vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 05:03:05 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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.648 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.553 0.582 0.495- 56 1.10 57 1.10 55 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.355- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.609 0.575 0.443- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.645 0.726 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.71 28 1.76 17 0.280 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.66 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.269- 41 0.97 8 1.67 21 0.605 0.583 0.334- 54 0.98 12 1.66 22 0.628 0.500 0.466- 14 1.64 12 1.64 23 0.640 0.714 0.334- 61 0.97 13 1.68 24 0.692 0.767 0.460- 62 0.97 13 1.67 25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.72 27 0.466 0.556 0.358- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76 29 0.603 0.385 0.649- 69 1.03 70 1.03 16 1.71 30 0.608 0.258 0.330- 72 1.01 71 1.01 15 1.73 31 0.202 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.543 0.152- 17 0.98 34 0.260 0.374 0.340- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.103 0.584 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.472 0.424 0.410- 10 1.50 45 0.449 0.456 0.259- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.521- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.569 0.317- 27 1.02 51 0.471 0.578 0.419- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.682 0.620 0.477- 4 1.10 54 0.617 0.625 0.311- 21 0.98 55 0.552 0.572 0.568- 5 1.10 56 0.533 0.542 0.464- 5 1.10 57 0.537 0.630 0.482- 5 1.10 58 0.596 0.826 0.460- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.648 0.752 0.296- 23 0.97 62 0.693 0.802 0.505- 24 0.97 63 0.649 0.417 0.342- 14 1.50 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.288- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.03 70 0.630 0.356 0.663- 29 1.03 71 0.633 0.269 0.286- 30 1.01 72 0.617 0.220 0.371- 30 1.01 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) 0.213135810 0.527271370 0.322666050 0.265040790 0.396989900 0.274064540 0.134890650 0.455950430 0.224045260 0.648017850 0.639055740 0.489801520 0.552600320 0.581549900 0.495478610 0.597200230 0.775751150 0.489740290 0.266986300 0.490162550 0.280913120 0.166446260 0.535657060 0.241743020 0.358353810 0.539516240 0.357110190 0.446647910 0.474502590 0.355400040 0.372712770 0.422199420 0.481771140 0.608662650 0.575268070 0.443455380 0.644909160 0.725530120 0.444850410 0.637991380 0.422104200 0.438499450 0.573091560 0.320660150 0.368099470 0.567849910 0.366667450 0.562819580 0.279596370 0.522873320 0.182915040 0.306897290 0.510730730 0.352026210 0.190819620 0.561720800 0.147455280 0.131053410 0.596594620 0.269056500 0.604516640 0.583430280 0.333696270 0.627733080 0.500074560 0.466254170 0.640437480 0.714480670 0.334438680 0.692462650 0.766884380 0.460393700 0.392843160 0.476249450 0.398523790 0.343635580 0.460094700 0.567144760 0.466093750 0.555836190 0.358073700 0.592621760 0.369950730 0.456557410 0.602952990 0.385317750 0.649108770 0.607963040 0.257746460 0.330312500 0.201510400 0.498673500 0.381149130 0.221017710 0.578110380 0.346763020 0.254174640 0.543442620 0.152264540 0.259854360 0.373906140 0.339824620 0.296744270 0.377916070 0.247305330 0.238255290 0.380017770 0.229294030 0.108369090 0.462284550 0.174003740 0.119313910 0.438323950 0.286271170 0.157225270 0.416049150 0.200441320 0.172270800 0.584744190 0.104351350 0.102674050 0.584207970 0.295021660 0.374778010 0.559447110 0.267286830 0.357357920 0.598326570 0.418262930 0.471699430 0.423631830 0.409576150 0.449386010 0.455771250 0.259374980 0.341314010 0.372999390 0.441273840 0.412358680 0.388068950 0.520632490 0.312046540 0.476645800 0.555892300 0.359620710 0.490649250 0.610868250 0.491819470 0.568508510 0.316561550 0.470897800 0.577525590 0.418673520 0.643239560 0.640165920 0.562701350 0.682096300 0.620479970 0.477464090 0.617360120 0.625109180 0.310708010 0.552334280 0.572429530 0.567758490 0.532616670 0.542149920 0.463782400 0.536971830 0.630172670 0.481904320 0.596420440 0.826162700 0.460290830 0.599245990 0.781307290 0.562678100 0.565115020 0.751634280 0.474576670 0.648488860 0.751808960 0.296363220 0.692764580 0.801791350 0.505270010 0.649464190 0.417166650 0.341586270 0.677210600 0.401870750 0.493290200 0.531286250 0.288846240 0.400975890 0.564875540 0.363669270 0.288486590 0.530655510 0.415895240 0.569776480 0.550762890 0.297026370 0.574748500 0.609630530 0.434255960 0.665010250 0.630361290 0.356056330 0.663251990 0.632515640 0.269065920 0.286296460 0.617409220 0.220166940 0.371380450 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) 0.21313581 0.52727137 0.32266605 0.26504079 0.39698990 0.27406454 0.13489065 0.45595043 0.22404526 0.64801785 0.63905574 0.48980152 0.55260032 0.58154990 0.49547861 0.59720023 0.77575115 0.48974029 0.26698630 0.49016255 0.28091312 0.16644626 0.53565706 0.24174302 0.35835381 0.53951624 0.35711019 0.44664791 0.47450259 0.35540004 0.37271277 0.42219942 0.48177114 0.60866265 0.57526807 0.44345538 0.64490916 0.72553012 0.44485041 0.63799138 0.42210420 0.43849945 0.57309156 0.32066015 0.36809947 0.56784991 0.36666745 0.56281958 0.27959637 0.52287332 0.18291504 0.30689729 0.51073073 0.35202621 0.19081962 0.56172080 0.14745528 0.13105341 0.59659462 0.26905650 0.60451664 0.58343028 0.33369627 0.62773308 0.50007456 0.46625417 0.64043748 0.71448067 0.33443868 0.69246265 0.76688438 0.46039370 0.39284316 0.47624945 0.39852379 0.34363558 0.46009470 0.56714476 0.46609375 0.55583619 0.35807370 0.59262176 0.36995073 0.45655741 0.60295299 0.38531775 0.64910877 0.60796304 0.25774646 0.33031250 0.20151040 0.49867350 0.38114913 0.22101771 0.57811038 0.34676302 0.25417464 0.54344262 0.15226454 0.25985436 0.37390614 0.33982462 0.29674427 0.37791607 0.24730533 0.23825529 0.38001777 0.22929403 0.10836909 0.46228455 0.17400374 0.11931391 0.43832395 0.28627117 0.15722527 0.41604915 0.20044132 0.17227080 0.58474419 0.10435135 0.10267405 0.58420797 0.29502166 0.37477801 0.55944711 0.26728683 0.35735792 0.59832657 0.41826293 0.47169943 0.42363183 0.40957615 0.44938601 0.45577125 0.25937498 0.34131401 0.37299939 0.44127384 0.41235868 0.38806895 0.52063249 0.31204654 0.47664580 0.55589230 0.35962071 0.49064925 0.61086825 0.49181947 0.56850851 0.31656155 0.47089780 0.57752559 0.41867352 0.64323956 0.64016592 0.56270135 0.68209630 0.62047997 0.47746409 0.61736012 0.62510918 0.31070801 0.55233428 0.57242953 0.56775849 0.53261667 0.54214992 0.46378240 0.53697183 0.63017267 0.48190432 0.59642044 0.82616270 0.46029083 0.59924599 0.78130729 0.56267810 0.56511502 0.75163428 0.47457667 0.64848886 0.75180896 0.29636322 0.69276458 0.80179135 0.50527001 0.64946419 0.41716665 0.34158627 0.67721060 0.40187075 0.49329020 0.53128625 0.28884624 0.40097589 0.56487554 0.36366927 0.28848659 0.53065551 0.41589524 0.56977648 0.55076289 0.29702637 0.57474850 0.60963053 0.43425596 0.66501025 0.63036129 0.35605633 0.66325199 0.63251564 0.26906592 0.28629646 0.61740922 0.22016694 0.37138045 position of ions in cartesian coordinates (Angst): 6.39407430 10.54542740 4.83999075 7.95122370 7.93979800 4.11096810 4.04671950 9.11900860 3.36067890 19.44053550 12.78111480 7.34702280 16.57800960 11.63099800 7.43217915 17.91600690 15.51502300 7.34610435 8.00958900 9.80325100 4.21369680 4.99338780 10.71314120 3.62614530 10.75061430 10.79032480 5.35665285 13.39943730 9.49005180 5.33100060 11.18138310 8.44398840 7.22656710 18.25987950 11.50536140 6.65183070 19.34727480 14.51060240 6.67275615 19.13974140 8.44208400 6.57749175 17.19274680 6.41320300 5.52149205 17.03549730 7.33334900 8.44229370 8.38789110 10.45746640 2.74372560 9.20691870 10.21461460 5.28039315 5.72458860 11.23441600 2.21182920 3.93160230 11.93189240 4.03584750 18.13549920 11.66860560 5.00544405 18.83199240 10.00149120 6.99381255 19.21312440 14.28961340 5.01658020 20.77387950 15.33768760 6.90590550 11.78529480 9.52498900 5.97785685 10.30906740 9.20189400 8.50717140 13.98281250 11.11672380 5.37110550 17.77865280 7.39901460 6.84836115 18.08858970 7.70635500 9.73663155 18.23889120 5.15492920 4.95468750 6.04531200 9.97347000 5.71723695 6.63053130 11.56220760 5.20144530 7.62523920 10.86885240 2.28396810 7.79563080 7.47812280 5.09736930 8.90232810 7.55832140 3.70957995 7.14765870 7.60035540 3.43941045 3.25107270 9.24569100 2.61005610 3.57941730 8.76647900 4.29406755 4.71675810 8.32098300 3.00661980 5.16812400 11.69488380 1.56527025 3.08022150 11.68415940 4.42532490 11.24334030 11.18894220 4.00930245 10.72073760 11.96653140 6.27394395 14.15098290 8.47263660 6.14364225 13.48158030 9.11542500 3.89062470 10.23942030 7.45998780 6.61910760 12.37076040 7.76137900 7.80948735 9.36139620 9.53291600 8.33838450 10.78862130 9.81298500 9.16302375 14.75458410 11.37017020 4.74842325 14.12693400 11.55051180 6.28010280 19.29718680 12.80331840 8.44052025 20.46288900 12.40959940 7.16196135 18.52080360 12.50218360 4.66062015 16.57002840 11.44859060 8.51637735 15.97850010 10.84299840 6.95673600 16.10915490 12.60345340 7.22856480 17.89261320 16.52325400 6.90436245 17.97737970 15.62614580 8.44017150 16.95345060 15.03268560 7.11865005 19.45466580 15.03617920 4.44544830 20.78293740 16.03582700 7.57905015 19.48392570 8.34333300 5.12379405 20.31631800 8.03741500 7.39935300 15.93858750 5.77692480 6.01463835 16.94626620 7.27338540 4.32729885 15.91966530 8.31790480 8.54664720 16.52288670 5.94052740 8.62122750 18.28891590 8.68511920 9.97515375 18.91083870 7.12112660 9.94877985 18.97546920 5.38131840 4.29444690 18.52227660 4.40333880 5.57070675 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2384 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) : 0.1449615E+04 (-0.4421198E+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 = 14618.99023186 -Hartree energ DENC = -20136.37380764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03694981 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01649426 eigenvalues EBANDS = -1102.90442888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.61539159 eV energy without entropy = 1449.59889733 energy(sigma->0) = 1449.60989351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217835E+04 (-0.1142175E+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 = 14618.99023186 -Hartree energ DENC = -20136.37380764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03694981 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06065385 eigenvalues EBANDS = -2320.78396193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.78001813 eV energy without entropy = 231.71936428 energy(sigma->0) = 231.75980018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5930844E+03 (-0.5898755E+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 = 14618.99023186 -Hartree energ DENC = -20136.37380764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03694981 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02332760 eigenvalues EBANDS = -2913.83100330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.30434949 eV energy without entropy = -361.32767709 energy(sigma->0) = -361.31212536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7186232E+02 (-0.7160910E+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 = 14618.99023186 -Hartree energ DENC = -20136.37380764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03694981 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03919577 eigenvalues EBANDS = -2985.70919121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.16666924 eV energy without entropy = -433.20586500 energy(sigma->0) = -433.17973449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1640333E+01 (-0.1637698E+01) number of electron 184.0000126 magnetization augmentation part 8.2780495 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42590E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20136.37380764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03694981 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03958764 eigenvalues EBANDS = -2987.34991649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80700264 eV energy without entropy = -434.84659028 energy(sigma->0) = -434.82019852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583079E+02 (-0.1471085E+02) number of electron 184.0000105 magnetization augmentation part 6.3873129 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20564.54719507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.29155748 PAW double counting = 10133.81662775 -9988.32180847 entropy T*S EENTRO = 0.04626452 eigenvalues EBANDS = -2533.49359615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97621250 eV energy without entropy = -389.02247701 energy(sigma->0) = -388.99163400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3450907E+01 (-0.1336183E+01) number of electron 184.0000104 magnetization augmentation part 6.0959261 magnetization Broyden mixing: rms(total) = 0.10380E+01 rms(broyden)= 0.10377E+01 rms(prec ) = 0.10630E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20707.60732109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.48901258 PAW double counting = 15045.96192581 -14901.19244240 entropy T*S EENTRO = 0.02579001 eigenvalues EBANDS = -2394.43420828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52530592 eV energy without entropy = -385.55109593 energy(sigma->0) = -385.53390259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1473516E+01 (-0.1900662E+00) number of electron 184.0000106 magnetization augmentation part 6.1903598 magnetization Broyden mixing: rms(total) = 0.42977E+00 rms(broyden)= 0.42970E+00 rms(prec ) = 0.44916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 2.2516 1.0688 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20781.15087747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.46257876 PAW double counting = 17272.54116537 -17127.98167432 entropy T*S EENTRO = 0.05154605 eigenvalues EBANDS = -2323.20646546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05178961 eV energy without entropy = -384.10333567 energy(sigma->0) = -384.06897163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5290424E+00 (-0.9743924E-01) number of electron 184.0000106 magnetization augmentation part 6.1650075 magnetization Broyden mixing: rms(total) = 0.10904E+00 rms(broyden)= 0.10888E+00 rms(prec ) = 0.12950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 2.3344 1.0643 1.0643 0.8259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20863.30162251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53149803 PAW double counting = 18924.95588337 -18780.69476954 entropy T*S EENTRO = 0.02925613 eigenvalues EBANDS = -2244.27493018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52274725 eV energy without entropy = -383.55200338 energy(sigma->0) = -383.53249930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7340567E-01 (-0.1515617E-01) number of electron 184.0000105 magnetization augmentation part 6.1552667 magnetization Broyden mixing: rms(total) = 0.86950E-01 rms(broyden)= 0.86884E-01 rms(prec ) = 0.10380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 2.3011 1.1790 0.8458 0.8557 0.8557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20883.95947419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15917659 PAW double counting = 19052.62085444 -18908.34575664 entropy T*S EENTRO = 0.04323964 eigenvalues EBANDS = -2224.19931888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44934158 eV energy without entropy = -383.49258122 energy(sigma->0) = -383.46375480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3046054E-01 (-0.6921225E-02) number of electron 184.0000106 magnetization augmentation part 6.1497749 magnetization Broyden mixing: rms(total) = 0.66107E-01 rms(broyden)= 0.66041E-01 rms(prec ) = 0.82616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 2.2089 1.5255 1.0846 1.0846 0.8073 0.5311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20893.71334520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31204892 PAW double counting = 19038.38311861 -18894.06680654 entropy T*S EENTRO = 0.05080069 eigenvalues EBANDS = -2214.61663498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41888104 eV energy without entropy = -383.46968174 energy(sigma->0) = -383.43581461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1285442E-01 (-0.1578834E-01) number of electron 184.0000106 magnetization augmentation part 6.1514232 magnetization Broyden mixing: rms(total) = 0.10041E+00 rms(broyden)= 0.10020E+00 rms(prec ) = 0.11491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 2.0605 2.0605 1.0787 1.0787 0.6233 0.6233 0.5349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20908.66288315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53975916 PAW double counting = 19017.11547801 -18872.74170639 entropy T*S EENTRO = 0.05450976 eigenvalues EBANDS = -2199.94312146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40602662 eV energy without entropy = -383.46053638 energy(sigma->0) = -383.42419654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1829727E-01 (-0.2018856E-01) number of electron 184.0000106 magnetization augmentation part 6.1519380 magnetization Broyden mixing: rms(total) = 0.52652E-01 rms(broyden)= 0.52232E-01 rms(prec ) = 0.66253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1660 2.3307 2.3307 1.0957 1.0957 0.7766 0.7766 0.4610 0.4610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20917.47639523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69014555 PAW double counting = 19012.30857846 -18867.91489876 entropy T*S EENTRO = 0.05410830 eigenvalues EBANDS = -2191.28120512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38772935 eV energy without entropy = -383.44183765 energy(sigma->0) = -383.40576545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9449826E-02 (-0.1953617E-02) number of electron 184.0000106 magnetization augmentation part 6.1475290 magnetization Broyden mixing: rms(total) = 0.44437E-01 rms(broyden)= 0.44289E-01 rms(prec ) = 0.53872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 2.5670 2.5670 1.1172 1.1172 0.9684 0.5693 0.5693 0.5322 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20932.30242548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94277319 PAW double counting = 19012.54535391 -18868.12468527 entropy T*S EENTRO = 0.04868737 eigenvalues EBANDS = -2176.71992069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37827952 eV energy without entropy = -383.42696689 energy(sigma->0) = -383.39450864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3148893E-03 (-0.2428128E-02) number of electron 184.0000106 magnetization augmentation part 6.1453826 magnetization Broyden mixing: rms(total) = 0.62023E-01 rms(broyden)= 0.61891E-01 rms(prec ) = 0.71320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 2.9611 2.5729 1.1278 1.1278 1.0561 0.7013 0.7013 0.5259 0.3839 0.3839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20941.21156321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06838456 PAW double counting = 19001.89517029 -18857.45573357 entropy T*S EENTRO = 0.05251091 eigenvalues EBANDS = -2167.95930084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37859441 eV energy without entropy = -383.43110532 energy(sigma->0) = -383.39609805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.6614319E-03 (-0.4040810E-02) number of electron 184.0000106 magnetization augmentation part 6.1452673 magnetization Broyden mixing: rms(total) = 0.16538E-01 rms(broyden)= 0.16232E-01 rms(prec ) = 0.22844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 3.2596 2.5286 1.1604 1.1604 1.0227 0.9055 0.9055 0.5879 0.5879 0.3908 0.3908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20950.97746793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18240535 PAW double counting = 18985.99163478 -18841.54052429 entropy T*S EENTRO = 0.05037136 eigenvalues EBANDS = -2158.31628970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37793298 eV energy without entropy = -383.42830434 energy(sigma->0) = -383.39472343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1043764E-01 (-0.5770866E-03) number of electron 184.0000105 magnetization augmentation part 6.1446870 magnetization Broyden mixing: rms(total) = 0.17147E-01 rms(broyden)= 0.17094E-01 rms(prec ) = 0.21360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 3.8638 2.4880 1.8424 1.1113 1.1113 0.8905 0.8905 0.9084 0.5352 0.5352 0.3808 0.3808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20958.96485335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24598685 PAW double counting = 18973.32552412 -18828.86885009 entropy T*S EENTRO = 0.05009689 eigenvalues EBANDS = -2150.40821249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38837062 eV energy without entropy = -383.43846751 energy(sigma->0) = -383.40506959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1041762E-01 (-0.2874700E-03) number of electron 184.0000105 magnetization augmentation part 6.1444935 magnetization Broyden mixing: rms(total) = 0.94697E-02 rms(broyden)= 0.94505E-02 rms(prec ) = 0.12293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 4.8756 2.4368 2.4368 1.2658 1.0953 1.0953 0.8310 0.8310 0.7905 0.5373 0.5373 0.3829 0.3829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20967.28468340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29894474 PAW double counting = 18960.00286973 -18815.54197339 entropy T*S EENTRO = 0.05030382 eigenvalues EBANDS = -2142.15618719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39878824 eV energy without entropy = -383.44909205 energy(sigma->0) = -383.41555618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9321143E-02 (-0.2666038E-03) number of electron 184.0000105 magnetization augmentation part 6.1447443 magnetization Broyden mixing: rms(total) = 0.89745E-02 rms(broyden)= 0.89251E-02 rms(prec ) = 0.10523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 5.5504 2.5854 2.5087 1.2539 1.1582 1.1582 0.8958 0.8958 0.7830 0.7830 0.5402 0.5402 0.3832 0.3832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20972.55721621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32473031 PAW double counting = 18957.06340860 -18812.60150383 entropy T*S EENTRO = 0.05080774 eigenvalues EBANDS = -2136.92027344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40810938 eV energy without entropy = -383.45891712 energy(sigma->0) = -383.42504529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7328730E-02 (-0.6301328E-04) number of electron 184.0000105 magnetization augmentation part 6.1444632 magnetization Broyden mixing: rms(total) = 0.66835E-02 rms(broyden)= 0.66820E-02 rms(prec ) = 0.76762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 5.8025 2.6395 2.6395 1.4363 1.4363 1.1200 0.9688 0.9688 0.7931 0.7931 0.8296 0.5365 0.5365 0.3833 0.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20974.53466007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32302056 PAW double counting = 18960.34726771 -18815.88539037 entropy T*S EENTRO = 0.05063148 eigenvalues EBANDS = -2134.94824487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41543811 eV energy without entropy = -383.46606959 energy(sigma->0) = -383.43231527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6235150E-02 (-0.3759870E-04) number of electron 184.0000105 magnetization augmentation part 6.1443254 magnetization Broyden mixing: rms(total) = 0.41095E-02 rms(broyden)= 0.40995E-02 rms(prec ) = 0.47517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 6.5967 3.1413 2.3998 1.8542 1.4260 1.2190 0.9793 0.9793 0.8199 0.8199 0.8183 0.8183 0.5386 0.5386 0.3833 0.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20975.44592617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31668326 PAW double counting = 18968.26276987 -18823.80073774 entropy T*S EENTRO = 0.05043917 eigenvalues EBANDS = -2134.03683909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42167326 eV energy without entropy = -383.47211243 energy(sigma->0) = -383.43848632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3580251E-02 (-0.1805223E-04) number of electron 184.0000105 magnetization augmentation part 6.1442610 magnetization Broyden mixing: rms(total) = 0.17225E-02 rms(broyden)= 0.17078E-02 rms(prec ) = 0.21651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 7.1191 3.4766 2.3983 2.3983 1.2282 1.2282 1.0480 1.0480 0.8448 0.8448 0.8503 0.8503 0.8495 0.5384 0.5384 0.3833 0.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.07259304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30930573 PAW double counting = 18969.62385102 -18825.16096696 entropy T*S EENTRO = 0.05043959 eigenvalues EBANDS = -2133.40722731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42525351 eV energy without entropy = -383.47569310 energy(sigma->0) = -383.44206671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2404446E-02 (-0.1133028E-04) number of electron 184.0000105 magnetization augmentation part 6.1442549 magnetization Broyden mixing: rms(total) = 0.21106E-02 rms(broyden)= 0.21068E-02 rms(prec ) = 0.24040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 7.3843 3.7807 2.4612 2.4612 1.2360 1.2360 1.0806 1.0806 1.0193 0.9497 0.9497 0.8362 0.8362 0.7599 0.5383 0.5383 0.3833 0.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.33447436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30435567 PAW double counting = 18970.23435997 -18825.77115873 entropy T*S EENTRO = 0.05049159 eigenvalues EBANDS = -2133.14316954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42765796 eV energy without entropy = -383.47814955 energy(sigma->0) = -383.44448849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1339999E-02 (-0.6050830E-05) number of electron 184.0000105 magnetization augmentation part 6.1441339 magnetization Broyden mixing: rms(total) = 0.10192E-02 rms(broyden)= 0.10164E-02 rms(prec ) = 0.11975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5843 7.7530 4.1183 2.4626 2.4626 1.8903 1.2891 1.0203 1.0203 0.9415 0.9415 0.8482 0.8482 0.9141 0.9141 0.8338 0.5384 0.5384 0.3833 0.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.49835567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30436411 PAW double counting = 18970.53252262 -18826.06978105 entropy T*S EENTRO = 0.05053602 eigenvalues EBANDS = -2132.98022145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42899796 eV energy without entropy = -383.47953398 energy(sigma->0) = -383.44584330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7621774E-03 (-0.2547341E-05) number of electron 184.0000105 magnetization augmentation part 6.1441333 magnetization Broyden mixing: rms(total) = 0.76820E-03 rms(broyden)= 0.76511E-03 rms(prec ) = 0.91610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6491 8.1081 4.7511 2.5899 2.5899 1.9011 1.4123 1.2043 1.2043 1.1936 1.0066 1.0066 0.8352 0.8352 0.8467 0.8467 0.8072 0.5383 0.5383 0.3833 0.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.57518434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30287743 PAW double counting = 18969.72376824 -18825.26115205 entropy T*S EENTRO = 0.05053093 eigenvalues EBANDS = -2132.90253779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42976013 eV energy without entropy = -383.48029107 energy(sigma->0) = -383.44660378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5017918E-03 (-0.2507784E-05) number of electron 184.0000105 magnetization augmentation part 6.1441636 magnetization Broyden mixing: rms(total) = 0.65283E-03 rms(broyden)= 0.64942E-03 rms(prec ) = 0.74728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6581 8.3209 5.0919 2.6606 2.6055 1.9921 1.4566 1.3575 1.1874 1.1874 0.9452 0.9452 0.9647 0.9647 0.8434 0.8434 0.8049 0.8049 0.5383 0.5383 0.3833 0.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.61408455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30216380 PAW double counting = 18969.57675702 -18825.11402174 entropy T*S EENTRO = 0.05045677 eigenvalues EBANDS = -2132.86347068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43026193 eV energy without entropy = -383.48071869 energy(sigma->0) = -383.44708085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1663201E-03 (-0.6778172E-06) number of electron 184.0000105 magnetization augmentation part 6.1441869 magnetization Broyden mixing: rms(total) = 0.34329E-03 rms(broyden)= 0.34259E-03 rms(prec ) = 0.38918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6562 8.3359 5.3145 2.7149 2.6526 2.0610 1.2866 1.2866 1.3732 1.3732 1.1073 1.0595 1.0595 0.3833 0.3833 0.5383 0.5383 0.8382 0.8382 0.8443 0.8443 0.8022 0.8022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.63498679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30210382 PAW double counting = 18969.50147163 -18825.03875462 entropy T*S EENTRO = 0.05048073 eigenvalues EBANDS = -2132.84268048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43042825 eV energy without entropy = -383.48090898 energy(sigma->0) = -383.44725516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8171462E-04 (-0.2657176E-06) number of electron 184.0000105 magnetization augmentation part 6.1441705 magnetization Broyden mixing: rms(total) = 0.22785E-03 rms(broyden)= 0.22716E-03 rms(prec ) = 0.26932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6887 8.4250 5.5696 2.9249 2.6742 2.0679 2.0679 1.4633 1.4633 0.3833 0.3833 0.5383 0.5383 1.1581 1.1581 0.8434 0.8434 0.9010 0.9010 0.9633 0.9633 0.9760 0.8167 0.8167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.64787877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30232281 PAW double counting = 18969.45048865 -18824.98785864 entropy T*S EENTRO = 0.05049787 eigenvalues EBANDS = -2132.83001933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43050996 eV energy without entropy = -383.48100784 energy(sigma->0) = -383.44734259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7828198E-04 (-0.3343826E-06) number of electron 184.0000105 magnetization augmentation part 6.1441421 magnetization Broyden mixing: rms(total) = 0.26271E-03 rms(broyden)= 0.26246E-03 rms(prec ) = 0.28886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7055 8.5831 5.9832 3.3803 2.4539 2.2495 2.2495 1.3351 1.3351 1.2086 1.2086 0.3833 0.3833 0.5383 0.5383 1.0978 1.0624 1.0624 0.8448 0.8448 0.8721 0.8721 0.8205 0.8205 0.8031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.66388894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30244767 PAW double counting = 18969.34101572 -18824.87840316 entropy T*S EENTRO = 0.05050445 eigenvalues EBANDS = -2132.81420143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43058824 eV energy without entropy = -383.48109269 energy(sigma->0) = -383.44742306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1937606E-04 (-0.9382691E-07) number of electron 184.0000105 magnetization augmentation part 6.1441463 magnetization Broyden mixing: rms(total) = 0.15486E-03 rms(broyden)= 0.15479E-03 rms(prec ) = 0.17401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 8.6342 6.1283 3.4952 2.5125 2.5125 2.1766 1.5788 1.5788 1.2462 1.2462 0.3833 0.3833 0.5383 0.5383 1.1335 0.8480 0.8480 0.8740 0.8740 0.9951 0.9951 0.9401 0.9401 0.8159 0.8159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.66325861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30218530 PAW double counting = 18969.27518456 -18824.81251500 entropy T*S EENTRO = 0.05049646 eigenvalues EBANDS = -2132.81463777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43060762 eV energy without entropy = -383.48110408 energy(sigma->0) = -383.44743977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2155940E-04 (-0.1635323E-06) number of electron 184.0000105 magnetization augmentation part 6.1441917 magnetization Broyden mixing: rms(total) = 0.14346E-03 rms(broyden)= 0.14313E-03 rms(prec ) = 0.15264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7117 8.7105 6.3490 3.8937 2.7008 2.4803 2.0468 1.2157 1.2157 1.3178 1.3178 1.3293 1.1280 1.1280 0.3833 0.3833 0.5383 0.5383 0.8435 0.8435 0.9254 0.9254 0.8794 0.8794 0.9243 0.8027 0.8027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.66422151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30195724 PAW double counting = 18969.26651275 -18824.80379569 entropy T*S EENTRO = 0.05049061 eigenvalues EBANDS = -2132.81351004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43062918 eV energy without entropy = -383.48111979 energy(sigma->0) = -383.44745938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9122094E-05 (-0.4652886E-07) number of electron 184.0000105 magnetization augmentation part 6.1441917 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.99023186 -Hartree energ DENC = -20976.67256914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30221664 PAW double counting = 18969.27330598 -18824.81065577 entropy T*S EENTRO = 0.05049460 eigenvalues EBANDS = -2132.80536805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43063830 eV energy without entropy = -383.48113290 energy(sigma->0) = -383.44746983 -------------------------------------------------------------------------------------------------------- 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 -57.5733 2 -57.4135 3 -57.9602 4 -57.6515 5 -57.5482 6 -58.0403 7 -93.0540 8 -93.5098 9 -93.0139 10 -92.7537 11 -92.7679 12 -93.1648 13 -93.5927 14 -93.1443 15 -92.8196 16 -92.7718 17 -79.3612 18 -79.6835 19 -80.4232 20 -80.2331 21 -79.5384 22 -79.8326 23 -80.5100 24 -80.3118 25 -71.9610 26 -72.2276 27 -72.1983 28 -71.9420 29 -72.1816 30 -72.3166 31 -41.6929 32 -41.5977 33 -43.4010 34 -41.2106 35 -41.1675 36 -41.2697 37 -41.7550 38 -41.7911 39 -41.7257 40 -44.7564 41 -44.6862 42 -39.7053 43 -39.7157 44 -39.6700 45 -39.7574 46 -39.7061 47 -39.7934 48 -42.9153 49 -42.9486 50 -42.8007 51 -42.9182 52 -41.8004 53 -41.7062 54 -43.5648 55 -41.4112 56 -41.3717 57 -41.5197 58 -41.8329 59 -41.8596 60 -41.8060 61 -44.8287 62 -44.7444 63 -39.9107 64 -39.8432 65 -39.8376 66 -39.8049 67 -39.7333 68 -39.7600 69 -42.8318 70 -42.7987 71 -43.0523 72 -43.0974 E-fermi : -5.1886 XC(G=0): -1.0292 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0747 2.00000 2 -25.0005 2.00000 3 -24.5303 2.00000 4 -24.4431 2.00000 5 -24.1806 2.00000 6 -24.0438 2.00000 7 -23.6700 2.00000 8 -23.5141 2.00000 9 -20.5230 2.00000 10 -20.5200 2.00000 11 -20.3239 2.00000 12 -20.3047 2.00000 13 -19.5464 2.00000 14 -19.5206 2.00000 15 -17.3249 2.00000 16 -17.2201 2.00000 17 -16.8495 2.00000 18 -16.6917 2.00000 19 -16.4347 2.00000 20 -16.2675 2.00000 21 -13.7296 2.00000 22 -13.5848 2.00000 23 -13.3886 2.00000 24 -13.2070 2.00000 25 -12.7970 2.00000 26 -12.7584 2.00000 27 -12.5715 2.00000 28 -12.5046 2.00000 29 -12.2703 2.00000 30 -12.1053 2.00000 31 -11.7181 2.00000 32 -11.5915 2.00000 33 -11.4684 2.00000 34 -11.3381 2.00000 35 -11.2317 2.00000 36 -11.2297 2.00000 37 -10.5740 2.00000 38 -10.5110 2.00000 39 -10.2748 2.00000 40 -10.1679 2.00000 41 -10.0364 2.00000 42 -9.9178 2.00000 43 -9.8727 2.00000 44 -9.7754 2.00000 45 -9.6640 2.00000 46 -9.6540 2.00000 47 -9.5482 2.00000 48 -9.5126 2.00000 49 -9.4243 2.00000 50 -9.3872 2.00000 51 -9.3153 2.00000 52 -9.2344 2.00000 53 -9.1475 2.00000 54 -9.0863 2.00000 55 -9.0713 2.00000 56 -8.9189 2.00000 57 -8.8305 2.00000 58 -8.6969 2.00000 59 -8.6467 2.00000 60 -8.6255 2.00000 61 -8.4843 2.00000 62 -8.4342 2.00000 63 -8.2135 2.00000 64 -8.1721 2.00000 65 -8.1290 2.00000 66 -8.0568 2.00000 67 -7.9175 2.00000 68 -7.9087 2.00000 69 -7.8702 2.00000 70 -7.7793 2.00000 71 -7.5300 2.00000 72 -7.4581 2.00000 73 -7.4420 2.00000 74 -7.3430 2.00000 75 -7.1925 2.00000 76 -7.1113 2.00000 77 -7.0626 2.00000 78 -7.0235 2.00000 79 -6.8850 2.00000 80 -6.8293 2.00000 81 -6.7897 2.00000 82 -6.7087 2.00000 83 -6.7060 2.00000 84 -6.5456 2.00000 85 -6.1082 2.00000 86 -6.0542 2.00000 87 -5.9288 2.00000 88 -5.8700 2.00002 89 -5.4048 2.06322 90 -5.3947 2.05600 91 -5.3501 1.98381 92 -5.3224 1.89695 93 -0.8369 -0.00000 94 -0.7560 -0.00000 95 -0.3858 -0.00000 96 -0.3011 -0.00000 97 -0.1963 -0.00000 98 -0.1109 -0.00000 99 -0.0402 -0.00000 100 -0.0052 -0.00000 101 0.1559 0.00000 102 0.2507 0.00000 103 0.2801 0.00000 104 0.3452 0.00000 105 0.3892 0.00000 106 0.4064 0.00000 107 0.5205 0.00000 108 0.5402 0.00000 109 0.5660 0.00000 110 0.6214 0.00000 111 0.6534 0.00000 112 0.6737 0.00000 113 0.6844 0.00000 114 0.7079 0.00000 115 0.7573 0.00000 116 0.7858 0.00000 117 0.8089 0.00000 118 0.8241 0.00000 119 0.8439 0.00000 120 0.8649 0.00000 121 0.9116 0.00000 122 0.9195 0.00000 123 0.9484 0.00000 124 1.0577 0.00000 125 1.0768 0.00000 126 1.0847 0.00000 127 1.0958 0.00000 128 1.1233 0.00000 129 1.1657 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 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.010 -0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003 0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.638 total augmentation occupancy for first ion, spin component: 1 7.250 -3.072 0.100 0.201 -0.037 0.015 0.031 -0.006 -3.072 1.329 -0.075 -0.158 0.036 -0.008 -0.017 0.004 0.100 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005 0.201 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -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 4940.02093 4147.25964 5531.69697 659.94099 -460.38193 1314.76484 Hartree 6913.29477 6280.33598 7783.04911 563.87181 -390.90328 1270.59700 E(xc) -723.87953 -724.20686 -724.00489 0.25006 -0.30354 -0.07454 Local -13843.69450-12417.56926-15282.98798 -1216.75503 830.22895 -2588.13939 n-local -65.04573 -62.35103 -64.18804 -0.22219 0.11693 -1.57640 augment 10.88343 10.19076 10.03740 -0.35123 1.42183 -0.01923 Kinetic 2746.14612 2742.47207 2722.74194 -5.85124 19.91000 5.25308 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5117521 -11.1059536 -10.8927337 0.8831645 0.0889504 0.8053489 in kB -1.6932793 -1.9770786 -1.9391212 0.1572207 0.0158349 0.1433680 external PRESSURE = -1.8698264 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 ----------------------------------------------------------------------------------------------- 0.994E+02 -.313E+02 -.106E+03 -.983E+02 0.299E+02 0.103E+03 -.116E+01 0.135E+01 0.327E+01 -.272E-04 -.390E-04 0.496E-04 0.585E+02 0.183E+03 0.276E+02 -.582E+02 -.180E+03 -.273E+02 -.326E+00 -.303E+01 -.285E+00 0.460E-04 -.640E-04 -.414E-04 0.155E+03 0.112E+03 0.250E+02 -.153E+03 -.110E+03 -.247E+02 -.168E+01 -.258E+01 -.249E+00 0.916E-05 0.243E-04 0.137E-04 -.135E+03 -.311E+02 -.104E+03 0.133E+03 0.313E+02 0.101E+03 0.256E+01 -.305E+00 0.260E+01 -.667E-04 -.201E-04 -.286E-04 0.683E+02 -.645E+02 -.102E+03 -.654E+02 0.641E+02 0.101E+03 -.292E+01 0.230E+00 0.947E+00 -.668E-04 -.941E-05 -.130E-04 0.522E+02 -.151E+03 -.631E+02 -.500E+02 0.150E+03 0.619E+02 -.217E+01 0.166E+01 0.122E+01 -.191E-04 -.114E-03 0.969E-04 0.850E+02 0.549E+02 -.118E+01 -.872E+02 -.567E+02 -.389E+00 0.226E+01 0.182E+01 0.161E+01 -.818E-04 -.816E-04 -.207E-03 0.117E+03 0.232E+02 -.211E+02 -.118E+03 -.261E+02 0.228E+02 0.147E+00 0.285E+01 -.169E+01 0.295E-05 -.189E-04 0.621E-04 -.197E+02 -.160E+03 0.253E+02 0.213E+02 0.162E+03 -.267E+02 -.154E+01 -.233E+01 0.131E+01 0.382E-03 0.805E-04 -.203E-04 -.463E+02 0.997E+02 0.777E+02 0.478E+02 -.100E+03 -.784E+02 -.146E+01 0.376E+00 0.809E+00 0.902E-04 0.787E-04 -.266E-04 0.189E+02 0.163E+03 -.781E+02 -.190E+02 -.165E+03 0.793E+02 0.198E+00 0.217E+01 -.132E+01 0.125E-03 -.143E-04 -.854E-04 -.436E+02 -.516E+02 -.462E+02 0.418E+02 0.545E+02 0.472E+02 0.185E+01 -.294E+01 -.107E+01 -.744E-04 0.339E-04 -.907E-04 -.423E+02 -.907E+02 -.553E+02 0.404E+02 0.903E+02 0.580E+02 0.186E+01 0.417E+00 -.265E+01 -.644E-04 -.126E-03 -.256E-04 -.211E+03 0.103E+03 0.510E+02 0.213E+03 -.105E+03 -.524E+02 -.202E+01 0.220E+01 0.145E+01 0.351E-05 -.176E-03 -.133E-03 0.502E+02 0.103E+03 0.893E+02 -.521E+02 -.103E+03 -.909E+02 0.192E+01 0.330E+00 0.152E+01 0.680E-04 -.104E-04 0.758E-05 0.729E+02 0.113E+03 -.101E+03 -.741E+02 -.113E+03 0.103E+03 0.110E+01 0.665E-02 -.227E+01 -.120E-03 -.581E-04 -.359E-03 -.834E+02 -.633E+02 0.262E+03 0.119E+03 0.601E+02 -.273E+03 -.359E+02 0.315E+01 0.106E+02 0.174E-03 -.918E-04 -.149E-03 0.797E+02 -.566E+02 -.104E+03 -.868E+02 0.539E+02 0.122E+03 0.698E+01 0.277E+01 -.176E+02 0.114E-03 -.240E-04 -.929E-04 0.659E+02 -.112E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.339E+02 0.861E+01 -.165E+01 0.209E-04 -.121E-03 -.122E-03 0.235E+03 -.228E+03 -.525E+02 -.219E+03 0.261E+03 0.441E+02 -.159E+02 -.332E+02 0.842E+01 -.121E-04 -.132E-03 0.157E-03 -.317E+02 0.184E+02 0.293E+03 0.150E+02 -.467E+02 -.310E+03 0.166E+02 0.284E+02 0.178E+02 -.351E-04 -.891E-04 -.258E-03 -.213E+03 0.474E+02 -.812E+02 0.218E+03 -.459E+02 0.956E+02 -.513E+01 -.144E+01 -.143E+02 -.442E-04 -.212E-03 -.190E-03 -.865E+02 -.120E+03 0.252E+03 0.756E+02 0.869E+02 -.257E+03 0.109E+02 0.328E+02 0.553E+01 -.279E-04 -.184E-03 -.216E-03 -.311E+03 -.173E+03 -.268E+02 0.337E+03 0.160E+03 0.341E+01 -.265E+02 0.138E+02 0.234E+02 -.134E-03 -.109E-03 0.673E-04 -.111E+01 0.528E+02 -.946E+01 0.863E+00 -.544E+02 0.102E+02 0.184E+00 0.153E+01 -.724E+00 0.256E-03 0.245E-04 -.128E-03 0.990E+02 0.416E+02 -.204E+03 -.980E+02 -.570E+02 0.207E+03 -.108E+01 0.153E+02 -.331E+01 0.563E-04 0.887E-04 0.258E-04 0.186E+02 -.127E+03 0.791E+02 -.340E+02 0.129E+03 -.861E+02 0.156E+02 -.186E+01 0.693E+01 -.773E-04 0.775E-04 -.135E-03 -.437E+02 0.131E+03 0.848E+00 0.427E+02 -.131E+03 -.406E+00 0.107E+01 0.692E+00 -.481E+00 0.665E-04 -.956E-04 -.179E-03 -.721E+02 0.801E+02 -.213E+03 0.595E+02 -.852E+02 0.219E+03 0.133E+02 0.532E+01 -.541E+01 0.958E-04 0.348E-04 -.354E-03 -.736E+02 0.184E+03 0.101E+03 0.595E+02 -.185E+03 -.107E+03 0.139E+02 0.135E+01 0.610E+01 -.173E-04 0.236E-03 0.146E-03 0.443E+02 0.277E+02 -.719E+02 -.459E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.147E-04 0.566E-06 0.291E-04 0.938E+01 -.738E+02 -.427E+02 -.824E+01 0.787E+02 0.444E+02 -.114E+01 -.485E+01 -.178E+01 -.963E-05 -.723E-05 0.240E-04 0.455E+02 -.470E+02 0.774E+02 -.515E+02 0.504E+02 -.813E+02 0.610E+01 -.341E+01 0.392E+01 0.705E-04 -.374E-04 0.159E-05 0.269E+02 0.633E+02 -.495E+02 -.276E+02 -.656E+02 0.543E+02 0.721E+00 0.230E+01 -.482E+01 0.127E-04 -.153E-04 -.118E-04 -.359E+02 0.601E+02 0.339E+02 0.405E+02 -.620E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 0.124E-04 -.208E-04 -.824E-05 0.497E+02 0.582E+02 0.412E+02 -.535E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.327E+01 0.266E-04 -.153E-04 -.637E-05 0.720E+02 0.142E+02 0.469E+02 -.759E+02 -.137E+02 -.505E+02 0.388E+01 -.564E+00 0.367E+01 -.168E-04 0.588E-05 -.235E-04 0.569E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.161E-04 0.123E-05 0.460E-04 0.325E+01 0.678E+02 0.277E+02 -.486E-02 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.175E+01 0.231E-04 -.179E-04 -.162E-04 0.647E+02 -.602E+02 0.932E+02 -.694E+02 0.642E+02 -.989E+02 0.461E+01 -.401E+01 0.567E+01 -.543E-05 -.728E-05 -.404E-04 0.113E+03 0.412E+00 -.450E+02 -.121E+03 -.231E+01 0.483E+02 0.738E+01 0.188E+01 -.336E+01 -.360E-05 -.119E-04 0.352E-04 -.109E+02 -.345E+02 0.491E+02 0.119E+02 0.354E+02 -.520E+02 -.104E+01 -.871E+00 0.286E+01 0.555E-04 0.257E-05 -.562E-05 0.908E+01 -.629E+02 -.275E+02 -.913E+01 0.653E+02 0.294E+02 0.526E-01 -.245E+01 -.189E+01 0.432E-04 0.101E-04 0.734E-05 -.113E+02 0.402E+02 -.898E+01 0.128E+02 -.421E+02 0.105E+02 -.150E+01 0.204E+01 -.162E+01 0.412E-06 0.110E-04 -.227E-04 -.578E+01 0.240E+02 0.571E+02 0.590E+01 -.248E+02 -.601E+02 -.172E+00 0.774E+00 0.299E+01 0.205E-04 0.177E-04 0.609E-05 0.267E+02 0.601E+02 -.180E+01 -.287E+02 -.622E+02 0.570E+00 0.194E+01 0.204E+01 0.126E+01 0.210E-04 -.254E-04 -.238E-04 -.158E+02 0.440E+02 -.322E+02 0.183E+02 -.455E+02 0.334E+02 -.248E+01 0.145E+01 -.122E+01 0.297E-04 -.462E-06 -.269E-04 0.865E+02 -.192E+02 -.262E+02 -.932E+02 0.215E+02 0.250E+02 0.673E+01 -.225E+01 0.115E+01 -.217E-04 0.189E-04 0.145E-04 -.181E+02 -.435E+02 -.789E+02 0.216E+02 0.478E+02 0.836E+02 -.339E+01 -.425E+01 -.473E+01 0.229E-04 0.339E-04 0.183E-04 -.432E+02 -.352E+02 0.664E+02 0.484E+02 0.370E+02 -.708E+02 -.527E+01 -.181E+01 0.437E+01 -.309E-04 -.775E-05 -.803E-05 0.368E+01 -.550E+02 -.600E+02 -.278E+01 0.582E+02 0.664E+02 -.940E+00 -.314E+01 -.641E+01 -.111E-04 -.172E-04 -.403E-04 -.210E+02 -.107E+02 -.860E+02 0.204E+02 0.107E+02 0.912E+02 0.654E+00 -.643E-01 -.523E+01 -.189E-04 0.576E-05 0.149E-04 -.948E+02 0.159E+02 -.756E+01 0.998E+02 -.177E+02 0.674E+01 -.491E+01 0.181E+01 0.847E+00 -.217E-04 -.773E-05 -.140E-04 -.380E+02 -.621E+02 0.763E+02 0.411E+02 0.688E+02 -.793E+02 -.309E+01 -.676E+01 0.302E+01 -.114E-04 -.280E-04 -.379E-04 0.128E+02 -.580E+01 -.831E+02 -.128E+02 0.492E+01 0.884E+02 0.990E-01 0.925E+00 -.531E+01 -.207E-04 0.139E-04 -.264E-05 0.367E+02 0.265E+02 0.280E+01 -.398E+02 -.305E+02 -.508E+01 0.296E+01 0.394E+01 0.235E+01 -.176E-04 0.122E-04 -.105E-04 0.401E+02 -.664E+02 -.994E+01 -.425E+02 0.712E+02 0.898E+01 0.230E+01 -.474E+01 0.981E+00 -.161E-04 -.251E-04 0.581E-05 0.108E+02 -.823E+02 0.140E+02 -.110E+02 0.872E+02 -.162E+02 0.174E+00 -.493E+01 0.214E+01 -.829E-05 -.222E-04 0.155E-04 0.380E+01 -.359E+02 -.736E+02 -.357E+01 0.364E+02 0.789E+02 -.227E+00 -.561E+00 -.533E+01 -.604E-05 -.173E-04 0.666E-04 0.617E+02 -.156E+02 -.332E+00 -.664E+02 0.132E+02 -.775E+00 0.475E+01 0.232E+01 0.110E+01 -.225E-04 -.304E-04 0.132E-04 -.360E+02 -.889E+02 0.871E+02 0.381E+02 0.952E+02 -.922E+02 -.205E+01 -.625E+01 0.505E+01 -.877E-05 -.476E-04 -.380E-04 -.376E+02 -.902E+02 -.713E+02 0.379E+02 0.962E+02 0.770E+02 -.325E+00 -.601E+01 -.570E+01 -.160E-04 0.193E-05 0.542E-04 -.473E+02 0.152E+02 0.516E+02 0.481E+02 -.153E+02 -.545E+02 -.717E+00 0.150E+00 0.297E+01 -.647E-05 -.129E-04 0.500E-06 -.721E+02 0.258E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.244E+01 0.832E+00 -.171E+01 -.125E-04 -.210E-04 -.406E-04 0.365E+02 0.450E+02 0.264E+00 -.392E+02 -.464E+02 0.724E+00 0.264E+01 0.133E+01 -.985E+00 0.822E-05 0.136E-04 -.189E-05 0.594E+01 0.206E+01 0.531E+02 -.647E+01 -.297E+00 -.555E+02 0.540E+00 -.178E+01 0.248E+01 0.830E-05 0.517E-05 0.180E-04 0.353E+02 -.189E+01 -.292E+02 -.376E+02 0.391E+01 0.294E+02 0.233E+01 -.201E+01 -.223E+00 -.151E-04 0.275E-05 -.438E-04 0.175E+02 0.580E+02 -.254E+02 -.186E+02 -.608E+02 0.258E+02 0.108E+01 0.284E+01 -.398E+00 0.582E-06 -.164E-05 -.722E-04 -.292E+02 -.567E+02 -.561E+02 0.303E+02 0.629E+02 0.577E+02 -.130E+01 -.662E+01 -.170E+01 0.235E-04 0.137E-03 -.231E-05 -.757E+02 0.566E+02 -.455E+02 0.806E+02 -.602E+02 0.469E+02 -.542E+01 0.392E+01 -.150E+01 0.111E-03 -.712E-04 -.289E-04 -.709E+02 0.115E+02 0.650E+02 0.762E+02 -.992E+01 -.699E+02 -.519E+01 -.159E+01 0.481E+01 -.622E-04 0.232E-04 0.801E-04 -.355E+02 0.838E+02 -.331E+02 0.376E+02 -.895E+02 0.377E+02 -.197E+01 0.548E+01 -.440E+01 -.321E-04 0.112E-03 -.350E-04 ----------------------------------------------------------------------------------------------- 0.359E+02 -.566E+02 -.320E+02 0.213E-13 0.114E-12 -.192E-12 -.359E+02 0.566E+02 0.320E+02 0.704E-03 -.115E-02 -.234E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.39407 10.54543 4.83999 -0.005781 -0.003261 -0.004694 7.95122 7.93980 4.11097 -0.007282 -0.009872 0.000859 4.04672 9.11901 3.36068 -0.007039 -0.000920 -0.004568 19.44054 12.78111 7.34702 0.057791 -0.014514 0.000654 16.57801 11.63100 7.43218 -0.012180 -0.129778 0.001126 17.91601 15.51502 7.34610 0.016814 -0.007844 -0.008791 8.00959 9.80325 4.21370 0.050058 0.011699 0.042706 4.99339 10.71314 3.62615 -0.009944 0.003608 -0.001532 10.75061 10.79032 5.35665 0.021629 0.026529 -0.027256 13.39944 9.49005 5.33100 0.052419 -0.049755 0.068177 11.18138 8.44399 7.22657 0.017903 -0.009339 -0.057788 18.25988 11.50536 6.65183 0.002992 0.036707 -0.079788 19.34727 14.51060 6.67276 -0.013615 -0.022028 -0.008620 19.13974 8.44208 6.57749 0.028594 -0.008298 -0.028500 17.19275 6.41320 5.52149 -0.004973 0.002507 -0.078862 17.03550 7.33335 8.44229 -0.130218 -0.128028 -0.104885 8.38789 10.45747 2.74373 -0.023950 0.013054 -0.029990 9.20692 10.21461 5.28039 -0.099368 -0.021365 -0.030726 5.72459 11.23442 2.21183 0.022117 -0.019887 0.029687 3.93160 11.93189 4.03585 0.015093 0.012425 -0.005272 18.13550 11.66861 5.00544 -0.004730 0.002122 0.087950 18.83199 10.00149 6.99381 0.050161 -0.020493 0.023619 19.21312 14.28961 5.01658 0.014861 0.022622 0.001871 20.77388 15.33769 6.90591 0.032989 0.085062 0.022409 11.78529 9.52499 5.97786 -0.066103 -0.034000 0.008447 10.30907 9.20189 8.50717 -0.032074 -0.020183 -0.041228 13.98281 11.11672 5.37111 0.178026 0.011817 -0.118087 17.77865 7.39901 6.84836 0.019957 0.021128 -0.039934 18.08859 7.70635 9.73663 0.733944 0.159592 0.464117 18.23889 5.15493 4.95469 -0.199924 0.216422 -0.028805 6.04531 9.97347 5.71724 0.001857 0.005196 -0.001008 6.63053 11.56221 5.20145 0.000431 -0.002729 -0.003890 7.62524 10.86885 2.28397 0.025260 -0.018064 0.013722 7.79563 7.47812 5.09737 -0.004934 -0.000605 0.006451 8.90233 7.55832 3.70958 0.002106 -0.002213 -0.003511 7.14766 7.60036 3.43941 0.002841 -0.003387 0.001836 3.25107 9.24569 2.61006 0.006406 -0.004780 0.003864 3.57942 8.76648 4.29407 0.004386 0.003029 -0.008025 4.71676 8.32098 3.00662 -0.005334 -0.001720 -0.000237 5.16812 11.69488 1.56527 -0.026627 0.021250 -0.026990 3.08022 11.68416 4.42532 -0.020746 -0.016473 0.012324 11.24334 11.18894 4.00930 -0.023131 -0.002364 -0.003274 10.72074 11.96653 6.27394 0.002079 -0.005063 0.007152 14.15098 8.47264 6.14364 -0.014356 0.068492 -0.063969 13.48158 9.11542 3.89062 -0.055266 -0.075617 -0.050071 10.23942 7.45999 6.61911 -0.003171 -0.003652 0.024205 12.37076 7.76138 7.80949 -0.011876 0.004886 0.004221 9.36140 9.53292 8.33838 0.009577 -0.005855 0.004383 10.78862 9.81298 9.16302 0.020394 0.026625 0.030127 14.75458 11.37017 4.74842 -0.133961 -0.020608 0.051206 14.12693 11.55051 6.28010 -0.039717 0.070274 0.018253 19.29719 12.80332 8.44052 0.067250 0.025581 0.022995 20.46289 12.40960 7.16196 0.054088 0.045018 0.025603 18.52080 12.50218 4.66062 -0.028992 -0.009984 0.025361 16.57003 11.44859 8.51638 0.077408 0.037493 -0.001554 15.97850 10.84300 6.95674 -0.152338 -0.001083 0.069001 16.10915 12.60345 7.22856 -0.049386 0.035143 0.014220 17.89261 16.52325 6.90436 0.002649 0.002315 0.001223 17.97738 15.62615 8.44017 0.005987 0.002699 -0.001562 16.95345 15.03269 7.11865 0.006377 -0.005318 -0.003061 19.45467 15.03618 4.44545 -0.003340 -0.007568 -0.001760 20.78294 16.03583 7.57905 0.010369 -0.014126 -0.027861 19.48393 8.34333 5.12379 -0.003477 -0.006401 0.029457 20.31632 8.03742 7.39935 0.001124 -0.018191 -0.002641 15.93859 5.77692 6.01464 -0.001563 -0.007815 0.002614 16.94627 7.27339 4.32730 0.009476 -0.023350 0.027502 15.91967 8.31790 8.54665 -0.016456 0.010027 -0.020950 16.52289 5.94053 8.62123 0.012666 0.041716 -0.021244 18.28892 8.68512 9.97515 -0.109832 -0.401835 -0.115762 18.91084 7.12113 9.94878 -0.476595 0.305623 -0.143170 18.97547 5.38132 4.29445 0.087464 0.010311 -0.074683 18.52228 4.40334 5.57071 0.072735 -0.182606 0.127204 ----------------------------------------------------------------------------------- total drift: -0.032099 -0.004851 0.012370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4306383009 eV energy without entropy= -383.4811328963 energy(sigma->0) = -383.44746983 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.498 0.013 2.183 5 0.673 1.512 0.017 2.203 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.959 8 0.672 0.958 0.318 1.949 9 0.678 0.962 0.267 1.907 10 0.680 0.986 0.239 1.905 11 0.679 0.981 0.235 1.894 12 0.667 0.966 0.339 1.972 13 0.672 0.960 0.319 1.951 14 0.673 0.965 0.275 1.914 15 0.679 0.980 0.235 1.893 16 0.680 0.983 0.240 1.903 17 1.244 2.949 0.010 4.203 18 1.236 2.971 0.005 4.212 19 1.241 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.980 0.005 4.218 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.196 0.006 3.176 26 0.964 2.234 0.014 3.212 27 0.969 2.226 0.014 3.210 28 0.975 2.195 0.006 3.176 29 0.961 2.232 0.013 3.206 30 0.965 2.235 0.014 3.214 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 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.151 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 0.159 0.004 0.000 0.163 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.158 0.004 0.000 0.162 70 0.158 0.004 0.000 0.161 71 0.162 0.004 0.000 0.166 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.11 55.79 3.04 91.93 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 710.388 User time (sec): 641.246 System time (sec): 69.142 Elapsed time (sec): 711.966 Maximum memory used (kb): 1307120. Average memory used (kb): N/A Minor page faults: 380685 Major page faults: 0 Voluntary context switches: 13107