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 2024.09.28 22:40:54 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.639 0.482- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.546 0.582 0.483- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.363 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.453 0.474 0.366- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.378 0.421 0.489- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.603 0.576 0.434- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.568 0.322 0.360- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.563 0.368 0.555- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.285 0.523 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.155- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.65 22 0.622 0.501 0.458- 14 1.64 12 1.65 23 0.636 0.715 0.327- 61 0.97 13 1.68 24 0.687 0.767 0.453- 62 0.97 13 1.67 25 0.398 0.476 0.407- 10 1.74 9 1.75 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.73 27 0.475 0.554 0.372- 51 1.02 50 1.02 10 1.73 28 0.588 0.371 0.449- 14 1.74 15 1.75 16 1.76 29 0.598 0.386 0.642- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.73 31 0.206 0.498 0.389- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.160- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.237- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.294- 3 1.10 39 0.162 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.50 45 0.455 0.457 0.269- 10 1.49 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.569 0.326- 27 1.02 51 0.480 0.576 0.432- 27 1.02 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.470- 4 1.10 54 0.613 0.626 0.303- 21 0.98 55 0.546 0.572 0.555- 5 1.10 56 0.524 0.545 0.451- 5 1.10 57 0.531 0.632 0.472- 5 1.10 58 0.592 0.827 0.452- 6 1.10 59 0.594 0.782 0.555- 6 1.10 60 0.560 0.752 0.467- 6 1.10 61 0.644 0.753 0.289- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.645 0.418 0.334- 14 1.50 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.364 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.279- 30 1.02 72 0.613 0.221 0.364- 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) 0.217988200 0.526325670 0.330734240 0.269954220 0.396162470 0.281873220 0.139755910 0.455122990 0.231983270 0.642208880 0.639478090 0.481969830 0.545637750 0.581781550 0.483101690 0.592265770 0.776566360 0.481818790 0.271930070 0.489360540 0.288884780 0.171282670 0.534850770 0.249764140 0.363373330 0.538536660 0.364949920 0.452557280 0.474104300 0.365741450 0.377731520 0.421446620 0.489389120 0.602717170 0.575638910 0.434046710 0.639840860 0.726114950 0.437104460 0.633026650 0.423018350 0.430414570 0.568138000 0.321622560 0.360021810 0.563033460 0.367532370 0.555042050 0.284553260 0.522573460 0.191143480 0.311873960 0.509628440 0.359901960 0.195786050 0.560644280 0.155459890 0.135937280 0.596017820 0.276593560 0.600447370 0.583915920 0.324388300 0.622400680 0.500881620 0.458307840 0.635519560 0.715382020 0.326651740 0.687486220 0.767471630 0.452780030 0.398121530 0.475631150 0.406583710 0.348620710 0.459276630 0.574789880 0.474508310 0.553830020 0.371901380 0.587692940 0.370828220 0.448541020 0.598235330 0.386284410 0.641990330 0.603184480 0.258934890 0.322763250 0.206370180 0.497732830 0.389241060 0.225802630 0.577164190 0.354936250 0.258971280 0.542560280 0.160402720 0.264798720 0.373228420 0.347761350 0.301680250 0.377189960 0.255076130 0.243178400 0.379066190 0.237161070 0.113233700 0.461283990 0.181934710 0.124223070 0.437357790 0.294154080 0.162163720 0.415324180 0.208356940 0.177308670 0.583755140 0.112219770 0.107560510 0.583640900 0.302701230 0.379771500 0.558526510 0.275016110 0.362241880 0.597423440 0.426040300 0.476578460 0.421679290 0.418368480 0.454668530 0.456779960 0.268935140 0.346248200 0.372274490 0.449125750 0.417201070 0.387209550 0.528701290 0.316997450 0.475737700 0.563857300 0.364643860 0.489641950 0.618822670 0.497398020 0.568756710 0.325876030 0.480335150 0.575970180 0.431873200 0.638068330 0.641018660 0.555046850 0.676268990 0.620654300 0.469511360 0.612749450 0.626280300 0.302586910 0.545799420 0.571810310 0.555214880 0.523566600 0.544832030 0.451315610 0.531196400 0.631758520 0.472249250 0.591519600 0.827004870 0.452446760 0.594330290 0.782090770 0.554749580 0.560203710 0.752398680 0.466618170 0.643571750 0.752757870 0.288698830 0.687815930 0.802522150 0.497396400 0.644574190 0.417955260 0.333685700 0.672205360 0.402635630 0.485201420 0.526365770 0.289594280 0.392915440 0.559979040 0.364479620 0.280447280 0.525850420 0.416923330 0.561220540 0.545816040 0.298131830 0.566745410 0.604817690 0.434875380 0.656951310 0.625246150 0.357173910 0.655077980 0.627805860 0.269982560 0.278516730 0.612742240 0.221155380 0.364013720 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) 0.21798820 0.52632567 0.33073424 0.26995422 0.39616247 0.28187322 0.13975591 0.45512299 0.23198327 0.64220888 0.63947809 0.48196983 0.54563775 0.58178155 0.48310169 0.59226577 0.77656636 0.48181879 0.27193007 0.48936054 0.28888478 0.17128267 0.53485077 0.24976414 0.36337333 0.53853666 0.36494992 0.45255728 0.47410430 0.36574145 0.37773152 0.42144662 0.48938912 0.60271717 0.57563891 0.43404671 0.63984086 0.72611495 0.43710446 0.63302665 0.42301835 0.43041457 0.56813800 0.32162256 0.36002181 0.56303346 0.36753237 0.55504205 0.28455326 0.52257346 0.19114348 0.31187396 0.50962844 0.35990196 0.19578605 0.56064428 0.15545989 0.13593728 0.59601782 0.27659356 0.60044737 0.58391592 0.32438830 0.62240068 0.50088162 0.45830784 0.63551956 0.71538202 0.32665174 0.68748622 0.76747163 0.45278003 0.39812153 0.47563115 0.40658371 0.34862071 0.45927663 0.57478988 0.47450831 0.55383002 0.37190138 0.58769294 0.37082822 0.44854102 0.59823533 0.38628441 0.64199033 0.60318448 0.25893489 0.32276325 0.20637018 0.49773283 0.38924106 0.22580263 0.57716419 0.35493625 0.25897128 0.54256028 0.16040272 0.26479872 0.37322842 0.34776135 0.30168025 0.37718996 0.25507613 0.24317840 0.37906619 0.23716107 0.11323370 0.46128399 0.18193471 0.12422307 0.43735779 0.29415408 0.16216372 0.41532418 0.20835694 0.17730867 0.58375514 0.11221977 0.10756051 0.58364090 0.30270123 0.37977150 0.55852651 0.27501611 0.36224188 0.59742344 0.42604030 0.47657846 0.42167929 0.41836848 0.45466853 0.45677996 0.26893514 0.34624820 0.37227449 0.44912575 0.41720107 0.38720955 0.52870129 0.31699745 0.47573770 0.56385730 0.36464386 0.48964195 0.61882267 0.49739802 0.56875671 0.32587603 0.48033515 0.57597018 0.43187320 0.63806833 0.64101866 0.55504685 0.67626899 0.62065430 0.46951136 0.61274945 0.62628030 0.30258691 0.54579942 0.57181031 0.55521488 0.52356660 0.54483203 0.45131561 0.53119640 0.63175852 0.47224925 0.59151960 0.82700487 0.45244676 0.59433029 0.78209077 0.55474958 0.56020371 0.75239868 0.46661817 0.64357175 0.75275787 0.28869883 0.68781593 0.80252215 0.49739640 0.64457419 0.41795526 0.33368570 0.67220536 0.40263563 0.48520142 0.52636577 0.28959428 0.39291544 0.55997904 0.36447962 0.28044728 0.52585042 0.41692333 0.56122054 0.54581604 0.29813183 0.56674541 0.60481769 0.43487538 0.65695131 0.62524615 0.35717391 0.65507798 0.62780586 0.26998256 0.27851673 0.61274224 0.22115538 0.36401372 position of ions in cartesian coordinates (Angst): 6.53964600 10.52651340 4.96101360 8.09862660 7.92324940 4.22809830 4.19267730 9.10245980 3.47974905 19.26626640 12.78956180 7.22954745 16.36913250 11.63563100 7.24652535 17.76797310 15.53132720 7.22728185 8.15790210 9.78721080 4.33327170 5.13848010 10.69701540 3.74646210 10.90119990 10.77073320 5.47424880 13.57671840 9.48208600 5.48612175 11.33194560 8.42893240 7.34083680 18.08151510 11.51277820 6.51070065 19.19522580 14.52229900 6.55656690 18.99079950 8.46036700 6.45621855 17.04414000 6.43245120 5.40032715 16.89100380 7.35064740 8.32563075 8.53659780 10.45146920 2.86715220 9.35621880 10.19256880 5.39852940 5.87358150 11.21288560 2.33189835 4.07811840 11.92035640 4.14890340 18.01342110 11.67831840 4.86582450 18.67202040 10.01763240 6.87461760 19.06558680 14.30764040 4.89977610 20.62458660 15.34943260 6.79170045 11.94364590 9.51262300 6.09875565 10.45862130 9.18553260 8.62184820 14.23524930 11.07660040 5.57852070 17.63078820 7.41656440 6.72811530 17.94705990 7.72568820 9.62985495 18.09553440 5.17869780 4.84144875 6.19110540 9.95465660 5.83861590 6.77407890 11.54328380 5.32404375 7.76913840 10.85120560 2.40604080 7.94396160 7.46456840 5.21642025 9.05040750 7.54379920 3.82614195 7.29535200 7.58132380 3.55741605 3.39701100 9.22567980 2.72902065 3.72669210 8.74715580 4.41231120 4.86491160 8.30648360 3.12535410 5.31926010 11.67510280 1.68329655 3.22681530 11.67281800 4.54051845 11.39314500 11.17053020 4.12524165 10.86725640 11.94846880 6.39060450 14.29735380 8.43358580 6.27552720 13.64005590 9.13559920 4.03402710 10.38744600 7.44548980 6.73688625 12.51603210 7.74419100 7.93051935 9.50992350 9.51475400 8.45785950 10.93931580 9.79283900 9.28234005 14.92194060 11.37513420 4.88814045 14.41005450 11.51940360 6.47809800 19.14204990 12.82037320 8.32570275 20.28806970 12.41308600 7.04267040 18.38248350 12.52560600 4.53880365 16.37398260 11.43620620 8.32822320 15.70699800 10.89664060 6.76973415 15.93589200 12.63517040 7.08373875 17.74558800 16.54009740 6.78670140 17.82990870 15.64181540 8.32124370 16.80611130 15.04797360 6.99927255 19.30715250 15.05515740 4.33048245 20.63447790 16.05044300 7.46094600 19.33722570 8.35910520 5.00528550 20.16616080 8.05271260 7.27802130 15.79097310 5.79188560 5.89373160 16.79937120 7.28959240 4.20670920 15.77551260 8.33846660 8.41830810 16.37448120 5.96263660 8.50118115 18.14453070 8.69750760 9.85426965 18.75738450 7.14347820 9.82616970 18.83417580 5.39965120 4.17775095 18.38226720 4.42310760 5.46020580 -------------------------------------------------------------------------------------------------------- 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 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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 2396 Maximum index for augmentation-charges 1421 (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) : 0.1451477E+04 (-0.4423873E+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 = 15095.26577841 -Hartree energ DENC = -20610.79859917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48669247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04417153 eigenvalues EBANDS = -1103.28220326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.47744911 eV energy without entropy = 1451.52162064 energy(sigma->0) = 1451.49217295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221671E+04 (-0.1146781E+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 = 15095.26577841 -Hartree energ DENC = -20610.79859917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48669247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05960230 eigenvalues EBANDS = -2325.05713281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.80629339 eV energy without entropy = 229.74669109 energy(sigma->0) = 229.78642596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5901448E+03 (-0.5867649E+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 = 15095.26577841 -Hartree energ DENC = -20610.79859917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48669247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04033495 eigenvalues EBANDS = -2915.18265386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.33849502 eV energy without entropy = -360.37882996 energy(sigma->0) = -360.35194000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7214689E+02 (-0.7187010E+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 = 15095.26577841 -Hartree energ DENC = -20610.79859917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48669247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03891819 eigenvalues EBANDS = -2987.32813100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.48538891 eV energy without entropy = -432.52430710 energy(sigma->0) = -432.49836164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1638645E+01 (-0.1635654E+01) number of electron 183.9999952 magnetization augmentation part 8.2814565 magnetization Broyden mixing: rms(total) = 0.42569E+01 rms(broyden)= 0.42544E+01 rms(prec ) = 0.44162E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -20610.79859917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48669247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03928959 eigenvalues EBANDS = -2988.96714723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.12403375 eV energy without entropy = -434.16332333 energy(sigma->0) = -434.13713028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4568787E+02 (-0.1467713E+02) number of electron 183.9999955 magnetization augmentation part 6.3923000 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 1.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21038.23474098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.65935210 PAW double counting = 10120.30225446 -9974.80217539 entropy T*S EENTRO = 0.04834292 eigenvalues EBANDS = -2535.91668416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43616704 eV energy without entropy = -388.48450996 energy(sigma->0) = -388.45228135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3453376E+01 (-0.1329183E+01) number of electron 183.9999956 magnetization augmentation part 6.1029252 magnetization Broyden mixing: rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01 rms(prec ) = 0.10635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21181.64619940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.81679792 PAW double counting = 15024.33349396 -14879.56161755 entropy T*S EENTRO = 0.02684948 eigenvalues EBANDS = -2396.45959939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.98279096 eV energy without entropy = -385.00964045 energy(sigma->0) = -384.99174079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1445618E+01 (-0.1999451E+00) number of electron 183.9999955 magnetization augmentation part 6.1971143 magnetization Broyden mixing: rms(total) = 0.42973E+00 rms(broyden)= 0.42967E+00 rms(prec ) = 0.44867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 2.2886 1.0797 1.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21255.89022933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78845926 PAW double counting = 17260.71106165 -17116.15603433 entropy T*S EENTRO = 0.04059429 eigenvalues EBANDS = -2324.53850893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53717338 eV energy without entropy = -383.57776767 energy(sigma->0) = -383.55070481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5249862E+00 (-0.1502316E+00) number of electron 183.9999955 magnetization augmentation part 6.1659075 magnetization Broyden mixing: rms(total) = 0.13864E+00 rms(broyden)= 0.13846E+00 rms(prec ) = 0.15753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 2.2769 1.1089 0.9228 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21339.81739702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99144655 PAW double counting = 18957.31058615 -18813.06833482 entropy T*S EENTRO = 0.02559776 eigenvalues EBANDS = -2243.96156983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01218719 eV energy without entropy = -383.03778495 energy(sigma->0) = -383.02071978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6978255E-01 (-0.3297395E-01) number of electron 183.9999956 magnetization augmentation part 6.1607714 magnetization Broyden mixing: rms(total) = 0.11906E+00 rms(broyden)= 0.11883E+00 rms(prec ) = 0.13689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 2.3130 1.0682 1.0682 0.7170 0.7170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21354.78348975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31873358 PAW double counting = 18974.54666322 -18830.26776425 entropy T*S EENTRO = 0.04212696 eigenvalues EBANDS = -2229.30615841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94240464 eV energy without entropy = -382.98453160 energy(sigma->0) = -382.95644696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2521752E-01 (-0.3560729E-01) number of electron 183.9999955 magnetization augmentation part 6.1578173 magnetization Broyden mixing: rms(total) = 0.79078E-01 rms(broyden)= 0.78864E-01 rms(prec ) = 0.95753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 2.2573 1.4075 1.0558 1.0558 0.7725 0.4754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21362.98832787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51411649 PAW double counting = 19010.72628930 -18866.43075048 entropy T*S EENTRO = 0.03773384 eigenvalues EBANDS = -2221.28373242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91718712 eV energy without entropy = -382.95492097 energy(sigma->0) = -382.92976507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1788869E-01 (-0.1406979E-01) number of electron 183.9999955 magnetization augmentation part 6.1592751 magnetization Broyden mixing: rms(total) = 0.66987E-01 rms(broyden)= 0.66881E-01 rms(prec ) = 0.80273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 2.1206 1.8317 1.0581 1.0581 0.7459 0.7459 0.4268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21380.34462323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79336446 PAW double counting = 19005.48882186 -18861.13276051 entropy T*S EENTRO = 0.03292873 eigenvalues EBANDS = -2204.24451377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89929844 eV energy without entropy = -382.93222717 energy(sigma->0) = -382.91027468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2360472E-01 (-0.2362917E-02) number of electron 183.9999955 magnetization augmentation part 6.1559455 magnetization Broyden mixing: rms(total) = 0.48996E-01 rms(broyden)= 0.48975E-01 rms(prec ) = 0.61128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 2.1130 2.1130 1.0723 1.0723 0.8613 0.8613 0.6316 0.4751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21390.55362800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97066772 PAW double counting = 18988.45576460 -18844.07892880 entropy T*S EENTRO = 0.04264210 eigenvalues EBANDS = -2194.21969534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87569371 eV energy without entropy = -382.91833581 energy(sigma->0) = -382.88990775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1653618E-02 (-0.7610269E-02) number of electron 183.9999955 magnetization augmentation part 6.1513504 magnetization Broyden mixing: rms(total) = 0.63656E-01 rms(broyden)= 0.63457E-01 rms(prec ) = 0.73674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2035 2.5354 2.5354 1.1305 1.1305 0.9906 0.7186 0.7186 0.6131 0.4590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21401.59910278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13984681 PAW double counting = 18970.40578185 -18826.00500596 entropy T*S EENTRO = 0.04011568 eigenvalues EBANDS = -2183.36315970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87404009 eV energy without entropy = -382.91415577 energy(sigma->0) = -382.88741199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9869006E-02 (-0.2810174E-02) number of electron 183.9999955 magnetization augmentation part 6.1521560 magnetization Broyden mixing: rms(total) = 0.21439E-01 rms(broyden)= 0.21157E-01 rms(prec ) = 0.29286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1836 2.8663 2.5948 1.1039 1.1039 0.7108 0.7108 0.9237 0.8153 0.5562 0.4508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21417.84842104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37619323 PAW double counting = 18959.28561303 -18814.84985708 entropy T*S EENTRO = 0.04093981 eigenvalues EBANDS = -2167.37612304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86417109 eV energy without entropy = -382.90511090 energy(sigma->0) = -382.87781769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3171524E-02 (-0.5785849E-03) number of electron 183.9999955 magnetization augmentation part 6.1512028 magnetization Broyden mixing: rms(total) = 0.14726E-01 rms(broyden)= 0.14709E-01 rms(prec ) = 0.21531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2143 3.3634 2.5079 0.7182 0.7182 1.0970 1.0970 1.0488 0.8818 0.8818 0.5880 0.4555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21425.76329936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47499935 PAW double counting = 18949.71580711 -18805.27049624 entropy T*S EENTRO = 0.03996619 eigenvalues EBANDS = -2159.57180366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86734261 eV energy without entropy = -382.90730880 energy(sigma->0) = -382.88066467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8181181E-02 (-0.2820327E-03) number of electron 183.9999955 magnetization augmentation part 6.1505181 magnetization Broyden mixing: rms(total) = 0.12332E-01 rms(broyden)= 0.12302E-01 rms(prec ) = 0.16743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 4.4227 2.4989 2.2721 0.7195 0.7195 1.2284 1.0421 1.0421 0.8033 0.8033 0.4640 0.5175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21434.74254203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55232440 PAW double counting = 18934.53458106 -18790.08261889 entropy T*S EENTRO = 0.04041042 eigenvalues EBANDS = -2150.68516276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87552379 eV energy without entropy = -382.91593422 energy(sigma->0) = -382.88899393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1547598E-01 (-0.5098416E-03) number of electron 183.9999955 magnetization augmentation part 6.1487766 magnetization Broyden mixing: rms(total) = 0.21290E-01 rms(broyden)= 0.21227E-01 rms(prec ) = 0.23698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 4.9777 2.4890 2.4890 0.7102 0.7102 1.1641 1.0234 1.0234 0.8292 0.8292 0.7369 0.4697 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21446.01982783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61897710 PAW double counting = 18921.23285660 -18776.78034434 entropy T*S EENTRO = 0.03911844 eigenvalues EBANDS = -2139.48926374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89099977 eV energy without entropy = -382.93011821 energy(sigma->0) = -382.90403925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4184913E-02 (-0.2104514E-03) number of electron 183.9999955 magnetization augmentation part 6.1499056 magnetization Broyden mixing: rms(total) = 0.94426E-02 rms(broyden)= 0.94162E-02 rms(prec ) = 0.10697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 5.2502 2.5193 2.5193 1.0886 1.0616 1.0616 0.9224 0.9224 0.7046 0.7046 0.6059 0.6059 0.4705 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21448.18448787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62589212 PAW double counting = 18921.46380925 -18777.01041374 entropy T*S EENTRO = 0.03957771 eigenvalues EBANDS = -2137.33704616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89518468 eV energy without entropy = -382.93476239 energy(sigma->0) = -382.90837725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4171838E-02 (-0.5116290E-04) number of electron 183.9999955 magnetization augmentation part 6.1499098 magnetization Broyden mixing: rms(total) = 0.54811E-02 rms(broyden)= 0.54649E-02 rms(prec ) = 0.65138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 5.7819 2.7471 2.5322 1.2773 1.2773 1.2872 0.7111 0.7111 0.9119 0.9119 0.7879 0.7150 0.7150 0.4744 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21449.20840379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62590479 PAW double counting = 18925.14432071 -18780.69067373 entropy T*S EENTRO = 0.03976694 eigenvalues EBANDS = -2136.31775545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89935652 eV energy without entropy = -382.93912346 energy(sigma->0) = -382.91261217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8189303E-02 (-0.6996956E-04) number of electron 183.9999955 magnetization augmentation part 6.1503586 magnetization Broyden mixing: rms(total) = 0.10072E-01 rms(broyden)= 0.10039E-01 rms(prec ) = 0.11088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 6.5922 2.9705 2.3616 1.8469 0.7095 0.7095 1.1111 1.1111 1.0449 0.8747 0.8747 0.8101 0.8101 0.6604 0.4693 0.4693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21450.62047966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61332102 PAW double counting = 18934.61033773 -18790.15449574 entropy T*S EENTRO = 0.04034847 eigenvalues EBANDS = -2134.90406165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90754582 eV energy without entropy = -382.94789429 energy(sigma->0) = -382.92099531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2994250E-02 (-0.1662705E-04) number of electron 183.9999955 magnetization augmentation part 6.1501261 magnetization Broyden mixing: rms(total) = 0.45765E-02 rms(broyden)= 0.45696E-02 rms(prec ) = 0.50704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 6.9493 3.3021 2.4447 2.4447 1.1832 1.1832 1.0611 1.0611 0.7115 0.7115 0.9113 0.9113 0.7515 0.7515 0.7214 0.4698 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.26182934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60975146 PAW double counting = 18934.44105445 -18789.98414234 entropy T*S EENTRO = 0.03996798 eigenvalues EBANDS = -2134.26282629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91054007 eV energy without entropy = -382.95050805 energy(sigma->0) = -382.92386273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3919471E-02 (-0.4024423E-04) number of electron 183.9999955 magnetization augmentation part 6.1496262 magnetization Broyden mixing: rms(total) = 0.15885E-02 rms(broyden)= 0.15623E-02 rms(prec ) = 0.18149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 7.2194 3.5754 2.4284 2.4284 1.2699 1.2699 0.7114 0.7114 0.9953 0.9953 0.9187 0.9187 0.9028 0.7908 0.7908 0.6659 0.4699 0.4699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.62623209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60492651 PAW double counting = 18937.13027312 -18792.67331205 entropy T*S EENTRO = 0.03976072 eigenvalues EBANDS = -2133.89735977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91445954 eV energy without entropy = -382.95422027 energy(sigma->0) = -382.92771312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8240446E-03 (-0.4484100E-05) number of electron 183.9999955 magnetization augmentation part 6.1495988 magnetization Broyden mixing: rms(total) = 0.19638E-02 rms(broyden)= 0.19582E-02 rms(prec ) = 0.21614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 7.5569 3.8593 2.4217 2.4217 1.2882 1.2882 1.0492 1.0492 0.7116 0.7116 1.0224 1.0224 0.8919 0.8919 0.7189 0.7189 0.6832 0.4698 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.69610326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60246404 PAW double counting = 18936.70997552 -18792.25319633 entropy T*S EENTRO = 0.03971605 eigenvalues EBANDS = -2133.82562361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91528359 eV energy without entropy = -382.95499964 energy(sigma->0) = -382.92852227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6225559E-03 (-0.1822340E-05) number of electron 183.9999955 magnetization augmentation part 6.1496266 magnetization Broyden mixing: rms(total) = 0.13751E-02 rms(broyden)= 0.13749E-02 rms(prec ) = 0.15360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5867 7.8365 4.3384 2.4901 2.4901 1.4839 1.4839 0.7115 0.7115 1.0630 1.0630 1.1064 1.1064 0.9484 0.8774 0.8774 0.7637 0.7637 0.6781 0.4698 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.77789775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60131346 PAW double counting = 18936.68250938 -18792.22596106 entropy T*S EENTRO = 0.03972986 eigenvalues EBANDS = -2133.74308405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91590614 eV energy without entropy = -382.95563601 energy(sigma->0) = -382.92914943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7887331E-03 (-0.4590869E-05) number of electron 183.9999955 magnetization augmentation part 6.1496666 magnetization Broyden mixing: rms(total) = 0.99757E-03 rms(broyden)= 0.99106E-03 rms(prec ) = 0.11081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 7.9778 4.8992 2.5373 2.5373 1.9374 1.3224 1.1260 1.1260 1.1175 1.1175 0.7115 0.7115 1.0147 0.8856 0.8449 0.8449 0.7493 0.7493 0.6778 0.4698 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.84210374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60062915 PAW double counting = 18936.35688906 -18791.90073885 entropy T*S EENTRO = 0.03980676 eigenvalues EBANDS = -2133.67866126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91669488 eV energy without entropy = -382.95650163 energy(sigma->0) = -382.92996380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2587389E-03 (-0.6993553E-06) number of electron 183.9999955 magnetization augmentation part 6.1496378 magnetization Broyden mixing: rms(total) = 0.47482E-03 rms(broyden)= 0.47447E-03 rms(prec ) = 0.54054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6361 8.3174 5.1196 2.6382 2.6382 2.0223 1.2508 1.2508 1.2452 1.2452 1.1324 1.1324 0.7115 0.7115 0.8697 0.8697 0.7621 0.7621 0.8479 0.8479 0.6803 0.4698 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.86518837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60042745 PAW double counting = 18935.74641374 -18791.29042778 entropy T*S EENTRO = 0.03977412 eigenvalues EBANDS = -2133.65543678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91695362 eV energy without entropy = -382.95672774 energy(sigma->0) = -382.93021166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1589291E-03 (-0.6955390E-06) number of electron 183.9999955 magnetization augmentation part 6.1496222 magnetization Broyden mixing: rms(total) = 0.30795E-03 rms(broyden)= 0.30684E-03 rms(prec ) = 0.35230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 8.3028 5.3242 2.8260 2.5754 1.7909 1.7909 1.3011 1.3011 1.2974 1.1111 1.1111 0.7114 0.7114 0.9983 0.9983 0.7517 0.7517 0.8363 0.8363 0.7946 0.6812 0.4698 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.89580297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60049626 PAW double counting = 18935.02503425 -18790.56898999 entropy T*S EENTRO = 0.03975934 eigenvalues EBANDS = -2133.62509345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91711254 eV energy without entropy = -382.95687189 energy(sigma->0) = -382.93036566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9892158E-04 (-0.2252297E-06) number of electron 183.9999955 magnetization augmentation part 6.1496416 magnetization Broyden mixing: rms(total) = 0.24020E-03 rms(broyden)= 0.24002E-03 rms(prec ) = 0.27699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6920 8.5390 5.7358 3.1959 2.3645 2.2984 2.2984 1.2965 1.2965 0.7114 0.7114 1.1153 1.1153 1.1584 1.1584 0.9964 0.9964 0.7550 0.7550 0.8522 0.8522 0.7862 0.6804 0.4698 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.90839261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60043857 PAW double counting = 18934.87067678 -18790.41451667 entropy T*S EENTRO = 0.03976831 eigenvalues EBANDS = -2133.61266986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91721147 eV energy without entropy = -382.95697978 energy(sigma->0) = -382.93046757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7232867E-04 (-0.3715091E-06) number of electron 183.9999955 magnetization augmentation part 6.1496893 magnetization Broyden mixing: rms(total) = 0.30257E-03 rms(broyden)= 0.30246E-03 rms(prec ) = 0.32396E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6590 8.5644 5.7971 3.2060 2.4117 2.4117 2.2879 1.2232 1.2232 0.7114 0.7114 1.1482 1.1482 1.1475 1.1475 1.0129 1.0129 0.7540 0.7540 0.8193 0.8193 0.4698 0.4698 0.7720 0.7720 0.6788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.92034666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60020532 PAW double counting = 18934.87219328 -18790.41594674 entropy T*S EENTRO = 0.03976750 eigenvalues EBANDS = -2133.60064051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91728380 eV energy without entropy = -382.95705130 energy(sigma->0) = -382.93053963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9556763E-05 (-0.8542984E-07) number of electron 183.9999955 magnetization augmentation part 6.1496893 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.26577841 -Hartree energ DENC = -21451.92406866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60034463 PAW double counting = 18934.92930783 -18790.47310357 entropy T*S EENTRO = 0.03975687 eigenvalues EBANDS = -2133.59701445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91729335 eV energy without entropy = -382.95705022 energy(sigma->0) = -382.93054564 -------------------------------------------------------------------------------------------------------- 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 -57.5608 2 -57.3969 3 -57.9474 4 -57.6705 5 -57.4992 6 -58.0390 7 -93.0402 8 -93.5022 9 -93.0173 10 -92.8005 11 -92.6993 12 -93.2262 13 -93.5957 14 -93.1387 15 -92.7664 16 -92.8436 17 -79.3440 18 -79.6765 19 -80.4102 20 -80.2285 21 -79.5979 22 -79.8426 23 -80.5283 24 -80.3081 25 -71.9156 26 -72.0855 27 -72.2965 28 -71.9051 29 -72.3840 30 -72.1720 31 -41.6737 32 -41.5812 33 -43.3857 34 -41.1899 35 -41.1473 36 -41.2525 37 -41.7446 38 -41.7803 39 -41.7147 40 -44.7318 41 -44.6704 42 -39.7171 43 -39.6933 44 -39.7744 45 -39.7399 46 -39.6584 47 -39.7430 48 -42.8052 49 -42.8222 50 -43.0136 51 -43.2154 52 -41.7860 53 -41.6958 54 -43.6214 55 -41.4109 56 -41.5792 57 -41.6123 58 -41.8308 59 -41.8628 60 -41.8155 61 -44.8489 62 -44.7468 63 -39.9175 64 -39.8596 65 -39.7951 66 -39.7985 67 -39.7490 68 -39.8385 69 -43.0920 70 -43.0936 71 -42.9114 72 -42.9273 E-fermi : -5.0688 XC(G=0): -1.0266 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0859 2.00000 2 -24.9861 2.00000 3 -24.5322 2.00000 4 -24.4307 2.00000 5 -24.2197 2.00000 6 -24.0326 2.00000 7 -23.7064 2.00000 8 -23.5000 2.00000 9 -20.6950 2.00000 10 -20.5793 2.00000 11 -20.3191 2.00000 12 -20.2672 2.00000 13 -19.5378 2.00000 14 -19.5110 2.00000 15 -17.3188 2.00000 16 -17.2058 2.00000 17 -16.8541 2.00000 18 -16.6748 2.00000 19 -16.4640 2.00000 20 -16.2481 2.00000 21 -13.7506 2.00000 22 -13.5686 2.00000 23 -13.3978 2.00000 24 -13.1997 2.00000 25 -12.7885 2.00000 26 -12.7770 2.00000 27 -12.5862 2.00000 28 -12.4913 2.00000 29 -12.2979 2.00000 30 -12.1340 2.00000 31 -11.7478 2.00000 32 -11.7079 2.00000 33 -11.4934 2.00000 34 -11.4818 2.00000 35 -11.3208 2.00000 36 -11.2179 2.00000 37 -10.5948 2.00000 38 -10.4906 2.00000 39 -10.2628 2.00000 40 -10.1560 2.00000 41 -10.0450 2.00000 42 -9.9033 2.00000 43 -9.8788 2.00000 44 -9.7635 2.00000 45 -9.7194 2.00000 46 -9.6634 2.00000 47 -9.5983 2.00000 48 -9.5278 2.00000 49 -9.4242 2.00000 50 -9.3979 2.00000 51 -9.3142 2.00000 52 -9.2664 2.00000 53 -9.1709 2.00000 54 -9.0624 2.00000 55 -9.0292 2.00000 56 -8.8884 2.00000 57 -8.8456 2.00000 58 -8.6807 2.00000 59 -8.6646 2.00000 60 -8.6011 2.00000 61 -8.4618 2.00000 62 -8.4419 2.00000 63 -8.2042 2.00000 64 -8.1451 2.00000 65 -8.1165 2.00000 66 -8.0409 2.00000 67 -7.9088 2.00000 68 -7.8969 2.00000 69 -7.8664 2.00000 70 -7.7705 2.00000 71 -7.5492 2.00000 72 -7.4662 2.00000 73 -7.4278 2.00000 74 -7.3281 2.00000 75 -7.2241 2.00000 76 -7.1149 2.00000 77 -7.0192 2.00000 78 -7.0080 2.00000 79 -6.9006 2.00000 80 -6.8226 2.00000 81 -6.8015 2.00000 82 -6.7394 2.00000 83 -6.7039 2.00000 84 -6.5354 2.00000 85 -6.1324 2.00000 86 -6.0638 2.00000 87 -5.9161 2.00000 88 -5.8394 2.00000 89 -5.5282 2.00546 90 -5.2855 2.06351 91 -5.2517 2.02764 92 -5.2043 1.90339 93 -0.8430 -0.00000 94 -0.7459 -0.00000 95 -0.4069 -0.00000 96 -0.2670 -0.00000 97 -0.1775 -0.00000 98 -0.1170 -0.00000 99 -0.0316 -0.00000 100 0.0152 -0.00000 101 0.1687 -0.00000 102 0.2476 -0.00000 103 0.2828 0.00000 104 0.3508 0.00000 105 0.3829 0.00000 106 0.4128 0.00000 107 0.5211 0.00000 108 0.5507 0.00000 109 0.5903 0.00000 110 0.6300 0.00000 111 0.6672 0.00000 112 0.6720 0.00000 113 0.7006 0.00000 114 0.7157 0.00000 115 0.7518 0.00000 116 0.7818 0.00000 117 0.8080 0.00000 118 0.8328 0.00000 119 0.8512 0.00000 120 0.8732 0.00000 121 0.9086 0.00000 122 0.9254 0.00000 123 0.9574 0.00000 124 1.0605 0.00000 125 1.0717 0.00000 126 1.0846 0.00000 127 1.0976 0.00000 128 1.1319 0.00000 129 1.1481 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009 -0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003 0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636 total augmentation occupancy for first ion, spin component: 1 7.243 -3.067 0.101 0.203 -0.036 0.015 0.032 -0.006 -3.067 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4921.99267 4451.29475 5721.96557 714.28543 -459.86921 1293.97301 Hartree 6869.73069 6596.36912 7985.84261 610.60018 -388.13043 1231.01691 E(xc) -723.95944 -724.47512 -724.18930 0.28128 -0.28824 0.08351 Local -13782.24279-13037.62470-15675.40764 -1317.64657 825.54652 -2526.46502 n-local -65.40793 -62.96617 -64.78519 -0.35452 -0.46921 -1.62876 augment 10.94448 10.21080 10.08511 -0.32138 1.48714 -0.01218 Kinetic 2748.05542 2743.51928 2723.82206 -6.28128 21.93583 5.44811 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.1241525 -10.9092859 -9.9040304 0.5631313 0.2124118 2.4155787 in kB -1.4462592 -1.9420678 -1.7631126 0.1002485 0.0378135 0.4300206 external PRESSURE = -1.7171465 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.102E+03 -.309E+02 -.106E+03 -.101E+03 0.295E+02 0.103E+03 -.119E+01 0.138E+01 0.329E+01 0.882E-04 -.131E-03 0.474E-04 0.614E+02 0.183E+03 0.283E+02 -.611E+02 -.180E+03 -.280E+02 -.313E+00 -.300E+01 -.282E+00 0.196E-03 0.279E-05 -.243E-04 0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.245E+00 0.289E-03 0.135E-03 0.610E-04 -.136E+03 -.329E+02 -.105E+03 0.133E+03 0.330E+02 0.103E+03 0.269E+01 -.189E+00 0.254E+01 -.141E-03 -.103E-03 -.586E-04 0.460E+02 -.730E+02 -.106E+03 -.434E+02 0.716E+02 0.105E+03 -.194E+01 0.146E+01 0.202E+01 0.213E-03 -.160E-04 0.321E-03 0.500E+02 -.154E+03 -.633E+02 -.478E+02 0.152E+03 0.621E+02 -.221E+01 0.165E+01 0.125E+01 0.775E-04 -.401E-03 0.127E-03 0.884E+02 0.551E+02 -.494E+00 -.905E+02 -.569E+02 -.107E+01 0.215E+01 0.181E+01 0.158E+01 -.111E-03 -.274E-03 -.275E-03 0.120E+03 0.229E+02 -.218E+02 -.120E+03 -.258E+02 0.235E+02 0.131E+00 0.288E+01 -.163E+01 0.214E-03 -.180E-03 0.144E-03 -.150E+02 -.160E+03 0.270E+02 0.167E+02 0.162E+03 -.282E+02 -.166E+01 -.242E+01 0.118E+01 0.558E-03 -.228E-03 0.143E-03 -.290E+02 0.985E+02 0.792E+02 0.302E+02 -.995E+02 -.803E+02 -.153E+01 0.966E+00 0.918E+00 -.531E-03 -.633E-03 -.886E-04 0.251E+02 0.164E+03 -.787E+02 -.254E+02 -.166E+03 0.802E+02 0.227E+00 0.212E+01 -.142E+01 0.138E-03 0.159E-03 -.103E-03 -.483E+02 -.545E+02 -.471E+02 0.466E+02 0.573E+02 0.476E+02 0.168E+01 -.278E+01 -.422E+00 -.115E-04 0.187E-03 -.165E-03 -.463E+02 -.920E+02 -.561E+02 0.442E+02 0.916E+02 0.587E+02 0.210E+01 0.401E+00 -.261E+01 -.923E-04 -.297E-03 0.882E-04 -.218E+03 0.104E+03 0.509E+02 0.220E+03 -.106E+03 -.524E+02 -.192E+01 0.224E+01 0.148E+01 -.455E-03 -.100E-02 -.868E-04 0.468E+02 0.108E+03 0.921E+02 -.485E+02 -.108E+03 -.937E+02 0.175E+01 0.445E+00 0.163E+01 0.237E-03 0.311E-03 0.475E-03 0.641E+02 0.118E+03 -.105E+03 -.658E+02 -.118E+03 0.107E+03 0.154E+01 0.175E+00 -.187E+01 0.236E-03 -.758E-04 -.654E-03 -.796E+02 -.657E+02 0.262E+03 0.116E+03 0.632E+02 -.273E+03 -.361E+02 0.249E+01 0.104E+02 0.312E-03 -.272E-03 -.504E-04 0.844E+02 -.556E+02 -.103E+03 -.913E+02 0.527E+02 0.121E+03 0.693E+01 0.289E+01 -.178E+02 0.723E-03 -.245E-03 -.735E-04 0.697E+02 -.111E+03 0.243E+03 -.359E+02 0.102E+03 -.242E+03 -.338E+02 0.877E+01 -.170E+01 0.263E-03 -.394E-03 0.102E-03 0.239E+03 -.228E+03 -.516E+02 -.223E+03 0.262E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.392E-03 -.572E-03 0.205E-03 -.508E+02 0.158E+02 0.301E+03 0.360E+02 -.446E+02 -.320E+03 0.147E+02 0.288E+02 0.186E+02 0.142E-03 -.288E-03 -.394E-03 -.223E+03 0.458E+02 -.848E+02 0.229E+03 -.441E+02 0.995E+02 -.533E+01 -.167E+01 -.147E+02 -.177E-03 -.437E-03 -.280E-03 -.913E+02 -.123E+03 0.252E+03 0.806E+02 0.908E+02 -.258E+03 0.107E+02 0.327E+02 0.557E+01 -.598E-04 -.545E-03 -.718E-05 -.314E+03 -.173E+03 -.277E+02 0.341E+03 0.160E+03 0.438E+01 -.264E+02 0.139E+02 0.233E+02 -.554E-03 -.663E-03 -.123E-04 0.859E+01 0.510E+02 -.680E+01 -.877E+01 -.527E+02 0.727E+01 0.251E+00 0.167E+01 -.482E+00 -.129E-03 -.162E-03 0.263E-03 0.104E+03 0.417E+02 -.206E+03 -.103E+03 -.570E+02 0.209E+03 -.108E+01 0.153E+02 -.318E+01 0.138E-03 0.221E-03 -.167E-03 0.529E+02 -.117E+03 0.829E+02 -.660E+02 0.117E+03 -.870E+02 0.123E+02 -.263E+00 0.347E+01 -.137E-03 -.510E-03 0.207E-04 -.526E+02 0.136E+03 0.687E-01 0.515E+02 -.137E+03 0.200E+00 0.107E+01 0.861E+00 -.131E+00 0.802E-04 -.220E-03 -.267E-04 -.762E+02 0.819E+02 -.216E+03 0.630E+02 -.872E+02 0.221E+03 0.133E+02 0.526E+01 -.563E+01 0.311E-04 -.383E-04 -.981E-04 -.776E+02 0.187E+03 0.102E+03 0.638E+02 -.188E+03 -.108E+03 0.138E+02 0.130E+01 0.599E+01 -.139E-03 0.383E-03 0.228E-03 0.449E+02 0.278E+02 -.719E+02 -.465E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.225E-04 -.632E-06 0.330E-04 0.102E+02 -.738E+02 -.428E+02 -.904E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.112E-04 -.606E-04 0.352E-04 0.464E+02 -.461E+02 0.776E+02 -.526E+02 0.494E+02 -.815E+02 0.615E+01 -.333E+01 0.394E+01 0.934E-04 -.583E-04 -.155E-04 0.276E+02 0.633E+02 -.495E+02 -.283E+02 -.656E+02 0.543E+02 0.715E+00 0.228E+01 -.482E+01 0.583E-04 0.256E-04 -.521E-04 -.351E+02 0.601E+02 0.341E+02 0.398E+02 -.620E+02 -.361E+02 -.466E+01 0.189E+01 0.197E+01 -.603E-05 0.169E-04 0.207E-04 0.503E+02 0.583E+02 0.413E+02 -.541E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.107E-03 0.117E-04 0.254E-04 0.725E+02 0.144E+02 0.468E+02 -.764E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.134E-04 0.179E-04 -.608E-04 0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.312E-06 -.161E-05 0.109E-03 0.374E+01 0.677E+02 0.278E+02 -.484E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.104E-03 -.435E-04 -.359E-04 0.650E+02 -.602E+02 0.934E+02 -.696E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 -.150E-04 -.372E-06 -.106E-03 0.114E+03 0.307E+00 -.450E+02 -.121E+03 -.218E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 -.822E-04 -.647E-04 0.107E-03 -.101E+02 -.345E+02 0.493E+02 0.111E+02 0.353E+02 -.522E+02 -.102E+01 -.860E+00 0.286E+01 0.105E-04 -.805E-04 0.171E-04 0.104E+02 -.630E+02 -.274E+02 -.104E+02 0.654E+02 0.292E+02 0.638E-01 -.244E+01 -.189E+01 0.188E-04 -.105E-03 0.201E-04 -.698E+01 0.417E+02 -.889E+01 0.846E+01 -.438E+02 0.105E+02 -.146E+01 0.215E+01 -.160E+01 -.624E-04 -.903E-04 0.202E-05 -.297E+01 0.231E+02 0.588E+02 0.310E+01 -.238E+02 -.618E+02 -.110E+00 0.724E+00 0.299E+01 -.438E-04 -.759E-04 -.409E-04 0.279E+02 0.603E+02 -.195E+01 -.298E+02 -.624E+02 0.704E+00 0.194E+01 0.204E+01 0.124E+01 0.847E-04 0.629E-04 0.126E-04 -.139E+02 0.447E+02 -.333E+02 0.163E+02 -.461E+02 0.345E+02 -.246E+01 0.146E+01 -.124E+01 -.324E-04 0.601E-04 -.568E-04 0.875E+02 -.191E+02 -.267E+02 -.942E+02 0.213E+02 0.256E+02 0.674E+01 -.224E+01 0.112E+01 0.311E-04 0.103E-04 0.528E-05 -.172E+02 -.431E+02 -.796E+02 0.206E+02 0.473E+02 0.844E+02 -.338E+01 -.419E+01 -.473E+01 0.219E-04 0.111E-04 -.252E-04 -.328E+02 -.382E+02 0.749E+02 0.376E+02 0.404E+02 -.799E+02 -.478E+01 -.215E+01 0.497E+01 0.144E-03 0.239E-04 -.238E-03 0.141E+02 -.548E+02 -.593E+02 -.136E+02 0.581E+02 0.653E+02 -.116E+01 -.325E+01 -.641E+01 -.314E-04 0.444E-04 0.208E-03 -.223E+02 -.112E+02 -.862E+02 0.218E+02 0.113E+02 0.915E+02 0.553E+00 -.103E+00 -.523E+01 -.458E-04 -.242E-04 0.465E-04 -.955E+02 0.157E+02 -.786E+01 0.100E+03 -.175E+02 0.701E+01 -.489E+01 0.182E+01 0.844E+00 -.529E-04 -.333E-04 -.216E-04 -.384E+02 -.639E+02 0.756E+02 0.414E+02 0.708E+02 -.785E+02 -.298E+01 -.689E+01 0.288E+01 -.108E-05 -.573E-04 -.942E-04 0.992E+01 -.618E+01 -.849E+02 -.986E+01 0.522E+01 0.903E+02 0.340E-01 0.102E+01 -.526E+01 -.341E-06 -.423E-04 0.185E-03 0.254E+02 0.239E+02 -.329E+01 -.277E+02 -.278E+02 0.131E+01 0.322E+01 0.374E+01 0.240E+01 0.484E-04 -.114E-03 0.801E-04 0.352E+02 -.721E+02 -.128E+02 -.372E+02 0.770E+02 0.121E+02 0.206E+01 -.483E+01 0.744E+00 0.356E-06 0.762E-04 0.577E-04 0.103E+02 -.827E+02 0.140E+02 -.105E+02 0.877E+02 -.161E+02 0.166E+00 -.493E+01 0.213E+01 -.109E-04 -.608E-06 0.368E-05 0.327E+01 -.364E+02 -.737E+02 -.304E+01 0.369E+02 0.791E+02 -.232E+00 -.559E+00 -.533E+01 -.157E-06 -.481E-04 0.171E-03 0.610E+02 -.166E+02 -.375E+00 -.658E+02 0.143E+02 -.729E+00 0.474E+01 0.232E+01 0.111E+01 -.703E-04 -.997E-04 0.123E-04 -.367E+02 -.895E+02 0.871E+02 0.387E+02 0.958E+02 -.922E+02 -.206E+01 -.627E+01 0.505E+01 0.150E-04 0.271E-05 -.142E-03 -.382E+02 -.906E+02 -.710E+02 0.385E+02 0.967E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.324E-04 0.516E-05 0.104E-03 -.487E+02 0.155E+02 0.518E+02 0.495E+02 -.157E+02 -.548E+02 -.726E+00 0.164E+00 0.299E+01 -.435E-04 -.467E-04 0.501E-05 -.732E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.210E+02 -.244E+01 0.846E+00 -.170E+01 -.728E-04 -.724E-04 -.219E-04 0.358E+02 0.468E+02 0.980E+00 -.384E+02 -.482E+02 0.344E-02 0.262E+01 0.134E+01 -.979E+00 0.241E-04 0.370E-04 0.131E-04 0.505E+01 0.316E+01 0.544E+02 -.559E+01 -.136E+01 -.569E+02 0.536E+00 -.178E+01 0.249E+01 0.121E-04 0.511E-05 0.269E-04 0.324E+02 -.428E+00 -.312E+02 -.347E+02 0.243E+01 0.314E+02 0.233E+01 -.201E+01 -.174E+00 0.190E-04 -.347E-04 0.751E-05 0.165E+02 0.593E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.111E+01 0.286E+01 -.379E+00 0.408E-04 0.406E-04 -.717E-04 -.305E+02 -.575E+02 -.562E+02 0.318E+02 0.644E+02 0.579E+02 -.133E+01 -.689E+01 -.167E+01 -.877E-05 0.519E-04 0.172E-04 -.774E+02 0.579E+02 -.454E+02 0.831E+02 -.620E+02 0.469E+02 -.569E+01 0.416E+01 -.147E+01 0.303E-04 -.289E-04 -.360E-04 -.714E+02 0.124E+02 0.652E+02 0.766E+02 -.108E+02 -.700E+02 -.514E+01 -.153E+01 0.477E+01 -.888E-04 0.640E-04 0.103E-03 -.362E+02 0.840E+02 -.328E+02 0.381E+02 -.894E+02 0.370E+02 -.195E+01 0.537E+01 -.430E+01 -.557E-04 0.173E-03 -.972E-05 ----------------------------------------------------------------------------------------------- 0.401E+02 -.598E+02 -.318E+02 -.284E-13 0.171E-12 0.256E-12 -.402E+02 0.598E+02 0.318E+02 0.192E-02 -.673E-02 0.608E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.53965 10.52651 4.96101 -0.015796 0.005850 0.001786 8.09863 7.92325 4.22810 -0.004783 0.008090 -0.005603 4.19268 9.10246 3.47975 -0.003162 0.002239 0.001276 19.26627 12.78956 7.22955 0.024995 -0.014214 -0.028732 16.36913 11.63563 7.24653 0.648456 -0.003822 0.541628 17.76797 15.53133 7.22728 0.006678 0.007596 0.001798 8.15790 9.78721 4.33327 0.004850 0.005456 0.019429 5.13848 10.69702 3.74646 0.001854 0.003879 -0.004354 10.90120 10.77073 5.47425 0.008402 -0.018568 0.001458 13.57672 9.48209 5.48612 -0.306430 -0.046718 -0.168431 11.33195 8.42893 7.34084 -0.053086 0.047170 0.065623 18.08152 11.51278 6.51070 0.050869 0.024476 0.144875 19.19523 14.52230 6.55657 0.023389 0.004647 0.017635 18.99080 8.46037 6.45622 -0.040404 -0.055744 -0.026745 17.04414 6.43245 5.40033 0.083626 -0.141069 -0.032541 16.89100 7.35065 8.32563 -0.140462 -0.023568 -0.231068 8.53660 10.45147 2.86715 -0.014776 -0.016198 -0.009137 9.35622 10.19257 5.39853 0.008039 0.017078 -0.013041 5.87358 11.21289 2.33190 -0.003550 0.017726 -0.006242 4.07812 11.92036 4.14890 -0.001803 -0.021103 0.010791 18.01342 11.67832 4.86582 -0.074750 -0.014490 -0.024207 18.67202 10.01763 6.87462 -0.006308 0.056008 0.007711 19.06559 14.30764 4.89978 -0.005976 -0.015479 -0.009716 20.62459 15.34943 6.79170 -0.022786 -0.002439 -0.003650 11.94365 9.51262 6.09876 0.063670 0.008073 -0.019278 10.45862 9.18553 8.62185 0.011907 -0.025726 -0.013645 14.23525 11.07660 5.57852 -0.916159 -0.184909 -0.553888 17.63079 7.41656 6.72812 0.034754 0.064788 0.137480 17.94706 7.72569 9.62985 0.098474 0.018821 0.046421 18.09553 5.17870 4.84145 -0.051371 0.026480 -0.003730 6.19111 9.95466 5.83862 0.004465 0.000929 -0.008783 6.77408 11.54328 5.32404 0.007390 -0.000685 -0.005963 7.76914 10.85121 2.40604 0.007223 -0.000813 -0.004025 7.94396 7.46457 5.21642 0.001130 -0.004137 -0.007370 9.05041 7.54380 3.82614 -0.000034 -0.008080 0.005334 7.29535 7.58132 3.55742 0.002911 0.001163 0.005657 3.39701 9.22568 2.72902 0.000389 0.004327 -0.000945 3.72669 8.74716 4.41231 -0.002480 0.001663 0.003102 4.86491 8.30648 3.12535 0.001303 -0.001826 0.000598 5.31926 11.67510 1.68330 0.000224 -0.002202 0.006564 3.22682 11.67282 4.54052 0.005545 -0.003674 0.000864 11.39314 11.17053 4.12524 -0.003532 0.004092 0.014091 10.86726 11.94847 6.39060 0.002888 -0.006713 -0.009133 14.29735 8.43359 6.27553 0.021192 0.051651 -0.008924 13.64006 9.13560 4.03403 0.024705 -0.014690 0.014877 10.38745 7.44549 6.73689 0.006630 -0.000879 -0.005206 12.51603 7.74419 7.93052 0.011931 -0.005948 -0.011421 9.50992 9.51475 8.45786 0.008949 -0.000569 -0.002270 10.93932 9.79284 9.28234 -0.015401 -0.006442 -0.016127 14.92194 11.37513 4.88814 -0.011885 0.040904 -0.009131 14.41005 11.51940 6.47810 -0.633707 0.116462 -0.428097 19.14205 12.82037 8.32570 -0.001659 -0.003286 -0.005286 20.28807 12.41309 7.04267 0.006717 0.016460 -0.000222 18.38248 12.52561 4.53880 0.009393 0.022784 -0.010386 16.37398 11.43621 8.32822 0.095119 0.062130 0.070249 15.70700 10.89664 6.76973 0.946252 -0.093336 0.414504 15.93589 12.63517 7.08374 0.054470 0.036832 0.026680 17.74559 16.54010 6.78670 -0.001747 -0.002568 -0.001738 17.82991 15.64182 8.32124 -0.001198 0.001145 0.004338 16.80611 15.04797 6.99927 -0.004540 0.005314 0.001226 19.30715 15.05516 4.33048 0.002042 0.003869 -0.006185 20.63448 16.05044 7.46095 0.000677 0.001393 -0.002180 19.33723 8.35911 5.00529 0.003706 0.008958 0.004338 20.16616 8.05271 7.27802 0.010073 0.009642 0.014689 15.79097 5.79189 5.89373 0.002568 0.015080 0.004210 16.79937 7.28959 4.20671 -0.005783 0.015382 -0.000150 15.77551 8.33847 8.41831 0.028496 -0.010010 0.053347 16.37448 5.96264 8.50118 0.011439 -0.005442 0.026772 18.14453 8.69751 9.85427 -0.003755 0.013978 0.017687 18.75738 7.14348 9.82617 0.022155 -0.012194 0.021601 18.83418 5.39965 4.17775 -0.009588 0.002949 0.003767 18.38227 4.42311 5.46021 -0.013034 0.012053 -0.014857 ----------------------------------------------------------------------------------- total drift: -0.042266 -0.024043 -0.001927 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9172933519 eV energy without entropy= -382.9570502174 energy(sigma->0) = -382.93054564 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.177 5 0.676 1.514 0.017 2.208 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.678 0.985 0.238 1.902 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.336 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.980 0.236 1.895 16 0.680 0.980 0.236 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.950 0.010 4.203 22 1.234 2.978 0.005 4.216 23 1.241 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.236 0.014 3.212 27 0.968 2.242 0.014 3.224 28 0.974 2.196 0.006 3.176 29 0.963 2.238 0.014 3.215 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 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 0.003 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 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 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.03 91.93 total amount of memory used by VASP MPI-rank0 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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): 700.069 User time (sec): 630.068 System time (sec): 70.001 Elapsed time (sec): 701.757 Maximum memory used (kb): 1304824. Average memory used (kb): N/A Minor page faults: 432561 Major page faults: 0 Voluntary context switches: 12359