.34838561 0.30745636 0.56436288 0.34951730 0.38371516 0.93950741 0.59850636 0.30786319 0.69350102 0.59924696 0.38584137 0.81229550 0.34806639 0.53675385 0.95091059 0.59649336 0.54057147 0.82215333 0.34958176 0.46383952 0.56255468 0.34494106 0.22848032 0.94282458 0.60012863 0.46435236 0.69263393 0.59492429 0.22924597 0.81480150 0.60110722 0.66067037 0.73973230 0.35812761 0.59445919 0.51812811 0.11172562 0.58951294 0.21150262 0.33388841 0.17785089 0.54119583 0.08360395 0.17692939 0.21591857 0.36243493 0.58866407 0.04656059 0.12944116 0.59933190 0.75368643 0.33370713 0.17697136 0.04112634 0.08390573 0.17861091 0.71447058 0.85284644 0.59421876 0.52586410 0.61410251 0.58974899 0.21114258 0.83375184 0.17814450 0.54148741 0.58391420 0.17706446 0.21584203 0.86186151 0.58934551 0.04456110 0.59414978 0.59552004 0.74364359 0.83386549 0.17701554 0.04106961 0.58377577 0.17838696 0.71467672 0.01209072 0.59356164 0.15123757 0.93304960 0.17474117 0.60158638 0.18268281 0.17332218 0.15586673 0.26236302 0.59362959 0.10600619 0.03414960 0.62296718 0.73160526 0.93286004 0.17342427 0.10121871 0.18338402 0.17499903 0.65459442 0.94306836 0.62153721 0.52152440 0.51339607 0.59386843 0.15157992 0.43307894 0.17441683 0.60134550 0.68290181 0.17345421 0.15570452 0.76233187 0.59395056 0.10490617 0.43277857 0.17339819 0.10119914 0.68318331 0.17490585 0.65468643 0.43842063 0.74407884 0.65268302 0.46382644 0.68378736 0.63345319 0.80291779 0.67474017 0.72110482 0.36191149 0.67804460 0.38884775 0.55599133 0.68018231 0.87577987 0.12906008 0.66854733 0.55398550 0.41839932 0.78248478 0.67515707 0.59345038 0.74699612 0.50748119 position of ions in cartesian coordinates (Angst): 6.50078344 7.77836059 0.68208468 6.50359848 9.75375429 4.81774837 0.75307307 7.77508920 2.09149820 0.75441227 9.70346102 3.44515520 6.55598060 13.70922984 4.73356876 0.79535959 13.61144462 3.33091585 6.50443683 11.60717804 0.70906122 6.47477527 5.80746000 4.79223355 0.76146523 11.60773648 2.08959962 0.72655989 5.78846459 3.40197034 2.56184767 16.68609089 5.69918390 6.50378922 7.79195443 6.11773872 6.50657000 9.71551123 10.17591794 0.75582435 7.80270869 7.51950123 0.76185337 9.78057195 8.80677720 6.50586232 13.60699760 10.28639156 0.76164486 13.72162727 8.91838017 6.51374933 11.75181394 6.08826625 6.47518126 5.78726160 10.21658736 0.75889748 11.78131111 7.51222239 0.72814631 5.80930046 8.83048588 2.66931199 7.77740579 0.68257182 2.67449386 9.74956078 4.81276398 4.58536179 7.77832310 2.09096739 4.59191627 9.70358512 3.44576122 2.71728147 13.70159323 4.72013467 4.64173975 13.63682629 3.34408746 2.68629419 11.60689843 0.72076113 2.64321492 5.80139463 4.79068794 4.60188964 11.62024939 2.10927455 4.55915544 5.79165392 3.40141298 2.66971377 7.78670126 6.11614726 2.67838602 9.71804689 10.18168607 4.58641409 7.79700472 7.51565086 4.59208938 9.77189570 8.80305753 2.66726755 13.59393536 10.30526530 4.57098827 13.69062116 8.90988940 2.67887999 11.74729245 6.09655133 2.64331784 5.78653828 10.21763511 4.59884570 11.76028074 7.50625398 4.55896433 5.80592929 8.83021570 4.60634474 16.73226992 8.01667127 2.74436769 15.05539234 5.61508904 0.85616460 14.93012262 2.29210888 2.55862027 4.50428721 5.86507992 0.64066543 4.48094912 2.33996568 2.77737511 14.90862397 0.50458922 0.99192055 15.17879957 8.16789580 2.55723111 4.48201206 0.44569684 0.64297800 4.52353563 7.74290344 6.53544755 15.04930316 5.69892598 4.70592894 14.93610087 2.28820704 6.38912373 4.51172324 5.86823985 4.47459291 4.48436993 2.33913620 6.60453094 14.92588226 0.48292023 4.55302918 15.08225964 8.05905893 6.38999464 4.48313097 0.44508204 4.47353210 4.51786383 7.74513743 0.09265240 15.03266081 1.63900087 7.15005239 4.42552982 6.51954801 1.39991664 4.38959220 1.68916828 2.01051406 15.03438172 1.14881664 0.26169180 15.77739139 7.92859642 7.14859977 4.39217775 1.09693348 1.40529008 4.43206043 7.09400992 7.22682715 15.74117569 5.65189552 3.93420542 15.04043063 1.64271100 3.31872723 4.41731552 6.51693753 5.23314486 4.39293601 1.68741037 5.84182535 15.04251067 1.13689544 3.31642546 4.39151724 1.09672139 5.23530202 4.42970054 7.09500706 3.35966113 18.84468952 7.07329559 3.55434839 17.31773544 6.86489692 6.15283932 17.08860449 7.81480042 2.77336394 17.17229315 4.21404417 4.26061716 17.22643322 9.49105415 0.98900030 16.93176339 6.00368490 3.20623583 19.81736604 7.31685271 4.54766961 18.91857313 5.49970560 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2341 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2090577E+04 (-0.1161270E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -36893.88863549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70244195 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00173963 eigenvalues EBANDS = -541.88843485 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.57747883 eV energy without entropy = 2090.57921846 energy(sigma->0) = 2090.57805871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2232296E+04 (-0.2141375E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -36893.88863549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70244195 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01317432 eigenvalues EBANDS = -2774.17330890 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.71882992 eV energy without entropy = -141.70565560 energy(sigma->0) = -141.71443848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3246967E+03 (-0.3213212E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -36893.88863549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70244195 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02753544 eigenvalues EBANDS = -3098.85568817 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.41557030 eV energy without entropy = -466.38803486 energy(sigma->0) = -466.40639182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1216841E+02 (-0.1211765E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -36893.88863549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70244195 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02964221 eigenvalues EBANDS = -3111.02198781 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.58397672 eV energy without entropy = -478.55433450 energy(sigma->0) = -478.57409598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4408491E+00 (-0.4406218E+00) number of electron 326.0000056 magnetization augmentation part 12.2582895 magnetization Broyden mixing: rms(total) = 0.43176E+01 rms(broyden)= 0.43144E+01 rms(prec ) = 0.45124E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -36893.88863549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70244195 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02966163 eigenvalues EBANDS = -3111.46281747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.02482580 eV energy without entropy = -478.99516417 energy(sigma->0) = -479.01493859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3173893E+02 (-0.1458557E+02) number of electron 326.0000055 magnetization augmentation part 8.4904078 magnetization Broyden mixing: rms(total) = 0.37796E+01 rms(broyden)= 0.37770E+01 rms(prec ) = 0.40525E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5997 0.5997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37290.78120488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39499458 PAW double counting = 19981.80881137 -19313.05590135 entropy T*S EENTRO = -0.02222069 eigenvalues EBANDS = -2703.07874730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.28590011 eV energy without entropy = -447.26367942 energy(sigma->0) = -447.27849321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7106691E+01 (-0.2946231E+02) number of electron 326.0000062 magnetization augmentation part 9.4323851 magnetization Broyden mixing: rms(total) = 0.20806E+01 rms(broyden)= 0.20774E+01 rms(prec ) = 0.21943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7838 1.1605 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37323.72898126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39880789 PAW double counting = 24162.71968303 -23492.71116040 entropy T*S EENTRO = -0.03189953 eigenvalues EBANDS = -2678.48740874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.39259084 eV energy without entropy = -454.36069131 energy(sigma->0) = -454.38195767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.6062072E+01 (-0.8342749E+00) number of electron 326.0000064 magnetization augmentation part 9.5041382 magnetization Broyden mixing: rms(total) = 0.12671E+01 rms(broyden)= 0.12668E+01 rms(prec ) = 0.13730E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 0.4630 0.9591 2.0593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37365.57615071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.68604807 PAW double counting = 29389.00092722 -28719.59263585 entropy T*S EENTRO = -0.00246970 eigenvalues EBANDS = -2634.29460589 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.33051868 eV energy without entropy = -448.32804899 energy(sigma->0) = -448.32969545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2490408E+01 (-0.1775637E+01) number of electron 326.0000070 magnetization augmentation part 8.9472884 magnetization Broyden mixing: rms(total) = 0.98112E+00 rms(broyden)= 0.97549E+00 rms(prec ) = 0.10459E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 2.0452 0.9917 0.4369 0.2938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37393.41743005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77114247 PAW double counting = 35259.45717884 -34591.11273515 entropy T*S EENTRO = 0.01768557 eigenvalues EBANDS = -2609.00432025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84011041 eV energy without entropy = -445.85779598 energy(sigma->0) = -445.84600560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.7779363E+00 (-0.3807918E+00) number of electron 326.0000070 magnetization augmentation part 8.8984749 magnetization Broyden mixing: rms(total) = 0.10491E+01 rms(broyden)= 0.10485E+01 rms(prec ) = 0.11127E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8429 1.9901 0.9842 0.4530 0.3935 0.3935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37394.13329456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80805376 PAW double counting = 35372.79086684 -34704.25346773 entropy T*S EENTRO = 0.04775081 eigenvalues EBANDS = -2607.77045139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06217409 eV energy without entropy = -445.10992491 energy(sigma->0) = -445.07809103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.6880555E+00 (-0.8754774E-01) number of electron 326.0000067 magnetization augmentation part 9.0944320 magnetization Broyden mixing: rms(total) = 0.56188E+00 rms(broyden)= 0.56052E+00 rms(prec ) = 0.60297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 1.8162 0.8469 0.8469 0.9051 0.5020 0.3657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37392.65078402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.47400066 PAW double counting = 34968.80782293 -34300.03274522 entropy T*S EENTRO = 0.00623781 eigenvalues EBANDS = -2608.42701889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37411856 eV energy without entropy = -444.38035638 energy(sigma->0) = -444.37619784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.2936592E+00 (-0.9591639E+00) number of electron 326.0000057 magnetization augmentation part 9.3207186 magnetization Broyden mixing: rms(total) = 0.68080E+00 rms(broyden)= 0.67424E+00 rms(prec ) = 0.74512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8409 1.9654 0.6946 0.6946 0.8871 0.8871 0.4669 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37391.02122035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29524025 PAW double counting = 34376.12537124 -33706.96593776 entropy T*S EENTRO = -0.05368293 eigenvalues EBANDS = -2610.49591635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66777775 eV energy without entropy = -444.61409482 energy(sigma->0) = -444.64988344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5661526E+00 (-0.1380821E+00) number of electron 326.0000065 magnetization augmentation part 9.1156092 magnetization Broyden mixing: rms(total) = 0.33609E+00 rms(broyden)= 0.33191E+00 rms(prec ) = 0.35094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8513 1.9924 1.0043 1.0043 0.9390 0.5498 0.5498 0.4478 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37392.80825964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80033211 PAW double counting = 34920.18861176 -34250.98187804 entropy T*S EENTRO = -0.05195015 eigenvalues EBANDS = -2608.69684938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10162516 eV energy without entropy = -444.04967502 energy(sigma->0) = -444.08430845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4527575E-01 (-0.1096113E+00) number of electron 326.0000063 magnetization augmentation part 9.3349337 magnetization Broyden mixing: rms(total) = 0.33523E+00 rms(broyden)= 0.33351E+00 rms(prec ) = 0.39319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 2.1553 1.0861 1.0861 0.8405 0.8405 0.4989 0.4989 0.4428 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37394.01025127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97422593 PAW double counting = 34908.29137707 -34238.99529311 entropy T*S EENTRO = -0.05379443 eigenvalues EBANDS = -2607.80153327 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14690091 eV energy without entropy = -444.09310648 energy(sigma->0) = -444.12896944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.5800303E-01 (-0.2643039E+00) number of electron 326.0000057 magnetization augmentation part 8.9740326 magnetization Broyden mixing: rms(total) = 0.52314E+00 rms(broyden)= 0.52085E+00 rms(prec ) = 0.56908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 1.7196 1.7196 0.9459 0.9459 0.8397 0.5881 0.5881 0.4424 0.3175 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37391.55857799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31575593 PAW double counting = 35068.46471585 -34399.18345606 entropy T*S EENTRO = -0.10867261 eigenvalues EBANDS = -2610.58303723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20490394 eV energy without entropy = -444.09623133 energy(sigma->0) = -444.16867974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1272081E+00 (-0.4956568E-01) number of electron 326.0000066 magnetization augmentation part 9.1623207 magnetization Broyden mixing: rms(total) = 0.19078E+00 rms(broyden)= 0.18437E+00 rms(prec ) = 0.20136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 2.1893 2.0718 1.0338 0.7946 0.7946 0.7381 0.4986 0.4986 0.4673 0.2769 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37390.70647846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15969405 PAW double counting = 34945.08026586 -34275.69973251 entropy T*S EENTRO = -0.04050403 eigenvalues EBANDS = -2611.31930893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07769584 eV energy without entropy = -444.03719181 energy(sigma->0) = -444.06419450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2504844E-01 (-0.3740894E-01) number of electron 326.0000061 magnetization augmentation part 9.2438533 magnetization Broyden mixing: rms(total) = 0.24452E+00 rms(broyden)= 0.24232E+00 rms(prec ) = 0.26357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8622 2.4276 1.4310 1.4310 0.8728 0.8728 0.6714 0.6714 0.5186 0.5186 0.4290 0.2752 0.2270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37389.99293945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24918775 PAW double counting = 34884.83001024 -34215.34538085 entropy T*S EENTRO = -0.08476687 eigenvalues EBANDS = -2612.20722326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10274428 eV energy without entropy = -444.01797741 energy(sigma->0) = -444.07448866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2305793E-01 (-0.2506071E-01) number of electron 326.0000062 magnetization augmentation part 9.1440067 magnetization Broyden mixing: rms(total) = 0.12121E+00 rms(broyden)= 0.12000E+00 rms(prec ) = 0.13298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 2.5244 1.9244 1.9244 0.8065 0.8065 0.8506 0.8506 0.5356 0.5356 0.4640 0.3789 0.2501 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37390.19151769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37139784 PAW double counting = 34979.09028961 -34309.63591616 entropy T*S EENTRO = -0.07310130 eigenvalues EBANDS = -2612.08920681 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07968635 eV energy without entropy = -444.00658504 energy(sigma->0) = -444.05531925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1154043E-01 (-0.2375728E-02) number of electron 326.0000064 magnetization augmentation part 9.1640306 magnetization Broyden mixing: rms(total) = 0.79459E-01 rms(broyden)= 0.78182E-01 rms(prec ) = 0.86157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9204 2.5149 1.8839 1.6210 1.1908 0.8334 0.8334 0.7237 0.7237 0.5718 0.5718 0.5031 0.4112 0.2511 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37390.64117382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42445912 PAW double counting = 35022.48773754 -34353.05133222 entropy T*S EENTRO = -0.06018060 eigenvalues EBANDS = -2611.69910496 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09122677 eV energy without entropy = -444.03104618 energy(sigma->0) = -444.07116658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2873770E-02 (-0.8505242E-03) number of electron 326.0000064 magnetization augmentation part 9.1880135 magnetization Broyden mixing: rms(total) = 0.15069E-01 rms(broyden)= 0.14565E-01 rms(prec ) = 0.17346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9770 2.6283 2.0851 2.0851 1.0443 1.0443 0.8538 0.8538 0.7755 0.7755 0.5614 0.5614 0.4790 0.4055 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37389.90870972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39421042 PAW double counting = 34972.15146481 -34302.69468633 entropy T*S EENTRO = -0.06756903 eigenvalues EBANDS = -2612.41717886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09410054 eV energy without entropy = -444.02653151 energy(sigma->0) = -444.07157753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.5309848E-02 (-0.5067900E-03) number of electron 326.0000064 magnetization augmentation part 9.1769669 magnetization Broyden mixing: rms(total) = 0.45595E-01 rms(broyden)= 0.45550E-01 rms(prec ) = 0.50908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 3.1375 2.2737 2.2737 0.8296 0.8296 1.0350 1.0350 0.8669 0.8669 0.5596 0.5596 0.6107 0.4944 0.4097 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37389.47938200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40850144 PAW double counting = 34981.32125034 -34311.87264214 entropy T*S EENTRO = -0.06493550 eigenvalues EBANDS = -2612.86057069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09941039 eV energy without entropy = -444.03447489 energy(sigma->0) = -444.07776523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1278170E-02 (-0.3341622E-03) number of electron 326.0000064 magnetization augmentation part 9.1912465 magnetization Broyden mixing: rms(total) = 0.13647E-01 rms(broyden)= 0.13464E-01 rms(prec ) = 0.14748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0292 3.0902 2.2564 2.2564 1.1196 1.1196 1.0728 0.8347 0.8347 0.8482 0.8482 0.6903 0.5626 0.5626 0.4889 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37389.43986435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42722773 PAW double counting = 34981.34434270 -34311.89831680 entropy T*S EENTRO = -0.06739772 eigenvalues EBANDS = -2612.91504829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10068856 eV energy without entropy = -444.03329084 energy(sigma->0) = -444.07822266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1890743E-02 (-0.1835864E-03) number of electron 326.0000064 magnetization augmentation part 9.2009073 magnetization Broyden mixing: rms(total) = 0.19757E-01 rms(broyden)= 0.19603E-01 rms(prec ) = 0.22758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 3.5038 2.5041 1.7595 1.7595 1.0396 1.0396 0.8329 0.8329 0.9411 0.8164 0.8164 0.6971 0.5626 0.5626 0.4889 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37389.20586750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41767754 PAW double counting = 34974.30700440 -34304.85585439 entropy T*S EENTRO = -0.06946868 eigenvalues EBANDS = -2613.14443884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10257931 eV energy without entropy = -444.03311063 energy(sigma->0) = -444.07942308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1974895E-02 (-0.4349238E-04) number of electron 326.0000063 magnetization augmentation part 9.1991220 magnetization Broyden mixing: rms(total) = 0.20190E-01 rms(broyden)= 0.20124E-01 rms(prec ) = 0.22502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1452 4.5294 2.6916 2.0424 2.0424 0.8342 0.8342 1.0410 1.0410 0.9071 0.9071 0.8463 0.8463 0.5624 0.5624 0.6723 0.4890 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.68223466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41235546 PAW double counting = 34972.45578548 -34303.00370393 entropy T*S EENTRO = -0.07094275 eigenvalues EBANDS = -2613.66418196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10455420 eV energy without entropy = -444.03361145 energy(sigma->0) = -444.08090662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.5782516E-03 (-0.5142534E-04) number of electron 326.0000064 magnetization augmentation part 9.1939679 magnetization Broyden mixing: rms(total) = 0.54355E-02 rms(broyden)= 0.53134E-02 rms(prec ) = 0.58869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 5.3296 2.7252 2.0717 2.0717 1.1741 1.1741 0.8343 0.8343 1.0816 0.8770 0.8770 0.8085 0.8085 0.5624 0.5624 0.6703 0.4891 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.39057230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41087606 PAW double counting = 34975.50452110 -34306.05442354 entropy T*S EENTRO = -0.06948474 eigenvalues EBANDS = -2613.95441720 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10513245 eV energy without entropy = -444.03564771 energy(sigma->0) = -444.08197087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4987195E-03 (-0.2961091E-04) number of electron 326.0000064 magnetization augmentation part 9.1896058 magnetization Broyden mixing: rms(total) = 0.61409E-02 rms(broyden)= 0.60664E-02 rms(prec ) = 0.69103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 5.4667 2.7041 2.0517 1.9070 1.2097 1.2097 1.2068 0.8352 0.8352 0.8900 0.8900 0.8091 0.8091 0.5623 0.5623 0.6618 0.6618 0.4890 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.27447429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41171824 PAW double counting = 34979.33476668 -34309.88682050 entropy T*S EENTRO = -0.06891488 eigenvalues EBANDS = -2614.07027460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10563117 eV energy without entropy = -444.03671629 energy(sigma->0) = -444.08265955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6267299E-04 (-0.4011764E-05) number of electron 326.0000064 magnetization augmentation part 9.1911699 magnetization Broyden mixing: rms(total) = 0.29252E-02 rms(broyden)= 0.29211E-02 rms(prec ) = 0.32423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 6.2168 3.0078 2.4095 1.7454 1.7454 1.1870 1.1870 1.0682 1.0682 0.8359 0.8359 0.8591 0.8591 0.7961 0.7961 0.5624 0.5624 0.6718 0.4891 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.27564925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41132397 PAW double counting = 34978.80637754 -34309.35787299 entropy T*S EENTRO = -0.06923470 eigenvalues EBANDS = -2614.06900659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10569384 eV energy without entropy = -444.03645914 energy(sigma->0) = -444.08261561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1496 total energy-change (2. order) :-0.2291347E-03 (-0.4184059E-05) number of electron 326.0000064 magnetization augmentation part 9.1920539 magnetization Broyden mixing: rms(total) = 0.17074E-02 rms(broyden)= 0.17018E-02 rms(prec ) = 0.18334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 6.7959 3.0856 2.5064 1.8847 1.8847 1.2182 1.2182 0.8363 0.8363 0.9869 0.9869 0.9051 0.9051 0.8209 0.8209 0.5624 0.5624 0.7075 0.7075 0.4891 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.19972425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40965220 PAW double counting = 34978.18428025 -34308.73498730 entropy T*S EENTRO = -0.06927948 eigenvalues EBANDS = -2614.14423255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10592298 eV energy without entropy = -444.03664350 energy(sigma->0) = -444.08282982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4844350E-04 (-0.1428721E-05) number of electron 326.0000064 magnetization augmentation part 9.1928586 magnetization Broyden mixing: rms(total) = 0.25760E-02 rms(broyden)= 0.25671E-02 rms(prec ) = 0.28046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 7.1835 3.1976 2.5885 1.9682 1.9682 1.0796 1.0796 1.1804 1.1804 0.8363 0.8363 0.9019 0.9019 0.8129 0.8129 0.8781 0.8358 0.5624 0.5624 0.6848 0.4891 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.19495005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40988908 PAW double counting = 34977.37195237 -34307.92286309 entropy T*S EENTRO = -0.06947868 eigenvalues EBANDS = -2614.14888923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10597142 eV energy without entropy = -444.03649275 energy(sigma->0) = -444.08281186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2181736E-04 (-0.6473093E-06) number of electron 326.0000064 magnetization augmentation part 9.1927342 magnetization Broyden mixing: rms(total) = 0.10558E-02 rms(broyden)= 0.10328E-02 rms(prec ) = 0.11744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 7.2324 3.2868 2.5661 1.9813 1.9813 1.1294 1.1294 1.1803 1.1803 0.8360 0.8360 0.9612 0.8665 0.8665 0.8166 0.8166 0.8028 0.8028 0.5624 0.5624 0.6814 0.4891 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.18537349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41008701 PAW double counting = 34977.63216688 -34308.18356789 entropy T*S EENTRO = -0.06919093 eigenvalues EBANDS = -2614.15848299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10599324 eV energy without entropy = -444.03680231 energy(sigma->0) = -444.08292960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1582536E-04 (-0.6512302E-06) number of electron 326.0000064 magnetization augmentation part 9.1923360 magnetization Broyden mixing: rms(total) = 0.77612E-03 rms(broyden)= 0.76059E-03 rms(prec ) = 0.80364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 7.2629 3.2919 2.5976 2.0460 2.0460 1.1313 1.1313 1.0692 1.0692 1.1146 1.1146 0.8360 0.8360 1.0325 0.8745 0.8745 0.5624 0.5624 0.7763 0.7763 0.7263 0.6811 0.4891 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.17659881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41010136 PAW double counting = 34977.92244488 -34308.47401604 entropy T*S EENTRO = -0.06905535 eigenvalues EBANDS = -2614.16725328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10600907 eV energy without entropy = -444.03695372 energy(sigma->0) = -444.08299062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1236948E-04 (-0.1221741E-06) number of electron 326.0000064 magnetization augmentation part 9.1922936 magnetization Broyden mixing: rms(total) = 0.36076E-03 rms(broyden)= 0.35984E-03 rms(prec ) = 0.38809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 7.4775 3.7633 2.5609 2.5609 1.7552 1.7552 1.3313 1.3313 1.1295 1.1295 0.8359 0.8359 0.9824 0.9824 0.5624 0.5624 0.8503 0.8503 0.8295 0.8295 0.7857 0.7857 0.6787 0.4891 0.4088 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.17370986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41027054 PAW double counting = 34977.98534728 -34308.53690575 entropy T*S EENTRO = -0.06911478 eigenvalues EBANDS = -2614.17027703 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10602144 eV energy without entropy = -444.03690665 energy(sigma->0) = -444.08298318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1574739E-04 (-0.1501175E-06) number of electron 326.0000064 magnetization augmentation part 9.1924045 magnetization Broyden mixing: rms(total) = 0.23655E-03 rms(broyden)= 0.23367E-03 rms(prec ) = 0.25751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 7.5415 3.9649 2.6367 2.6367 1.8540 1.8540 1.0961 1.0961 1.2354 1.2354 1.0420 1.0420 0.8360 0.8360 0.9118 0.9118 0.8298 0.8298 0.8206 0.8206 0.5624 0.5624 0.2510 0.2510 0.4088 0.4891 0.6888 0.6888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.15664607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40996501 PAW double counting = 34977.85820417 -34308.40947533 entropy T*S EENTRO = -0.06915704 eigenvalues EBANDS = -2614.18729608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10603718 eV energy without entropy = -444.03688014 energy(sigma->0) = -444.08298484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3205994E-05 (-0.3063076E-07) number of electron 326.0000064 magnetization augmentation part 9.1924045 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.56649396 -Hartree energ DENC = -37388.15087232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41000631 PAW double counting = 34977.91531544 -34308.46660283 entropy T*S EENTRO = -0.06916098 eigenvalues EBANDS = -2614.19309417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10604039 eV energy without entropy = -444.03687941 energy(sigma->0) = -444.08298673 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.9302 2 -89.9637 3 -89.9301 4 -89.9317 5 -90.0848 6 -90.1007 7 -89.8150 8 -90.2718 9 -89.8084 10 -90.2640 11 -90.2929 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-.114E-12 0.568E-13 0.709E+02 -.514E+02 -.208E+02 -.397E-02 -.179E-01 0.528E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50078 7.77836 0.68208 0.000279 -0.005790 0.002301 6.50360 9.75375 4.81775 0.013377 -0.004661 0.012957 0.75307 7.77509 2.09150 0.000592 0.004103 0.003442 0.75441 9.70346 3.44516 0.006663 0.001277 -0.006129 6.55598 13.70923 4.73357 0.023794 0.045266 0.029870 0.79536 13.61144 3.33092 0.021307 0.006965 0.008095 6.50444 11.60718 0.70906 0.028798 0.060708 -0.054258 6.47478 5.80746 4.79223 0.001583 -0.002764 -0.002116 0.76147 11.60774 2.08960 0.013821 0.012991 0.027202 0.72656 5.78846 3.40197 0.001967 0.000357 0.000542 2.56185 16.68609 5.69918 0.144237 -0.075033 -0.103574 6.50379 7.79195 6.11774 -0.000901 0.004696 -0.002558 6.50657 9.71551 10.17592 -0.000542 -0.012778 0.006398 0.75582 7.80271 7.51950 0.004136 0.013208 -0.003025 0.76185 9.78057 8.80678 0.003576 0.047554 -0.029235 6.50586 13.60700 10.28639 -0.000331 0.027969 -0.027092 0.76164 13.72163 8.91838 0.080391 0.086982 -0.032691 6.51375 11.75181 6.08827 0.005649 -0.002667 0.054630 6.47518 5.78726 10.21659 -0.002827 -0.001527 0.000806 0.75890 11.78131 7.51222 0.009961 -0.022865 -0.013514 0.72815 5.80930 8.83049 0.000395 -0.004095 0.006706 2.66931 7.77741 0.68257 -0.000032 0.000546 0.003227 2.67449 9.74956 4.81276 -0.014267 0.042911 0.030358 4.58536 7.77832 2.09097 -0.002385 -0.014691 -0.002854 4.59192 9.70359 3.44576 -0.011559 0.007507 -0.009761 2.71728 13.70159 4.72013 -0.030817 -0.353645 -0.207030 4.64174 13.63683 3.34409 -0.022308 -0.015978 0.004033 2.68629 11.60690 0.72076 -0.015805 -0.004575 -0.016696 2.64321 5.80139 4.79069 0.001120 0.002901 -0.005462 4.60189 11.62025 2.10927 -0.004615 0.016320 -0.006575 4.55916 5.79165 3.40141 0.001907 -0.004728 0.004670 2.66971 7.78670 6.11615 0.004171 0.026548 -0.008713 2.67839 9.71805 10.18169 -0.001732 -0.011003 -0.002058 4.58641 7.79700 7.51565 -0.000567 0.009239 0.004913 4.59209 9.77190 8.80306 -0.007512 0.001985 -0.003017 2.66727 13.59394 10.30527 0.076264 -0.002570 0.031053 4.57099 13.69062 8.90989 0.005835 -0.098336 0.089992 2.67888 11.74729 6.09655 -0.011008 0.055373 0.007420 2.64332 5.78654 10.21764 0.003453 -0.002937 -0.003337 4.59885 11.76028 7.50625 -0.024566 0.018522 -0.019036 4.55896 5.80593 8.83022 0.002014 -0.001564 0.001224 4.60634 16.73227 8.01667 0.090587 -0.200685 -0.021699 2.74437 15.05539 5.61509 -0.190183 -0.204200 0.232869 0.85616 14.93012 2.29211 -0.009250 0.001646 0.008666 2.55862 4.50429 5.86508 0.002558 0.004152 0.001276 0.64067 4.48095 2.33997 0.002417 -0.001685 0.000977 2.77738 14.90862 0.50459 -0.013979 -0.011026 0.006101 0.99192 15.17880 8.16790 -0.000051 -0.305854 0.100301 2.55723 4.48201 0.44570 0.002620 -0.001468 0.000173 0.64298 4.52354 7.74290 0.002885 -0.004068 -0.000441 6.53545 15.04930 5.69893 -0.046798 -0.185551 0.001070 4.70593 14.93610 2.28821 0.017374 0.012689 -0.024776 6.38912 4.51172 5.86824 0.001545 -0.000020 0.000182 4.47459 4.48437 2.33914 0.002046 -0.001203 0.001006 6.60453 14.92588 0.48292 -0.008026 0.025890 0.022197 4.55303 15.08226 8.05906 0.028810 -0.042405 -0.024379 6.38999 4.48313 0.44508 0.001641 -0.002367 -0.000922 4.47353 4.51786 7.74514 0.003074 -0.001234 0.000469 0.09265 15.03266 1.63900 -0.014059 -0.002847 -0.001133 7.15005 4.42553 6.51955 0.000640 -0.004415 -0.001059 1.39992 4.38959 1.68917 -0.000635 -0.004408 0.000328 2.01051 15.03438 1.14882 0.003302 0.024870 0.014105 0.26169 15.77739 7.92860 -0.180417 0.122035 0.022182 7.14860 4.39218 1.09693 0.000168 -0.004186 -0.001135 1.40529 4.43206 7.09401 0.000944 -0.007120 -0.001347 7.22683 15.74118 5.65190 0.016004 0.152245 -0.061978 3.93421 15.04043 1.64271 -0.008133 0.009575 0.018481 3.31873 4.41732 6.51694 0.001919 -0.002873 -0.000311 5.23314 4.39294 1.68741 -0.000083 -0.003052 0.001488 5.84183 15.04251 1.13690 -0.010002 0.016845 0.002926 3.31643 4.39152 1.09672 0.000365 -0.004143 0.000267 5.23530 4.42970 7.09501 0.001231 -0.006324 -0.000513 3.35966 18.84469 7.07330 -0.170506 1.184134 0.228230 3.55435 17.31774 6.86490 0.230157 0.519657 -0.041383 6.15284 17.08860 7.81480 0.179760 0.050040 -0.054496 2.77336 17.17229 4.21404 -0.073115 0.252281 -0.481310 4.26062 17.22643 9.49105 -0.046533 0.071407 0.106740 0.98900 16.93176 6.00368 -0.008141 0.001775 -0.104176 3.20624 19.81737 7.31685 -0.176052 -0.563261 0.193563 4.54767 18.91857 5.49971 0.062398 -0.736567 0.086351 ----------------------------------------------------------------------------------- total drift: 0.030436 -0.005742 -0.006889 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1060403887 eV energy without entropy= -444.0368794079 energy(sigma->0) = -444.08298673 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.725 0.925 0.057 1.706 2 0.723 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.921 0.165 1.791 6 0.711 0.921 0.152 1.784 7 0.726 0.937 0.059 1.722 8 0.706 0.915 0.149 1.770 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.629 0.966 0.497 2.093 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.924 0.057 1.706 15 0.724 0.920 0.060 1.704 16 0.712 0.919 0.152 1.784 17 0.706 0.918 0.164 1.787 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.915 0.149 1.771 22 0.725 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.725 0.925 0.057 1.707 25 0.723 0.933 0.063 1.719 26 0.704 0.921 0.179 1.805 27 0.712 0.919 0.153 1.784 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.937 0.059 1.722 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.712 0.925 0.153 1.790 37 0.704 0.919 0.175 1.797 38 0.726 0.915 0.055 1.695 39 0.706 0.917 0.149 1.772 40 0.726 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.627 0.960 0.493 2.080 43 1.238 2.980 0.005 4.223 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.246 2.941 0.010 4.197 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 0.010 4.198 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.237 2.971 0.005 4.213 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.123 0.006 0.000 0.130 74 0.993 2.135 0.006 3.134 75 1.472 3.755 0.005 5.233 76 1.475 3.756 0.006 5.237 77 1.474 3.751 0.006 5.231 78 1.472 3.755 0.005 5.232 79 1.475 3.719 0.006 5.199 80 1.495 3.571 0.000 5.066 -------------------------------------------------- tot 61.83 110.42 5.06 177.30 total amount of memory used by VASP MPI-rank0 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 806.145 User time (sec): 804.301 System time (sec): 1.844 Elapsed time (sec): 806.221 Maximum memory used (kb): 1600116. Average memory used (kb): N/A Minor page faults: 192277 Major page faults: 0 Voluntary context switches: 8512