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 10:23:24 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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.136 0.456 0.226- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.652 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.87 5 0.558 0.581 0.509- 57 1.10 56 1.10 55 1.11 12 1.85 6 0.597 0.776 0.488- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.268 0.490 0.283- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.168 0.535 0.243- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.358 0.539 0.358- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.444 0.473 0.348- 44 1.48 45 1.51 27 1.73 25 1.74 11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.611 0.577 0.447- 21 1.64 22 1.65 5 1.85 4 1.87 13 0.645 0.727 0.442- 24 1.67 23 1.67 4 1.87 6 1.89 14 0.638 0.422 0.437- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.572 0.322 0.366- 66 1.48 65 1.49 30 1.74 28 1.76 16 0.567 0.366 0.562- 68 1.49 67 1.50 29 1.70 28 1.77 17 0.281 0.520 0.183- 33 0.98 7 1.65 18 0.307 0.512 0.354- 9 1.65 7 1.65 19 0.192 0.562 0.149- 40 0.97 8 1.68 20 0.132 0.596 0.273- 41 0.97 8 1.67 21 0.600 0.586 0.340- 54 0.97 12 1.64 22 0.630 0.501 0.465- 14 1.64 12 1.65 23 0.640 0.715 0.332- 61 0.97 13 1.67 24 0.692 0.771 0.456- 62 0.98 13 1.67 25 0.392 0.474 0.398- 10 1.74 9 1.75 11 1.75 26 0.345 0.460 0.569- 49 1.02 48 1.02 11 1.73 27 0.457 0.557 0.338- 50 1.02 51 1.02 10 1.73 28 0.592 0.371 0.454- 14 1.74 15 1.76 16 1.77 29 0.602 0.386 0.647- 69 1.02 70 1.03 16 1.70 30 0.606 0.258 0.328- 72 1.01 71 1.02 15 1.74 31 0.203 0.499 0.382- 1 1.10 32 0.223 0.578 0.347- 1 1.10 33 0.256 0.543 0.153- 17 0.98 34 0.261 0.373 0.342- 2 1.10 35 0.298 0.377 0.250- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.110 0.462 0.176- 3 1.10 38 0.120 0.438 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.104 0.582 0.298- 20 0.97 42 0.375 0.559 0.269- 9 1.48 43 0.359 0.598 0.421- 9 1.50 44 0.473 0.430 0.405- 10 1.48 45 0.447 0.444 0.255- 10 1.51 46 0.342 0.371 0.445- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.558- 26 1.02 49 0.360 0.491 0.613- 26 1.02 50 0.488 0.565 0.313- 27 1.02 51 0.454 0.583 0.397- 27 1.02 52 0.646 0.642 0.561- 4 1.10 53 0.687 0.626 0.478- 4 1.11 54 0.614 0.624 0.311- 21 0.97 55 0.561 0.580 0.582- 5 1.11 56 0.541 0.536 0.485- 5 1.10 57 0.538 0.625 0.489- 5 1.10 58 0.595 0.827 0.458- 6 1.10 59 0.598 0.782 0.560- 6 1.10 60 0.564 0.752 0.473- 6 1.10 61 0.647 0.752 0.293- 23 0.97 62 0.692 0.804 0.504- 24 0.98 63 0.648 0.417 0.340- 14 1.49 64 0.677 0.401 0.492- 14 1.49 65 0.530 0.289 0.400- 15 1.49 66 0.564 0.364 0.287- 15 1.48 67 0.529 0.415 0.569- 16 1.50 68 0.550 0.297 0.572- 16 1.49 69 0.608 0.435 0.664- 29 1.02 70 0.629 0.356 0.662- 29 1.03 71 0.631 0.269 0.283- 30 1.02 72 0.615 0.219 0.367- 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) 0.214252380 0.527051470 0.323501020 0.266087120 0.396224650 0.276526230 0.136134330 0.455544190 0.225612650 0.651963660 0.640584300 0.488210150 0.558087870 0.581398590 0.508795720 0.596551150 0.775947690 0.487506110 0.268010240 0.489537380 0.282562160 0.167571480 0.535228780 0.243385540 0.358493010 0.539493280 0.358262850 0.444398710 0.472757460 0.347867710 0.373429560 0.421322020 0.482553290 0.611293390 0.576905000 0.446869610 0.645173410 0.726743960 0.442418090 0.637764040 0.422310740 0.437234880 0.571583150 0.321569440 0.365616060 0.567191270 0.366332510 0.561809700 0.280589440 0.520144380 0.183266760 0.306821790 0.511841510 0.354398970 0.191587990 0.562202560 0.149051080 0.132013000 0.595558130 0.272599500 0.600126150 0.585752450 0.340227380 0.630210430 0.500853250 0.465342360 0.639824140 0.715274010 0.332334950 0.692087620 0.770585280 0.456185240 0.391951220 0.474409420 0.397631890 0.344652590 0.459543110 0.568900330 0.457093630 0.556694130 0.338479810 0.591640610 0.370951620 0.454394420 0.602020320 0.385710120 0.647199060 0.606075330 0.257871260 0.327710440 0.202842780 0.498891730 0.382452520 0.222518510 0.577815800 0.347348960 0.255699450 0.542810180 0.153374940 0.260611720 0.372852900 0.342034540 0.297700150 0.376914670 0.249547770 0.239306510 0.379772810 0.231369410 0.109635470 0.462170030 0.175737590 0.120462550 0.438434650 0.287905210 0.158010860 0.415052920 0.202255840 0.172738920 0.584977360 0.106427470 0.103773270 0.582129240 0.298045390 0.374548700 0.559262110 0.269012770 0.358573160 0.597709650 0.420967730 0.472990680 0.430413830 0.404733970 0.446760590 0.444361230 0.254876390 0.341828320 0.371184970 0.444956400 0.413292150 0.387901780 0.522259660 0.312949920 0.476277340 0.557768950 0.360214030 0.490719740 0.612525080 0.488023960 0.565063470 0.312869780 0.453559900 0.582858060 0.396615170 0.645918090 0.642038250 0.560776470 0.687128810 0.625936630 0.477621560 0.614028080 0.623947310 0.311217940 0.560608760 0.580456010 0.582357920 0.541209870 0.535907240 0.485463290 0.538469060 0.625265680 0.489061100 0.595455860 0.826571790 0.458210040 0.598464550 0.782006350 0.560468290 0.564313030 0.752017970 0.472616370 0.647421080 0.752000970 0.292820350 0.692222610 0.803873820 0.503681610 0.648395450 0.417277100 0.340268040 0.676734950 0.401229490 0.491806550 0.530028600 0.289296580 0.399836130 0.563720240 0.364300010 0.286707350 0.529279800 0.415123850 0.569176000 0.549913410 0.296916530 0.572426910 0.608082080 0.434560840 0.663501060 0.629394910 0.356348520 0.661569210 0.630795800 0.268987520 0.283343710 0.615372070 0.219323270 0.367338820 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) 0.21425238 0.52705147 0.32350102 0.26608712 0.39622465 0.27652623 0.13613433 0.45554419 0.22561265 0.65196366 0.64058430 0.48821015 0.55808787 0.58139859 0.50879572 0.59655115 0.77594769 0.48750611 0.26801024 0.48953738 0.28256216 0.16757148 0.53522878 0.24338554 0.35849301 0.53949328 0.35826285 0.44439871 0.47275746 0.34786771 0.37342956 0.42132202 0.48255329 0.61129339 0.57690500 0.44686961 0.64517341 0.72674396 0.44241809 0.63776404 0.42231074 0.43723488 0.57158315 0.32156944 0.36561606 0.56719127 0.36633251 0.56180970 0.28058944 0.52014438 0.18326676 0.30682179 0.51184151 0.35439897 0.19158799 0.56220256 0.14905108 0.13201300 0.59555813 0.27259950 0.60012615 0.58575245 0.34022738 0.63021043 0.50085325 0.46534236 0.63982414 0.71527401 0.33233495 0.69208762 0.77058528 0.45618524 0.39195122 0.47440942 0.39763189 0.34465259 0.45954311 0.56890033 0.45709363 0.55669413 0.33847981 0.59164061 0.37095162 0.45439442 0.60202032 0.38571012 0.64719906 0.60607533 0.25787126 0.32771044 0.20284278 0.49889173 0.38245252 0.22251851 0.57781580 0.34734896 0.25569945 0.54281018 0.15337494 0.26061172 0.37285290 0.34203454 0.29770015 0.37691467 0.24954777 0.23930651 0.37977281 0.23136941 0.10963547 0.46217003 0.17573759 0.12046255 0.43843465 0.28790521 0.15801086 0.41505292 0.20225584 0.17273892 0.58497736 0.10642747 0.10377327 0.58212924 0.29804539 0.37454870 0.55926211 0.26901277 0.35857316 0.59770965 0.42096773 0.47299068 0.43041383 0.40473397 0.44676059 0.44436123 0.25487639 0.34182832 0.37118497 0.44495640 0.41329215 0.38790178 0.52225966 0.31294992 0.47627734 0.55776895 0.36021403 0.49071974 0.61252508 0.48802396 0.56506347 0.31286978 0.45355990 0.58285806 0.39661517 0.64591809 0.64203825 0.56077647 0.68712881 0.62593663 0.47762156 0.61402808 0.62394731 0.31121794 0.56060876 0.58045601 0.58235792 0.54120987 0.53590724 0.48546329 0.53846906 0.62526568 0.48906110 0.59545586 0.82657179 0.45821004 0.59846455 0.78200635 0.56046829 0.56431303 0.75201797 0.47261637 0.64742108 0.75200097 0.29282035 0.69222261 0.80387382 0.50368161 0.64839545 0.41727710 0.34026804 0.67673495 0.40122949 0.49180655 0.53002860 0.28929658 0.39983613 0.56372024 0.36430001 0.28670735 0.52927980 0.41512385 0.56917600 0.54991341 0.29691653 0.57242691 0.60808208 0.43456084 0.66350106 0.62939491 0.35634852 0.66156921 0.63079580 0.26898752 0.28334371 0.61537207 0.21932327 0.36733882 position of ions in cartesian coordinates (Angst): 6.42757140 10.54102940 4.85251530 7.98261360 7.92449300 4.14789345 4.08402990 9.11088380 3.38418975 19.55890980 12.81168600 7.32315225 16.74263610 11.62797180 7.63193580 17.89653450 15.51895380 7.31259165 8.04030720 9.79074760 4.23843240 5.02714440 10.70457560 3.65078310 10.75479030 10.78986560 5.37394275 13.33196130 9.45514920 5.21801565 11.20288680 8.42644040 7.23829935 18.33880170 11.53810000 6.70304415 19.35520230 14.53487920 6.63627135 19.13292120 8.44621480 6.55852320 17.14749450 6.43138880 5.48424090 17.01573810 7.32665020 8.42714550 8.41768320 10.40288760 2.74900140 9.20465370 10.23683020 5.31598455 5.74763970 11.24405120 2.23576620 3.96039000 11.91116260 4.08899250 18.00378450 11.71504900 5.10341070 18.90631290 10.01706500 6.98013540 19.19472420 14.30548020 4.98502425 20.76262860 15.41170560 6.84277860 11.75853660 9.48818840 5.96447835 10.33957770 9.19086220 8.53350495 13.71280890 11.13388260 5.07719715 17.74921830 7.41903240 6.81591630 18.06060960 7.71420240 9.70798590 18.18225990 5.15742520 4.91565660 6.08528340 9.97783460 5.73678780 6.67555530 11.55631600 5.21023440 7.67098350 10.85620360 2.30062410 7.81835160 7.45705800 5.13051810 8.93100450 7.53829340 3.74321655 7.17919530 7.59545620 3.47054115 3.28906410 9.24340060 2.63606385 3.61387650 8.76869300 4.31857815 4.74032580 8.30105840 3.03383760 5.18216760 11.69954720 1.59641205 3.11319810 11.64258480 4.47068085 11.23646100 11.18524220 4.03519155 10.75719480 11.95419300 6.31451595 14.18972040 8.60827660 6.07100955 13.40281770 8.88722460 3.82314585 10.25484960 7.42369940 6.67434600 12.39876450 7.75803560 7.83389490 9.38849760 9.52554680 8.36653425 10.80642090 9.81439480 9.18787620 14.64071880 11.30126940 4.69304670 13.60679700 11.65716120 5.94922755 19.37754270 12.84076500 8.41164705 20.61386430 12.51873260 7.16432340 18.42084240 12.47894620 4.66826910 16.81826280 11.60912020 8.73536880 16.23629610 10.71814480 7.28194935 16.15407180 12.50531360 7.33591650 17.86367580 16.53143580 6.87315060 17.95393650 15.64012700 8.40702435 16.92939090 15.04035940 7.08924555 19.42263240 15.04001940 4.39230525 20.76667830 16.07747640 7.55522415 19.45186350 8.34554200 5.10402060 20.30204850 8.02458980 7.37709825 15.90085800 5.78593160 5.99754195 16.91160720 7.28600020 4.30061025 15.87839400 8.30247700 8.53764000 16.49740230 5.93833060 8.58640365 18.24246240 8.69121680 9.95251590 18.88184730 7.12697040 9.92353815 18.92387400 5.37975040 4.25015565 18.46116210 4.38646540 5.51008230 -------------------------------------------------------------------------------------------------------- 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 563038. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8006. 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 2408 Maximum index for augmentation-charges 1420 (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) : 0.1447274E+04 (-0.4422427E+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 = 14577.64188914 -Hartree energ DENC = -20094.97431884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94939326 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04097530 eigenvalues EBANDS = -1105.23363387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.27425717 eV energy without entropy = 1447.23328187 energy(sigma->0) = 1447.26059873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216902E+04 (-0.1140078E+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 = 14577.64188914 -Hartree energ DENC = -20094.97431884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94939326 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05911504 eigenvalues EBANDS = -2322.15347875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.37255203 eV energy without entropy = 230.31343699 energy(sigma->0) = 230.35284702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5946442E+03 (-0.5914628E+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 = 14577.64188914 -Hartree energ DENC = -20094.97431884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94939326 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02306974 eigenvalues EBANDS = -2916.76162596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.27164049 eV energy without entropy = -364.29471023 energy(sigma->0) = -364.27933040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6886989E+02 (-0.6861234E+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 = 14577.64188914 -Hartree energ DENC = -20094.97431884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94939326 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02930638 eigenvalues EBANDS = -2985.63775738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.14153526 eV energy without entropy = -433.17084164 energy(sigma->0) = -433.15130406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1560019E+01 (-0.1557257E+01) number of electron 184.0000185 magnetization augmentation part 8.2794891 magnetization Broyden mixing: rms(total) = 0.42670E+01 rms(broyden)= 0.42646E+01 rms(prec ) = 0.44271E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20094.97431884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94939326 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02979140 eigenvalues EBANDS = -2987.19826121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.70155407 eV energy without entropy = -434.73134547 energy(sigma->0) = -434.71148454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4590894E+02 (-0.1493713E+02) number of electron 184.0000157 magnetization augmentation part 6.3800770 magnetization Broyden mixing: rms(total) = 0.20855E+01 rms(broyden)= 0.20848E+01 rms(prec ) = 0.21237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20523.93346871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24628896 PAW double counting = 10140.95565569 -9995.47025895 entropy T*S EENTRO = 0.02926001 eigenvalues EBANDS = -2532.50368151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.79260977 eV energy without entropy = -388.82186978 energy(sigma->0) = -388.80236311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3480292E+01 (-0.1288109E+01) number of electron 184.0000155 magnetization augmentation part 6.0914113 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20666.16777445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42575192 PAW double counting = 15060.70732358 -14915.93746913 entropy T*S EENTRO = 0.02062108 eigenvalues EBANDS = -2394.24436563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.31231791 eV energy without entropy = -385.33293898 energy(sigma->0) = -385.31919160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1461832E+01 (-0.1992121E+00) number of electron 184.0000155 magnetization augmentation part 6.1848552 magnetization Broyden mixing: rms(total) = 0.42669E+00 rms(broyden)= 0.42665E+00 rms(prec ) = 0.44553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 2.2888 1.0761 1.0761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20740.01878244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.43086074 PAW double counting = 17295.85023333 -17151.29431935 entropy T*S EENTRO = 0.02272505 eigenvalues EBANDS = -2322.72479845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.85048639 eV energy without entropy = -383.87321144 energy(sigma->0) = -383.85806141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5704952E+00 (-0.7156588E-01) number of electron 184.0000155 magnetization augmentation part 6.1581157 magnetization Broyden mixing: rms(total) = 0.10565E+00 rms(broyden)= 0.10550E+00 rms(prec ) = 0.12610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 2.3206 1.0562 1.0562 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20824.45244538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.63228746 PAW double counting = 18994.95677819 -18850.70521912 entropy T*S EENTRO = 0.03487953 eigenvalues EBANDS = -2241.62986664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27999122 eV energy without entropy = -383.31487075 energy(sigma->0) = -383.29161773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4541861E-01 (-0.3044173E-01) number of electron 184.0000154 magnetization augmentation part 6.1460522 magnetization Broyden mixing: rms(total) = 0.91979E-01 rms(broyden)= 0.91801E-01 rms(prec ) = 0.10999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2516 2.2450 1.4039 1.0450 1.0450 0.5190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20842.25686227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11635470 PAW double counting = 19062.21721547 -18917.93891789 entropy T*S EENTRO = 0.03349604 eigenvalues EBANDS = -2224.28945338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23457261 eV energy without entropy = -383.26806865 energy(sigma->0) = -383.24573795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3178768E-01 (-0.1699727E-01) number of electron 184.0000154 magnetization augmentation part 6.1459837 magnetization Broyden mixing: rms(total) = 0.68324E-01 rms(broyden)= 0.68129E-01 rms(prec ) = 0.84226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 2.0948 2.0948 1.1411 1.1411 0.9082 0.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20856.22480145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32828757 PAW double counting = 19041.49691026 -18897.15926101 entropy T*S EENTRO = 0.04170146 eigenvalues EBANDS = -2210.56921649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20278493 eV energy without entropy = -383.24448639 energy(sigma->0) = -383.21668542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3074454E-01 (-0.6068565E-02) number of electron 184.0000154 magnetization augmentation part 6.1453050 magnetization Broyden mixing: rms(total) = 0.36115E-01 rms(broyden)= 0.35960E-01 rms(prec ) = 0.50300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 2.5163 2.5163 1.0920 1.0920 0.9443 0.9443 0.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20877.01402881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68395956 PAW double counting = 19045.16518957 -18900.76263343 entropy T*S EENTRO = 0.04179806 eigenvalues EBANDS = -2190.16992008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17204039 eV energy without entropy = -383.21383845 energy(sigma->0) = -383.18597308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1023259E-01 (-0.3251910E-02) number of electron 184.0000154 magnetization augmentation part 6.1426870 magnetization Broyden mixing: rms(total) = 0.29432E-01 rms(broyden)= 0.29363E-01 rms(prec ) = 0.38486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 2.5722 2.5722 1.0958 1.0958 0.8630 0.8630 0.6939 0.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20896.44380602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00932291 PAW double counting = 19041.92943523 -18897.49442265 entropy T*S EENTRO = 0.04320800 eigenvalues EBANDS = -2171.08914001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16180780 eV energy without entropy = -383.20501580 energy(sigma->0) = -383.17621047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2453794E-02 (-0.7576377E-03) number of electron 184.0000154 magnetization augmentation part 6.1396030 magnetization Broyden mixing: rms(total) = 0.17099E-01 rms(broyden)= 0.17060E-01 rms(prec ) = 0.26498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 3.0260 2.5631 1.1648 1.1648 0.9298 0.9013 0.9013 0.6324 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20901.64807758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05509452 PAW double counting = 19026.66397395 -18882.22313877 entropy T*S EENTRO = 0.04099960 eigenvalues EBANDS = -2165.93670805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16426160 eV energy without entropy = -383.20526119 energy(sigma->0) = -383.17792813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5348961E-02 (-0.4342314E-03) number of electron 184.0000154 magnetization augmentation part 6.1393533 magnetization Broyden mixing: rms(total) = 0.14851E-01 rms(broyden)= 0.14844E-01 rms(prec ) = 0.20935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 3.3984 2.5270 1.3104 1.3104 1.0917 0.8716 0.8716 0.8707 0.6242 0.3720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20913.06883816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17586492 PAW double counting = 19007.57891667 -18863.12322119 entropy T*S EENTRO = 0.04040608 eigenvalues EBANDS = -2154.65633361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16961056 eV energy without entropy = -383.21001663 energy(sigma->0) = -383.18307925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9513998E-02 (-0.3686806E-03) number of electron 184.0000154 magnetization augmentation part 6.1383143 magnetization Broyden mixing: rms(total) = 0.88872E-02 rms(broyden)= 0.88753E-02 rms(prec ) = 0.13131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 4.1617 2.4753 1.9554 1.0393 1.0393 1.1182 1.0509 1.0509 0.6679 0.6679 0.3722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20921.60951235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24703734 PAW double counting = 18993.43116504 -18848.97391606 entropy T*S EENTRO = 0.04040434 eigenvalues EBANDS = -2146.19789759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17912456 eV energy without entropy = -383.21952889 energy(sigma->0) = -383.19259267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1080276E-01 (-0.2480858E-03) number of electron 184.0000154 magnetization augmentation part 6.1383652 magnetization Broyden mixing: rms(total) = 0.53280E-02 rms(broyden)= 0.53245E-02 rms(prec ) = 0.77627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5499 5.3453 2.5667 2.5667 1.1431 1.1431 0.9879 0.9879 1.1293 1.0181 0.6689 0.6689 0.3722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20929.31199690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28754834 PAW double counting = 18984.26810550 -18839.80695770 entropy T*S EENTRO = 0.04024978 eigenvalues EBANDS = -2138.55047108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18992732 eV energy without entropy = -383.23017710 energy(sigma->0) = -383.20334391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1034830E-01 (-0.1269323E-03) number of electron 184.0000154 magnetization augmentation part 6.1387886 magnetization Broyden mixing: rms(total) = 0.43666E-02 rms(broyden)= 0.43631E-02 rms(prec ) = 0.54454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 5.7957 2.6990 2.4885 1.2306 1.2306 1.0050 1.0050 1.0435 0.9408 0.9408 0.3722 0.6347 0.6347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20933.81117427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30015101 PAW double counting = 18984.91644454 -18840.45491283 entropy T*S EENTRO = 0.04012755 eigenvalues EBANDS = -2134.07450635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20027562 eV energy without entropy = -383.24040316 energy(sigma->0) = -383.21365147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4212412E-02 (-0.3235117E-04) number of electron 184.0000154 magnetization augmentation part 6.1386888 magnetization Broyden mixing: rms(total) = 0.44375E-02 rms(broyden)= 0.44318E-02 rms(prec ) = 0.52789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 5.8966 2.7865 2.4908 1.4154 1.4154 1.0166 1.0166 1.1379 1.0311 1.0311 0.3722 0.8324 0.6777 0.6777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20934.71021170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29936039 PAW double counting = 18987.08350841 -18842.62137900 entropy T*S EENTRO = 0.04018085 eigenvalues EBANDS = -2133.17954171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20448803 eV energy without entropy = -383.24466888 energy(sigma->0) = -383.21788165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 297 total energy-change (2. order) :-0.6145263E-02 (-0.4016348E-04) number of electron 184.0000154 magnetization augmentation part 6.1383647 magnetization Broyden mixing: rms(total) = 0.19833E-02 rms(broyden)= 0.19791E-02 rms(prec ) = 0.26185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 6.8007 3.2058 2.2769 2.2769 1.2042 1.2042 1.0390 1.0390 1.0390 1.0390 0.9563 0.3722 0.8109 0.6757 0.6757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20935.39406710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29145622 PAW double counting = 18994.99770042 -18850.53500489 entropy T*S EENTRO = 0.03987439 eigenvalues EBANDS = -2132.49418706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21063329 eV energy without entropy = -383.25050768 energy(sigma->0) = -383.22392476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3679838E-02 (-0.1787924E-04) number of electron 184.0000154 magnetization augmentation part 6.1382470 magnetization Broyden mixing: rms(total) = 0.17515E-02 rms(broyden)= 0.17500E-02 rms(prec ) = 0.20894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6839 7.3810 3.5777 2.3841 2.3841 1.1413 1.1413 1.1989 1.1989 1.0188 1.0188 0.9885 0.9885 0.3722 0.7994 0.6744 0.6744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.01167827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28521730 PAW double counting = 18997.46074625 -18852.99713324 entropy T*S EENTRO = 0.03980181 eigenvalues EBANDS = -2131.87486172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21431313 eV energy without entropy = -383.25411494 energy(sigma->0) = -383.22758040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1699136E-02 (-0.8017689E-05) number of electron 184.0000154 magnetization augmentation part 6.1383521 magnetization Broyden mixing: rms(total) = 0.81804E-03 rms(broyden)= 0.81591E-03 rms(prec ) = 0.11011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7124 7.6121 4.0636 2.4373 2.4373 1.1908 1.1908 1.2415 1.2415 1.0039 1.0039 1.1427 1.0001 1.0001 0.3722 0.8251 0.6741 0.6741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.21117856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28113683 PAW double counting = 18996.60206157 -18852.13820882 entropy T*S EENTRO = 0.03985436 eigenvalues EBANDS = -2131.67327238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21601227 eV energy without entropy = -383.25586663 energy(sigma->0) = -383.22929705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1154757E-02 (-0.3766595E-05) number of electron 184.0000154 magnetization augmentation part 6.1382454 magnetization Broyden mixing: rms(total) = 0.64177E-03 rms(broyden)= 0.64113E-03 rms(prec ) = 0.81684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7796 8.0233 4.5379 2.6115 2.6115 1.6282 1.6282 1.1712 1.1712 1.0044 1.0044 1.1148 1.1148 0.3722 0.9018 0.9018 0.8867 0.6745 0.6745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.31996768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28037544 PAW double counting = 18996.92620529 -18852.46279789 entropy T*S EENTRO = 0.03978785 eigenvalues EBANDS = -2131.56436476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21716702 eV energy without entropy = -383.25695487 energy(sigma->0) = -383.23042964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8127086E-03 (-0.3743622E-05) number of electron 184.0000154 magnetization augmentation part 6.1382982 magnetization Broyden mixing: rms(total) = 0.29964E-03 rms(broyden)= 0.29925E-03 rms(prec ) = 0.40173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7892 8.2470 5.0892 2.6028 2.6028 1.9800 1.1387 1.1387 1.3021 1.3021 1.0007 1.0007 1.1248 1.1248 0.3722 0.8879 0.8659 0.8659 0.6746 0.6746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.38457007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27921396 PAW double counting = 18995.44639979 -18850.98293312 entropy T*S EENTRO = 0.03979166 eigenvalues EBANDS = -2131.49947669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21797973 eV energy without entropy = -383.25777140 energy(sigma->0) = -383.23124362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1934508E-03 (-0.4223076E-06) number of electron 184.0000154 magnetization augmentation part 6.1382884 magnetization Broyden mixing: rms(total) = 0.23487E-03 rms(broyden)= 0.23454E-03 rms(prec ) = 0.31018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8094 8.4015 5.2961 2.8737 2.6002 1.7874 1.7874 1.1783 1.1783 0.3722 1.3155 0.9987 0.9987 1.1421 1.1421 0.6744 0.6744 1.0810 0.9038 0.9038 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.40505267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27922470 PAW double counting = 18995.45360331 -18850.99030878 entropy T*S EENTRO = 0.03979108 eigenvalues EBANDS = -2131.47902556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21817318 eV energy without entropy = -383.25796426 energy(sigma->0) = -383.23143688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1673265E-03 (-0.6001392E-06) number of electron 184.0000154 magnetization augmentation part 6.1383005 magnetization Broyden mixing: rms(total) = 0.24241E-03 rms(broyden)= 0.24228E-03 rms(prec ) = 0.27604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8220 8.5865 5.6650 3.1481 2.5025 2.0506 2.0506 1.1212 1.1212 0.3722 0.9942 0.9942 1.1999 1.1999 1.1764 1.1764 0.6744 0.6744 0.8902 0.8902 0.9255 0.8493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.42260086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27907326 PAW double counting = 18995.17531854 -18850.71196781 entropy T*S EENTRO = 0.03978058 eigenvalues EBANDS = -2131.46153897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21834051 eV energy without entropy = -383.25812109 energy(sigma->0) = -383.23160070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5709573E-04 (-0.1907600E-06) number of electron 184.0000154 magnetization augmentation part 6.1382931 magnetization Broyden mixing: rms(total) = 0.16859E-03 rms(broyden)= 0.16856E-03 rms(prec ) = 0.19328E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8275 8.5921 5.9050 3.3478 2.4067 2.4067 1.6122 1.4716 1.4716 1.1738 1.1738 0.3722 0.9982 0.9982 1.1673 1.1673 0.6745 0.6745 1.0516 0.9537 0.9537 0.8165 0.8165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.43478231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27917611 PAW double counting = 18995.30809444 -18850.84477844 entropy T*S EENTRO = 0.03977197 eigenvalues EBANDS = -2131.44947411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21839761 eV energy without entropy = -383.25816957 energy(sigma->0) = -383.23165493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3924329E-04 (-0.2587259E-06) number of electron 184.0000154 magnetization augmentation part 6.1382743 magnetization Broyden mixing: rms(total) = 0.14821E-03 rms(broyden)= 0.14805E-03 rms(prec ) = 0.16370E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8478 8.7131 6.1700 3.7352 2.5587 2.2530 2.1443 1.1295 1.1295 1.3525 1.3525 1.2032 1.2032 0.3722 1.0123 1.0123 1.1486 1.1486 0.6744 0.6744 0.8726 0.8726 0.8835 0.8835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.44341490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27932728 PAW double counting = 18995.39527163 -18850.93199103 entropy T*S EENTRO = 0.03976448 eigenvalues EBANDS = -2131.44098905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21843685 eV energy without entropy = -383.25820133 energy(sigma->0) = -383.23169168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2377508E-04 (-0.1087299E-06) number of electron 184.0000154 magnetization augmentation part 6.1382786 magnetization Broyden mixing: rms(total) = 0.11742E-03 rms(broyden)= 0.11738E-03 rms(prec ) = 0.12598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8496 8.7625 6.4875 4.0646 2.5917 2.5917 1.7881 1.7881 1.1317 1.1317 1.2185 1.2185 0.3722 1.0064 1.0064 1.1632 1.1632 0.6744 0.6744 1.0223 0.9794 0.9794 0.8766 0.8766 0.8204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.44809853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27923734 PAW double counting = 18995.37191686 -18850.90859938 entropy T*S EENTRO = 0.03976590 eigenvalues EBANDS = -2131.43627755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21846062 eV energy without entropy = -383.25822653 energy(sigma->0) = -383.23171593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8357412E-05 (-0.5091766E-07) number of electron 184.0000154 magnetization augmentation part 6.1382786 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.64188914 -Hartree energ DENC = -20936.45060653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27927034 PAW double counting = 18995.38419916 -18850.92088311 entropy T*S EENTRO = 0.03976530 eigenvalues EBANDS = -2131.43380888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21846898 eV energy without entropy = -383.25823428 energy(sigma->0) = -383.23172408 -------------------------------------------------------------------------------------------------------- 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 -57.4969 2 -57.3675 3 -57.9198 4 -57.7109 5 -57.4986 6 -58.0482 7 -92.9888 8 -93.4442 9 -92.9539 10 -92.7117 11 -92.7531 12 -93.1413 13 -93.6306 14 -93.1495 15 -92.8595 16 -92.8779 17 -79.3267 18 -79.6462 19 -80.3634 20 -80.1760 21 -79.6671 22 -79.8171 23 -80.4818 24 -80.2822 25 -71.9209 26 -72.1974 27 -72.1198 28 -71.9586 29 -72.4932 30 -72.2776 31 -41.6526 32 -41.5450 33 -43.3681 34 -41.1552 35 -41.1160 36 -41.2197 37 -41.7349 38 -41.7717 39 -41.6946 40 -44.7255 41 -44.6506 42 -39.6542 43 -39.7506 44 -39.7345 45 -39.6663 46 -39.6615 47 -39.7634 48 -42.8263 49 -42.8980 50 -42.8019 51 -42.8527 52 -41.8492 53 -41.7114 54 -43.7890 55 -41.3538 56 -41.3482 57 -41.4044 58 -41.7937 59 -41.8260 60 -41.7649 61 -44.8052 62 -44.6564 63 -39.9317 64 -39.8658 65 -39.8564 66 -39.9445 67 -39.7063 68 -39.8942 69 -43.1326 70 -43.0478 71 -42.9509 72 -43.0608 E-fermi : -5.1543 XC(G=0): -1.0313 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0298 2.00000 2 -24.9437 2.00000 3 -24.4856 2.00000 4 -24.3963 2.00000 5 -24.2762 2.00000 6 -24.0208 2.00000 7 -23.7335 2.00000 8 -23.4939 2.00000 9 -20.6328 2.00000 10 -20.5763 2.00000 11 -20.3853 2.00000 12 -20.2793 2.00000 13 -19.5263 2.00000 14 -19.4710 2.00000 15 -17.3039 2.00000 16 -17.1906 2.00000 17 -16.8340 2.00000 18 -16.6540 2.00000 19 -16.3988 2.00000 20 -16.2227 2.00000 21 -13.7207 2.00000 22 -13.5325 2.00000 23 -13.3995 2.00000 24 -13.1571 2.00000 25 -12.8169 2.00000 26 -12.7836 2.00000 27 -12.5473 2.00000 28 -12.4338 2.00000 29 -12.3596 2.00000 30 -12.0613 2.00000 31 -11.8460 2.00000 32 -11.5494 2.00000 33 -11.5432 2.00000 34 -11.3865 2.00000 35 -11.2407 2.00000 36 -11.2063 2.00000 37 -10.5940 2.00000 38 -10.4735 2.00000 39 -10.2889 2.00000 40 -10.1396 2.00000 41 -10.0340 2.00000 42 -9.8838 2.00000 43 -9.8300 2.00000 44 -9.7380 2.00000 45 -9.6795 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98 -0.1370 -0.00000 99 -0.0554 -0.00000 100 0.0028 -0.00000 101 0.1663 -0.00000 102 0.2237 0.00000 103 0.2320 0.00000 104 0.3410 0.00000 105 0.3779 0.00000 106 0.3945 0.00000 107 0.5042 0.00000 108 0.5258 0.00000 109 0.5373 0.00000 110 0.5992 0.00000 111 0.6187 0.00000 112 0.6641 0.00000 113 0.6892 0.00000 114 0.7081 0.00000 115 0.7558 0.00000 116 0.7795 0.00000 117 0.8021 0.00000 118 0.8232 0.00000 119 0.8519 0.00000 120 0.8764 0.00000 121 0.8936 0.00000 122 0.9128 0.00000 123 0.9605 0.00000 124 1.0348 0.00000 125 1.0564 0.00000 126 1.0767 0.00000 127 1.1012 0.00000 128 1.1067 0.00000 129 1.1606 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 10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.530 17.990 0.002 0.004 -0.001 -0.006 -0.014 0.004 0.001 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4837.92548 4167.45533 5572.24857 623.81937 -481.48151 1262.82255 Hartree 6823.96730 6290.61515 7821.86862 547.05555 -410.69181 1233.50940 E(xc) -723.82215 -724.21299 -724.11589 0.14869 -0.25271 -0.21597 Local -13647.76672-12448.94790-15366.44167 -1167.70641 872.41941 -2502.26599 n-local -65.41522 -61.46674 -62.91566 -0.49147 0.06537 -0.96598 augment 10.81128 10.23899 9.89026 -0.28435 1.44135 0.02381 Kinetic 2743.59140 2742.26964 2725.62055 -0.95647 16.99840 8.53821 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.9458763 -11.2857756 -11.0824803 1.5849139 -1.5015055 1.4460287 in kB -1.4145225 -2.0090904 -1.9728999 0.2821459 -0.2672976 0.2574216 external PRESSURE = -1.7988376 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.136157 -0.087656 -0.064631 5.02714 10.70458 3.65078 -0.013603 0.070824 -0.050497 10.75479 10.78987 5.37394 -0.149737 -0.092165 0.045045 13.33196 9.45515 5.21802 -0.306901 -0.077260 -0.092982 11.20289 8.42644 7.23830 -0.114873 -0.004902 0.217696 18.33880 11.53810 6.70304 0.113251 -0.150241 0.267829 19.35520 14.53488 6.63627 0.034585 0.146402 -0.004363 19.13292 8.44621 6.55852 -0.067180 -0.055087 -0.039126 17.14749 6.43139 5.48424 0.210067 -0.272803 0.278146 17.01574 7.32665 8.42715 -0.572774 0.063162 -0.772323 8.41768 10.40289 2.74900 -0.078359 0.093803 -0.041037 9.20465 10.23683 5.31598 -0.085164 0.016593 0.054755 5.74764 11.24405 2.23577 0.063797 -0.083367 0.140477 3.96039 11.91116 4.08899 0.064468 0.000137 -0.064397 18.00378 11.71505 5.10341 -0.075133 -0.174628 -0.270820 18.90631 10.01706 6.98014 0.092520 -0.022458 -0.000222 19.19472 14.30548 4.98502 0.064732 -0.028301 -0.036721 20.76263 15.41171 6.84278 -0.083804 0.220498 0.184679 11.75854 9.48819 5.96448 0.068382 -0.005255 -0.112966 10.33958 9.19086 8.53350 -0.147910 0.047208 -0.163126 13.71281 11.13388 5.07720 0.394384 -0.030034 0.171277 17.74922 7.41903 6.81592 -0.002708 0.061629 0.197599 18.06061 7.71420 9.70799 0.984105 -0.007301 0.651977 18.18226 5.15743 4.91566 -0.037277 0.367953 -0.212316 6.08528 9.97783 5.73679 -0.018839 -0.017461 0.019311 6.67556 11.55632 5.21023 -0.013834 0.006579 -0.017789 7.67098 10.85620 2.30062 0.071760 -0.066210 0.048556 7.81835 7.45706 5.13052 0.009771 0.019048 -0.004233 8.93100 7.53829 3.74322 -0.006095 0.004127 0.016793 7.17920 7.59546 3.47054 0.002637 -0.009940 0.004062 3.28906 9.24340 2.63606 -0.038411 -0.009227 -0.032832 3.61388 8.76869 4.31858 -0.022177 -0.014381 0.030179 4.74033 8.30106 3.03384 0.031914 0.011560 -0.010355 5.18217 11.69955 1.59641 -0.078314 0.068774 -0.097391 3.11320 11.64258 4.47068 -0.091862 -0.018479 0.035857 11.23646 11.18524 4.03519 -0.112049 0.052026 -0.154160 10.75719 11.95419 6.31452 0.029178 -0.040544 -0.030767 14.18972 8.60828 6.07101 0.268162 -0.220585 0.212876 13.40282 8.88722 3.82315 -0.104391 0.082376 0.165492 10.25485 7.42370 6.67435 -0.004676 -0.023828 0.011099 12.39876 7.75804 7.83389 -0.017546 0.041918 -0.076067 9.38850 9.52555 8.36653 0.127832 -0.095824 -0.011836 10.80642 9.81439 9.18788 0.101717 -0.022779 -0.010227 14.64072 11.30127 4.69305 0.147214 0.352178 -0.153075 13.60680 11.65716 5.94923 0.171232 0.021789 -0.036861 19.37754 12.84076 8.41165 0.179552 0.068014 0.049188 20.61386 12.51873 7.16432 -0.164793 -0.019592 -0.016722 18.42084 12.47895 4.66827 0.077665 0.234814 -0.062448 16.81826 11.60912 8.73537 0.035679 -0.091761 -0.266727 16.23630 10.71814 7.28195 -0.417163 -0.008137 0.191587 16.15407 12.50531 7.33592 -0.121852 0.018813 0.001159 17.86368 16.53144 6.87315 0.051290 -0.095266 -0.003413 17.95394 15.64013 8.40702 0.018548 -0.026922 -0.023184 16.92939 15.04036 7.08925 0.083767 -0.041723 -0.010688 19.42263 15.04002 4.39231 -0.013538 -0.009621 0.068356 20.76668 16.07748 7.55522 0.016605 -0.164059 -0.215677 19.45186 8.34554 5.10402 0.052858 -0.016190 -0.047771 20.30205 8.02459 7.37710 0.036403 -0.110108 0.008210 15.90086 5.78593 5.99754 0.033826 0.072407 -0.036856 16.91161 7.28600 4.30061 -0.047047 0.102968 -0.137290 15.87839 8.30248 8.53764 0.129113 -0.091981 -0.019356 16.49740 5.93833 8.58640 0.060284 -0.041392 0.036716 18.24246 8.69122 9.95252 -0.053524 -0.278470 -0.051063 18.88185 7.12697 9.92354 -0.473056 0.377401 -0.104889 18.92387 5.37975 4.25016 -0.110895 -0.022953 0.086394 18.46116 4.38647 5.51008 0.008655 -0.136416 0.154057 ----------------------------------------------------------------------------------- total drift: 0.009334 -0.016124 0.000199 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2184689820 eV energy without entropy= -383.2582342819 energy(sigma->0) = -383.23172408 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.182 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.672 1.494 0.013 2.179 5 0.673 1.512 0.017 2.202 6 0.671 1.498 0.017 2.185 7 0.667 0.963 0.336 1.967 8 0.673 0.961 0.318 1.952 9 0.680 0.967 0.270 1.918 10 0.684 0.991 0.239 1.914 11 0.678 0.979 0.234 1.891 12 0.669 0.976 0.347 1.991 13 0.671 0.952 0.314 1.937 14 0.673 0.965 0.275 1.913 15 0.678 0.975 0.231 1.885 16 0.680 0.984 0.240 1.903 17 1.243 2.949 0.010 4.202 18 1.237 2.974 0.005 4.216 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.243 2.959 0.010 4.212 22 1.234 2.980 0.004 4.218 23 1.241 2.953 0.010 4.204 24 1.246 2.938 0.010 4.194 25 0.973 2.201 0.006 3.180 26 0.964 2.227 0.014 3.205 27 0.976 2.220 0.015 3.211 28 0.974 2.185 0.006 3.165 29 0.962 2.236 0.013 3.212 30 0.964 2.231 0.014 3.208 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.152 44 0.154 0.001 0.000 0.155 45 0.150 0.001 0.000 0.150 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 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 0.160 54 0.150 0.006 0.000 0.157 55 0.160 0.002 0.000 0.163 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 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.151 68 0.152 0.001 0.000 0.153 69 0.159 0.004 0.000 0.163 70 0.157 0.004 0.000 0.161 71 0.160 0.004 0.000 0.164 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.12 55.78 3.04 91.94 total amount of memory used by VASP MPI-rank0 563038. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8006. 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): 673.240 User time (sec): 602.330 System time (sec): 70.910 Elapsed time (sec): 674.343 Maximum memory used (kb): 1292992. Average memory used (kb): N/A Minor page faults: 372424 Major page faults: 0 Voluntary context switches: 12566