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 04:50:56 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 0.337- 31 1.10 32 1.11 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 0.144 0.454 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 12 1.85 13 1.86 5 0.549 0.584 0.492- 57 1.09 55 1.11 56 1.11 12 1.85 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 0.367 0.538 0.370- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.452 0.471 0.362- 45 1.49 44 1.51 25 1.73 27 1.75 11 0.381 0.420 0.496- 47 1.50 46 1.50 26 1.72 25 1.76 12 0.603 0.578 0.433- 22 1.65 21 1.66 5 1.85 4 1.85 13 0.637 0.728 0.430- 24 1.66 23 1.68 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 0.564 0.322 0.354- 65 1.49 66 1.50 30 1.73 28 1.75 16 0.559 0.368 0.549- 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 0.200 0.560 0.162- 40 0.97 8 1.68 20 0.140 0.595 0.283- 41 0.97 8 1.67 21 0.595 0.586 0.324- 54 0.98 12 1.66 22 0.621 0.501 0.452- 14 1.64 12 1.65 23 0.632 0.716 0.320- 61 0.97 13 1.68 24 0.684 0.770 0.446- 62 0.97 13 1.66 25 0.400 0.473 0.411- 10 1.73 9 1.75 11 1.76 26 0.352 0.458 0.582- 49 1.02 48 1.02 11 1.72 27 0.465 0.557 0.357- 51 1.02 50 1.04 10 1.75 28 0.584 0.371 0.443- 14 1.74 15 1.75 16 1.76 29 0.595 0.387 0.636- 70 1.02 69 1.02 16 1.72 30 0.599 0.259 0.316- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.395- 1 1.10 32 0.230 0.576 0.361- 1 1.11 33 0.263 0.542 0.166- 17 0.98 34 0.269 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 0.215- 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 0.281- 9 1.49 43 0.366 0.597 0.432- 9 1.50 44 0.480 0.426 0.420- 10 1.51 45 0.457 0.448 0.269- 10 1.49 46 0.349 0.370 0.456- 11 1.50 47 0.421 0.386 0.535- 11 1.50 48 0.321 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 1.04 51 0.464 0.579 0.418- 27 1.02 52 0.635 0.642 0.548- 4 1.10 53 0.677 0.624 0.465- 4 1.11 54 0.608 0.626 0.297- 21 0.98 55 0.549 0.579 0.566- 5 1.11 56 0.535 0.538 0.462- 5 1.11 57 0.531 0.629 0.472- 5 1.09 58 0.588 0.828 0.446- 6 1.10 59 0.591 0.783 0.548- 6 1.10 60 0.556 0.753 0.460- 6 1.10 61 0.640 0.753 0.282- 23 0.97 62 0.684 0.804 0.492- 24 0.97 63 0.641 0.418 0.327- 14 1.50 64 0.669 0.403 0.479- 14 1.49 65 0.523 0.290 0.387- 15 1.49 66 0.556 0.365 0.274- 15 1.50 67 0.522 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 0.649- 29 1.02 71 0.624 0.271 0.272- 30 1.02 72 0.609 0.222 0.357- 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) 0.221729820 0.525653080 0.336773540 0.273740540 0.395388260 0.288142500 0.143563680 0.454477670 0.238056670 0.642845790 0.641807580 0.476007950 0.549409500 0.584066440 0.492163930 0.588590460 0.777074480 0.475573280 0.275484210 0.488572830 0.294832100 0.175118900 0.534170240 0.255859340 0.366512510 0.537914820 0.370427150 0.452448640 0.471468510 0.362385950 0.380891890 0.420116390 0.496362380 0.603287000 0.578189170 0.433258210 0.636896070 0.727789580 0.430482640 0.629594990 0.423201830 0.424571980 0.564439910 0.322082370 0.354171840 0.559310900 0.368037850 0.549314610 0.288171870 0.521308240 0.196860170 0.314887240 0.509745910 0.366422580 0.199599780 0.560419300 0.161676820 0.139690250 0.595053470 0.283130980 0.595193060 0.585687250 0.324113380 0.620592730 0.501388020 0.451884490 0.632125230 0.715953610 0.320337310 0.684143870 0.769652250 0.445863880 0.400190670 0.473275740 0.411077850 0.352158350 0.458276500 0.581821460 0.465274490 0.556817110 0.356930270 0.583890730 0.371411920 0.442536070 0.594903900 0.386741980 0.635605100 0.599154600 0.259448060 0.316231650 0.210159760 0.497069220 0.395303170 0.229707370 0.576476310 0.360879170 0.262789840 0.541856860 0.166317290 0.268532230 0.372333120 0.353900090 0.305433850 0.376317250 0.261358470 0.246961970 0.378434010 0.243373880 0.117028910 0.460725020 0.188057110 0.127986200 0.436831750 0.300288560 0.165870840 0.414512070 0.214520010 0.180989790 0.583121870 0.118443410 0.111352790 0.582586830 0.309026750 0.382796560 0.557593160 0.280500540 0.366206670 0.596767920 0.432351990 0.480040160 0.425884160 0.420340210 0.456769140 0.448405890 0.268549100 0.349473030 0.370321330 0.455933900 0.421051080 0.386456690 0.534764640 0.320593570 0.475239060 0.570191160 0.368204240 0.489190300 0.625303850 0.495597940 0.565683040 0.324922120 0.464043990 0.579193740 0.418271790 0.635411540 0.641776980 0.548100290 0.677280080 0.624039590 0.464632880 0.607761110 0.626107100 0.297283380 0.549307460 0.578815280 0.565591040 0.534687430 0.538458750 0.461740440 0.530864700 0.628633150 0.472206570 0.587801330 0.827541400 0.446156170 0.590594010 0.782809410 0.548466770 0.556431590 0.753148420 0.460404440 0.639706600 0.753404110 0.282035390 0.684150340 0.804010890 0.491529700 0.640806700 0.418454450 0.327216660 0.668747560 0.402978260 0.479374210 0.522562610 0.290191180 0.386974750 0.556145380 0.365304730 0.274425600 0.522498890 0.417530350 0.557417030 0.542016300 0.298504560 0.560730180 0.600924880 0.435485920 0.651046770 0.621848740 0.357719100 0.649465890 0.623877370 0.270595850 0.272244220 0.608821710 0.221603330 0.357292430 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) 0.22172982 0.52565308 0.33677354 0.27374054 0.39538826 0.28814250 0.14356368 0.45447767 0.23805667 0.64284579 0.64180758 0.47600795 0.54940950 0.58406644 0.49216393 0.58859046 0.77707448 0.47557328 0.27548421 0.48857283 0.29483210 0.17511890 0.53417024 0.25585934 0.36651251 0.53791482 0.37042715 0.45244864 0.47146851 0.36238595 0.38089189 0.42011639 0.49636238 0.60328700 0.57818917 0.43325821 0.63689607 0.72778958 0.43048264 0.62959499 0.42320183 0.42457198 0.56443991 0.32208237 0.35417184 0.55931090 0.36803785 0.54931461 0.28817187 0.52130824 0.19686017 0.31488724 0.50974591 0.36642258 0.19959978 0.56041930 0.16167682 0.13969025 0.59505347 0.28313098 0.59519306 0.58568725 0.32411338 0.62059273 0.50138802 0.45188449 0.63212523 0.71595361 0.32033731 0.68414387 0.76965225 0.44586388 0.40019067 0.47327574 0.41107785 0.35215835 0.45827650 0.58182146 0.46527449 0.55681711 0.35693027 0.58389073 0.37141192 0.44253607 0.59490390 0.38674198 0.63560510 0.59915460 0.25944806 0.31623165 0.21015976 0.49706922 0.39530317 0.22970737 0.57647631 0.36087917 0.26278984 0.54185686 0.16631729 0.26853223 0.37233312 0.35390009 0.30543385 0.37631725 0.26135847 0.24696197 0.37843401 0.24337388 0.11702891 0.46072502 0.18805711 0.12798620 0.43683175 0.30028856 0.16587084 0.41451207 0.21452001 0.18098979 0.58312187 0.11844341 0.11135279 0.58258683 0.30902675 0.38279656 0.55759316 0.28050054 0.36620667 0.59676792 0.43235199 0.48004016 0.42588416 0.42034021 0.45676914 0.44840589 0.26854910 0.34947303 0.37032133 0.45593390 0.42105108 0.38645669 0.53476464 0.32059357 0.47523906 0.57019116 0.36820424 0.48919030 0.62530385 0.49559794 0.56568304 0.32492212 0.46404399 0.57919374 0.41827179 0.63541154 0.64177698 0.54810029 0.67728008 0.62403959 0.46463288 0.60776111 0.62610710 0.29728338 0.54930746 0.57881528 0.56559104 0.53468743 0.53845875 0.46174044 0.53086470 0.62863315 0.47220657 0.58780133 0.82754140 0.44615617 0.59059401 0.78280941 0.54846677 0.55643159 0.75314842 0.46040444 0.63970660 0.75340411 0.28203539 0.68415034 0.80401089 0.49152970 0.64080670 0.41845445 0.32721666 0.66874756 0.40297826 0.47937421 0.52256261 0.29019118 0.38697475 0.55614538 0.36530473 0.27442560 0.52249889 0.41753035 0.55741703 0.54201630 0.29850456 0.56073018 0.60092488 0.43548592 0.65104677 0.62184874 0.35771910 0.64946589 0.62387737 0.27059585 0.27224422 0.60882171 0.22160333 0.35729243 position of ions in cartesian coordinates (Angst): 6.65189460 10.51306160 5.05160310 8.21221620 7.90776520 4.32213750 4.30691040 9.08955340 3.57085005 19.28537370 12.83615160 7.14011925 16.48228500 11.68132880 7.38245895 17.65771380 15.54148960 7.13359920 8.26452630 9.77145660 4.42248150 5.25356700 10.68340480 3.83789010 10.99537530 10.75829640 5.55640725 13.57345920 9.42937020 5.43578925 11.42675670 8.40232780 7.44543570 18.09861000 11.56378340 6.49887315 19.10688210 14.55579160 6.45723960 18.88784970 8.46403660 6.36857970 16.93319730 6.44164740 5.31257760 16.77932700 7.36075700 8.23971915 8.64515610 10.42616480 2.95290255 9.44661720 10.19491820 5.49633870 5.98799340 11.20838600 2.42515230 4.19070750 11.90106940 4.24696470 17.85579180 11.71374500 4.86170070 18.61778190 10.02776040 6.77826735 18.96375690 14.31907220 4.80505965 20.52431610 15.39304500 6.68795820 12.00572010 9.46551480 6.16616775 10.56475050 9.16553000 8.72732190 13.95823470 11.13634220 5.35395405 17.51672190 7.42823840 6.63804105 17.84711700 7.73483960 9.53407650 17.97463800 5.18896120 4.74347475 6.30479280 9.94138440 5.92954755 6.89122110 11.52952620 5.41318755 7.88369520 10.83713720 2.49475935 8.05596690 7.44666240 5.30850135 9.16301550 7.52634500 3.92037705 7.40885910 7.56868020 3.65060820 3.51086730 9.21450040 2.82085665 3.83958600 8.73663500 4.50432840 4.97612520 8.29024140 3.21780015 5.42969370 11.66243740 1.77665115 3.34058370 11.65173660 4.63540125 11.48389680 11.15186320 4.20750810 10.98620010 11.93535840 6.48527985 14.40120480 8.51768320 6.30510315 13.70307420 8.96811780 4.02823650 10.48419090 7.40642660 6.83900850 12.63153240 7.72913380 8.02146960 9.61780710 9.50478120 8.55286740 11.04612720 9.78380600 9.37955775 14.86793820 11.31366080 4.87383180 13.92131970 11.58387480 6.27407685 19.06234620 12.83553960 8.22150435 20.31840240 12.48079180 6.96949320 18.23283330 12.52214200 4.45925070 16.47922380 11.57630560 8.48386560 16.04062290 10.76917500 6.92610660 15.92594100 12.57266300 7.08309855 17.63403990 16.55082800 6.69234255 17.71782030 15.65618820 8.22700155 16.69294770 15.06296840 6.90606660 19.19119800 15.06808220 4.23053085 20.52451020 16.08021780 7.37294550 19.22420100 8.36908900 4.90824990 20.06242680 8.05956520 7.19061315 15.67687830 5.80382360 5.80462125 16.68436140 7.30609460 4.11638400 15.67496670 8.35060700 8.36125545 16.26048900 5.97009120 8.41095270 18.02774640 8.70971840 9.76570155 18.65546220 7.15438200 9.74198835 18.71632110 5.41191700 4.08366330 18.26465130 4.43206660 5.35938645 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2389 Maximum index for augmentation-charges 1430 (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) : 0.1449032E+04 (-0.4423897E+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 = 15297.21373000 -Hartree energ DENC = -20814.49428351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28542948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00404406 eigenvalues EBANDS = -1103.82719808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.03167413 eV energy without entropy = 1449.02763007 energy(sigma->0) = 1449.03032611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216265E+04 (-0.1140793E+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 = 15297.21373000 -Hartree energ DENC = -20814.49428351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28542948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04963013 eigenvalues EBANDS = -2320.13780429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.76665400 eV energy without entropy = 232.71702387 energy(sigma->0) = 232.75011062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5954738E+03 (-0.5918752E+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 = 15297.21373000 -Hartree energ DENC = -20814.49428351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28542948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02892092 eigenvalues EBANDS = -2915.59084737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.70709830 eV energy without entropy = -362.73601922 energy(sigma->0) = -362.71673860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6994467E+02 (-0.6968637E+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 = 15297.21373000 -Hartree energ DENC = -20814.49428351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28542948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03290258 eigenvalues EBANDS = -2985.53949608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.65176534 eV energy without entropy = -432.68466793 energy(sigma->0) = -432.66273287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1588719E+01 (-0.1585362E+01) number of electron 183.9999965 magnetization augmentation part 8.2731131 magnetization Broyden mixing: rms(total) = 0.42586E+01 rms(broyden)= 0.42562E+01 rms(prec ) = 0.44181E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -20814.49428351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28542948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03345625 eigenvalues EBANDS = -2987.12876854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.24048414 eV energy without entropy = -434.27394039 energy(sigma->0) = -434.25163622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4564665E+02 (-0.1483023E+02) number of electron 183.9999968 magnetization augmentation part 6.3727875 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01 rms(prec ) = 0.21170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21242.02051066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.46949258 PAW double counting = 10128.35640175 -9982.85724012 entropy T*S EENTRO = 0.03986414 eigenvalues EBANDS = -2534.03728146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.59383818 eV energy without entropy = -388.63370231 energy(sigma->0) = -388.60712622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3411406E+01 (-0.1298046E+01) number of electron 183.9999968 magnetization augmentation part 6.0906246 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01 rms(prec ) = 0.10645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2865 1.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21383.78791699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.54284582 PAW double counting = 15019.34839123 -14874.55682091 entropy T*S EENTRO = 0.02371902 eigenvalues EBANDS = -2396.20808614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.18243237 eV energy without entropy = -385.20615139 energy(sigma->0) = -385.19033871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1464328E+01 (-0.1993067E+00) number of electron 183.9999967 magnetization augmentation part 6.1791097 magnetization Broyden mixing: rms(total) = 0.43310E+00 rms(broyden)= 0.43304E+00 rms(prec ) = 0.45290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.2475 1.0673 1.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21458.55041205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54035267 PAW double counting = 17264.03424689 -17119.46294405 entropy T*S EENTRO = 0.04795683 eigenvalues EBANDS = -2323.78274012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71810424 eV energy without entropy = -383.76606106 energy(sigma->0) = -383.73408985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5395669E+00 (-0.9997155E-01) number of electron 183.9999967 magnetization augmentation part 6.1602727 magnetization Broyden mixing: rms(total) = 0.10785E+00 rms(broyden)= 0.10772E+00 rms(prec ) = 0.12781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 2.3216 1.0620 1.0620 0.8510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21540.89724334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53739776 PAW double counting = 18910.46443097 -18766.18036300 entropy T*S EENTRO = 0.03589255 eigenvalues EBANDS = -2244.59408788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17853734 eV energy without entropy = -383.21442989 energy(sigma->0) = -383.19050153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7434864E-01 (-0.1206558E-01) number of electron 183.9999967 magnetization augmentation part 6.1475645 magnetization Broyden mixing: rms(total) = 0.95043E-01 rms(broyden)= 0.94994E-01 rms(prec ) = 0.11198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 2.2847 1.2005 0.9487 0.9817 0.9817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21562.29279104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18924047 PAW double counting = 19035.50971478 -18891.21559915 entropy T*S EENTRO = 0.05270416 eigenvalues EBANDS = -2223.80289351 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10418870 eV energy without entropy = -383.15689286 energy(sigma->0) = -383.12175676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2163123E-01 (-0.9390456E-02) number of electron 183.9999967 magnetization augmentation part 6.1415916 magnetization Broyden mixing: rms(total) = 0.10611E+00 rms(broyden)= 0.10587E+00 rms(prec ) = 0.12228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 2.1738 1.6457 1.0590 1.0590 0.6600 0.6600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21575.32289345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38662910 PAW double counting = 19025.49855432 -18881.14848027 entropy T*S EENTRO = 0.04981079 eigenvalues EBANDS = -2211.00161355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08255747 eV energy without entropy = -383.13236826 energy(sigma->0) = -383.09916107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3449787E-01 (-0.7818217E-02) number of electron 183.9999967 magnetization augmentation part 6.1431651 magnetization Broyden mixing: rms(total) = 0.43775E-01 rms(broyden)= 0.43545E-01 rms(prec ) = 0.58583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2360 2.2198 2.2198 1.1125 1.1125 0.8479 0.5698 0.5698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21587.97509968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59244823 PAW double counting = 19009.41184897 -18865.02325777 entropy T*S EENTRO = 0.05127317 eigenvalues EBANDS = -2198.56070812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04805960 eV energy without entropy = -383.09933278 energy(sigma->0) = -383.06515066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8566151E-02 (-0.2779750E-02) number of electron 183.9999967 magnetization augmentation part 6.1393224 magnetization Broyden mixing: rms(total) = 0.70585E-01 rms(broyden)= 0.70464E-01 rms(prec ) = 0.82197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 2.5885 2.5885 1.1103 1.1103 0.9460 0.7169 0.7169 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21604.26695622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86347139 PAW double counting = 19006.01008524 -18861.58276983 entropy T*S EENTRO = 0.05282629 eigenvalues EBANDS = -2182.57158591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03949345 eV energy without entropy = -383.09231974 energy(sigma->0) = -383.05710222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1213757E-01 (-0.4145796E-02) number of electron 183.9999967 magnetization augmentation part 6.1389580 magnetization Broyden mixing: rms(total) = 0.26806E-01 rms(broyden)= 0.26698E-01 rms(prec ) = 0.34665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 2.6672 2.6672 1.1062 1.1062 0.9198 0.7388 0.7388 0.5366 0.4653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21620.30467424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11289842 PAW double counting = 18998.85508382 -18854.40113368 entropy T*S EENTRO = 0.05199551 eigenvalues EBANDS = -2166.79696129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02735588 eV energy without entropy = -383.07935139 energy(sigma->0) = -383.04468772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4929065E-02 (-0.7576176E-03) number of electron 183.9999967 magnetization augmentation part 6.1368567 magnetization Broyden mixing: rms(total) = 0.23694E-01 rms(broyden)= 0.23659E-01 rms(prec ) = 0.30779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 3.1271 2.5468 1.1885 1.1885 1.0209 0.7576 0.7576 0.7750 0.5326 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21626.28790940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16967141 PAW double counting = 18982.91375319 -18838.45331717 entropy T*S EENTRO = 0.05067210 eigenvalues EBANDS = -2160.88059067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03228495 eV energy without entropy = -383.08295705 energy(sigma->0) = -383.04917565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7025128E-02 (-0.2746091E-03) number of electron 183.9999967 magnetization augmentation part 6.1366803 magnetization Broyden mixing: rms(total) = 0.15919E-01 rms(broyden)= 0.15907E-01 rms(prec ) = 0.21017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 3.4031 2.5221 1.3801 1.3801 1.0502 1.0502 0.7262 0.7262 0.7037 0.5765 0.3996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21635.98538077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25926346 PAW double counting = 18963.86908540 -18819.39905735 entropy T*S EENTRO = 0.05082827 eigenvalues EBANDS = -2151.28948467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03931008 eV energy without entropy = -383.09013835 energy(sigma->0) = -383.05625283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1038174E-01 (-0.4696941E-03) number of electron 183.9999967 magnetization augmentation part 6.1368346 magnetization Broyden mixing: rms(total) = 0.16792E-01 rms(broyden)= 0.16725E-01 rms(prec ) = 0.20217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 4.2880 2.4750 2.1126 1.1462 1.1462 0.9725 0.9183 0.9183 0.6517 0.6517 0.4819 0.4069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21643.79635698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31906010 PAW double counting = 18955.67238030 -18811.20064580 entropy T*S EENTRO = 0.05306945 eigenvalues EBANDS = -2143.55263449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04969182 eV energy without entropy = -383.10276128 energy(sigma->0) = -383.06738164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7471616E-02 (-0.2402092E-03) number of electron 183.9999967 magnetization augmentation part 6.1364907 magnetization Broyden mixing: rms(total) = 0.10478E-01 rms(broyden)= 0.10467E-01 rms(prec ) = 0.12184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 4.9062 2.4250 2.4250 1.2425 1.0770 1.0770 0.9571 0.9571 0.6492 0.6492 0.6527 0.4012 0.5008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21650.37545769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35834109 PAW double counting = 18946.27322512 -18801.79715861 entropy T*S EENTRO = 0.05179444 eigenvalues EBANDS = -2137.02334338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05716344 eV energy without entropy = -383.10895787 energy(sigma->0) = -383.07442825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7133415E-02 (-0.9417803E-04) number of electron 183.9999967 magnetization augmentation part 6.1368641 magnetization Broyden mixing: rms(total) = 0.62805E-02 rms(broyden)= 0.62751E-02 rms(prec ) = 0.74901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 5.5806 2.5020 2.5020 1.3638 1.3638 0.9991 0.9991 0.9691 0.7648 0.7648 0.6628 0.6628 0.4034 0.4786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21653.09555075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36307485 PAW double counting = 18948.05600347 -18803.57866357 entropy T*S EENTRO = 0.05193306 eigenvalues EBANDS = -2134.31652951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06429685 eV energy without entropy = -383.11622992 energy(sigma->0) = -383.08160787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6901471E-02 (-0.3964256E-04) number of electron 183.9999967 magnetization augmentation part 6.1364324 magnetization Broyden mixing: rms(total) = 0.28591E-02 rms(broyden)= 0.28503E-02 rms(prec ) = 0.37985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 6.3289 2.9810 2.4157 1.6461 1.6461 1.1819 1.0203 1.0203 0.7671 0.7713 0.7713 0.6563 0.6563 0.4030 0.4843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21654.82939474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36257358 PAW double counting = 18954.16075483 -18809.68295420 entropy T*S EENTRO = 0.05180116 eigenvalues EBANDS = -2132.58941453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07119832 eV energy without entropy = -383.12299949 energy(sigma->0) = -383.08846538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5961183E-02 (-0.3024072E-04) number of electron 183.9999967 magnetization augmentation part 6.1363725 magnetization Broyden mixing: rms(total) = 0.19862E-02 rms(broyden)= 0.19816E-02 rms(prec ) = 0.25261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 6.8905 3.1317 2.2574 1.8221 1.8221 1.3074 1.0551 1.0551 0.6562 0.6562 0.9524 0.7865 0.7865 0.7528 0.4848 0.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21655.86268775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35280127 PAW double counting = 18959.25721248 -18814.77905829 entropy T*S EENTRO = 0.05175304 eigenvalues EBANDS = -2131.55261585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07715951 eV energy without entropy = -383.12891255 energy(sigma->0) = -383.09441052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3114018E-02 (-0.1506406E-04) number of electron 183.9999967 magnetization augmentation part 6.1363092 magnetization Broyden mixing: rms(total) = 0.24667E-02 rms(broyden)= 0.24642E-02 rms(prec ) = 0.28319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6262 7.3265 3.9164 2.3932 2.3932 1.5442 1.1030 1.1030 1.1519 1.0600 1.0600 0.6560 0.6560 0.8315 0.7814 0.7814 0.4844 0.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.25492062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34747792 PAW double counting = 18960.18294203 -18815.70433662 entropy T*S EENTRO = 0.05166845 eigenvalues EBANDS = -2131.15854028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08027352 eV energy without entropy = -383.13194198 energy(sigma->0) = -383.09749634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2435567E-02 (-0.1827339E-04) number of electron 183.9999967 magnetization augmentation part 6.1362978 magnetization Broyden mixing: rms(total) = 0.13520E-02 rms(broyden)= 0.13418E-02 rms(prec ) = 0.16112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6153 7.5014 4.0906 2.3640 2.3640 1.5203 1.5203 1.1559 1.1559 1.0748 1.0748 0.6546 0.6546 0.7865 0.7865 0.7421 0.7421 0.4841 0.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.49296092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34293610 PAW double counting = 18961.38230619 -18816.90435871 entropy T*S EENTRO = 0.05188316 eigenvalues EBANDS = -2130.91795049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08270909 eV energy without entropy = -383.13459225 energy(sigma->0) = -383.10000348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5302049E-03 (-0.2033697E-05) number of electron 183.9999967 magnetization augmentation part 6.1362577 magnetization Broyden mixing: rms(total) = 0.12505E-02 rms(broyden)= 0.12499E-02 rms(prec ) = 0.14515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6840 7.9385 4.5255 2.5418 2.5418 1.9099 1.9099 1.0272 1.0272 1.0757 1.0757 1.0819 0.6550 0.6550 0.7934 0.7934 0.7783 0.7783 0.4843 0.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.57321200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34296956 PAW double counting = 18960.73711318 -18816.25926610 entropy T*S EENTRO = 0.05184605 eigenvalues EBANDS = -2130.83812558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08323930 eV energy without entropy = -383.13508535 energy(sigma->0) = -383.10052131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6034026E-03 (-0.3576843E-05) number of electron 183.9999967 magnetization augmentation part 6.1362418 magnetization Broyden mixing: rms(total) = 0.52474E-03 rms(broyden)= 0.51704E-03 rms(prec ) = 0.61948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6951 8.2324 4.8624 2.5956 2.5956 1.9706 1.9706 1.1095 1.1095 1.0952 1.0952 0.6548 0.6548 1.0172 0.8111 0.8111 0.8193 0.8193 0.7914 0.4030 0.4843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.62107809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34177206 PAW double counting = 18959.71941865 -18815.24134478 entropy T*S EENTRO = 0.05173640 eigenvalues EBANDS = -2130.78978253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08384270 eV energy without entropy = -383.13557910 energy(sigma->0) = -383.10108817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2119070E-03 (-0.6396776E-06) number of electron 183.9999967 magnetization augmentation part 6.1362625 magnetization Broyden mixing: rms(total) = 0.44588E-03 rms(broyden)= 0.44548E-03 rms(prec ) = 0.52053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6743 8.2870 4.9565 2.6337 2.6337 1.9148 1.9148 1.2214 1.2214 0.9538 0.9538 1.0585 1.0585 1.0400 0.6551 0.6551 0.8038 0.8038 0.4030 0.4843 0.7541 0.7541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.64625287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34175175 PAW double counting = 18959.54970038 -18815.07158612 entropy T*S EENTRO = 0.05173301 eigenvalues EBANDS = -2130.76483635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08405461 eV energy without entropy = -383.13578762 energy(sigma->0) = -383.10129894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1015529E-03 (-0.2466439E-06) number of electron 183.9999967 magnetization augmentation part 6.1362585 magnetization Broyden mixing: rms(total) = 0.41169E-03 rms(broyden)= 0.41166E-03 rms(prec ) = 0.47784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7625 8.5107 5.6912 3.2745 2.5232 2.0694 1.9424 1.9424 1.0966 1.0966 1.2208 1.0835 1.0835 0.6549 0.6549 0.9371 0.9371 0.8058 0.8058 0.7788 0.7788 0.4030 0.4843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.65626732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34172064 PAW double counting = 18959.52634328 -18815.04822912 entropy T*S EENTRO = 0.05173337 eigenvalues EBANDS = -2130.75489259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08415616 eV energy without entropy = -383.13588952 energy(sigma->0) = -383.10140061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1405461E-03 (-0.6368368E-06) number of electron 183.9999967 magnetization augmentation part 6.1362565 magnetization Broyden mixing: rms(total) = 0.23636E-03 rms(broyden)= 0.23408E-03 rms(prec ) = 0.26772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7504 8.6011 5.9602 3.2977 2.4091 2.4091 1.8700 1.8700 1.1965 1.1965 1.1433 1.0117 1.0117 1.0300 1.0300 0.6549 0.6549 0.8067 0.8067 0.8080 0.8080 0.7957 0.4030 0.4843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.67666834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34200977 PAW double counting = 18959.65207218 -18815.17400369 entropy T*S EENTRO = 0.05177651 eigenvalues EBANDS = -2130.73491873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08429670 eV energy without entropy = -383.13607321 energy(sigma->0) = -383.10155554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1969973E-04 (-0.1509060E-06) number of electron 183.9999967 magnetization augmentation part 6.1362445 magnetization Broyden mixing: rms(total) = 0.16779E-03 rms(broyden)= 0.16775E-03 rms(prec ) = 0.19093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7669 8.6212 6.1533 3.6214 2.5351 2.3821 2.0356 1.6692 1.4309 1.4309 1.1291 1.1291 1.0969 1.0969 0.6549 0.6549 0.4030 0.4843 0.8034 0.8034 0.9763 0.8675 0.8675 0.7794 0.7794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.68024541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34192897 PAW double counting = 18959.69201713 -18815.21396316 entropy T*S EENTRO = 0.05177166 eigenvalues EBANDS = -2130.73126119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08431640 eV energy without entropy = -383.13608807 energy(sigma->0) = -383.10157363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3139450E-04 (-0.1559152E-06) number of electron 183.9999967 magnetization augmentation part 6.1362529 magnetization Broyden mixing: rms(total) = 0.98006E-04 rms(broyden)= 0.97426E-04 rms(prec ) = 0.10815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7810 8.7177 6.4752 3.9725 2.6074 2.5179 2.1192 1.6128 1.5069 1.5069 1.2423 1.2423 1.0710 1.0710 0.6549 0.6549 0.4030 0.4843 0.8126 0.8126 0.8763 0.8763 0.8349 0.8349 0.8078 0.8078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.68429611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34180579 PAW double counting = 18959.64121178 -18815.16312310 entropy T*S EENTRO = 0.05176031 eigenvalues EBANDS = -2130.72714207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08434780 eV energy without entropy = -383.13610811 energy(sigma->0) = -383.10160124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9669220E-05 (-0.5251329E-07) number of electron 183.9999967 magnetization augmentation part 6.1362529 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15297.21373000 -Hartree energ DENC = -21656.68816538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34183018 PAW double counting = 18959.65047109 -18815.17240500 entropy T*S EENTRO = 0.05175776 eigenvalues EBANDS = -2130.72328171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08435747 eV energy without entropy = -383.13611523 energy(sigma->0) = -383.10161006 -------------------------------------------------------------------------------------------------------- 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 -57.5308 2 -57.3872 3 -57.9365 4 -57.6705 5 -57.5469 6 -58.0897 7 -93.0024 8 -93.4777 9 -92.9657 10 -92.7431 11 -92.7701 12 -93.1459 13 -93.6293 14 -93.1391 15 -92.8079 16 -92.7776 17 -79.3235 18 -79.6204 19 -80.3945 20 -80.2066 21 -79.5899 22 -79.8302 23 -80.5266 24 -80.3223 25 -71.9228 26 -72.2255 27 -72.1641 28 -71.9480 29 -72.1723 30 -72.3114 31 -41.6607 32 -41.5603 33 -43.3855 34 -41.1848 35 -41.1430 36 -41.2474 37 -41.7349 38 -41.7676 39 -41.7022 40 -44.7368 41 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----------------------------------------------------------------------------------- 6.65189 10.51306 5.05160 -0.048421 0.008953 -0.010200 8.21222 7.90777 4.32214 -0.013789 -0.006141 -0.007209 4.30691 9.08955 3.57085 -0.010183 -0.009734 -0.002166 19.28537 12.83615 7.14012 0.050547 -0.115338 0.015275 16.48229 11.68133 7.38246 -0.037022 -0.579793 -0.068412 17.65771 15.54149 7.13360 0.064505 -0.031819 -0.026236 8.26453 9.77146 4.42248 0.022868 0.023886 0.042436 5.25357 10.68340 3.83789 -0.004847 0.010365 -0.012353 10.99538 10.75830 5.55641 -0.069294 0.005734 -0.052490 13.57346 9.42937 5.43579 0.147537 0.321172 0.299344 11.42676 8.40233 7.44544 0.036057 -0.117490 -0.223639 18.09861 11.56378 6.49887 0.056919 -0.087388 -0.236844 19.10688 14.55579 6.45724 0.045362 -0.113048 0.033647 18.88785 8.46404 6.36858 0.064833 -0.084355 -0.136508 16.93320 6.44165 5.31258 -0.134807 0.104212 -0.112797 16.77933 7.36076 8.23972 0.068609 -0.097215 -0.004134 8.64516 10.42616 2.95290 0.023706 -0.035621 0.012127 9.44662 10.19492 5.49634 -0.098691 0.025022 0.015843 5.98799 11.20839 2.42515 0.025938 -0.038360 0.069900 4.19071 11.90107 4.24696 0.051307 0.033631 -0.024658 17.85579 11.71374 4.86170 -0.071797 -0.076314 0.110594 18.61778 10.02776 6.77827 0.109543 0.129296 0.108269 18.96376 14.31907 4.80506 0.054804 0.090456 -0.018988 20.52432 15.39305 6.68796 0.040665 0.249288 0.033940 12.00572 9.46551 6.16617 -0.289339 -0.100054 0.017215 10.56475 9.16553 8.72732 -0.100192 0.119750 0.002803 13.95823 11.13634 5.35395 0.865429 -0.547225 -0.296428 17.51672 7.42824 6.63804 0.070073 0.127099 0.100218 17.84712 7.73484 9.53408 0.008051 0.047983 0.022154 17.97464 5.18896 4.74347 0.078008 -0.071515 0.003275 6.30479 9.94138 5.92955 -0.002889 0.002004 -0.003785 6.89122 11.52953 5.41319 0.003801 -0.017698 -0.010864 7.88370 10.83714 2.49476 -0.036947 0.020587 -0.032705 8.05597 7.44666 5.30850 -0.003849 -0.000052 0.009822 9.16302 7.52634 3.92038 0.005886 0.000423 -0.002352 7.40886 7.56868 3.65061 -0.004977 -0.015577 -0.005577 3.51087 9.21450 2.82086 -0.001406 -0.000387 -0.005358 3.83959 8.73664 4.50433 0.005459 0.009697 -0.009019 4.97613 8.29024 3.21780 -0.003333 0.004127 -0.001839 5.42969 11.66244 1.77665 -0.045975 0.039776 -0.053251 3.34058 11.65174 4.63540 -0.074535 -0.027877 0.035069 11.48390 11.15186 4.20751 -0.150929 -0.018822 -0.002328 10.98620 11.93536 6.48528 0.021125 -0.090182 -0.055533 14.40120 8.51768 6.30510 0.022870 0.133800 -0.157922 13.70307 8.96812 4.02824 -0.145442 -0.140185 -0.115537 10.48419 7.40643 6.83901 0.060521 0.058900 0.128676 12.63153 7.72913 8.02147 -0.081651 0.047163 -0.032120 9.61781 9.50478 8.55287 0.109095 -0.047509 0.023554 11.04613 9.78381 9.37956 -0.018106 -0.058331 -0.051911 14.86794 11.31366 4.87383 -0.716890 0.260389 0.438571 13.92132 11.58387 6.27408 0.287476 0.109705 -0.205901 19.06235 12.83554 8.22150 0.325153 0.111145 0.049874 20.31840 12.48079 6.96949 -0.044555 0.184808 0.131183 18.23283 12.52214 4.45925 -0.017423 0.061092 0.078770 16.47922 11.57631 8.48387 0.126771 0.001981 -0.323495 16.04062 10.76917 6.92611 -0.509930 0.354427 0.432791 15.92594 12.57266 7.08310 -0.231442 0.061382 0.002058 17.63404 16.55083 6.69234 0.008791 -0.016651 -0.001377 17.71782 15.65619 8.22700 0.012367 -0.005180 0.010122 16.69295 15.06297 6.90607 0.040057 -0.028017 -0.013173 19.19120 15.06808 4.23053 -0.015766 -0.019601 -0.006119 20.52451 16.08022 7.37295 0.037536 -0.000050 -0.052039 19.22420 8.36909 4.90825 -0.014620 -0.034661 0.097854 20.06243 8.05957 7.19061 0.017906 -0.084441 -0.006829 15.67688 5.80382 5.80462 0.030917 0.004914 -0.005436 16.68436 7.30609 4.11638 0.015868 -0.062642 0.083478 15.67497 8.35061 8.36126 -0.029485 0.030080 -0.006008 16.26049 5.97009 8.41095 0.018806 0.034266 -0.003078 18.02775 8.70972 9.76570 0.012159 -0.082981 0.004604 18.65546 7.15438 9.74199 0.015330 0.022685 0.000922 18.71632 5.41192 4.08366 -0.011738 0.015192 -0.015253 18.26465 4.43207 5.35939 -0.022383 -0.003135 -0.002517 ----------------------------------------------------------------------------------- total drift: 0.040412 -0.013623 0.015138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0843574678 eV energy without entropy= -383.1361152295 energy(sigma->0) = -383.10161006 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.501 0.013 2.187 5 0.672 1.512 0.017 2.201 6 0.671 1.502 0.017 2.190 7 0.667 0.962 0.335 1.964 8 0.672 0.959 0.318 1.949 9 0.679 0.960 0.267 1.906 10 0.683 0.986 0.234 1.903 11 0.678 0.976 0.233 1.887 12 0.669 0.974 0.344 1.987 13 0.672 0.960 0.319 1.951 14 0.673 0.964 0.276 1.913 15 0.679 0.980 0.237 1.896 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.237 2.972 0.005 4.213 19 1.242 2.954 0.010 4.205 20 1.245 2.945 0.010 4.201 21 1.243 2.949 0.010 4.202 22 1.233 2.983 0.004 4.221 23 1.242 2.951 0.010 4.204 24 1.246 2.944 0.011 4.201 25 0.974 2.198 0.006 3.178 26 0.964 2.231 0.014 3.209 27 0.976 2.195 0.015 3.186 28 0.975 2.193 0.006 3.173 29 0.961 2.241 0.014 3.216 30 0.965 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 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 0.155 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 0.151 0.001 0.000 0.152 44 0.150 0.001 0.000 0.151 45 0.152 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.165 50 0.154 0.004 0.000 0.158 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.155 55 0.160 0.002 0.000 0.162 56 0.159 0.002 0.000 0.161 57 0.164 0.002 0.000 0.166 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 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 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 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.77 3.04 91.91 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 697.305 User time (sec): 620.655 System time (sec): 76.650 Elapsed time (sec): 698.517 Maximum memory used (kb): 1290704. Average memory used (kb): N/A Minor page faults: 358163 Major page faults: 0 Voluntary context switches: 12776