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 13:46:14 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.397 0.266- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.89 5 0.557 0.580 0.503- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.353 0.541 0.349- 43 1.49 42 1.49 18 1.66 25 1.75 10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.75 11 0.367 0.423 0.473- 47 1.48 46 1.48 26 1.72 25 1.76 12 0.614 0.574 0.452- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.650 0.725 0.453- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.50 30 1.73 28 1.73 16 0.574 0.366 0.573- 67 1.50 68 1.50 29 1.71 28 1.79 17 0.274 0.522 0.173- 33 0.98 7 1.65 18 0.302 0.512 0.342- 7 1.65 9 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.67 20 0.126 0.598 0.261- 41 0.97 8 1.67 21 0.610 0.583 0.342- 54 0.98 12 1.66 22 0.634 0.499 0.475- 14 1.64 12 1.65 23 0.647 0.714 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.469- 62 0.98 13 1.66 25 0.388 0.477 0.390- 10 1.75 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.72 27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.79 29 0.609 0.385 0.659- 69 0.97 70 0.98 16 1.71 30 0.613 0.257 0.339- 72 1.02 71 1.04 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.50 45 0.444 0.457 0.251- 10 1.49 46 0.336 0.374 0.432- 11 1.48 47 0.407 0.389 0.512- 11 1.48 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.308- 27 1.02 51 0.467 0.579 0.412- 27 1.02 52 0.649 0.640 0.572- 4 1.10 53 0.687 0.620 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.557 0.571 0.575- 5 1.10 56 0.536 0.541 0.472- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.781 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.802 0.515- 24 0.98 63 0.655 0.416 0.351- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.50 67 0.536 0.414 0.579- 16 1.50 68 0.556 0.296 0.583- 16 1.50 69 0.615 0.432 0.673- 29 0.97 70 0.635 0.357 0.671- 29 0.98 71 0.638 0.268 0.294- 30 1.04 72 0.622 0.219 0.379- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.208072700 0.528166240 0.313872290 0.259561740 0.397482380 0.265913460 0.129463660 0.457172200 0.215241170 0.653268220 0.638360090 0.498526500 0.556967400 0.579793890 0.502854340 0.602644300 0.774925080 0.497906810 0.261649770 0.490644470 0.272047200 0.161243430 0.536700180 0.233118880 0.353126170 0.540839950 0.348688220 0.441788210 0.475380460 0.347183090 0.367473510 0.422822250 0.473136340 0.613611120 0.574074620 0.451864080 0.650474990 0.724783110 0.453424120 0.643472680 0.421397530 0.447882200 0.578260870 0.320356170 0.377340330 0.573515950 0.365628040 0.572972020 0.274109600 0.522457770 0.173367700 0.301604500 0.511565980 0.342476240 0.185585810 0.562781510 0.138833060 0.126019620 0.597599830 0.261046450 0.609580160 0.582675060 0.342300040 0.633586150 0.499375670 0.475053880 0.646675190 0.713505820 0.342906280 0.697802730 0.766583220 0.469308020 0.387701630 0.477388230 0.390098310 0.338320560 0.460882470 0.558115760 0.462888770 0.555840470 0.351634140 0.597831290 0.369025680 0.464360940 0.609026300 0.385115040 0.658714820 0.612520300 0.257236800 0.338840690 0.196371700 0.499834940 0.372520670 0.215932030 0.579127260 0.337586290 0.248785530 0.543949000 0.143333140 0.254228030 0.374497330 0.331602080 0.291194420 0.378245740 0.239144040 0.232779570 0.380849070 0.221049520 0.103007570 0.463687030 0.165047470 0.113759020 0.439711080 0.277445140 0.151665170 0.417019850 0.191780190 0.166959700 0.585933210 0.095820780 0.097512090 0.584977710 0.286441470 0.369816910 0.561155820 0.258899510 0.351883160 0.599132310 0.410252800 0.466496000 0.423601660 0.400557810 0.443588250 0.456627320 0.250912970 0.336182570 0.374072790 0.432494150 0.406957900 0.389070090 0.511832800 0.306547010 0.477109100 0.546728570 0.354052090 0.491619410 0.601842310 0.487229130 0.569627990 0.307868540 0.467247000 0.578671840 0.411631980 0.649112010 0.639726020 0.571598660 0.687388690 0.619915790 0.486101700 0.622571210 0.624156230 0.319383990 0.557400370 0.571231090 0.575224970 0.535578130 0.541408480 0.472453880 0.541688480 0.628957610 0.490161970 0.601714860 0.825387680 0.468554960 0.604795120 0.780505140 0.570850670 0.570578090 0.750707030 0.483016090 0.654023750 0.750896880 0.304813410 0.698002530 0.801627860 0.514510990 0.654795850 0.416164190 0.350501170 0.682555040 0.400746040 0.502161450 0.536453170 0.288488750 0.410031480 0.570022560 0.363327730 0.297135160 0.535592420 0.414058520 0.578547860 0.556359830 0.295685700 0.583468990 0.614528480 0.431731700 0.673196420 0.634757420 0.356540430 0.671494640 0.637563520 0.268258520 0.293699760 0.622154250 0.218700670 0.379080280 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) 0.20807270 0.52816624 0.31387229 0.25956174 0.39748238 0.26591346 0.12946366 0.45717220 0.21524117 0.65326822 0.63836009 0.49852650 0.55696740 0.57979389 0.50285434 0.60264430 0.77492508 0.49790681 0.26164977 0.49064447 0.27204720 0.16124343 0.53670018 0.23311888 0.35312617 0.54083995 0.34868822 0.44178821 0.47538046 0.34718309 0.36747351 0.42282225 0.47313634 0.61361112 0.57407462 0.45186408 0.65047499 0.72478311 0.45342412 0.64347268 0.42139753 0.44788220 0.57826087 0.32035617 0.37734033 0.57351595 0.36562804 0.57297202 0.27410960 0.52245777 0.17336770 0.30160450 0.51156598 0.34247624 0.18558581 0.56278151 0.13883306 0.12601962 0.59759983 0.26104645 0.60958016 0.58267506 0.34230004 0.63358615 0.49937567 0.47505388 0.64667519 0.71350582 0.34290628 0.69780273 0.76658322 0.46930802 0.38770163 0.47738823 0.39009831 0.33832056 0.46088247 0.55811576 0.46288877 0.55584047 0.35163414 0.59783129 0.36902568 0.46436094 0.60902630 0.38511504 0.65871482 0.61252030 0.25723680 0.33884069 0.19637170 0.49983494 0.37252067 0.21593203 0.57912726 0.33758629 0.24878553 0.54394900 0.14333314 0.25422803 0.37449733 0.33160208 0.29119442 0.37824574 0.23914404 0.23277957 0.38084907 0.22104952 0.10300757 0.46368703 0.16504747 0.11375902 0.43971108 0.27744514 0.15166517 0.41701985 0.19178019 0.16695970 0.58593321 0.09582078 0.09751209 0.58497771 0.28644147 0.36981691 0.56115582 0.25889951 0.35188316 0.59913231 0.41025280 0.46649600 0.42360166 0.40055781 0.44358825 0.45662732 0.25091297 0.33618257 0.37407279 0.43249415 0.40695790 0.38907009 0.51183280 0.30654701 0.47710910 0.54672857 0.35405209 0.49161941 0.60184231 0.48722913 0.56962799 0.30786854 0.46724700 0.57867184 0.41163198 0.64911201 0.63972602 0.57159866 0.68738869 0.61991579 0.48610170 0.62257121 0.62415623 0.31938399 0.55740037 0.57123109 0.57522497 0.53557813 0.54140848 0.47245388 0.54168848 0.62895761 0.49016197 0.60171486 0.82538768 0.46855496 0.60479512 0.78050514 0.57085067 0.57057809 0.75070703 0.48301609 0.65402375 0.75089688 0.30481341 0.69800253 0.80162786 0.51451099 0.65479585 0.41616419 0.35050117 0.68255504 0.40074604 0.50216145 0.53645317 0.28848875 0.41003148 0.57002256 0.36332773 0.29713516 0.53559242 0.41405852 0.57854786 0.55635983 0.29568570 0.58346899 0.61452848 0.43173170 0.67319642 0.63475742 0.35654043 0.67149464 0.63756352 0.26825852 0.29369976 0.62215425 0.21870067 0.37908028 position of ions in cartesian coordinates (Angst): 6.24218100 10.56332480 4.70808435 7.78685220 7.94964760 3.98870190 3.88390980 9.14344400 3.22861755 19.59804660 12.76720180 7.47789750 16.70902200 11.59587780 7.54281510 18.07932900 15.49850160 7.46860215 7.84949310 9.81288940 4.08070800 4.83730290 10.73400360 3.49678320 10.59378510 10.81679900 5.23032330 13.25364630 9.50760920 5.20774635 11.02420530 8.45644500 7.09704510 18.40833360 11.48149240 6.77796120 19.51424970 14.49566220 6.80136180 19.30418040 8.42795060 6.71823300 17.34782610 6.40712340 5.66010495 17.20547850 7.31256080 8.59458030 8.22328800 10.44915540 2.60051550 9.04813500 10.23131960 5.13714360 5.56757430 11.25563020 2.08249590 3.78058860 11.95199660 3.91569675 18.28740480 11.65350120 5.13450060 19.00758450 9.98751340 7.12580820 19.40025570 14.27011640 5.14359420 20.93408190 15.33166440 7.03962030 11.63104890 9.54776460 5.85147465 10.14961680 9.21764940 8.37173640 13.88666310 11.11680940 5.27451210 17.93493870 7.38051360 6.96541410 18.27078900 7.70230080 9.88072230 18.37560900 5.14473600 5.08261035 5.89115100 9.99669880 5.58781005 6.47796090 11.58254520 5.06379435 7.46356590 10.87898000 2.14999710 7.62684090 7.48994660 4.97403120 8.73583260 7.56491480 3.58716060 6.98338710 7.61698140 3.31574280 3.09022710 9.27374060 2.47571205 3.41277060 8.79422160 4.16167710 4.54995510 8.34039700 2.87670285 5.00879100 11.71866420 1.43731170 2.92536270 11.69955420 4.29662205 11.09450730 11.22311640 3.88349265 10.55649480 11.98264620 6.15379200 13.99488000 8.47203320 6.00836715 13.30764750 9.13254640 3.76369455 10.08547710 7.48145580 6.48741225 12.20873700 7.78140180 7.67749200 9.19641030 9.54218200 8.20092855 10.62156270 9.83238820 9.02763465 14.61687390 11.39255980 4.61802810 14.01741000 11.57343680 6.17447970 19.47336030 12.79452040 8.57397990 20.62166070 12.39831580 7.29152550 18.67713630 12.48312460 4.79075985 16.72201110 11.42462180 8.62837455 16.06734390 10.82816960 7.08680820 16.25065440 12.57915220 7.35242955 18.05144580 16.50775360 7.02832440 18.14385360 15.61010280 8.56276005 17.11734270 15.01414060 7.24524135 19.62071250 15.01793760 4.57220115 20.94007590 16.03255720 7.71766485 19.64387550 8.32328380 5.25751755 20.47665120 8.01492080 7.53242175 16.09359510 5.76977500 6.15047220 17.10067680 7.26655460 4.45702740 16.06777260 8.28117040 8.67821790 16.69079490 5.91371400 8.75203485 18.43585440 8.63463400 10.09794630 19.04272260 7.13080860 10.07241960 19.12690560 5.36517040 4.40549640 18.66462750 4.37401340 5.68620420 -------------------------------------------------------------------------------------------------------- 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 563029. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. 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 2401 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) : 0.1450033E+04 (-0.4420202E+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 = 14176.70942163 -Hartree energ DENC = -19692.86220131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88631792 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00403596 eigenvalues EBANDS = -1103.54654406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.03291041 eV energy without entropy = 1450.03694636 energy(sigma->0) = 1450.03425572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1225017E+04 (-0.1149344E+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 = 14176.70942163 -Hartree energ DENC = -19692.86220131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88631792 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03327435 eigenvalues EBANDS = -2328.60117188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.01559289 eV energy without entropy = 224.98231854 energy(sigma->0) = 225.00450144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5875139E+03 (-0.5838741E+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 = 14176.70942163 -Hartree energ DENC = -19692.86220131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88631792 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02066197 eigenvalues EBANDS = -2916.10249977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.49834738 eV energy without entropy = -362.51900935 energy(sigma->0) = -362.50523471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7102507E+02 (-0.7077495E+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 = 14176.70942163 -Hartree energ DENC = -19692.86220131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88631792 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03936927 eigenvalues EBANDS = -2987.14627352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52341383 eV energy without entropy = -433.56278310 energy(sigma->0) = -433.53653692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1586695E+01 (-0.1584305E+01) number of electron 184.0000014 magnetization augmentation part 8.2983679 magnetization Broyden mixing: rms(total) = 0.42678E+01 rms(broyden)= 0.42653E+01 rms(prec ) = 0.44281E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -19692.86220131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88631792 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03964854 eigenvalues EBANDS = -2988.73324774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11010878 eV energy without entropy = -435.14975732 energy(sigma->0) = -435.12332496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4612658E+02 (-0.1484077E+02) number of electron 184.0000014 magnetization augmentation part 6.4023273 magnetization Broyden mixing: rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01 rms(prec ) = 0.21207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20122.17245080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23869206 PAW double counting = 10125.28654281 -9979.80718410 entropy T*S EENTRO = 0.03853097 eigenvalues EBANDS = -2533.51878477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98352662 eV energy without entropy = -389.02205758 energy(sigma->0) = -388.99637027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3482022E+01 (-0.1346494E+01) number of electron 184.0000012 magnetization augmentation part 6.1083059 magnetization Broyden mixing: rms(total) = 0.10431E+01 rms(broyden)= 0.10429E+01 rms(prec ) = 0.10683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20265.53333663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.47852430 PAW double counting = 15027.12151783 -14882.37209133 entropy T*S EENTRO = 0.02539226 eigenvalues EBANDS = -2394.17263875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50150511 eV energy without entropy = -385.52689736 energy(sigma->0) = -385.50996919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1473050E+01 (-0.2151805E+00) number of electron 184.0000012 magnetization augmentation part 6.2035519 magnetization Broyden mixing: rms(total) = 0.43183E+00 rms(broyden)= 0.43176E+00 rms(prec ) = 0.45101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 2.2702 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20338.73960013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.45072490 PAW double counting = 17238.71681996 -17094.17986092 entropy T*S EENTRO = 0.03402600 eigenvalues EBANDS = -2323.26169201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.02845498 eV energy without entropy = -384.06248098 energy(sigma->0) = -384.03979698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5544191E+00 (-0.1250414E+00) number of electron 184.0000012 magnetization augmentation part 6.1758115 magnetization Broyden mixing: rms(total) = 0.12375E+00 rms(broyden)= 0.12362E+00 rms(prec ) = 0.14327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 2.2862 1.1253 0.9514 0.9514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20421.83905016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64841983 PAW double counting = 18919.92585033 -18775.69727046 entropy T*S EENTRO = 0.02497924 eigenvalues EBANDS = -2243.48809190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47403590 eV energy without entropy = -383.49901514 energy(sigma->0) = -383.48236231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6067816E-01 (-0.3359780E-01) number of electron 184.0000011 magnetization augmentation part 6.1682071 magnetization Broyden mixing: rms(total) = 0.10294E+00 rms(broyden)= 0.10273E+00 rms(prec ) = 0.11986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 2.3092 1.1300 0.9676 0.7670 0.7670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20439.64657635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10263992 PAW double counting = 18982.41188253 -18838.15018688 entropy T*S EENTRO = 0.03647174 eigenvalues EBANDS = -2226.11871593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41335774 eV energy without entropy = -383.44982948 energy(sigma->0) = -383.42551499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2729295E-01 (-0.1957940E-01) number of electron 184.0000012 magnetization augmentation part 6.1635742 magnetization Broyden mixing: rms(total) = 0.86425E-01 rms(broyden)= 0.86236E-01 rms(prec ) = 0.10385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 2.2378 1.4162 1.1290 1.1290 0.8910 0.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20448.10755444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29875115 PAW double counting = 19009.97888887 -18865.69633632 entropy T*S EENTRO = 0.03830239 eigenvalues EBANDS = -2217.84924365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38606479 eV energy without entropy = -383.42436718 energy(sigma->0) = -383.39883225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1226758E-01 (-0.2680956E-01) number of electron 184.0000012 magnetization augmentation part 6.1664478 magnetization Broyden mixing: rms(total) = 0.86194E-01 rms(broyden)= 0.85999E-01 rms(prec ) = 0.98886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 2.0197 2.0197 1.0741 1.0741 0.7290 0.7290 0.3477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20465.15866444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56235650 PAW double counting = 18999.81629592 -18855.46940749 entropy T*S EENTRO = 0.03588677 eigenvalues EBANDS = -2201.11139170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37379721 eV energy without entropy = -383.40968398 energy(sigma->0) = -383.38575947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2108382E-01 (-0.1056335E-01) number of electron 184.0000011 magnetization augmentation part 6.1630508 magnetization Broyden mixing: rms(total) = 0.59642E-01 rms(broyden)= 0.59471E-01 rms(prec ) = 0.71850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 2.2233 2.2233 1.0870 1.0870 0.7711 0.7711 0.4600 0.4600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20474.14480115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72294544 PAW double counting = 18990.83168278 -18846.46471829 entropy T*S EENTRO = 0.04061793 eigenvalues EBANDS = -2192.28956732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35271339 eV energy without entropy = -383.39333132 energy(sigma->0) = -383.36625270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1140596E-01 (-0.2603301E-02) number of electron 184.0000012 magnetization augmentation part 6.1606748 magnetization Broyden mixing: rms(total) = 0.40578E-01 rms(broyden)= 0.40557E-01 rms(prec ) = 0.50945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 2.6118 2.6118 1.0930 1.0930 0.9362 0.9362 0.7059 0.5352 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20486.85369145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92930797 PAW double counting = 18982.56298950 -18838.16860160 entropy T*S EENTRO = 0.03919907 eigenvalues EBANDS = -2179.80163814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34130743 eV energy without entropy = -383.38050650 energy(sigma->0) = -383.35437379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1391327E-02 (-0.1848222E-02) number of electron 184.0000012 magnetization augmentation part 6.1579535 magnetization Broyden mixing: rms(total) = 0.36939E-01 rms(broyden)= 0.36763E-01 rms(prec ) = 0.43597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2038 2.9454 2.5768 1.1196 1.1196 1.0332 0.8878 0.8878 0.5355 0.5355 0.3963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20503.53726821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16499378 PAW double counting = 18965.38993909 -18820.96495311 entropy T*S EENTRO = 0.03715025 eigenvalues EBANDS = -2163.38090513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33991610 eV energy without entropy = -383.37706635 energy(sigma->0) = -383.35229952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2942741E-02 (-0.1617923E-02) number of electron 184.0000012 magnetization augmentation part 6.1585066 magnetization Broyden mixing: rms(total) = 0.27210E-01 rms(broyden)= 0.27125E-01 rms(prec ) = 0.32511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 3.3387 2.5116 0.9890 0.9890 1.1062 1.1062 1.0746 0.6073 0.6073 0.4978 0.3860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20509.25597120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22796659 PAW double counting = 18956.12095108 -18811.68914654 entropy T*S EENTRO = 0.03838591 eigenvalues EBANDS = -2157.73617191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34285885 eV energy without entropy = -383.38124475 energy(sigma->0) = -383.35565415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6141967E-02 (-0.2858972E-03) number of electron 184.0000012 magnetization augmentation part 6.1570502 magnetization Broyden mixing: rms(total) = 0.12001E-01 rms(broyden)= 0.11981E-01 rms(prec ) = 0.16577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 3.8111 2.4763 1.4799 1.1610 1.1610 0.9718 0.9718 0.7633 0.7633 0.5835 0.5835 0.3871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20516.24731753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29023891 PAW double counting = 18942.08419434 -18797.64682811 entropy T*S EENTRO = 0.03764380 eigenvalues EBANDS = -2150.81805945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34900081 eV energy without entropy = -383.38664461 energy(sigma->0) = -383.36154875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1129706E-01 (-0.2916737E-03) number of electron 184.0000012 magnetization augmentation part 6.1560981 magnetization Broyden mixing: rms(total) = 0.97751E-02 rms(broyden)= 0.97296E-02 rms(prec ) = 0.12428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 4.5172 2.4999 2.1279 1.2423 1.0157 1.0157 1.0414 1.0414 0.7593 0.7593 0.5767 0.5767 0.3873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20523.82873496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34071448 PAW double counting = 18931.00262220 -18786.56500697 entropy T*S EENTRO = 0.03756749 eigenvalues EBANDS = -2143.29858734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36029787 eV energy without entropy = -383.39786537 energy(sigma->0) = -383.37282037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1141434E-01 (-0.1814976E-03) number of electron 184.0000012 magnetization augmentation part 6.1564220 magnetization Broyden mixing: rms(total) = 0.64384E-02 rms(broyden)= 0.64280E-02 rms(prec ) = 0.77262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 5.5894 2.5965 2.4793 1.4485 1.0375 1.0375 1.1391 1.1391 0.8150 0.8150 0.7507 0.5886 0.5886 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20529.44669378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35664786 PAW double counting = 18923.91877152 -18779.47976479 entropy T*S EENTRO = 0.03787341 eigenvalues EBANDS = -2137.70967365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37171222 eV energy without entropy = -383.40958563 energy(sigma->0) = -383.38433669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7890923E-02 (-0.8020761E-04) number of electron 184.0000012 magnetization augmentation part 6.1566907 magnetization Broyden mixing: rms(total) = 0.70014E-02 rms(broyden)= 0.69968E-02 rms(prec ) = 0.78725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 5.9974 2.8112 2.4976 1.2674 1.2674 1.1317 1.0651 1.0651 0.9039 0.9039 0.7394 0.7394 0.5841 0.5841 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20531.99153316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35864812 PAW double counting = 18926.99110587 -18782.55118754 entropy T*S EENTRO = 0.03797838 eigenvalues EBANDS = -2135.17574203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37960314 eV energy without entropy = -383.41758152 energy(sigma->0) = -383.39226260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3010790E-02 (-0.1487482E-04) number of electron 184.0000012 magnetization augmentation part 6.1564331 magnetization Broyden mixing: rms(total) = 0.36312E-02 rms(broyden)= 0.36262E-02 rms(prec ) = 0.42141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 6.5424 2.9465 2.4253 1.6671 1.6671 1.2350 1.0020 1.0020 1.0342 1.0342 0.7854 0.7854 0.8037 0.5854 0.5854 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20532.60049360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35736263 PAW double counting = 18930.99410266 -18786.55455637 entropy T*S EENTRO = 0.03779540 eigenvalues EBANDS = -2134.56795187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38261393 eV energy without entropy = -383.42040933 energy(sigma->0) = -383.39521240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4592841E-02 (-0.2820755E-04) number of electron 184.0000012 magnetization augmentation part 6.1565177 magnetization Broyden mixing: rms(total) = 0.17913E-02 rms(broyden)= 0.17881E-02 rms(prec ) = 0.22212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5733 7.1241 3.4104 2.3329 2.1872 1.2256 1.2256 1.2129 1.2129 0.9728 0.9728 0.7804 0.7804 0.8748 0.8748 0.5855 0.5855 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.18693556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35000816 PAW double counting = 18936.89105575 -18792.45026627 entropy T*S EENTRO = 0.03776588 eigenvalues EBANDS = -2133.97996196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38720677 eV energy without entropy = -383.42497265 energy(sigma->0) = -383.39979540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2307229E-02 (-0.1277864E-04) number of electron 184.0000012 magnetization augmentation part 6.1563995 magnetization Broyden mixing: rms(total) = 0.23213E-02 rms(broyden)= 0.23153E-02 rms(prec ) = 0.25632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5849 7.4044 3.3831 2.2558 2.2558 1.4435 1.4435 1.1950 1.1950 1.0963 1.0963 0.8614 0.8151 0.8151 0.8543 0.8543 0.5862 0.5862 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.48491165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34685936 PAW double counting = 18939.60255188 -18795.16179576 entropy T*S EENTRO = 0.03770002 eigenvalues EBANDS = -2133.68104507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38951400 eV energy without entropy = -383.42721402 energy(sigma->0) = -383.40208067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1001299E-02 (-0.5418882E-05) number of electron 184.0000012 magnetization augmentation part 6.1562286 magnetization Broyden mixing: rms(total) = 0.21852E-02 rms(broyden)= 0.21805E-02 rms(prec ) = 0.24579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6061 7.5991 3.9985 2.3492 2.3492 1.4529 1.4529 1.0893 1.0893 1.1560 1.1560 1.0583 0.8759 0.8046 0.8046 0.8605 0.8605 0.5859 0.5859 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.55055677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34479957 PAW double counting = 18937.72076597 -18793.27990988 entropy T*S EENTRO = 0.03764534 eigenvalues EBANDS = -2133.61438675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39051530 eV energy without entropy = -383.42816064 energy(sigma->0) = -383.40306374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8031807E-03 (-0.3476296E-05) number of electron 184.0000012 magnetization augmentation part 6.1562100 magnetization Broyden mixing: rms(total) = 0.14722E-02 rms(broyden)= 0.14715E-02 rms(prec ) = 0.16434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6366 7.9127 4.2343 2.4650 2.4650 1.6870 1.6870 1.0995 1.0995 1.1094 1.1094 1.0972 0.9538 0.9538 0.7998 0.7998 0.8496 0.8496 0.5859 0.5859 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.61667062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34336324 PAW double counting = 18938.72481121 -18794.28416844 entropy T*S EENTRO = 0.03767657 eigenvalues EBANDS = -2133.54745765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39131848 eV energy without entropy = -383.42899504 energy(sigma->0) = -383.40387733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.4364298E-03 (-0.2265826E-05) number of electron 184.0000012 magnetization augmentation part 6.1563050 magnetization Broyden mixing: rms(total) = 0.76422E-03 rms(broyden)= 0.75517E-03 rms(prec ) = 0.86359E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6635 8.0577 4.8470 2.5793 2.5793 1.6894 1.6894 1.0224 1.0224 1.2703 1.1710 1.1710 1.0234 1.0234 0.8896 0.8896 0.8089 0.8089 0.8308 0.5859 0.5859 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.66226299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34249468 PAW double counting = 18937.94960377 -18793.50880179 entropy T*S EENTRO = 0.03774468 eigenvalues EBANDS = -2133.50166047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39175491 eV energy without entropy = -383.42949959 energy(sigma->0) = -383.40433647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2875658E-03 (-0.9089294E-06) number of electron 184.0000012 magnetization augmentation part 6.1562994 magnetization Broyden mixing: rms(total) = 0.51136E-03 rms(broyden)= 0.51125E-03 rms(prec ) = 0.57491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6829 8.3630 5.1254 2.6741 2.5849 1.6770 1.6770 1.4948 1.0521 1.0521 1.2667 1.2667 0.9683 0.9683 1.0070 1.0070 0.3874 0.7980 0.7980 0.5859 0.5859 0.8416 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.68030919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34223828 PAW double counting = 18937.49542843 -18793.05471112 entropy T*S EENTRO = 0.03773370 eigenvalues EBANDS = -2133.48354980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39204247 eV energy without entropy = -383.42977617 energy(sigma->0) = -383.40462037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1083656E-03 (-0.3985897E-06) number of electron 184.0000012 magnetization augmentation part 6.1562751 magnetization Broyden mixing: rms(total) = 0.16793E-03 rms(broyden)= 0.16567E-03 rms(prec ) = 0.21232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7165 8.5212 5.6024 2.9752 2.5329 1.9656 1.9656 1.3256 1.3256 1.0310 1.0310 0.3874 0.5859 0.5859 0.7999 0.7999 0.9838 0.9838 1.0264 1.0264 1.1290 1.1290 0.8827 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.70176650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34237707 PAW double counting = 18937.38125869 -18792.94059704 entropy T*S EENTRO = 0.03772133 eigenvalues EBANDS = -2133.46227161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39215084 eV energy without entropy = -383.42987217 energy(sigma->0) = -383.40472462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9195380E-04 (-0.3195171E-06) number of electron 184.0000012 magnetization augmentation part 6.1562628 magnetization Broyden mixing: rms(total) = 0.23611E-03 rms(broyden)= 0.23566E-03 rms(prec ) = 0.26297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7258 8.6268 5.8636 3.2995 2.4619 1.8692 1.7195 1.7195 1.3108 1.3108 1.0492 1.0492 1.2545 0.3874 1.0238 1.0238 0.9608 0.9608 0.8016 0.8016 0.5859 0.5859 1.0425 0.8551 0.8551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.71682174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34241790 PAW double counting = 18937.12723110 -18792.68661672 entropy T*S EENTRO = 0.03771550 eigenvalues EBANDS = -2133.44729608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39224279 eV energy without entropy = -383.42995830 energy(sigma->0) = -383.40481463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3737221E-04 (-0.1439080E-06) number of electron 184.0000012 magnetization augmentation part 6.1562683 magnetization Broyden mixing: rms(total) = 0.11477E-03 rms(broyden)= 0.11435E-03 rms(prec ) = 0.13010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7566 8.6573 6.0762 3.5195 2.4953 2.3554 2.0005 2.0005 1.3496 1.3496 1.0587 1.0587 0.3874 1.2258 0.5859 0.5859 0.9840 0.9840 1.0520 1.0520 0.8012 0.8012 0.9357 0.9357 0.8319 0.8319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.72585163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34243634 PAW double counting = 18937.09460351 -18792.65399986 entropy T*S EENTRO = 0.03772299 eigenvalues EBANDS = -2133.43831874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39228017 eV energy without entropy = -383.43000316 energy(sigma->0) = -383.40485450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2465767E-04 (-0.1499232E-06) number of electron 184.0000012 magnetization augmentation part 6.1562848 magnetization Broyden mixing: rms(total) = 0.13851E-03 rms(broyden)= 0.13834E-03 rms(prec ) = 0.15218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7558 8.7547 6.3011 3.7759 2.5189 2.5189 2.0032 2.0032 1.2471 1.2471 1.0631 1.0631 1.2643 1.0771 1.0771 1.1024 1.1024 0.3874 0.9304 0.9304 0.5859 0.5859 0.7996 0.7996 0.8452 0.8452 0.8215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.73083285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34239267 PAW double counting = 18937.18908855 -18792.74848311 entropy T*S EENTRO = 0.03772598 eigenvalues EBANDS = -2133.43332328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39230482 eV energy without entropy = -383.43003080 energy(sigma->0) = -383.40488015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8023373E-05 (-0.4848676E-07) number of electron 184.0000012 magnetization augmentation part 6.1562848 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14176.70942163 -Hartree energ DENC = -20533.73326534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34242595 PAW double counting = 18937.21958599 -18792.77898478 entropy T*S EENTRO = 0.03772236 eigenvalues EBANDS = -2133.43092425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39231285 eV energy without entropy = -383.43003521 energy(sigma->0) = -383.40488697 -------------------------------------------------------------------------------------------------------- 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 -57.5505 2 -57.3794 3 -57.9522 4 -57.6756 5 -57.5783 6 -58.0376 7 -93.0085 8 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-.194E+01 0.542E+01 -.414E+01 0.319E-06 0.189E-04 0.256E-04 ----------------------------------------------------------------------------------------------- 0.400E+02 -.568E+02 -.312E+02 -.107E-12 -.171E-12 -.362E-12 -.399E+02 0.567E+02 0.313E+02 0.554E-03 -.233E-02 0.397E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24218 10.56332 4.70808 -0.100863 0.019406 -0.025957 7.78685 7.94965 3.98870 -0.009092 0.025017 -0.007130 3.88391 9.14344 3.22862 -0.006529 -0.005615 -0.008277 19.59805 12.76720 7.47790 -0.043139 -0.104033 0.004868 16.70902 11.59588 7.54282 0.012371 0.004248 -0.018450 18.07933 15.49850 7.46860 0.013456 0.019261 -0.000201 7.84949 9.81289 4.08071 0.072287 -0.001884 -0.022593 4.83730 10.73400 3.49678 0.039469 -0.047691 0.016628 10.59379 10.81680 5.23032 -0.023975 -0.230230 -0.087348 13.25365 9.50761 5.20775 -0.014124 -0.017703 0.153164 11.02421 8.45645 7.09705 0.021576 0.260266 -0.147779 18.40833 11.48149 6.77796 -0.027908 0.135050 -0.051601 19.51425 14.49566 6.80136 -0.050415 -0.005068 -0.056192 19.30418 8.42795 6.71823 -0.097107 -0.199088 -0.396697 17.34783 6.40712 5.66010 -0.161740 -0.193242 -0.516808 17.20548 7.31256 8.59458 -0.273829 -0.179621 -0.737951 8.22329 10.44916 2.60052 -0.090157 0.047769 -0.050006 9.04814 10.23132 5.13714 0.141384 0.073343 0.050010 5.56757 11.25563 2.08250 -0.017947 0.023953 -0.030110 3.78059 11.95200 3.91570 -0.068231 0.033592 0.022616 18.28740 11.65350 5.13450 0.008929 -0.064648 0.069760 19.00758 9.98751 7.12581 -0.013061 0.064019 0.096439 19.40026 14.27012 5.14359 -0.054920 -0.141018 0.139198 20.93408 15.33166 7.03962 0.069049 0.262003 0.221067 11.63105 9.54776 5.85147 0.011689 0.009649 -0.021577 10.14962 9.21765 8.37174 -0.232626 -0.016981 -0.051311 13.88666 11.11681 5.27451 0.019562 -0.065779 -0.078226 17.93494 7.38051 6.96541 0.169056 0.427559 0.993072 18.27079 7.70230 9.88072 -1.683714 -1.073697 -0.892690 18.37561 5.14474 5.08261 0.600458 0.004084 -0.422497 5.89115 9.99670 5.58781 0.006762 0.005829 0.002652 6.47796 11.58255 5.06379 0.012024 -0.014266 -0.001684 7.46357 10.87898 2.15000 0.073499 -0.054821 0.035141 7.62684 7.48995 4.97403 -0.006263 -0.012176 0.034281 8.73583 7.56491 3.58716 0.017358 -0.010137 -0.004094 6.98339 7.61698 3.31574 -0.028750 -0.032678 -0.020383 3.09023 9.27374 2.47571 0.017006 -0.004511 0.016801 3.41277 8.79422 4.16168 0.002964 0.004633 -0.016112 4.54996 8.34040 2.87670 -0.012931 0.016189 0.004139 5.00879 11.71866 1.43731 0.021069 -0.014871 0.022607 2.92536 11.69955 4.29662 0.024590 0.008107 -0.011523 11.09451 11.22312 3.88349 -0.038645 -0.004586 0.063732 10.55649 11.98265 6.15379 -0.017331 0.053371 0.037599 13.99488 8.47203 6.00837 -0.048361 0.064961 -0.068027 13.30765 9.13255 3.76369 -0.001625 0.002068 -0.016714 10.08548 7.48146 6.48741 -0.071053 -0.091704 -0.023636 12.20874 7.78140 7.67749 0.098030 -0.072813 0.057777 9.19641 9.54218 8.20093 0.149399 -0.054018 0.026408 10.62156 9.83239 9.02763 0.048809 0.055798 0.057275 14.61687 11.39256 4.61803 -0.042432 -0.000216 0.055975 14.01741 11.57344 6.17448 0.023027 0.011064 -0.014524 19.47336 12.79452 8.57398 0.014302 0.022379 0.009587 20.62166 12.39832 7.29153 0.020896 -0.001104 -0.011724 18.67714 12.48312 4.79076 0.020750 0.051689 -0.003432 16.72201 11.42462 8.62837 0.012138 0.006694 0.036916 16.06734 10.82817 7.08681 -0.047764 -0.016417 0.008221 16.25065 12.57915 7.35243 0.009721 -0.013711 0.013892 18.05145 16.50775 7.02832 0.007269 -0.013547 0.001829 18.14385 15.61010 8.56276 -0.000012 0.002718 -0.003952 17.11734 15.01414 7.24524 -0.006636 -0.013935 -0.006563 19.62071 15.01794 4.57220 0.044809 0.143590 -0.105677 20.94008 16.03256 7.71766 -0.005002 -0.211730 -0.207855 19.64388 8.32328 5.25752 0.010656 0.018927 0.131353 20.47665 8.01492 7.53242 0.047646 -0.033462 0.080812 16.09360 5.76977 6.15047 -0.030364 0.006173 0.030834 17.10068 7.26655 4.45703 0.015630 -0.067507 0.117705 16.06777 8.28117 8.67822 0.097727 -0.015093 0.047761 16.69079 5.91371 8.75203 0.095472 0.109688 0.067216 18.43585 8.63463 10.09795 0.406111 2.146445 0.579834 19.04272 7.13081 10.07242 1.448538 -1.019357 0.426175 19.12691 5.36517 4.40550 -0.534444 -0.122810 0.465418 18.66463 4.37401 5.68620 -0.064498 0.102228 -0.059461 ----------------------------------------------------------------------------------- total drift: 0.025145 -0.068821 0.008926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3923128471 eV energy without entropy= -383.4300352080 energy(sigma->0) = -383.40488697 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.506 0.017 2.196 3 0.671 1.503 0.017 2.191 4 0.672 1.493 0.013 2.178 5 0.673 1.507 0.017 2.196 6 0.671 1.504 0.017 2.192 7 0.667 0.962 0.335 1.964 8 0.672 0.959 0.318 1.949 9 0.677 0.957 0.263 1.897 10 0.678 0.980 0.236 1.895 11 0.680 0.983 0.235 1.898 12 0.666 0.959 0.335 1.960 13 0.672 0.960 0.319 1.951 14 0.673 0.966 0.275 1.914 15 0.679 0.987 0.243 1.909 16 0.679 0.973 0.229 1.881 17 1.244 2.948 0.010 4.202 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.200 21 1.244 2.949 0.010 4.203 22 1.234 2.980 0.005 4.219 23 1.242 2.954 0.010 4.206 24 1.245 2.941 0.010 4.197 25 0.973 2.191 0.006 3.170 26 0.963 2.235 0.014 3.212 27 0.965 2.232 0.014 3.210 28 0.974 2.193 0.006 3.173 29 0.966 2.286 0.016 3.268 30 0.963 2.223 0.013 3.200 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 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.151 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.155 0.006 0.000 0.162 62 0.153 0.006 0.000 0.159 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.150 0.001 0.000 0.151 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.174 0.005 0.000 0.179 70 0.172 0.005 0.000 0.177 71 0.156 0.004 0.000 0.160 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.80 3.03 91.95 total amount of memory used by VASP MPI-rank0 563029. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. 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): 703.078 User time (sec): 633.867 System time (sec): 69.210 Elapsed time (sec): 705.489 Maximum memory used (kb): 1304816. Average memory used (kb): N/A Minor page faults: 387288 Major page faults: 0 Voluntary context switches: 13326