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 08:35:02 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 0.220 0.526 0.334- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.272 0.395 0.286- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.142 0.455 0.235- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.642 0.479- 52 1.10 53 1.11 12 1.86 13 1.88 5 0.556 0.583 0.507- 57 1.06 56 1.09 55 1.12 12 1.85 6 0.590 0.776 0.478- 60 1.10 59 1.10 58 1.11 13 1.89 7 0.273 0.489 0.292- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.74 10 0.447 0.470 0.350- 45 1.49 44 1.50 25 1.74 27 1.79 11 0.379 0.420 0.493- 47 1.50 46 1.51 26 1.73 25 1.74 12 0.608 0.579 0.439- 21 1.62 22 1.65 5 1.85 4 1.86 13 0.640 0.728 0.433- 23 1.67 24 1.68 4 1.88 6 1.89 14 0.632 0.423 0.428- 64 1.49 63 1.51 22 1.63 28 1.76 15 0.566 0.322 0.357- 66 1.49 65 1.50 30 1.73 28 1.73 16 0.561 0.367 0.553- 68 1.50 67 1.50 29 1.72 28 1.79 17 0.286 0.520 0.193- 33 0.98 7 1.66 18 0.312 0.512 0.364- 7 1.65 9 1.65 19 0.198 0.561 0.160- 40 0.97 8 1.67 20 0.138 0.595 0.282- 41 0.97 8 1.66 21 0.595 0.587 0.335- 54 0.97 12 1.62 22 0.626 0.502 0.455- 14 1.63 12 1.65 23 0.634 0.716 0.323- 61 0.97 13 1.67 24 0.686 0.773 0.447- 62 0.97 13 1.68 25 0.396 0.471 0.406- 11 1.74 10 1.74 9 1.74 26 0.350 0.458 0.579- 48 1.02 49 1.02 11 1.73 27 0.455 0.558 0.334- 50 1.00 51 1.10 10 1.79 28 0.585 0.371 0.444- 15 1.73 14 1.76 16 1.79 29 0.598 0.387 0.638- 70 0.99 69 0.99 16 1.72 30 0.600 0.259 0.318- 71 1.03 72 1.03 15 1.73 31 0.209 0.498 0.392- 1 1.10 32 0.228 0.577 0.358- 1 1.11 33 0.261 0.542 0.163- 17 0.98 34 0.267 0.372 0.352- 2 1.10 35 0.304 0.376 0.259- 2 1.10 36 0.245 0.379 0.241- 2 1.10 37 0.116 0.461 0.185- 3 1.10 38 0.126 0.437 0.298- 3 1.10 39 0.164 0.415 0.212- 3 1.10 40 0.179 0.584 0.116- 19 0.97 41 0.110 0.582 0.307- 20 0.97 42 0.380 0.558 0.277- 9 1.48 43 0.365 0.597 0.430- 9 1.50 44 0.478 0.433 0.411- 10 1.50 45 0.452 0.439 0.261- 10 1.49 46 0.347 0.369 0.455- 11 1.51 47 0.419 0.387 0.532- 11 1.50 48 0.319 0.476 0.568- 26 1.02 49 0.366 0.489 0.623- 26 1.02 50 0.487 0.564 0.318- 27 1.00 51 0.446 0.585 0.395- 27 1.10 52 0.640 0.643 0.550- 4 1.10 53 0.684 0.628 0.470- 4 1.11 54 0.607 0.624 0.302- 21 0.97 55 0.560 0.586 0.581- 5 1.12 56 0.545 0.534 0.485- 5 1.09 57 0.536 0.622 0.483- 5 1.06 58 0.589 0.827 0.449- 6 1.11 59 0.592 0.783 0.551- 6 1.10 60 0.558 0.753 0.463- 6 1.10 61 0.641 0.753 0.283- 23 0.97 62 0.686 0.805 0.494- 24 0.97 63 0.642 0.418 0.330- 14 1.51 64 0.671 0.402 0.482- 14 1.49 65 0.524 0.290 0.390- 15 1.50 66 0.558 0.365 0.277- 15 1.49 67 0.524 0.417 0.562- 16 1.50 68 0.544 0.298 0.563- 16 1.50 69 0.602 0.434 0.654- 29 0.99 70 0.623 0.358 0.652- 29 0.99 71 0.625 0.270 0.274- 30 1.03 72 0.610 0.221 0.359- 30 1.03 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) 0.219936530 0.526141630 0.333723620 0.272170510 0.395477600 0.285995400 0.142079340 0.454899930 0.235482190 0.648844920 0.641778850 0.478959410 0.556458720 0.582966010 0.506985960 0.590425430 0.776427410 0.478081170 0.273490310 0.488866150 0.291920070 0.173373980 0.534637620 0.253203290 0.364086380 0.537799140 0.367333640 0.447348270 0.470123180 0.350194650 0.379031600 0.420078280 0.492853170 0.607926400 0.578591220 0.438825690 0.639550240 0.727736730 0.432574300 0.631991030 0.423084310 0.427901410 0.566114860 0.322262060 0.356757770 0.561439480 0.367438550 0.553016660 0.286340310 0.520267980 0.193032890 0.311982530 0.511594920 0.364258340 0.197819460 0.561427980 0.159604730 0.137948910 0.595085870 0.281523650 0.594693140 0.587112960 0.334620230 0.625542620 0.501553230 0.455001250 0.633683210 0.716286690 0.322698990 0.686365000 0.772619110 0.446660390 0.396405400 0.471432510 0.405856020 0.350354110 0.458034860 0.579455330 0.455291830 0.558185950 0.333693590 0.585488070 0.370971440 0.443827630 0.597546550 0.386631160 0.638419610 0.600226380 0.259127600 0.318087600 0.208633380 0.497541810 0.392465580 0.228374730 0.576780680 0.357933220 0.261251500 0.542164890 0.163066750 0.266915590 0.372322290 0.351705450 0.303908360 0.376494600 0.259207900 0.245429660 0.378676120 0.241027640 0.115530170 0.461123730 0.185496320 0.126466170 0.437459510 0.297795000 0.164278860 0.414738250 0.212157500 0.179063560 0.583818770 0.115802290 0.109557010 0.582053190 0.307289230 0.379911610 0.557553960 0.277470850 0.365000200 0.596585410 0.429773450 0.478307210 0.433343240 0.411396760 0.452067130 0.438954040 0.260821570 0.347149630 0.368762550 0.455279930 0.419277710 0.386656760 0.532233530 0.318991130 0.475600820 0.568149870 0.366188540 0.489473740 0.622677210 0.487496620 0.564093120 0.317989800 0.445829530 0.584604540 0.395239170 0.640143100 0.642594680 0.550324980 0.684447100 0.628451140 0.469782080 0.607474980 0.624425260 0.301815100 0.559903410 0.585933220 0.580971700 0.545002960 0.533752790 0.485238240 0.535753550 0.622113130 0.483394490 0.589478580 0.827100410 0.448602090 0.592269780 0.782619130 0.551067650 0.558074600 0.752851580 0.462970520 0.641105480 0.753021480 0.283370140 0.685932530 0.805200280 0.494416760 0.642374910 0.417714780 0.329620940 0.670877030 0.401641220 0.482142740 0.524151160 0.289663210 0.389688610 0.557812910 0.365093190 0.276924980 0.524203040 0.417022600 0.561623500 0.543750320 0.297908190 0.563316470 0.602355570 0.434143690 0.653855000 0.623476570 0.357946610 0.652195920 0.625355900 0.270110210 0.274068690 0.610150520 0.220553160 0.358889750 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) 0.21993653 0.52614163 0.33372362 0.27217051 0.39547760 0.28599540 0.14207934 0.45489993 0.23548219 0.64884492 0.64177885 0.47895941 0.55645872 0.58296601 0.50698596 0.59042543 0.77642741 0.47808117 0.27349031 0.48886615 0.29192007 0.17337398 0.53463762 0.25320329 0.36408638 0.53779914 0.36733364 0.44734827 0.47012318 0.35019465 0.37903160 0.42007828 0.49285317 0.60792640 0.57859122 0.43882569 0.63955024 0.72773673 0.43257430 0.63199103 0.42308431 0.42790141 0.56611486 0.32226206 0.35675777 0.56143948 0.36743855 0.55301666 0.28634031 0.52026798 0.19303289 0.31198253 0.51159492 0.36425834 0.19781946 0.56142798 0.15960473 0.13794891 0.59508587 0.28152365 0.59469314 0.58711296 0.33462023 0.62554262 0.50155323 0.45500125 0.63368321 0.71628669 0.32269899 0.68636500 0.77261911 0.44666039 0.39640540 0.47143251 0.40585602 0.35035411 0.45803486 0.57945533 0.45529183 0.55818595 0.33369359 0.58548807 0.37097144 0.44382763 0.59754655 0.38663116 0.63841961 0.60022638 0.25912760 0.31808760 0.20863338 0.49754181 0.39246558 0.22837473 0.57678068 0.35793322 0.26125150 0.54216489 0.16306675 0.26691559 0.37232229 0.35170545 0.30390836 0.37649460 0.25920790 0.24542966 0.37867612 0.24102764 0.11553017 0.46112373 0.18549632 0.12646617 0.43745951 0.29779500 0.16427886 0.41473825 0.21215750 0.17906356 0.58381877 0.11580229 0.10955701 0.58205319 0.30728923 0.37991161 0.55755396 0.27747085 0.36500020 0.59658541 0.42977345 0.47830721 0.43334324 0.41139676 0.45206713 0.43895404 0.26082157 0.34714963 0.36876255 0.45527993 0.41927771 0.38665676 0.53223353 0.31899113 0.47560082 0.56814987 0.36618854 0.48947374 0.62267721 0.48749662 0.56409312 0.31798980 0.44582953 0.58460454 0.39523917 0.64014310 0.64259468 0.55032498 0.68444710 0.62845114 0.46978208 0.60747498 0.62442526 0.30181510 0.55990341 0.58593322 0.58097170 0.54500296 0.53375279 0.48523824 0.53575355 0.62211313 0.48339449 0.58947858 0.82710041 0.44860209 0.59226978 0.78261913 0.55106765 0.55807460 0.75285158 0.46297052 0.64110548 0.75302148 0.28337014 0.68593253 0.80520028 0.49441676 0.64237491 0.41771478 0.32962094 0.67087703 0.40164122 0.48214274 0.52415116 0.28966321 0.38968861 0.55781291 0.36509319 0.27692498 0.52420304 0.41702260 0.56162350 0.54375032 0.29790819 0.56331647 0.60235557 0.43414369 0.65385500 0.62347657 0.35794661 0.65219592 0.62535590 0.27011021 0.27406869 0.61015052 0.22055316 0.35888975 position of ions in cartesian coordinates (Angst): 6.59809590 10.52283260 5.00585430 8.16511530 7.90955200 4.28993100 4.26238020 9.09799860 3.53223285 19.46534760 12.83557700 7.18439115 16.69376160 11.65932020 7.60478940 17.71276290 15.52854820 7.17121755 8.20470930 9.77732300 4.37880105 5.20121940 10.69275240 3.79804935 10.92259140 10.75598280 5.51000460 13.42044810 9.40246360 5.25291975 11.37094800 8.40156560 7.39279755 18.23779200 11.57182440 6.58238535 19.18650720 14.55473460 6.48861450 18.95973090 8.46168620 6.41852115 16.98344580 6.44524120 5.35136655 16.84318440 7.34877100 8.29524990 8.59020930 10.40535960 2.89549335 9.35947590 10.23189840 5.46387510 5.93458380 11.22855960 2.39407095 4.13846730 11.90171740 4.22285475 17.84079420 11.74225920 5.01930345 18.76627860 10.03106460 6.82501875 19.01049630 14.32573380 4.84048485 20.59095000 15.45238220 6.69990585 11.89216200 9.42865020 6.08784030 10.51062330 9.16069720 8.69182995 13.65875490 11.16371900 5.00540385 17.56464210 7.41942880 6.65741445 17.92639650 7.73262320 9.57629415 18.00679140 5.18255200 4.77131400 6.25900140 9.95083620 5.88698370 6.85124190 11.53561360 5.36899830 7.83754500 10.84329780 2.44600125 8.00746770 7.44644580 5.27558175 9.11725080 7.52989200 3.88811850 7.36288980 7.57352240 3.61541460 3.46590510 9.22247460 2.78244480 3.79398510 8.74919020 4.46692500 4.92836580 8.29476500 3.18236250 5.37190680 11.67637540 1.73703435 3.28671030 11.64106380 4.60933845 11.39734830 11.15107920 4.16206275 10.95000600 11.93170820 6.44660175 14.34921630 8.66686480 6.17095140 13.56201390 8.77908080 3.91232355 10.41448890 7.37525100 6.82919895 12.57833130 7.73313520 7.98350295 9.56973390 9.51201640 8.52224805 10.98565620 9.78947480 9.34015815 14.62489860 11.28186240 4.76984700 13.37488590 11.69209080 5.92858755 19.20429300 12.85189360 8.25487470 20.53341300 12.56902280 7.04673120 18.22424940 12.48850520 4.52722650 16.79710230 11.71866440 8.71457550 16.35008880 10.67505580 7.27857360 16.07260650 12.44226260 7.25091735 17.68435740 16.54200820 6.72903135 17.76809340 15.65238260 8.26601475 16.74223800 15.05703160 6.94455780 19.23316440 15.06042960 4.25055210 20.57797590 16.10400560 7.41625140 19.27124730 8.35429560 4.94431410 20.12631090 8.03282440 7.23214110 15.72453480 5.79326420 5.84532915 16.73438730 7.30186380 4.15387470 15.72609120 8.34045200 8.42435250 16.31250960 5.95816380 8.44974705 18.07066710 8.68287380 9.80782500 18.70429710 7.15893220 9.78293880 18.76067700 5.40220420 4.11103035 18.30451560 4.41106320 5.38334625 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1423 (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) : 0.1447574E+04 (-0.4423781E+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 = 15010.03661448 -Hartree energ DENC = -20526.86757897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12483749 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03458987 eigenvalues EBANDS = -1105.60430025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.57411480 eV energy without entropy = 1447.53952492 energy(sigma->0) = 1447.56258484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220723E+04 (-0.1144629E+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 = 15010.03661448 -Hartree energ DENC = -20526.86757897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12483749 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04659463 eigenvalues EBANDS = -2326.33979603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 226.85062378 eV energy without entropy = 226.80402915 energy(sigma->0) = 226.83509223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5946761E+03 (-0.5912605E+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 = 15010.03661448 -Hartree energ DENC = -20526.86757897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12483749 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03157494 eigenvalues EBANDS = -2921.00088218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.82548207 eV energy without entropy = -367.85705701 energy(sigma->0) = -367.83600705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6459403E+02 (-0.6436948E+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 = 15010.03661448 -Hartree energ DENC = -20526.86757897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12483749 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02089575 eigenvalues EBANDS = -2985.58423311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.41951218 eV energy without entropy = -432.44040793 energy(sigma->0) = -432.42647743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1406712E+01 (-0.1404111E+01) number of electron 183.9999970 magnetization augmentation part 8.2866542 magnetization Broyden mixing: rms(total) = 0.42665E+01 rms(broyden)= 0.42641E+01 rms(prec ) = 0.44267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -20526.86757897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12483749 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02095552 eigenvalues EBANDS = -2986.99100530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.82622461 eV energy without entropy = -433.84718013 energy(sigma->0) = -433.83320978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588646E+02 (-0.1501114E+02) number of electron 183.9999976 magnetization augmentation part 6.3759793 magnetization Broyden mixing: rms(total) = 0.20849E+01 rms(broyden)= 0.20841E+01 rms(prec ) = 0.21228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 1.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -20955.10651217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.38814233 PAW double counting = 10124.46332265 -9978.97034276 entropy T*S EENTRO = 0.03104403 eigenvalues EBANDS = -2533.02374092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.93976677 eV energy without entropy = -387.97081080 energy(sigma->0) = -387.95011478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3438387E+01 (-0.1261590E+01) number of electron 183.9999978 magnetization augmentation part 6.0922637 magnetization Broyden mixing: rms(total) = 0.10429E+01 rms(broyden)= 0.10427E+01 rms(prec ) = 0.10686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 1.2816 1.2816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21096.00167967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.45891015 PAW double counting = 15009.06531936 -14864.27569150 entropy T*S EENTRO = 0.04082684 eigenvalues EBANDS = -2396.06738453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.50137930 eV energy without entropy = -384.54220613 energy(sigma->0) = -384.51498824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1412753E+01 (-0.3308324E+00) number of electron 183.9999978 magnetization augmentation part 6.1813859 magnetization Broyden mixing: rms(total) = 0.44035E+00 rms(broyden)= 0.44028E+00 rms(prec ) = 0.45915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.2275 1.0643 1.0643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21169.85894989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.43072093 PAW double counting = 17218.86240823 -17074.29350859 entropy T*S EENTRO = 0.01623764 eigenvalues EBANDS = -2324.52385460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08862619 eV energy without entropy = -383.10486384 energy(sigma->0) = -383.09403874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5877148E+00 (-0.6510875E-01) number of electron 183.9999978 magnetization augmentation part 6.1579166 magnetization Broyden mixing: rms(total) = 0.10420E+00 rms(broyden)= 0.10413E+00 rms(prec ) = 0.12587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.2860 1.0192 1.0192 1.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21250.59504989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42687662 PAW double counting = 18860.98264331 -18716.69907887 entropy T*S EENTRO = 0.03351674 eigenvalues EBANDS = -2246.92813934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.50091137 eV energy without entropy = -382.53442810 energy(sigma->0) = -382.51208361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5925807E-01 (-0.4009466E-01) number of electron 183.9999978 magnetization augmentation part 6.1481349 magnetization Broyden mixing: rms(total) = 0.10539E+00 rms(broyden)= 0.10524E+00 rms(prec ) = 0.12065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 2.2783 1.2191 0.9872 0.9872 0.4758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21276.28003841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15323931 PAW double counting = 18989.76533026 -18845.45432448 entropy T*S EENTRO = 0.04086345 eigenvalues EBANDS = -2221.94504350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44165330 eV energy without entropy = -382.48251675 energy(sigma->0) = -382.45527445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2702042E-01 (-0.5983458E-02) number of electron 183.9999978 magnetization augmentation part 6.1435518 magnetization Broyden mixing: rms(total) = 0.64128E-01 rms(broyden)= 0.64058E-01 rms(prec ) = 0.79944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 2.2562 1.3396 1.0586 1.0586 0.8728 0.4873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21282.01301358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25544106 PAW double counting = 18992.71623280 -18848.38445193 entropy T*S EENTRO = 0.04227277 eigenvalues EBANDS = -2216.30943407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41463288 eV energy without entropy = -382.45690565 energy(sigma->0) = -382.42872380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1920484E-01 (-0.3699672E-02) number of electron 183.9999978 magnetization augmentation part 6.1432416 magnetization Broyden mixing: rms(total) = 0.47603E-01 rms(broyden)= 0.47562E-01 rms(prec ) = 0.63387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 2.3789 2.3789 1.0978 1.0978 0.7446 0.7446 0.5459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21296.26070519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49037418 PAW double counting = 18992.12478862 -18847.74396457 entropy T*S EENTRO = 0.04051137 eigenvalues EBANDS = -2202.32475252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39542804 eV energy without entropy = -382.43593941 energy(sigma->0) = -382.40893183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1858091E-01 (-0.6187522E-02) number of electron 183.9999978 magnetization augmentation part 6.1425069 magnetization Broyden mixing: rms(total) = 0.50921E-01 rms(broyden)= 0.50759E-01 rms(prec ) = 0.61145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 2.4336 2.4336 1.1134 1.1134 0.8159 0.8159 0.4561 0.4561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21320.04320246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86037981 PAW double counting = 18968.57695646 -18824.12866563 entropy T*S EENTRO = 0.04485878 eigenvalues EBANDS = -2178.96549415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.37684713 eV energy without entropy = -382.42170590 energy(sigma->0) = -382.39180005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5110485E-02 (-0.2857753E-02) number of electron 183.9999978 magnetization augmentation part 6.1411118 magnetization Broyden mixing: rms(total) = 0.21739E-01 rms(broyden)= 0.21661E-01 rms(prec ) = 0.31903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2497 2.7587 2.6526 1.0963 1.0963 1.0271 1.0271 0.5910 0.5910 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21326.28809149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96706564 PAW double counting = 18973.95154690 -18829.49993929 entropy T*S EENTRO = 0.04195411 eigenvalues EBANDS = -2172.82259259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.37173664 eV energy without entropy = -382.41369075 energy(sigma->0) = -382.38572135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3918866E-02 (-0.8318762E-03) number of electron 183.9999978 magnetization augmentation part 6.1376272 magnetization Broyden mixing: rms(total) = 0.22639E-01 rms(broyden)= 0.22587E-01 rms(prec ) = 0.28941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2958 3.2317 2.5575 1.2670 1.2670 1.0988 1.0988 0.9541 0.5473 0.5473 0.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21339.55286755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13429279 PAW double counting = 18955.42855751 -18810.95936966 entropy T*S EENTRO = 0.04053567 eigenvalues EBANDS = -2159.74512434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.37565551 eV energy without entropy = -382.41619117 energy(sigma->0) = -382.38916740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9427196E-02 (-0.6862657E-03) number of electron 183.9999978 magnetization augmentation part 6.1375596 magnetization Broyden mixing: rms(total) = 0.12850E-01 rms(broyden)= 0.12812E-01 rms(prec ) = 0.17423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 3.7868 2.5028 1.7435 1.2402 1.0015 1.0015 1.0339 0.9625 0.5424 0.5424 0.3935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21349.52350094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21131356 PAW double counting = 18933.93918810 -18789.46224922 entropy T*S EENTRO = 0.04111852 eigenvalues EBANDS = -2149.86927279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.38508270 eV energy without entropy = -382.42620122 energy(sigma->0) = -382.39878888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9719229E-02 (-0.4301671E-03) number of electron 183.9999978 magnetization augmentation part 6.1368373 magnetization Broyden mixing: rms(total) = 0.78707E-02 rms(broyden)= 0.78409E-02 rms(prec ) = 0.10596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 4.6820 2.4062 2.4062 1.1152 1.1152 1.0984 1.0984 0.9353 0.9353 0.5385 0.5385 0.3942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21357.52923227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26908837 PAW double counting = 18923.88018556 -18779.40129739 entropy T*S EENTRO = 0.03998860 eigenvalues EBANDS = -2141.93185488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39480193 eV energy without entropy = -382.43479054 energy(sigma->0) = -382.40813147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8332715E-02 (-0.1718453E-03) number of electron 183.9999978 magnetization augmentation part 6.1374051 magnetization Broyden mixing: rms(total) = 0.77022E-02 rms(broyden)= 0.76934E-02 rms(prec ) = 0.90503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 5.1240 2.4446 2.4446 1.2360 1.2360 1.0379 1.0379 0.9108 0.9108 0.8471 0.5387 0.5387 0.3935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21362.53691792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29329890 PAW double counting = 18921.39576383 -18776.91551573 entropy T*S EENTRO = 0.04016079 eigenvalues EBANDS = -2136.95824458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40313465 eV energy without entropy = -382.44329544 energy(sigma->0) = -382.41652158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6292712E-02 (-0.3871306E-04) number of electron 183.9999978 magnetization augmentation part 6.1373703 magnetization Broyden mixing: rms(total) = 0.48131E-02 rms(broyden)= 0.48110E-02 rms(prec ) = 0.58084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 5.6315 2.5088 2.5088 1.4877 1.4877 1.0925 1.0925 1.1418 0.9453 0.9453 0.8479 0.5376 0.5376 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21364.31940214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29258350 PAW double counting = 18923.22415694 -18778.74308426 entropy T*S EENTRO = 0.04013691 eigenvalues EBANDS = -2135.18213837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40942736 eV energy without entropy = -382.44956427 energy(sigma->0) = -382.42280633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7194228E-02 (-0.5383932E-04) number of electron 183.9999978 magnetization augmentation part 6.1372326 magnetization Broyden mixing: rms(total) = 0.40587E-02 rms(broyden)= 0.40510E-02 rms(prec ) = 0.48068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 6.6052 2.9383 2.2024 2.2024 1.3059 1.3059 1.0319 1.0319 0.9816 0.9816 0.8596 0.8596 0.5382 0.5382 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21365.77343316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28866255 PAW double counting = 18930.59228343 -18786.11060483 entropy T*S EENTRO = 0.04043439 eigenvalues EBANDS = -2133.73228403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41662159 eV energy without entropy = -382.45705597 energy(sigma->0) = -382.43009971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3754383E-02 (-0.2286296E-04) number of electron 183.9999978 magnetization augmentation part 6.1369204 magnetization Broyden mixing: rms(total) = 0.23790E-02 rms(broyden)= 0.23666E-02 rms(prec ) = 0.27930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6133 7.0578 3.1790 2.2797 2.2797 1.2446 1.2446 1.0214 1.0214 1.1274 1.1274 1.0113 1.0113 0.7370 0.5383 0.5383 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21366.50738342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28269973 PAW double counting = 18931.94585309 -18787.46351962 entropy T*S EENTRO = 0.04018573 eigenvalues EBANDS = -2132.99653155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42037597 eV energy without entropy = -382.46056170 energy(sigma->0) = -382.43377121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2229975E-02 (-0.1133219E-04) number of electron 183.9999978 magnetization augmentation part 6.1370541 magnetization Broyden mixing: rms(total) = 0.10337E-02 rms(broyden)= 0.10324E-02 rms(prec ) = 0.13822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6230 7.2990 3.5279 2.2720 1.7785 1.7785 1.2150 1.2150 1.1690 1.1495 1.1495 0.9528 0.9528 0.9017 0.7597 0.5383 0.5383 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21366.77763824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27857121 PAW double counting = 18932.16295261 -18787.68033571 entropy T*S EENTRO = 0.04023517 eigenvalues EBANDS = -2132.72471106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42260594 eV energy without entropy = -382.46284111 energy(sigma->0) = -382.43601767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1415275E-02 (-0.4884685E-05) number of electron 183.9999978 magnetization augmentation part 6.1369837 magnetization Broyden mixing: rms(total) = 0.81881E-03 rms(broyden)= 0.81841E-03 rms(prec ) = 0.10446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6651 7.6781 3.8555 2.3434 2.3434 1.5466 1.5466 1.2229 1.2229 1.0013 1.0013 1.0529 1.0529 0.5383 0.5383 0.3938 0.9484 0.9484 0.7364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21366.91156456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27627589 PAW double counting = 18932.46660819 -18787.98448250 entropy T*S EENTRO = 0.04022047 eigenvalues EBANDS = -2132.58939878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42402122 eV energy without entropy = -382.46424168 energy(sigma->0) = -382.43742804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9573718E-03 (-0.3678826E-05) number of electron 183.9999978 magnetization augmentation part 6.1369757 magnetization Broyden mixing: rms(total) = 0.42866E-03 rms(broyden)= 0.42843E-03 rms(prec ) = 0.59797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7070 7.9421 4.5502 2.4022 2.4022 1.6064 1.6064 1.2362 1.2362 0.3938 0.5383 0.5383 0.9855 0.9855 1.1988 1.0431 1.0431 0.9905 0.9905 0.7429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21366.98257324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27415010 PAW double counting = 18932.79322547 -18788.31092893 entropy T*S EENTRO = 0.04022220 eigenvalues EBANDS = -2132.51739427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42497859 eV energy without entropy = -382.46520079 energy(sigma->0) = -382.43838599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5626921E-03 (-0.2103721E-05) number of electron 183.9999978 magnetization augmentation part 6.1369255 magnetization Broyden mixing: rms(total) = 0.46245E-03 rms(broyden)= 0.46218E-03 rms(prec ) = 0.54195E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7355 8.2151 4.9053 2.5995 2.5995 1.7423 1.7423 1.2027 1.2027 1.1821 1.1821 1.0015 1.0015 1.0644 1.0644 0.5383 0.5383 0.3938 0.8964 0.8964 0.7413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21367.03824392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27382097 PAW double counting = 18933.18687141 -18788.70477239 entropy T*S EENTRO = 0.04022433 eigenvalues EBANDS = -2132.46176175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42554128 eV energy without entropy = -382.46576561 energy(sigma->0) = -382.43894939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2340770E-03 (-0.6754222E-06) number of electron 183.9999978 magnetization augmentation part 6.1369365 magnetization Broyden mixing: rms(total) = 0.21369E-03 rms(broyden)= 0.21350E-03 rms(prec ) = 0.28102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7634 8.3328 5.3743 2.6574 2.6574 1.7164 1.7164 1.3225 1.3225 1.3418 1.3418 0.3938 0.5383 0.5383 0.9832 0.9832 1.0450 1.0450 1.1368 0.9221 0.9221 0.7402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21367.05721093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27346876 PAW double counting = 18932.53046949 -18788.04829681 entropy T*S EENTRO = 0.04022644 eigenvalues EBANDS = -2132.44275238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42577536 eV energy without entropy = -382.46600180 energy(sigma->0) = -382.43918417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1286769E-03 (-0.6339233E-06) number of electron 183.9999978 magnetization augmentation part 6.1369468 magnetization Broyden mixing: rms(total) = 0.27468E-03 rms(broyden)= 0.27452E-03 rms(prec ) = 0.30745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7934 8.5338 5.6972 3.1122 2.5643 2.1094 2.1094 1.2210 1.2210 0.3938 0.5383 0.5383 0.9870 0.9870 1.1393 1.1393 1.2092 1.2092 1.2142 0.9352 0.9352 0.9190 0.7408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21367.06388291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27330579 PAW double counting = 18932.40458792 -18787.92238060 entropy T*S EENTRO = 0.04022329 eigenvalues EBANDS = -2132.43607760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42590404 eV energy without entropy = -382.46612733 energy(sigma->0) = -382.43931180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8057205E-04 (-0.2619303E-06) number of electron 183.9999978 magnetization augmentation part 6.1369358 magnetization Broyden mixing: rms(total) = 0.13462E-03 rms(broyden)= 0.13457E-03 rms(prec ) = 0.15629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7829 8.5998 5.8781 3.2135 2.4143 2.0145 2.0145 1.3253 1.3253 1.2662 1.2662 1.3785 0.3938 0.5383 0.5383 0.9843 0.9843 1.1357 1.1357 1.0112 1.0112 0.9186 0.9186 0.7401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21367.08573434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27363121 PAW double counting = 18932.39291498 -18787.91071811 entropy T*S EENTRO = 0.04022211 eigenvalues EBANDS = -2132.41462053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42598461 eV energy without entropy = -382.46620672 energy(sigma->0) = -382.43939198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2184833E-04 (-0.2604145E-06) number of electron 183.9999978 magnetization augmentation part 6.1369111 magnetization Broyden mixing: rms(total) = 0.19776E-03 rms(broyden)= 0.19764E-03 rms(prec ) = 0.21137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7751 8.6032 5.9841 3.4601 2.5003 2.1467 2.1467 1.2283 1.2283 1.4443 1.4443 0.3938 0.5383 0.5383 0.9857 0.9857 1.0745 1.0745 0.9926 0.9926 1.1788 1.1057 0.9071 0.9071 0.7414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21367.09368920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27380143 PAW double counting = 18932.45634863 -18787.97421006 entropy T*S EENTRO = 0.04022170 eigenvalues EBANDS = -2132.40679902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42600646 eV energy without entropy = -382.46622816 energy(sigma->0) = -382.43941369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2453337E-04 (-0.9330668E-07) number of electron 183.9999978 magnetization augmentation part 6.1369281 magnetization Broyden mixing: rms(total) = 0.87354E-04 rms(broyden)= 0.87297E-04 rms(prec ) = 0.97700E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8185 8.7653 6.4831 4.1476 2.5745 2.5745 1.6539 1.6539 1.2117 1.2117 1.3749 1.3749 1.1739 1.1739 0.3938 0.5383 0.5383 1.0024 1.0024 1.0334 1.0334 1.0152 0.9667 0.9667 0.7408 0.8569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21367.09707990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27361995 PAW double counting = 18932.26264670 -18787.78045313 entropy T*S EENTRO = 0.04022078 eigenvalues EBANDS = -2132.40330546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42603099 eV energy without entropy = -382.46625177 energy(sigma->0) = -382.43943792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1171281E-04 (-0.1045344E-06) number of electron 183.9999978 magnetization augmentation part 6.1369453 magnetization Broyden mixing: rms(total) = 0.87838E-04 rms(broyden)= 0.87747E-04 rms(prec ) = 0.94263E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7981 8.7907 6.6297 4.3338 2.5910 2.5910 1.6315 1.6315 1.5221 1.5221 1.2003 1.2003 1.1624 1.1624 0.5383 0.5383 0.3938 0.9854 0.9854 1.0194 0.7407 0.9024 0.9024 0.9707 0.9707 0.9165 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21367.09884997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27356555 PAW double counting = 18932.23403516 -18787.75183399 entropy T*S EENTRO = 0.04022038 eigenvalues EBANDS = -2132.40149991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42604270 eV energy without entropy = -382.46626308 energy(sigma->0) = -382.43944950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5646858E-05 (-0.2248161E-07) number of electron 183.9999978 magnetization augmentation part 6.1369453 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15010.03661448 -Hartree energ DENC = -21367.10026480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27359333 PAW double counting = 18932.27686675 -18787.79468109 entropy T*S EENTRO = 0.04022175 eigenvalues EBANDS = -2132.40010436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42604835 eV energy without entropy = -382.46627010 energy(sigma->0) = -382.43945560 -------------------------------------------------------------------------------------------------------- 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 -57.4568 2 -57.3439 3 -57.9035 4 -57.7259 5 -57.4632 6 -58.0936 7 -92.9407 8 -93.4070 9 -92.9484 10 -92.8928 11 -92.7432 12 -93.1499 13 -93.6943 14 -93.2072 15 -92.7665 16 -92.9948 17 -79.2810 18 -79.5550 19 -80.3687 20 -80.1671 21 -79.8281 22 -79.8872 23 -80.5372 24 -80.2520 25 -71.9190 26 -72.1637 27 -72.2028 28 -72.0124 29 -72.5020 30 -72.2485 31 -41.6065 32 -41.5014 33 -43.3405 34 -41.1274 35 -41.0947 36 -41.2004 37 -41.7080 38 -41.7424 39 -41.6741 40 -44.6493 41 -44.5978 42 -39.5992 43 -39.8051 44 -39.7653 45 -39.9992 46 -39.4596 47 -39.7212 48 -42.8278 49 -42.8361 50 -43.0210 51 -42.3177 52 -41.8932 53 -41.6946 54 -43.9495 55 -41.3299 56 -41.5121 57 -41.7071 58 -41.8101 59 -41.8386 60 -41.7794 61 -44.8878 62 -44.7081 63 -39.8287 64 -39.9133 65 -39.7449 66 -39.7623 67 -39.8267 68 -39.9353 69 -43.5265 70 -43.5310 71 -42.8759 72 -42.8738 E-fermi : -5.1567 XC(G=0): -1.0253 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0762 2.00000 2 -24.9323 2.00000 3 -24.5352 2.00000 4 -24.4240 2.00000 5 -24.3733 2.00000 6 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-0.003 8.428 -0.002 0.005 -18.626 0.003 0.003 0.004 0.005 -0.002 8.420 -0.010 0.003 -18.612 total augmentation occupancy for first ion, spin component: 1 7.294 -3.097 0.094 0.195 -0.028 0.014 0.031 -0.005 -3.097 1.343 -0.071 -0.156 0.030 -0.008 -0.017 0.003 0.094 -0.071 1.590 -0.001 -0.007 0.137 -0.003 0.006 0.195 -0.156 -0.001 1.589 0.006 -0.003 0.132 -0.001 -0.028 0.030 -0.007 0.006 1.613 0.005 -0.001 0.125 0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.125 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 4687.89296 4497.73228 5824.39895 600.15625 -509.85145 1188.70276 Hartree 6667.40993 6621.07620 8078.61402 552.64708 -435.94376 1165.17280 E(xc) -723.60683 -724.13915 -724.08204 0.09554 -0.31330 -0.24575 Local -13337.49193-13109.43099-15877.91623 -1155.49130 925.00020 -2359.29113 n-local -66.70650 -62.19303 -61.42391 -1.92352 1.10648 -1.11065 augment 10.82972 10.33707 9.76267 -0.10427 1.40948 0.01079 Kinetic 2744.21724 2742.91657 2723.94652 5.89583 17.08827 9.78010 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.6926496 -10.9383003 -13.9372741 1.2756152 -1.5040766 3.0189138 in kB -0.8353841 -1.9472330 -2.4811094 0.2270846 -0.2677553 0.5374261 external PRESSURE = -1.7545755 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 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-.194E+01 0.525E+01 -.405E+01 0.465E-04 -.104E-03 0.129E-03 ----------------------------------------------------------------------------------------------- 0.319E+02 -.489E+02 -.380E+02 0.313E-12 -.227E-12 0.291E-12 -.320E+02 0.489E+02 0.381E+02 0.140E-03 0.807E-03 -.876E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.59810 10.52283 5.00585 -0.053505 -0.001679 0.018165 8.16512 7.90955 4.28993 -0.008587 0.044538 0.000269 4.26238 9.09800 3.53223 -0.063907 -0.051199 -0.018634 19.46535 12.83558 7.18439 -0.097530 0.223171 -0.193954 16.69376 11.65932 7.60479 1.058484 -0.630222 0.545428 17.71276 15.52855 7.17122 0.123857 -0.040919 -0.018122 8.20471 9.77732 4.37880 -0.007520 -0.034139 -0.035870 5.20122 10.69275 3.79805 0.016925 -0.010273 0.091481 10.92259 10.75598 5.51000 -0.650924 -0.092981 -0.135441 13.42045 9.40246 5.25292 -0.021268 0.920932 0.691001 11.37095 8.40157 7.39280 -0.379479 -0.492166 0.154104 18.23779 11.57182 6.58239 0.325098 -0.101315 0.955123 19.18651 14.55473 6.48861 0.272533 0.196011 0.189107 18.95973 8.46169 6.41852 -0.080455 -0.436072 -0.489127 16.98345 6.44524 5.35137 -0.346409 -0.287952 -0.363851 16.84318 7.34877 8.29525 -0.130090 -0.045557 -0.587791 8.59021 10.40536 2.89549 -0.035637 -0.017663 0.050697 9.35948 10.23190 5.46388 -0.029706 0.075261 0.104131 5.93458 11.22856 2.39407 -0.103089 0.115069 -0.217974 4.13847 11.90172 4.22285 -0.190237 0.032229 0.044727 17.84079 11.74226 5.01930 -0.310931 -0.121211 -0.904879 18.76628 10.03106 6.82502 0.091193 0.083890 0.084998 19.01050 14.32573 4.84048 0.060103 -0.114608 0.025584 20.59095 15.45238 6.69991 -0.306612 -0.080867 -0.132314 11.89216 9.42865 6.08784 0.194245 0.119147 -0.396720 10.51062 9.16070 8.69183 0.101853 0.141586 -0.085258 13.65875 11.16372 5.00540 -0.995056 -0.540333 2.281116 17.56464 7.41943 6.65741 0.354486 0.719191 1.106416 17.92640 7.73262 9.57629 -1.261602 -0.550030 -0.737769 18.00679 5.18255 4.77131 0.518335 -0.353546 -0.001620 6.25900 9.95084 5.88698 -0.011727 0.007379 -0.013300 6.85124 11.53561 5.36900 -0.018243 -0.023858 -0.025836 7.83755 10.84330 2.44600 0.000444 -0.009943 -0.004325 8.00747 7.44645 5.27558 -0.001918 0.018412 -0.004254 9.11725 7.52989 3.88812 -0.011857 0.010722 0.003351 7.36289 7.57352 3.61541 -0.000165 -0.036608 -0.005529 3.46591 9.22247 2.78244 -0.005301 -0.013730 -0.006969 3.79399 8.74919 4.46693 0.004629 0.009947 -0.011495 4.92837 8.29476 3.18236 0.005629 0.014920 -0.005667 5.37191 11.67638 1.73703 0.108069 -0.083644 0.125871 3.28671 11.64106 4.60934 0.082578 0.029503 -0.038367 11.39735 11.15108 4.16206 -0.306203 -0.011760 -0.034734 10.95001 11.93171 6.44660 0.066844 -0.121394 -0.048965 14.34922 8.66686 6.17095 0.152505 0.056035 -0.080220 13.56201 8.77908 3.91232 -0.216554 -0.072086 -0.153958 10.41449 7.37525 6.82920 0.191515 0.170695 0.189891 12.57833 7.73314 7.98350 -0.092615 0.123632 -0.122997 9.56973 9.51202 8.52225 -0.026340 -0.066431 -0.060068 10.98566 9.78947 9.34016 0.061098 -0.108524 -0.074329 14.62490 11.28186 4.76985 1.044794 0.921620 -0.137597 13.37489 11.69209 5.92859 1.217581 -1.037899 -2.070642 19.20429 12.85189 8.25487 0.398616 0.119574 0.161954 20.53341 12.56902 7.04673 -0.305583 0.066799 0.072635 18.22425 12.48851 4.52723 0.067112 0.223623 0.016549 16.79710 11.71866 8.71458 0.011808 -0.204044 -0.644478 16.35009 10.67506 7.27857 -0.949464 -0.185834 0.364648 16.07261 12.44226 7.25092 -1.036357 0.816594 -0.350216 17.68436 16.54201 6.72903 0.063513 -0.139678 0.017622 17.76809 15.65238 8.26601 0.024181 -0.033977 -0.046462 16.74224 15.05703 6.94456 0.120639 -0.059874 -0.010084 19.23316 15.06043 4.25055 0.013247 0.101526 -0.032511 20.57798 16.10401 7.41625 0.031292 0.084520 0.023777 19.27125 8.35430 4.94431 0.014123 -0.004699 0.230271 20.12631 8.03282 7.23214 0.041915 -0.159708 0.031856 15.72453 5.79326 5.84533 0.119612 0.100579 -0.032013 16.73439 7.30186 4.15387 -0.007505 -0.016405 0.036499 15.72609 8.34045 8.42435 0.129709 -0.072431 -0.027866 16.31251 5.95816 8.44975 0.090423 0.074047 0.056273 18.07067 8.68287 9.80783 0.270669 1.211638 0.397092 18.70430 7.15893 9.78294 1.078216 -0.679213 0.324244 18.76068 5.40220 4.11103 -0.272213 -0.022818 0.193087 18.30452 4.41106 5.38335 -0.193283 0.334503 -0.225760 ----------------------------------------------------------------------------------- total drift: -0.012626 -0.010612 0.008493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.4260483497 eV energy without entropy= -382.4662701046 energy(sigma->0) = -382.43945560 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.496 0.013 2.181 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.671 1.492 0.013 2.177 5 0.673 1.528 0.018 2.219 6 0.670 1.494 0.017 2.181 7 0.668 0.963 0.335 1.966 8 0.673 0.965 0.322 1.960 9 0.681 0.967 0.271 1.919 10 0.684 0.970 0.220 1.874 11 0.676 0.973 0.235 1.885 12 0.671 0.987 0.359 2.016 13 0.671 0.944 0.308 1.922 14 0.672 0.959 0.274 1.905 15 0.679 0.986 0.244 1.908 16 0.678 0.968 0.226 1.873 17 1.244 2.948 0.010 4.203 18 1.237 2.973 0.005 4.215 19 1.242 2.952 0.010 4.203 20 1.245 2.944 0.010 4.199 21 1.241 2.972 0.010 4.223 22 1.234 2.985 0.004 4.223 23 1.241 2.954 0.010 4.206 24 1.246 2.938 0.011 4.195 25 0.973 2.207 0.006 3.186 26 0.965 2.226 0.014 3.205 27 0.982 2.159 0.015 3.157 28 0.975 2.185 0.006 3.165 29 0.963 2.270 0.015 3.249 30 0.965 2.222 0.014 3.201 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.151 0.001 0.000 0.152 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.150 0.001 0.000 0.151 47 0.150 0.001 0.000 0.151 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.165 50 0.166 0.004 0.000 0.170 51 0.143 0.003 0.000 0.146 52 0.160 0.002 0.000 0.162 53 0.157 0.002 0.000 0.159 54 0.150 0.006 0.000 0.156 55 0.158 0.002 0.000 0.160 56 0.163 0.002 0.000 0.165 57 0.170 0.003 0.000 0.173 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.155 0.006 0.000 0.162 63 0.150 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.151 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.151 68 0.151 0.001 0.000 0.152 69 0.168 0.005 0.000 0.173 70 0.169 0.005 0.000 0.174 71 0.159 0.004 0.000 0.163 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.12 55.74 3.04 91.90 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 687.767 User time (sec): 618.622 System time (sec): 69.146 Elapsed time (sec): 689.842 Maximum memory used (kb): 1304652. Average memory used (kb): N/A Minor page faults: 377182 Major page faults: 0 Voluntary context switches: 12262