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 04:25:54 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.222 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.274 0.395 0.288- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.238- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.642 0.476- 52 1.10 53 1.11 13 1.86 12 1.87 5 0.548 0.583 0.490- 57 1.10 56 1.11 55 1.11 12 1.86 6 0.589 0.777 0.476- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.275 0.489 0.295- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.453 0.473 0.364- 44 1.51 45 1.51 27 1.73 25 1.74 11 0.381 0.420 0.496- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.603 0.578 0.433- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.637 0.728 0.431- 24 1.66 23 1.67 4 1.86 6 1.88 14 0.630 0.423 0.425- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.565 0.322 0.354- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.288 0.521 0.197- 33 0.98 7 1.65 18 0.315 0.510 0.366- 9 1.65 7 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.283- 41 0.97 8 1.67 21 0.596 0.585 0.324- 54 0.98 12 1.66 22 0.620 0.501 0.452- 14 1.64 12 1.65 23 0.632 0.716 0.321- 61 0.97 13 1.67 24 0.684 0.769 0.446- 62 0.97 13 1.66 25 0.400 0.474 0.411- 10 1.74 9 1.75 11 1.76 26 0.352 0.458 0.581- 49 1.02 48 1.02 11 1.73 27 0.468 0.556 0.361- 50 1.02 51 1.02 10 1.73 28 0.584 0.371 0.443- 14 1.74 15 1.76 16 1.76 29 0.595 0.387 0.636- 70 1.02 69 1.02 16 1.72 30 0.599 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.395- 1 1.10 32 0.229 0.577 0.361- 1 1.10 33 0.263 0.542 0.166- 17 0.98 34 0.268 0.372 0.354- 2 1.10 35 0.305 0.376 0.261- 2 1.10 36 0.247 0.378 0.243- 2 1.10 37 0.117 0.461 0.188- 3 1.10 38 0.128 0.437 0.300- 3 1.10 39 0.166 0.415 0.214- 3 1.10 40 0.181 0.583 0.118- 19 0.97 41 0.111 0.583 0.309- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.366 0.597 0.432- 9 1.50 44 0.480 0.425 0.421- 10 1.51 45 0.457 0.449 0.269- 10 1.51 46 0.349 0.371 0.455- 11 1.49 47 0.421 0.387 0.534- 11 1.49 48 0.320 0.475 0.570- 26 1.02 49 0.368 0.489 0.625- 26 1.02 50 0.496 0.566 0.325- 27 1.02 51 0.467 0.578 0.422- 27 1.02 52 0.635 0.642 0.549- 4 1.10 53 0.677 0.623 0.465- 4 1.11 54 0.608 0.626 0.297- 21 0.98 55 0.548 0.578 0.563- 5 1.11 56 0.532 0.539 0.458- 5 1.11 57 0.530 0.630 0.471- 5 1.10 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.549- 6 1.10 60 0.557 0.753 0.461- 6 1.10 61 0.640 0.753 0.283- 23 0.97 62 0.684 0.804 0.492- 24 0.97 63 0.641 0.418 0.328- 14 1.50 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.387- 15 1.49 66 0.556 0.365 0.275- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.542 0.299 0.561- 16 1.49 69 0.601 0.435 0.651- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.624 0.271 0.273- 30 1.02 72 0.609 0.222 0.358- 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) 0.221519580 0.525688080 0.336429550 0.273510080 0.395446740 0.287751250 0.143331850 0.454509380 0.237693550 0.642530590 0.641751600 0.476398200 0.547870040 0.583269570 0.489676660 0.588792650 0.777062250 0.475961680 0.275320260 0.488644640 0.294502410 0.174894950 0.534207350 0.255512790 0.366331980 0.538039130 0.370128190 0.453279880 0.472629990 0.364040620 0.380734080 0.420001470 0.495862890 0.602724440 0.577942690 0.432908030 0.636959210 0.727708260 0.430884650 0.629782910 0.423109140 0.424715020 0.564560230 0.322124950 0.354355560 0.559517240 0.367978470 0.549598370 0.287979840 0.521452730 0.196554790 0.314778080 0.509618340 0.365960120 0.199364870 0.560371430 0.161294340 0.139467990 0.595161560 0.282682000 0.595714190 0.585435660 0.323504030 0.620490230 0.501355640 0.452297930 0.632284670 0.715908060 0.320737280 0.684286650 0.769291820 0.446423060 0.400208930 0.473566630 0.410908920 0.351932750 0.458417210 0.581425150 0.467867820 0.556317960 0.360751550 0.584136530 0.371425790 0.443089460 0.595076500 0.386760660 0.636053660 0.599434460 0.259430210 0.316683190 0.209927510 0.497109660 0.394944870 0.229452090 0.576512530 0.360539250 0.262549420 0.541902330 0.165985070 0.268309690 0.372403560 0.353546320 0.305214250 0.376391330 0.260950630 0.246728710 0.378468440 0.242977890 0.116794730 0.460741930 0.187686280 0.127761150 0.436846000 0.299908270 0.165654120 0.414569410 0.214141220 0.180775910 0.583156560 0.118046130 0.111116460 0.582688030 0.308623650 0.382726660 0.557663760 0.280177120 0.365945930 0.596847720 0.432010010 0.479839480 0.424980230 0.420721530 0.456801270 0.449499220 0.268704530 0.349331970 0.370573230 0.455433060 0.420827070 0.386510020 0.534434690 0.320356290 0.475256510 0.569767030 0.368037050 0.489242670 0.624967360 0.496289540 0.565812990 0.325284370 0.467429920 0.578458910 0.422338990 0.635348530 0.641651570 0.548575250 0.676836430 0.623490530 0.464724570 0.608197730 0.626239570 0.297422440 0.548384120 0.577894340 0.563350840 0.531691640 0.539455030 0.458256600 0.530412630 0.629602860 0.471448690 0.588026770 0.827508190 0.446567510 0.590812970 0.782766980 0.548860540 0.556652850 0.753104240 0.460800030 0.639947940 0.753348840 0.282541500 0.684345630 0.803780200 0.491817860 0.641029690 0.418464840 0.327700510 0.668921510 0.403016900 0.479727280 0.522804080 0.290152600 0.387319690 0.556392150 0.365225370 0.274782380 0.522655430 0.417507680 0.557358780 0.542252180 0.298543650 0.561063370 0.601160740 0.435490810 0.651373090 0.622008510 0.357672560 0.649737030 0.624147410 0.270555010 0.272630400 0.609096210 0.221568720 0.357776570 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) 0.22151958 0.52568808 0.33642955 0.27351008 0.39544674 0.28775125 0.14333185 0.45450938 0.23769355 0.64253059 0.64175160 0.47639820 0.54787004 0.58326957 0.48967666 0.58879265 0.77706225 0.47596168 0.27532026 0.48864464 0.29450241 0.17489495 0.53420735 0.25551279 0.36633198 0.53803913 0.37012819 0.45327988 0.47262999 0.36404062 0.38073408 0.42000147 0.49586289 0.60272444 0.57794269 0.43290803 0.63695921 0.72770826 0.43088465 0.62978291 0.42310914 0.42471502 0.56456023 0.32212495 0.35435556 0.55951724 0.36797847 0.54959837 0.28797984 0.52145273 0.19655479 0.31477808 0.50961834 0.36596012 0.19936487 0.56037143 0.16129434 0.13946799 0.59516156 0.28268200 0.59571419 0.58543566 0.32350403 0.62049023 0.50135564 0.45229793 0.63228467 0.71590806 0.32073728 0.68428665 0.76929182 0.44642306 0.40020893 0.47356663 0.41090892 0.35193275 0.45841721 0.58142515 0.46786782 0.55631796 0.36075155 0.58413653 0.37142579 0.44308946 0.59507650 0.38676066 0.63605366 0.59943446 0.25943021 0.31668319 0.20992751 0.49710966 0.39494487 0.22945209 0.57651253 0.36053925 0.26254942 0.54190233 0.16598507 0.26830969 0.37240356 0.35354632 0.30521425 0.37639133 0.26095063 0.24672871 0.37846844 0.24297789 0.11679473 0.46074193 0.18768628 0.12776115 0.43684600 0.29990827 0.16565412 0.41456941 0.21414122 0.18077591 0.58315656 0.11804613 0.11111646 0.58268803 0.30862365 0.38272666 0.55766376 0.28017712 0.36594593 0.59684772 0.43201001 0.47983948 0.42498023 0.42072153 0.45680127 0.44949922 0.26870453 0.34933197 0.37057323 0.45543306 0.42082707 0.38651002 0.53443469 0.32035629 0.47525651 0.56976703 0.36803705 0.48924267 0.62496736 0.49628954 0.56581299 0.32528437 0.46742992 0.57845891 0.42233899 0.63534853 0.64165157 0.54857525 0.67683643 0.62349053 0.46472457 0.60819773 0.62623957 0.29742244 0.54838412 0.57789434 0.56335084 0.53169164 0.53945503 0.45825660 0.53041263 0.62960286 0.47144869 0.58802677 0.82750819 0.44656751 0.59081297 0.78276698 0.54886054 0.55665285 0.75310424 0.46080003 0.63994794 0.75334884 0.28254150 0.68434563 0.80378020 0.49181786 0.64102969 0.41846484 0.32770051 0.66892151 0.40301690 0.47972728 0.52280408 0.29015260 0.38731969 0.55639215 0.36522537 0.27478238 0.52265543 0.41750768 0.55735878 0.54225218 0.29854365 0.56106337 0.60116074 0.43549081 0.65137309 0.62200851 0.35767256 0.64973703 0.62414741 0.27055501 0.27263040 0.60909621 0.22156872 0.35777657 position of ions in cartesian coordinates (Angst): 6.64558740 10.51376160 5.04644325 8.20530240 7.90893480 4.31626875 4.29995550 9.09018760 3.56540325 19.27591770 12.83503200 7.14597300 16.43610120 11.66539140 7.34514990 17.66377950 15.54124500 7.13942520 8.25960780 9.77289280 4.41753615 5.24684850 10.68414700 3.83269185 10.98995940 10.76078260 5.55192285 13.59839640 9.45259980 5.46060930 11.42202240 8.40002940 7.43794335 18.08173320 11.55885380 6.49362045 19.10877630 14.55416520 6.46326975 18.89348730 8.46218280 6.37072530 16.93680690 6.44249900 5.31533340 16.78551720 7.35956940 8.24397555 8.63939520 10.42905460 2.94832185 9.44334240 10.19236680 5.48940180 5.98094610 11.20742860 2.41941510 4.18403970 11.90323120 4.24023000 17.87142570 11.70871320 4.85256045 18.61470690 10.02711280 6.78446895 18.96854010 14.31816120 4.81105920 20.52859950 15.38583640 6.69634590 12.00626790 9.47133260 6.16363380 10.55798250 9.16834420 8.72137725 14.03603460 11.12635920 5.41127325 17.52409590 7.42851580 6.64634190 17.85229500 7.73521320 9.54080490 17.98303380 5.18860420 4.75024785 6.29782530 9.94219320 5.92417305 6.88356270 11.53025060 5.40808875 7.87648260 10.83804660 2.48977605 8.04929070 7.44807120 5.30319480 9.15642750 7.52782660 3.91425945 7.40186130 7.56936880 3.64466835 3.50384190 9.21483860 2.81529420 3.83283450 8.73692000 4.49862405 4.96962360 8.29138820 3.21211830 5.42327730 11.66313120 1.77069195 3.33349380 11.65376060 4.62935475 11.48179980 11.15327520 4.20265680 10.97837790 11.93695440 6.48015015 14.39518440 8.49960460 6.31082295 13.70403810 8.98998440 4.03056795 10.47995910 7.41146460 6.83149590 12.62481210 7.73020040 8.01652035 9.61068870 9.50513020 8.54650545 11.04111150 9.78485340 9.37451040 14.88868620 11.31625980 4.87926555 14.02289760 11.56917820 6.33508485 19.06045590 12.83303140 8.22862875 20.30509290 12.46981060 6.97086855 18.24593190 12.52479140 4.46133660 16.45152360 11.55788680 8.45026260 15.95074920 10.78910060 6.87384900 15.91237890 12.59205720 7.07173035 17.64080310 16.55016380 6.69851265 17.72438910 15.65533960 8.23290810 16.69958550 15.06208480 6.91200045 19.19843820 15.06697680 4.23812250 20.53036890 16.07560400 7.37726790 19.23089070 8.36929680 4.91550765 20.06764530 8.06033800 7.19590920 15.68412240 5.80305200 5.80979535 16.69176450 7.30450740 4.12173570 15.67966290 8.35015360 8.36038170 16.26756540 5.97087300 8.41595055 18.03482220 8.70981620 9.77059635 18.66025530 7.15345120 9.74605545 18.72442230 5.41110020 4.08945600 18.27288630 4.43137440 5.36664855 -------------------------------------------------------------------------------------------------------- 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 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. 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 2380 Maximum index for augmentation-charges 1434 (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) : 0.1449311E+04 (-0.4423489E+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 = 15298.72207656 -Hartree energ DENC = -20816.27017565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28567061 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00703366 eigenvalues EBANDS = -1103.26975791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.31073213 eV energy without entropy = 1449.31776580 energy(sigma->0) = 1449.31307669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221306E+04 (-0.1145649E+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 = 15298.72207656 -Hartree energ DENC = -20816.27017565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28567061 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04297489 eigenvalues EBANDS = -2324.62538233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.00511626 eV energy without entropy = 227.96214137 energy(sigma->0) = 227.99079130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5885627E+03 (-0.5848811E+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 = 15298.72207656 -Hartree energ DENC = -20816.27017565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28567061 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02417508 eigenvalues EBANDS = -2913.16931153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.55761273 eV energy without entropy = -360.58178782 energy(sigma->0) = -360.56567110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7206559E+02 (-0.7178436E+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 = 15298.72207656 -Hartree energ DENC = -20816.27017565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28567061 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03208333 eigenvalues EBANDS = -2985.24281114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.62320410 eV energy without entropy = -432.65528743 energy(sigma->0) = -432.63389854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1648420E+01 (-0.1645788E+01) number of electron 184.0000007 magnetization augmentation part 8.2730852 magnetization Broyden mixing: rms(total) = 0.42547E+01 rms(broyden)= 0.42523E+01 rms(prec ) = 0.44141E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -20816.27017565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28567061 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03245817 eigenvalues EBANDS = -2986.89160553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.27162365 eV energy without entropy = -434.30408183 energy(sigma->0) = -434.28244304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4561757E+02 (-0.1475615E+02) number of electron 184.0000006 magnetization augmentation part 6.3808551 magnetization Broyden mixing: rms(total) = 0.20762E+01 rms(broyden)= 0.20754E+01 rms(prec ) = 0.21142E+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 = 15298.72207656 -Hartree energ DENC = -21243.54940141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.45907141 PAW double counting = 10120.79490079 -9975.29127841 entropy T*S EENTRO = 0.03845193 eigenvalues EBANDS = -2534.06957653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.65405006 eV energy without entropy = -388.69250199 energy(sigma->0) = -388.66686737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3410224E+01 (-0.1305148E+01) number of electron 184.0000006 magnetization augmentation part 6.0923258 magnetization Broyden mixing: rms(total) = 0.10383E+01 rms(broyden)= 0.10380E+01 rms(prec ) = 0.10633E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21385.97389493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.57133039 PAW double counting = 15013.33864243 -14868.55453155 entropy T*S EENTRO = 0.02083717 eigenvalues EBANDS = -2395.60999214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.24382648 eV energy without entropy = -385.26466365 energy(sigma->0) = -385.25077220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1463845E+01 (-0.1875071E+00) number of electron 184.0000005 magnetization augmentation part 6.1846984 magnetization Broyden mixing: rms(total) = 0.43238E+00 rms(broyden)= 0.43232E+00 rms(prec ) = 0.45243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 2.2498 1.0692 1.0692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21460.12675555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.52864497 PAW double counting = 17243.23308672 -17098.66190842 entropy T*S EENTRO = 0.05162274 eigenvalues EBANDS = -2323.76845404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77998142 eV energy without entropy = -383.83160416 energy(sigma->0) = -383.79718900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5218127E+00 (-0.1611850E+00) number of electron 184.0000005 magnetization augmentation part 6.1630300 magnetization Broyden mixing: rms(total) = 0.11402E+00 rms(broyden)= 0.11384E+00 rms(prec ) = 0.13411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 2.3340 1.0705 1.0705 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21542.73896819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53957993 PAW double counting = 18880.63170377 -18736.35219093 entropy T*S EENTRO = 0.03067471 eigenvalues EBANDS = -2244.33275018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25816872 eV energy without entropy = -383.28884343 energy(sigma->0) = -383.26839362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7597240E-01 (-0.1554095E-01) number of electron 184.0000005 magnetization augmentation part 6.1510033 magnetization Broyden mixing: rms(total) = 0.89303E-01 rms(broyden)= 0.89268E-01 rms(prec ) = 0.10566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 2.2867 1.1979 0.8933 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21563.77941059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18582315 PAW double counting = 19013.76043787 -18869.47259520 entropy T*S EENTRO = 0.03930584 eigenvalues EBANDS = -2223.87953956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18219632 eV energy without entropy = -383.22150217 energy(sigma->0) = -383.19529827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3874333E-01 (-0.7116381E-02) number of electron 184.0000005 magnetization augmentation part 6.1469043 magnetization Broyden mixing: rms(total) = 0.69955E-01 rms(broyden)= 0.69893E-01 rms(prec ) = 0.87024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 2.2348 1.3804 1.1299 1.1299 0.9020 0.5994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21576.07076342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36254084 PAW double counting = 18995.28061295 -18850.93925355 entropy T*S EENTRO = 0.05496259 eigenvalues EBANDS = -2211.79533455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14345299 eV energy without entropy = -383.19841558 energy(sigma->0) = -383.16177385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.6848772E-02 (-0.2505820E-01) number of electron 184.0000005 magnetization augmentation part 6.1460796 magnetization Broyden mixing: rms(total) = 0.10592E+00 rms(broyden)= 0.10568E+00 rms(prec ) = 0.12032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1599 2.0303 2.0303 1.0706 1.0706 0.7150 0.7150 0.4878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21588.95102543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56979659 PAW double counting = 18983.66033985 -18839.27636792 entropy T*S EENTRO = 0.05075387 eigenvalues EBANDS = -2199.15388333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13660421 eV energy without entropy = -383.18735808 energy(sigma->0) = -383.15352217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2569734E-01 (-0.1395028E-01) number of electron 184.0000005 magnetization augmentation part 6.1480415 magnetization Broyden mixing: rms(total) = 0.43119E-01 rms(broyden)= 0.42778E-01 rms(prec ) = 0.56154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 2.2914 2.2914 1.0933 1.0933 0.7252 0.7252 0.5197 0.5197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21598.38640365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72495724 PAW double counting = 18977.62363120 -18833.21756144 entropy T*S EENTRO = 0.05495792 eigenvalues EBANDS = -2189.87427031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11090687 eV energy without entropy = -383.16586479 energy(sigma->0) = -383.12922618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6198835E-02 (-0.2215845E-02) number of electron 184.0000005 magnetization augmentation part 6.1426435 magnetization Broyden mixing: rms(total) = 0.44138E-01 rms(broyden)= 0.44045E-01 rms(prec ) = 0.54559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1840 2.5726 2.5726 1.1235 1.1235 0.9430 0.7127 0.7127 0.5219 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21611.45070037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94194951 PAW double counting = 18974.83177454 -18830.40084964 entropy T*S EENTRO = 0.04880219 eigenvalues EBANDS = -2177.03946643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10470804 eV energy without entropy = -383.15351023 energy(sigma->0) = -383.12097544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6883333E-03 (-0.1295828E-02) number of electron 184.0000005 magnetization augmentation part 6.1406705 magnetization Broyden mixing: rms(total) = 0.65894E-01 rms(broyden)= 0.65833E-01 rms(prec ) = 0.74760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 2.7288 2.7288 1.1253 1.1253 0.9934 0.8220 0.8220 0.5126 0.4090 0.4090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21623.36539572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10626852 PAW double counting = 18961.13426894 -18816.68086687 entropy T*S EENTRO = 0.05169091 eigenvalues EBANDS = -2165.31514432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10539637 eV energy without entropy = -383.15708728 energy(sigma->0) = -383.12262668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2294999E-02 (-0.4794761E-02) number of electron 184.0000005 magnetization augmentation part 6.1407738 magnetization Broyden mixing: rms(total) = 0.23749E-01 rms(broyden)= 0.23502E-01 rms(prec ) = 0.29412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 3.0758 2.5659 1.1439 1.1439 0.9898 0.9089 0.9089 0.6347 0.6347 0.4104 0.4104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21631.43226340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20378612 PAW double counting = 18949.94333117 -18805.48144798 entropy T*S EENTRO = 0.05195119 eigenvalues EBANDS = -2157.35224064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10310137 eV energy without entropy = -383.15505256 energy(sigma->0) = -383.12041844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7710780E-02 (-0.6131734E-03) number of electron 184.0000005 magnetization augmentation part 6.1406346 magnetization Broyden mixing: rms(total) = 0.13670E-01 rms(broyden)= 0.13599E-01 rms(prec ) = 0.18727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 3.5924 2.4994 1.4643 1.1958 1.1958 1.0052 1.0052 0.8437 0.6184 0.6184 0.4025 0.4025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21637.89166027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25619676 PAW double counting = 18940.36048474 -18795.89333808 entropy T*S EENTRO = 0.05093346 eigenvalues EBANDS = -2150.95721093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11081215 eV energy without entropy = -383.16174561 energy(sigma->0) = -383.12778997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1130710E-01 (-0.3654624E-03) number of electron 184.0000005 magnetization augmentation part 6.1401662 magnetization Broyden mixing: rms(total) = 0.15370E-01 rms(broyden)= 0.15359E-01 rms(prec ) = 0.18413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 4.2479 2.4939 1.9761 1.1589 1.1589 0.9333 0.9333 1.0021 0.7881 0.6237 0.6237 0.4054 0.4054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21646.91715846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31933700 PAW double counting = 18925.34432751 -18780.87122411 entropy T*S EENTRO = 0.05049835 eigenvalues EBANDS = -2142.01168170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12211925 eV energy without entropy = -383.17261760 energy(sigma->0) = -383.13895203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6835344E-02 (-0.2863883E-03) number of electron 184.0000005 magnetization augmentation part 6.1405516 magnetization Broyden mixing: rms(total) = 0.94927E-02 rms(broyden)= 0.94592E-02 rms(prec ) = 0.11100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 5.2223 2.4734 2.4734 1.0173 1.0173 1.1066 1.1066 1.0876 0.8729 0.8729 0.6354 0.6354 0.4055 0.4055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21651.88124028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34815860 PAW double counting = 18918.52140677 -18774.04645704 entropy T*S EENTRO = 0.05139813 eigenvalues EBANDS = -2137.08600293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12895460 eV energy without entropy = -383.18035273 energy(sigma->0) = -383.14608731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8693648E-02 (-0.1145169E-03) number of electron 184.0000005 magnetization augmentation part 6.1401619 magnetization Broyden mixing: rms(total) = 0.97755E-02 rms(broyden)= 0.97584E-02 rms(prec ) = 0.10942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 5.6397 2.5567 2.5567 1.2536 1.2536 1.2268 0.9166 0.9166 0.9810 0.9810 0.7814 0.6264 0.6264 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21655.52544586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35840387 PAW double counting = 18919.48488704 -18775.01022896 entropy T*S EENTRO = 0.05208479 eigenvalues EBANDS = -2133.46113128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13764824 eV energy without entropy = -383.18973303 energy(sigma->0) = -383.15500984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5850833E-02 (-0.6356100E-04) number of electron 184.0000005 magnetization augmentation part 6.1400658 magnetization Broyden mixing: rms(total) = 0.38297E-02 rms(broyden)= 0.38081E-02 rms(prec ) = 0.45570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 6.1462 2.6446 2.6446 1.4135 1.4135 0.9463 0.9463 1.1003 0.9637 0.9637 0.6297 0.6297 0.8939 0.7497 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21656.63588045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35279603 PAW double counting = 18925.45739387 -18780.98216398 entropy T*S EENTRO = 0.05129560 eigenvalues EBANDS = -2132.35072230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14349908 eV energy without entropy = -383.19479468 energy(sigma->0) = -383.16059761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3243579E-02 (-0.2244119E-04) number of electron 184.0000005 magnetization augmentation part 6.1400045 magnetization Broyden mixing: rms(total) = 0.19588E-02 rms(broyden)= 0.19535E-02 rms(prec ) = 0.25493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 6.7199 3.1294 2.3737 1.5413 1.5413 1.3453 0.9353 0.9353 0.9755 0.9755 0.9403 0.9403 0.7555 0.6294 0.6294 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21657.30039300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34932853 PAW double counting = 18927.72824539 -18783.25263746 entropy T*S EENTRO = 0.05144541 eigenvalues EBANDS = -2131.68651369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14674266 eV energy without entropy = -383.19818807 energy(sigma->0) = -383.16389113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.3245123E-02 (-0.1608258E-04) number of electron 184.0000005 magnetization augmentation part 6.1401317 magnetization Broyden mixing: rms(total) = 0.22151E-02 rms(broyden)= 0.22117E-02 rms(prec ) = 0.25418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 7.0888 3.4578 2.2698 2.2698 1.3088 1.3088 1.1399 1.1399 0.9090 0.9090 0.8869 0.8869 0.8635 0.7840 0.6302 0.6302 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21657.73680274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34155076 PAW double counting = 18929.48049437 -18785.00447347 entropy T*S EENTRO = 0.05155770 eigenvalues EBANDS = -2131.24609656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14998778 eV energy without entropy = -383.20154548 energy(sigma->0) = -383.16717368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2082879E-02 (-0.9744672E-05) number of electron 184.0000005 magnetization augmentation part 6.1399742 magnetization Broyden mixing: rms(total) = 0.20484E-02 rms(broyden)= 0.20476E-02 rms(prec ) = 0.22587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5770 7.5685 4.0197 2.4536 2.4536 1.3900 1.3900 1.1501 1.1501 0.9426 0.9426 0.9331 0.9331 0.9364 0.8147 0.8147 0.6298 0.6298 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21657.98100872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33946676 PAW double counting = 18931.63238371 -18787.15653314 entropy T*S EENTRO = 0.05149158 eigenvalues EBANDS = -2131.00165300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15207066 eV energy without entropy = -383.20356224 energy(sigma->0) = -383.16923452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1171348E-02 (-0.6924314E-05) number of electron 184.0000005 magnetization augmentation part 6.1399215 magnetization Broyden mixing: rms(total) = 0.94930E-03 rms(broyden)= 0.94400E-03 rms(prec ) = 0.11159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 7.7441 4.2320 2.4936 2.4936 1.3514 1.3514 1.1508 1.1508 1.0963 0.9186 0.9186 0.9511 0.9511 0.8625 0.8625 0.7961 0.6298 0.6298 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21658.11899373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33746973 PAW double counting = 18931.88622360 -18787.41057915 entropy T*S EENTRO = 0.05160125 eigenvalues EBANDS = -2130.86274586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15324201 eV energy without entropy = -383.20484326 energy(sigma->0) = -383.17044242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3154474E-03 (-0.8298292E-06) number of electron 184.0000005 magnetization augmentation part 6.1398717 magnetization Broyden mixing: rms(total) = 0.65401E-03 rms(broyden)= 0.65372E-03 rms(prec ) = 0.77188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6234 8.0943 4.5064 2.6058 2.6058 1.6663 1.6663 1.2289 1.2289 0.9427 0.9427 1.0498 1.0272 1.0272 0.8985 0.8985 0.6299 0.6299 0.8160 0.8160 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21658.16847425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33757479 PAW double counting = 18931.67834255 -18787.20277896 entropy T*S EENTRO = 0.05154935 eigenvalues EBANDS = -2130.81355310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15355745 eV energy without entropy = -383.20510681 energy(sigma->0) = -383.17074057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4424344E-03 (-0.2033554E-05) number of electron 184.0000005 magnetization augmentation part 6.1398946 magnetization Broyden mixing: rms(total) = 0.57951E-03 rms(broyden)= 0.57802E-03 rms(prec ) = 0.65520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6472 8.2392 5.0144 2.6574 2.6574 2.2652 1.5643 1.2292 1.2292 0.9358 0.9358 0.4053 0.4053 0.6299 0.6299 1.0425 1.0425 0.9880 0.9880 0.8923 0.8923 0.7972 0.7972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21658.21839553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33716045 PAW double counting = 18930.61366056 -18786.13807063 entropy T*S EENTRO = 0.05151766 eigenvalues EBANDS = -2130.76365457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15399989 eV energy without entropy = -383.20551755 energy(sigma->0) = -383.17117244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1742627E-03 (-0.6213357E-06) number of electron 184.0000005 magnetization augmentation part 6.1399093 magnetization Broyden mixing: rms(total) = 0.50899E-03 rms(broyden)= 0.50796E-03 rms(prec ) = 0.55409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6302 8.3696 5.0938 2.6014 2.6014 2.0682 2.0682 1.1716 1.1716 0.9368 0.9368 0.6299 0.6299 0.4053 0.4053 0.8782 0.8782 1.0417 1.0417 1.0245 1.0245 0.9323 0.7919 0.7919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21658.22955374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33691439 PAW double counting = 18930.29174194 -18785.81621023 entropy T*S EENTRO = 0.05148286 eigenvalues EBANDS = -2130.75233152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15417415 eV energy without entropy = -383.20565701 energy(sigma->0) = -383.17133510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4460205E-04 (-0.1796963E-06) number of electron 184.0000005 magnetization augmentation part 6.1399146 magnetization Broyden mixing: rms(total) = 0.43654E-03 rms(broyden)= 0.43623E-03 rms(prec ) = 0.48691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6673 8.4785 5.4146 2.8585 2.5511 2.2378 2.2378 1.3437 1.3437 0.4053 0.4053 0.6299 0.6299 0.9332 0.9332 1.0323 1.0323 1.0872 1.0872 1.0924 0.8946 0.8946 0.8396 0.8396 0.8135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21658.23489712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33685180 PAW double counting = 18930.34983138 -18785.87428328 entropy T*S EENTRO = 0.05147251 eigenvalues EBANDS = -2130.74697621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15421875 eV energy without entropy = -383.20569127 energy(sigma->0) = -383.17137626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.7096237E-04 (-0.2263553E-06) number of electron 184.0000005 magnetization augmentation part 6.1399059 magnetization Broyden mixing: rms(total) = 0.33377E-03 rms(broyden)= 0.33329E-03 rms(prec ) = 0.38140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7017 8.6188 5.9771 3.2906 2.3367 2.2544 2.0419 2.0419 1.2429 1.2429 0.9348 0.9348 0.4053 0.4053 0.6299 0.6299 1.1245 1.1245 0.8982 0.8982 1.0624 1.0624 0.9520 0.8230 0.8230 0.7879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21658.23958912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33681230 PAW double counting = 18930.37687479 -18785.90131616 entropy T*S EENTRO = 0.05148042 eigenvalues EBANDS = -2130.74233411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15428972 eV energy without entropy = -383.20577014 energy(sigma->0) = -383.17144986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3691923E-04 (-0.1926496E-06) number of electron 184.0000005 magnetization augmentation part 6.1399043 magnetization Broyden mixing: rms(total) = 0.11036E-03 rms(broyden)= 0.10869E-03 rms(prec ) = 0.12428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7006 8.5943 6.1641 3.3694 2.5651 2.5651 2.0112 2.0112 1.2810 1.2810 0.9344 0.9344 1.0992 1.0992 1.1356 1.1356 0.6299 0.6299 0.4053 0.4053 0.8994 0.8994 0.9736 0.8274 0.8274 0.7689 0.7689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21658.24609103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33686293 PAW double counting = 18930.41847592 -18785.94293059 entropy T*S EENTRO = 0.05151268 eigenvalues EBANDS = -2130.73593870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15432664 eV energy without entropy = -383.20583932 energy(sigma->0) = -383.17149753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1501699E-04 (-0.7286375E-07) number of electron 184.0000005 magnetization augmentation part 6.1399076 magnetization Broyden mixing: rms(total) = 0.12245E-03 rms(broyden)= 0.12194E-03 rms(prec ) = 0.13716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7076 8.6645 6.3577 3.6960 2.5175 2.5175 1.9710 1.9710 1.3147 1.3147 1.2397 1.2397 0.9359 0.9359 0.4053 0.4053 0.6299 0.6299 1.1596 1.1596 0.8887 0.8887 0.9283 0.9283 0.9748 0.8238 0.8238 0.7843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21658.25011394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33687085 PAW double counting = 18930.43256972 -18785.95703197 entropy T*S EENTRO = 0.05151755 eigenvalues EBANDS = -2130.73193603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15434165 eV energy without entropy = -383.20585920 energy(sigma->0) = -383.17151417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9367915E-05 (-0.4173831E-07) number of electron 184.0000005 magnetization augmentation part 6.1399076 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15298.72207656 -Hartree energ DENC = -21658.25305990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33684539 PAW double counting = 18930.39778952 -18785.92223505 entropy T*S EENTRO = 0.05151099 eigenvalues EBANDS = -2130.72898414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15435102 eV energy without entropy = -383.20586201 energy(sigma->0) = -383.17152135 -------------------------------------------------------------------------------------------------------- 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 -57.5417 2 -57.3950 3 -57.9413 4 -57.6741 5 -57.5596 6 -58.0890 7 -93.0154 8 -93.4864 9 -92.9852 10 -92.7421 11 -92.7778 12 -93.1551 13 -93.6171 14 -93.1193 15 -92.8082 16 -92.7534 17 -79.3337 18 -79.6500 19 -80.4011 20 -80.2118 21 -79.5746 22 -79.7890 23 -80.5303 24 -80.3204 25 -71.9203 26 -72.2209 27 -72.2071 28 -71.9235 29 -72.1442 30 -72.2951 31 -41.6694 32 -41.5717 33 -43.3888 34 -41.1903 35 -41.1463 36 -41.2518 37 -41.7384 38 -41.7729 39 -41.7069 40 -44.7365 41 -44.6708 42 -39.6534 43 -39.7209 44 -39.6904 45 -39.7004 46 -39.6912 47 -39.7882 48 -42.8787 49 -42.9088 50 -42.8321 51 -42.9003 52 -41.8434 53 -41.7075 54 -43.6182 55 -41.3715 56 -41.3764 57 -41.5266 58 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-5.8098 2.00005 89 -5.4197 2.06974 90 -5.3684 2.05638 91 -5.3284 1.99583 92 -5.2908 1.87801 93 -0.8452 -0.00000 94 -0.7399 -0.00000 95 -0.4001 -0.00000 96 -0.2760 -0.00000 97 -0.1916 -0.00000 98 -0.1151 -0.00000 99 -0.0212 -0.00000 100 0.0028 -0.00000 101 0.1629 0.00000 102 0.2359 0.00000 103 0.2651 0.00000 104 0.3411 0.00000 105 0.3884 0.00000 106 0.4125 0.00000 107 0.5210 0.00000 108 0.5674 0.00000 109 0.5719 0.00000 110 0.6213 0.00000 111 0.6643 0.00000 112 0.6818 0.00000 113 0.6999 0.00000 114 0.7197 0.00000 115 0.7667 0.00000 116 0.7934 0.00000 117 0.8150 0.00000 118 0.8307 0.00000 119 0.8531 0.00000 120 0.8863 0.00000 121 0.9109 0.00000 122 0.9339 0.00000 123 0.9770 0.00000 124 1.0545 0.00000 125 1.0709 0.00000 126 1.0885 0.00000 127 1.1175 0.00000 128 1.1450 0.00000 129 1.1599 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 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.995 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.005 8.442 -0.003 0.005 -18.653 0.005 -0.010 -0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003 0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631 total augmentation occupancy for first ion, spin component: 1 7.254 -3.074 0.099 0.199 -0.039 0.015 0.031 -0.006 -3.074 1.330 -0.075 -0.157 0.038 -0.008 -0.017 0.004 0.099 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.005 0.199 -0.157 -0.001 1.587 0.002 -0.003 0.131 -0.002 -0.039 0.038 -0.005 0.002 1.603 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4770.19005 4657.15134 5871.36814 693.67172 -479.20226 1197.71972 Hartree 6730.79672 6783.97988 8143.48513 611.85906 -413.13705 1165.22859 E(xc) -723.76706 -724.21127 -723.96174 0.16991 -0.29217 -0.08629 Local -13489.90936-13430.64337-15985.28112 -1302.43593 872.19577 -2368.47215 n-local -65.32488 -61.60489 -63.89281 -0.61906 0.47430 -1.84325 augment 10.86690 10.14791 10.00309 -0.26067 1.37678 0.03785 Kinetic 2747.03641 2741.20529 2722.66221 -0.77547 18.29785 9.51778 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.3484657 -11.2123645 -12.8543425 1.6095550 -0.2867750 2.1022577 in kB -1.3081717 -1.9960218 -2.2883262 0.2865325 -0.0510516 0.3742433 external PRESSURE = -1.8641732 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.105E+03 -.310E+02 -.107E+03 -.104E+03 0.296E+02 0.103E+03 -.122E+01 0.137E+01 0.325E+01 0.702E-04 -.466E-04 0.121E-03 0.639E+02 0.184E+03 0.281E+02 -.636E+02 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-.300E+02 -.572E+02 -.568E+02 0.313E+02 0.640E+02 0.585E+02 -.121E+01 -.686E+01 -.169E+01 0.395E-04 0.225E-03 0.602E-04 -.778E+02 0.581E+02 -.460E+02 0.835E+02 -.622E+02 0.476E+02 -.566E+01 0.416E+01 -.153E+01 0.188E-03 -.119E-03 0.328E-04 -.718E+02 0.124E+02 0.652E+02 0.769E+02 -.108E+02 -.699E+02 -.516E+01 -.154E+01 0.475E+01 -.487E-04 -.102E-04 0.386E-04 -.365E+02 0.842E+02 -.324E+02 0.385E+02 -.895E+02 0.366E+02 -.197E+01 0.538E+01 -.428E+01 -.277E-04 0.549E-04 -.533E-04 ----------------------------------------------------------------------------------------------- 0.354E+02 -.551E+02 -.319E+02 -.128E-12 0.156E-12 -.398E-12 -.353E+02 0.551E+02 0.320E+02 -.825E-04 -.164E-02 -.657E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.64559 10.51376 5.04644 -0.044109 0.006064 -0.014735 8.20530 7.90893 4.31627 -0.009906 -0.008514 -0.007567 4.29996 9.09019 3.56540 -0.008604 -0.002849 -0.003234 19.27592 12.83503 7.14597 -0.110411 -0.234369 -0.009637 16.43610 11.66539 7.34515 0.197550 -0.207436 0.089064 17.66378 15.54125 7.13943 0.045643 -0.019279 -0.016467 8.25961 9.77289 4.41754 -0.018469 0.000322 0.010160 5.24685 10.68415 3.83269 -0.018479 0.014669 -0.013252 10.98996 10.76078 5.55192 0.018277 -0.051117 -0.007665 13.59840 9.45260 5.46061 -0.191096 -0.261025 -0.041331 11.42202 8.40003 7.43794 0.059788 0.080061 -0.161997 18.08173 11.55885 6.49362 0.046941 -0.140163 -0.178151 19.10878 14.55417 6.46327 0.057919 -0.127520 0.048826 18.89349 8.46218 6.37073 0.031544 0.022230 0.008804 16.93681 6.44250 5.31533 -0.008380 0.062527 0.014401 16.78552 7.35957 8.24398 0.075853 -0.021834 0.046926 8.63940 10.42905 2.94832 0.008956 -0.025816 0.007449 9.44334 10.19237 5.48940 -0.064411 0.040403 0.026641 5.98095 11.20743 2.41942 0.019417 -0.020444 0.047249 4.18404 11.90323 4.24023 0.035510 0.011470 -0.012648 17.87143 11.70871 4.85256 -0.066747 -0.029863 0.069083 18.61471 10.02711 6.78447 0.090948 0.118476 0.072220 18.96854 14.31816 4.81106 0.040244 0.074833 -0.014066 20.52860 15.38584 6.69635 0.053290 0.217724 -0.001352 12.00627 9.47133 6.16363 -0.103121 -0.037607 0.001249 10.55798 9.16834 8.72138 -0.035106 0.046173 -0.052650 14.03603 11.12636 5.41127 -0.023431 -0.373164 0.019873 17.52410 7.42852 6.64634 0.030995 0.037776 -0.056766 17.85229 7.73521 9.54080 -0.029609 0.019753 -0.004480 17.98303 5.18860 4.75025 0.050062 -0.039911 0.008128 6.29783 9.94219 5.92417 -0.000791 0.000211 -0.002969 6.88356 11.53025 5.40809 0.005999 -0.008852 -0.007344 7.87648 10.83805 2.48978 -0.021953 0.012547 -0.023250 8.04929 7.44807 5.30319 -0.002695 0.002666 -0.001520 9.15643 7.52783 3.91426 -0.001178 0.000189 0.001856 7.40186 7.56937 3.64467 0.000803 -0.009902 0.001119 3.50384 9.21484 2.81529 0.001788 0.001175 -0.002970 3.83283 8.73692 4.49862 0.002801 0.007089 -0.004349 4.96962 8.29139 3.21212 -0.002927 0.003424 -0.001523 5.42328 11.66313 1.77069 -0.030786 0.025469 -0.032559 3.33349 11.65376 4.62935 -0.045620 -0.019319 0.022199 11.48180 11.15328 4.20266 -0.116474 -0.006981 0.011468 10.97838 11.93695 6.48015 0.011017 -0.072130 -0.055332 14.39518 8.49960 6.31082 0.038469 0.137356 -0.116658 13.70404 8.98998 4.03057 -0.111196 0.006970 0.178050 10.47996 7.41146 6.83150 0.016681 0.008762 0.088569 12.62481 7.73020 8.01652 -0.062976 0.020876 -0.021361 9.61069 9.50513 8.54651 0.101097 -0.031230 0.029569 11.04111 9.78485 9.37451 -0.037141 -0.061053 -0.068187 14.88869 11.31626 4.87927 -0.041013 0.380492 0.169909 14.02290 11.56918 6.33508 0.276005 0.117183 -0.365330 19.06046 12.83303 8.22863 0.305399 0.113434 0.055679 20.30509 12.46981 6.97087 -0.061473 0.167645 0.125351 18.24593 12.52479 4.46134 -0.021556 0.027689 0.079674 16.45152 11.55789 8.45026 0.047111 -0.046534 -0.424815 15.95075 10.78910 6.87385 -0.318845 0.281831 0.470625 15.91238 12.59206 7.07173 -0.124100 -0.077216 0.036900 17.64080 16.55016 6.69851 0.000658 -0.000947 -0.005676 17.72439 15.65534 8.23291 0.012185 -0.005222 0.008125 16.69959 15.06208 6.91200 0.026931 -0.022947 -0.013651 19.19844 15.06698 4.23812 -0.009568 -0.002188 -0.025479 20.53037 16.07560 7.37727 0.037340 0.032742 -0.016900 19.23089 8.36930 4.91551 -0.003207 -0.039763 0.024130 20.06765 8.06034 7.19591 0.016730 -0.073835 -0.018821 15.68412 5.80305 5.80980 0.005469 0.000946 -0.005540 16.69176 7.30451 4.12174 0.001677 -0.024326 0.035678 15.67966 8.35015 8.36038 -0.018186 0.014281 0.006526 16.26757 5.97087 8.41595 0.006295 0.001462 0.001424 18.03482 8.70982 9.77060 0.016761 -0.070680 0.003070 18.66026 7.15345 9.74606 0.022693 0.024765 0.007264 18.72442 5.41110 4.08946 -0.022136 0.011426 -0.003655 18.27289 4.43137 5.36665 -0.031148 0.020925 -0.013370 ----------------------------------------------------------------------------------- total drift: 0.043698 -0.020532 0.020783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1543510204 eV energy without entropy= -383.2058620076 energy(sigma->0) = -383.17152135 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.499 0.013 2.184 5 0.672 1.506 0.017 2.195 6 0.671 1.503 0.017 2.191 7 0.667 0.962 0.335 1.964 8 0.672 0.958 0.317 1.948 9 0.678 0.959 0.266 1.904 10 0.682 0.984 0.236 1.902 11 0.678 0.975 0.231 1.885 12 0.668 0.967 0.339 1.974 13 0.672 0.962 0.320 1.954 14 0.673 0.964 0.275 1.913 15 0.679 0.979 0.235 1.893 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.237 2.972 0.005 4.214 19 1.242 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.243 2.948 0.010 4.201 22 1.233 2.980 0.004 4.218 23 1.242 2.952 0.010 4.204 24 1.246 2.945 0.011 4.201 25 0.974 2.192 0.006 3.172 26 0.963 2.230 0.014 3.207 27 0.973 2.219 0.015 3.207 28 0.975 2.193 0.006 3.173 29 0.961 2.241 0.014 3.215 30 0.964 2.232 0.014 3.210 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.150 0.001 0.000 0.151 45 0.150 0.001 0.000 0.150 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.155 55 0.159 0.002 0.000 0.161 56 0.160 0.002 0.000 0.162 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 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.76 3.03 91.90 total amount of memory used by VASP MPI-rank0 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. 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): 749.995 User time (sec): 659.391 System time (sec): 90.604 Elapsed time (sec): 750.358 Maximum memory used (kb): 1302332. Average memory used (kb): N/A Minor page faults: 383157 Major page faults: 0 Voluntary context switches: 13671