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 04:12:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.359 0.449 0.558- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.628 0.631 0.350- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.595 0.537 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.640 0.737 0.504- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.340 0.535 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.425 0.571 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.235 0.537 0.558- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.216 0.392 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.622 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.578 0.444 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.645 0.341 0.316- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.354 0.591 0.599- 33 0.98 7 1.66 18 0.286 0.533 0.516- 9 1.64 7 1.65 19 0.438 0.606 0.508- 40 0.97 8 1.69 20 0.438 0.623 0.326- 41 0.98 8 1.66 21 0.535 0.608 0.382- 54 0.99 12 1.67 22 0.584 0.505 0.320- 12 1.64 14 1.64 23 0.567 0.735 0.375- 61 0.97 13 1.68 24 0.649 0.770 0.317- 62 0.97 13 1.66 25 0.216 0.460 0.592- 9 1.74 10 1.75 11 1.76 26 0.210 0.413 0.406- 48 1.02 49 1.02 11 1.72 27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73 28 0.591 0.366 0.291- 14 1.73 16 1.75 15 1.76 29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72 30 0.523 0.266 0.227- 72 1.02 71 1.02 15 1.72 31 0.354 0.525 0.360- 1 1.10 32 0.348 0.610 0.396- 1 1.10 33 0.384 0.610 0.590- 17 0.98 34 0.351 0.411 0.509- 2 1.10 35 0.344 0.436 0.622- 2 1.10 36 0.396 0.448 0.568- 2 1.10 37 0.492 0.500 0.391- 3 1.10 38 0.446 0.466 0.331- 3 1.10 39 0.449 0.455 0.449- 3 1.10 40 0.469 0.620 0.513- 19 0.97 41 0.470 0.622 0.312- 20 0.98 42 0.234 0.582 0.638- 9 1.50 43 0.206 0.566 0.486- 9 1.49 44 0.187 0.378 0.714- 10 1.49 45 0.225 0.480 0.765- 10 1.49 46 0.259 0.355 0.523- 11 1.49 47 0.178 0.347 0.544- 11 1.49 48 0.237 0.428 0.371- 26 1.02 49 0.182 0.436 0.384- 26 1.02 50 0.142 0.540 0.734- 27 1.02 51 0.115 0.476 0.686- 27 1.02 52 0.661 0.613 0.368- 4 1.10 53 0.626 0.632 0.276- 4 1.10 54 0.539 0.657 0.378- 21 0.99 55 0.627 0.510 0.506- 5 1.10 56 0.569 0.502 0.522- 5 1.10 57 0.596 0.578 0.552- 5 1.10 58 0.634 0.790 0.522- 6 1.10 59 0.675 0.725 0.513- 6 1.10 60 0.620 0.706 0.551- 6 1.10 61 0.556 0.780 0.372- 23 0.97 62 0.667 0.805 0.342- 24 0.97 63 0.530 0.442 0.219- 14 1.49 64 0.607 0.460 0.170- 14 1.49 65 0.567 0.259 0.375- 15 1.49 66 0.510 0.348 0.357- 15 1.49 67 0.655 0.347 0.413- 16 1.49 68 0.649 0.269 0.288- 16 1.49 69 0.700 0.428 0.295- 29 1.02 70 0.689 0.390 0.197- 29 1.02 71 0.501 0.290 0.186- 30 1.02 72 0.541 0.231 0.193- 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) 0.363654370 0.561173750 0.412908740 0.359460020 0.449400000 0.558220040 0.455856100 0.490593690 0.394004020 0.627550330 0.631474400 0.350067260 0.594830400 0.537061500 0.502475500 0.639531530 0.736937190 0.503858920 0.340424260 0.534605270 0.523486230 0.425178610 0.571430520 0.408916510 0.235149250 0.537476920 0.557691770 0.193166960 0.451202070 0.699290050 0.216052010 0.391798450 0.516789080 0.584312880 0.569429120 0.387680070 0.621665660 0.719994570 0.386579440 0.578072780 0.444299570 0.247719720 0.547090340 0.309662380 0.314019950 0.645265180 0.340797720 0.315884490 0.353723180 0.591431160 0.599399660 0.285597650 0.532839200 0.516323180 0.438378580 0.606240180 0.507803790 0.438018130 0.622853160 0.325658820 0.534959220 0.607772780 0.382425570 0.584121200 0.504989180 0.320225390 0.566758850 0.734867510 0.375403020 0.648981080 0.769660000 0.316533780 0.215555080 0.459538350 0.591833530 0.210000720 0.412764750 0.406280290 0.142735960 0.490121430 0.719681680 0.590676310 0.366127720 0.290835280 0.686234260 0.387015590 0.264582230 0.523224530 0.266489230 0.226922240 0.353805500 0.525457180 0.360499680 0.348266190 0.609632060 0.395815600 0.383649430 0.609662220 0.589853500 0.350769000 0.410870170 0.508831190 0.343696440 0.435581060 0.621863870 0.395779740 0.448161650 0.568277170 0.491893710 0.500018220 0.391165700 0.446239090 0.466362190 0.330966470 0.449395610 0.455249490 0.448613900 0.469362120 0.619776550 0.513477570 0.469842240 0.622376550 0.312378740 0.233638630 0.581891040 0.637830270 0.206348100 0.565737560 0.485943850 0.186557040 0.378077450 0.713607290 0.224750220 0.480405080 0.765332000 0.259342340 0.355162420 0.522682360 0.178427360 0.347277240 0.543528080 0.237029540 0.427646430 0.370500940 0.182074620 0.436478970 0.384323480 0.141971330 0.539764950 0.734478120 0.114708700 0.476361880 0.686122820 0.661037570 0.613332110 0.368343040 0.626412150 0.632178130 0.276447960 0.538707710 0.656826220 0.378161360 0.626844790 0.510284040 0.505756170 0.568550320 0.501724330 0.522470560 0.595665230 0.577595720 0.552079350 0.634191980 0.789694590 0.522063460 0.675096440 0.725494130 0.513438570 0.620449100 0.706326070 0.551433040 0.555886660 0.780463230 0.372133220 0.666998620 0.805173100 0.341572910 0.530488020 0.441994920 0.218758700 0.607309020 0.460153450 0.170234660 0.567011410 0.258898720 0.375256710 0.510213870 0.347535770 0.357250010 0.654575080 0.346816600 0.413320780 0.649143830 0.269381070 0.287642110 0.699759010 0.427658400 0.294928150 0.689277130 0.389837570 0.197196940 0.500898240 0.289523480 0.186301350 0.540633730 0.231046850 0.193169700 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) 0.36365437 0.56117375 0.41290874 0.35946002 0.44940000 0.55822004 0.45585610 0.49059369 0.39400402 0.62755033 0.63147440 0.35006726 0.59483040 0.53706150 0.50247550 0.63953153 0.73693719 0.50385892 0.34042426 0.53460527 0.52348623 0.42517861 0.57143052 0.40891651 0.23514925 0.53747692 0.55769177 0.19316696 0.45120207 0.69929005 0.21605201 0.39179845 0.51678908 0.58431288 0.56942912 0.38768007 0.62166566 0.71999457 0.38657944 0.57807278 0.44429957 0.24771972 0.54709034 0.30966238 0.31401995 0.64526518 0.34079772 0.31588449 0.35372318 0.59143116 0.59939966 0.28559765 0.53283920 0.51632318 0.43837858 0.60624018 0.50780379 0.43801813 0.62285316 0.32565882 0.53495922 0.60777278 0.38242557 0.58412120 0.50498918 0.32022539 0.56675885 0.73486751 0.37540302 0.64898108 0.76966000 0.31653378 0.21555508 0.45953835 0.59183353 0.21000072 0.41276475 0.40628029 0.14273596 0.49012143 0.71968168 0.59067631 0.36612772 0.29083528 0.68623426 0.38701559 0.26458223 0.52322453 0.26648923 0.22692224 0.35380550 0.52545718 0.36049968 0.34826619 0.60963206 0.39581560 0.38364943 0.60966222 0.58985350 0.35076900 0.41087017 0.50883119 0.34369644 0.43558106 0.62186387 0.39577974 0.44816165 0.56827717 0.49189371 0.50001822 0.39116570 0.44623909 0.46636219 0.33096647 0.44939561 0.45524949 0.44861390 0.46936212 0.61977655 0.51347757 0.46984224 0.62237655 0.31237874 0.23363863 0.58189104 0.63783027 0.20634810 0.56573756 0.48594385 0.18655704 0.37807745 0.71360729 0.22475022 0.48040508 0.76533200 0.25934234 0.35516242 0.52268236 0.17842736 0.34727724 0.54352808 0.23702954 0.42764643 0.37050094 0.18207462 0.43647897 0.38432348 0.14197133 0.53976495 0.73447812 0.11470870 0.47636188 0.68612282 0.66103757 0.61333211 0.36834304 0.62641215 0.63217813 0.27644796 0.53870771 0.65682622 0.37816136 0.62684479 0.51028404 0.50575617 0.56855032 0.50172433 0.52247056 0.59566523 0.57759572 0.55207935 0.63419198 0.78969459 0.52206346 0.67509644 0.72549413 0.51343857 0.62044910 0.70632607 0.55143304 0.55588666 0.78046323 0.37213322 0.66699862 0.80517310 0.34157291 0.53048802 0.44199492 0.21875870 0.60730902 0.46015345 0.17023466 0.56701141 0.25889872 0.37525671 0.51021387 0.34753577 0.35725001 0.65457508 0.34681660 0.41332078 0.64914383 0.26938107 0.28764211 0.69975901 0.42765840 0.29492815 0.68927713 0.38983757 0.19719694 0.50089824 0.28952348 0.18630135 0.54063373 0.23104685 0.19316970 position of ions in cartesian coordinates (Angst): 10.90963110 11.22347500 6.19363110 10.78380060 8.98800000 8.37330060 13.67568300 9.81187380 5.91006030 18.82650990 12.62948800 5.25100890 17.84491200 10.74123000 7.53713250 19.18594590 14.73874380 7.55788380 10.21272780 10.69210540 7.85229345 12.75535830 11.42861040 6.13374765 7.05447750 10.74953840 8.36537655 5.79500880 9.02404140 10.48935075 6.48156030 7.83596900 7.75183620 17.52938640 11.38858240 5.81520105 18.64996980 14.39989140 5.79869160 17.34218340 8.88599140 3.71579580 16.41271020 6.19324760 4.71029925 19.35795540 6.81595440 4.73826735 10.61169540 11.82862320 8.99099490 8.56792950 10.65678400 7.74484770 13.15135740 12.12480360 7.61705685 13.14054390 12.45706320 4.88488230 16.04877660 12.15545560 5.73638355 17.52363600 10.09978360 4.80338085 17.00276550 14.69735020 5.63104530 19.46943240 15.39320000 4.74800670 6.46665240 9.19076700 8.87750295 6.30002160 8.25529500 6.09420435 4.28207880 9.80242860 10.79522520 17.72028930 7.32255440 4.36252920 20.58702780 7.74031180 3.96873345 15.69673590 5.32978460 3.40383360 10.61416500 10.50914360 5.40749520 10.44798570 12.19264120 5.93723400 11.50948290 12.19324440 8.84780250 10.52307000 8.21740340 7.63246785 10.31089320 8.71162120 9.32795805 11.87339220 8.96323300 8.52415755 14.75681130 10.00036440 5.86748550 13.38717270 9.32724380 4.96449705 13.48186830 9.10498980 6.72920850 14.08086360 12.39553100 7.70216355 14.09526720 12.44753100 4.68568110 7.00915890 11.63782080 9.56745405 6.19044300 11.31475120 7.28915775 5.59671120 7.56154900 10.70410935 6.74250660 9.60810160 11.47998000 7.78027020 7.10324840 7.84023540 5.35282080 6.94554480 8.15292120 7.11088620 8.55292860 5.55751410 5.46223860 8.72957940 5.76485220 4.25913990 10.79529900 11.01717180 3.44126100 9.52723760 10.29184230 19.83112710 12.26664220 5.52514560 18.79236450 12.64356260 4.14671940 16.16123130 13.13652440 5.67242040 18.80534370 10.20568080 7.58634255 17.05650960 10.03448660 7.83705840 17.86995690 11.55191440 8.28119025 19.02575940 15.79389180 7.83095190 20.25289320 14.50988260 7.70157855 18.61347300 14.12652140 8.27149560 16.67659980 15.60926460 5.58199830 20.00995860 16.10346200 5.12359365 15.91464060 8.83989840 3.28138050 18.21927060 9.20306900 2.55351990 17.01034230 5.17797440 5.62885065 15.30641610 6.95071540 5.35875015 19.63725240 6.93633200 6.19981170 19.47431490 5.38762140 4.31463165 20.99277030 8.55316800 4.42392225 20.67831390 7.79675140 2.95795410 15.02694720 5.79046960 2.79452025 16.21901190 4.62093700 2.89754550 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2382 Maximum index for augmentation-charges 4252 (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 : 322 total energy-change (2. order) : 0.1511410E+04 (-0.4353497E+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 = 15960.70516016 -Hartree energ DENC = -21477.75858435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05528366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04646757 eigenvalues EBANDS = -1041.48834092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1511.40993830 eV energy without entropy = 1511.36347073 energy(sigma->0) = 1511.39444911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256879E+04 (-0.1180092E+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 = 15960.70516016 -Hartree energ DENC = -21477.75858435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05528366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05092221 eigenvalues EBANDS = -2298.37155156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.53118230 eV energy without entropy = 254.48026009 energy(sigma->0) = 254.51420823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087396E+03 (-0.6050821E+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 = 15960.70516016 -Hartree energ DENC = -21477.75858435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05528366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02597794 eigenvalues EBANDS = -2907.08619961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.20841001 eV energy without entropy = -354.23438795 energy(sigma->0) = -354.21706932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7890802E+02 (-0.7856534E+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 = 15960.70516016 -Hartree energ DENC = -21477.75858435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05528366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03372493 eigenvalues EBANDS = -2986.00196184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.11642526 eV energy without entropy = -433.15015019 energy(sigma->0) = -433.12766690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1860740E+01 (-0.1857398E+01) number of electron 184.0000011 magnetization augmentation part 8.2867073 magnetization Broyden mixing: rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01 rms(prec ) = 0.44192E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -21477.75858435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05528366 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03407499 eigenvalues EBANDS = -2987.86305180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97716516 eV energy without entropy = -435.01124015 energy(sigma->0) = -434.98852349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4580360E+02 (-0.1484510E+02) number of electron 184.0000012 magnetization augmentation part 6.4078390 magnetization Broyden mixing: rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1534 1.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -21903.02944489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.32675706 PAW double counting = 10130.03431986 -9984.53908570 entropy T*S EENTRO = 0.04307467 eigenvalues EBANDS = -2536.95604976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.17356300 eV energy without entropy = -389.21663768 energy(sigma->0) = -389.18792123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3458881E+01 (-0.1259213E+01) number of electron 184.0000013 magnetization augmentation part 6.1094522 magnetization Broyden mixing: rms(total) = 0.10358E+01 rms(broyden)= 0.10356E+01 rms(prec ) = 0.10605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 1.2915 1.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22043.66818933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.55128509 PAW double counting = 15062.63667544 -14917.88242105 entropy T*S EENTRO = 0.04687087 eigenvalues EBANDS = -2400.34576843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.71468166 eV energy without entropy = -385.76155253 energy(sigma->0) = -385.73030528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1425279E+01 (-0.1904351E+00) number of electron 184.0000014 magnetization augmentation part 6.2085362 magnetization Broyden mixing: rms(total) = 0.41943E+00 rms(broyden)= 0.41938E+00 rms(prec ) = 0.43814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 2.3102 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22115.03028943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.48830387 PAW double counting = 17270.89525609 -17126.35757852 entropy T*S EENTRO = 0.04524207 eigenvalues EBANDS = -2331.27720219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.28940235 eV energy without entropy = -384.33464442 energy(sigma->0) = -384.30448304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5255656E+00 (-0.1060985E+00) number of electron 184.0000012 magnetization augmentation part 6.1751213 magnetization Broyden mixing: rms(total) = 0.11741E+00 rms(broyden)= 0.11724E+00 rms(prec ) = 0.13695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 2.3076 1.0425 1.0425 0.8584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22200.31730950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81328539 PAW double counting = 18981.32091703 -18837.10319951 entropy T*S EENTRO = 0.02799162 eigenvalues EBANDS = -2249.45238749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76383671 eV energy without entropy = -383.79182833 energy(sigma->0) = -383.77316725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.7200553E-01 (-0.1395107E-01) number of electron 184.0000013 magnetization augmentation part 6.1681405 magnetization Broyden mixing: rms(total) = 0.81855E-01 rms(broyden)= 0.81627E-01 rms(prec ) = 0.98686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 2.2501 1.4024 1.0366 1.0366 0.5579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22213.99346997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13903537 PAW double counting = 19010.52871572 -18866.27388217 entropy T*S EENTRO = 0.05054844 eigenvalues EBANDS = -2236.08964433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69183118 eV energy without entropy = -383.74237962 energy(sigma->0) = -383.70868066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2456740E-01 (-0.1218163E-01) number of electron 184.0000013 magnetization augmentation part 6.1657078 magnetization Broyden mixing: rms(total) = 0.80420E-01 rms(broyden)= 0.80140E-01 rms(prec ) = 0.95340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 2.1758 1.7166 1.0714 1.0714 0.6312 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22228.72398801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39984760 PAW double counting = 19003.08322048 -18858.76947036 entropy T*S EENTRO = 0.04957312 eigenvalues EBANDS = -2221.65331237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66726378 eV energy without entropy = -383.71683690 energy(sigma->0) = -383.68378815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1940793E-01 (-0.1090704E-01) number of electron 184.0000013 magnetization augmentation part 6.1647779 magnetization Broyden mixing: rms(total) = 0.44576E-01 rms(broyden)= 0.44266E-01 rms(prec ) = 0.59395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 2.3227 2.3227 1.1313 1.1313 0.9876 0.5829 0.3154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22238.92752172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58221420 PAW double counting = 19000.67594716 -18856.32892127 entropy T*S EENTRO = 0.05147143 eigenvalues EBANDS = -2211.64791140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64785585 eV energy without entropy = -383.69932728 energy(sigma->0) = -383.66501299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1713511E-01 (-0.2126202E-02) number of electron 184.0000013 magnetization augmentation part 6.1648354 magnetization Broyden mixing: rms(total) = 0.36230E-01 rms(broyden)= 0.36154E-01 rms(prec ) = 0.47101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 2.5044 2.5044 1.0914 1.0914 1.0248 1.0248 0.4689 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22259.81302557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94893542 PAW double counting = 19000.33683462 -18855.93918819 entropy T*S EENTRO = 0.05374741 eigenvalues EBANDS = -2191.16489017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63072073 eV energy without entropy = -383.68446814 energy(sigma->0) = -383.64863654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7160734E-03 (-0.4799503E-02) number of electron 184.0000013 magnetization augmentation part 6.1602929 magnetization Broyden mixing: rms(total) = 0.46757E-01 rms(broyden)= 0.46531E-01 rms(prec ) = 0.55921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 3.0192 2.5031 1.1165 1.1165 1.1015 0.8536 0.8536 0.3522 0.3522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22271.23774125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11578614 PAW double counting = 18987.80890871 -18843.39958725 entropy T*S EENTRO = 0.05472008 eigenvalues EBANDS = -2179.92038899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63143681 eV energy without entropy = -383.68615689 energy(sigma->0) = -383.64967684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2750185E-02 (-0.7554967E-02) number of electron 184.0000013 magnetization augmentation part 6.1610701 magnetization Broyden mixing: rms(total) = 0.39096E-01 rms(broyden)= 0.38822E-01 rms(prec ) = 0.45833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 3.3679 2.4918 1.2279 1.2279 1.0146 1.0146 0.7787 0.7787 0.3340 0.3340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22281.19109692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23200144 PAW double counting = 18972.42700887 -18827.99840929 entropy T*S EENTRO = 0.05762813 eigenvalues EBANDS = -2170.10818498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63418699 eV energy without entropy = -383.69181513 energy(sigma->0) = -383.65339637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5269476E-02 (-0.1466000E-02) number of electron 184.0000013 magnetization augmentation part 6.1604786 magnetization Broyden mixing: rms(total) = 0.11570E-01 rms(broyden)= 0.11482E-01 rms(prec ) = 0.16686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 3.7587 2.4846 1.6960 1.1347 1.1347 0.9070 0.9070 0.9508 0.6870 0.3331 0.3331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22289.03529718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29402508 PAW double counting = 18957.26421998 -18812.82927881 entropy T*S EENTRO = 0.05950005 eigenvalues EBANDS = -2162.33949135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63945647 eV energy without entropy = -383.69895652 energy(sigma->0) = -383.65928982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1020330E-01 (-0.5265008E-03) number of electron 184.0000013 magnetization augmentation part 6.1596883 magnetization Broyden mixing: rms(total) = 0.16811E-01 rms(broyden)= 0.16750E-01 rms(prec ) = 0.20505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 3.8616 2.4682 1.7738 1.1170 1.1170 0.9305 0.9305 0.8112 0.6720 0.6720 0.3348 0.3348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22296.95549481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34710548 PAW double counting = 18948.56908488 -18804.13476559 entropy T*S EENTRO = 0.06336782 eigenvalues EBANDS = -2154.48582331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64965977 eV energy without entropy = -383.71302759 energy(sigma->0) = -383.67078237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2988381E-02 (-0.3260525E-03) number of electron 184.0000013 magnetization augmentation part 6.1599273 magnetization Broyden mixing: rms(total) = 0.10549E-01 rms(broyden)= 0.10497E-01 rms(prec ) = 0.13828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 3.8688 2.4710 1.6988 1.1335 1.1335 1.0009 1.0009 0.8935 0.6420 0.5665 0.5665 0.3342 0.3342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22298.65292030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35168223 PAW double counting = 18949.34565933 -18804.91095220 entropy T*S EENTRO = 0.06554439 eigenvalues EBANDS = -2152.79852736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65264815 eV energy without entropy = -383.71819254 energy(sigma->0) = -383.67449628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.3093618E-02 (-0.5367187E-04) number of electron 184.0000013 magnetization augmentation part 6.1599393 magnetization Broyden mixing: rms(total) = 0.90798E-02 rms(broyden)= 0.90715E-02 rms(prec ) = 0.12062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 4.4132 2.6369 1.9286 1.6914 1.0976 1.0976 1.0757 1.0757 0.9092 0.9092 0.6002 0.6002 0.3349 0.3349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22299.95535661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35202706 PAW double counting = 18950.72451249 -18806.28934615 entropy T*S EENTRO = 0.06542168 eigenvalues EBANDS = -2151.49986599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65574177 eV energy without entropy = -383.72116345 energy(sigma->0) = -383.67754899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9565681E-02 (-0.1684814E-03) number of electron 184.0000013 magnetization augmentation part 6.1588679 magnetization Broyden mixing: rms(total) = 0.21706E-01 rms(broyden)= 0.21653E-01 rms(prec ) = 0.24093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 4.9261 2.5195 2.3197 1.0021 1.0021 1.3139 1.0708 1.0708 1.0003 1.0003 0.5893 0.5535 0.5535 0.3346 0.3346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22304.30101283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35771116 PAW double counting = 18950.67088343 -18806.23341336 entropy T*S EENTRO = 0.06423966 eigenvalues EBANDS = -2147.17058126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66530745 eV energy without entropy = -383.72954711 energy(sigma->0) = -383.68672067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.9722308E-03 (-0.2901966E-03) number of electron 184.0000013 magnetization augmentation part 6.1589802 magnetization Broyden mixing: rms(total) = 0.10722E-01 rms(broyden)= 0.10706E-01 rms(prec ) = 0.12121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 5.3213 2.5701 2.4112 1.2401 1.2401 1.3100 1.0359 1.0359 0.9617 0.9617 0.6015 0.6015 0.5861 0.5861 0.3347 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22304.63482124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36514242 PAW double counting = 18949.83194085 -18805.39455724 entropy T*S EENTRO = 0.06489169 eigenvalues EBANDS = -2146.84379746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66433522 eV energy without entropy = -383.72922690 energy(sigma->0) = -383.68596578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2785157E-02 (-0.1565363E-03) number of electron 184.0000013 magnetization augmentation part 6.1596136 magnetization Broyden mixing: rms(total) = 0.70167E-02 rms(broyden)= 0.69866E-02 rms(prec ) = 0.83805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 6.2679 2.8700 2.4172 1.5014 0.9485 0.9485 1.1464 1.1464 0.9395 0.9395 0.8148 0.8148 0.6622 0.6622 0.5540 0.3347 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22305.26902830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36232485 PAW double counting = 18948.82878725 -18804.38993812 entropy T*S EENTRO = 0.06554759 eigenvalues EBANDS = -2146.21167940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66712037 eV energy without entropy = -383.73266797 energy(sigma->0) = -383.68896957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5097774E-02 (-0.6080368E-04) number of electron 184.0000013 magnetization augmentation part 6.1590188 magnetization Broyden mixing: rms(total) = 0.70049E-02 rms(broyden)= 0.69651E-02 rms(prec ) = 0.78284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 6.5914 2.9032 2.4298 1.0799 1.0799 1.3197 1.1949 1.1949 1.0857 1.0857 0.7650 0.7650 0.6421 0.6421 0.5425 0.5425 0.3347 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22306.70162328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35756096 PAW double counting = 18952.49004511 -18808.05065016 entropy T*S EENTRO = 0.06513639 eigenvalues EBANDS = -2144.77955291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67221815 eV energy without entropy = -383.73735454 energy(sigma->0) = -383.69393028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1426092E-02 (-0.2607906E-04) number of electron 184.0000013 magnetization augmentation part 6.1588964 magnetization Broyden mixing: rms(total) = 0.46156E-02 rms(broyden)= 0.46121E-02 rms(prec ) = 0.51897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 7.1327 3.2430 2.3750 1.8527 1.8527 1.0441 1.0441 1.0797 1.0482 1.0482 0.8296 0.8296 0.6547 0.6547 0.6383 0.5843 0.5843 0.3347 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22306.82865415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35432350 PAW double counting = 18952.76377446 -18808.32413632 entropy T*S EENTRO = 0.06500820 eigenvalues EBANDS = -2144.65082569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67364424 eV energy without entropy = -383.73865244 energy(sigma->0) = -383.69531364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3462262E-02 (-0.9236869E-04) number of electron 184.0000013 magnetization augmentation part 6.1591739 magnetization Broyden mixing: rms(total) = 0.27377E-02 rms(broyden)= 0.27140E-02 rms(prec ) = 0.31436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 7.2541 3.6459 2.2764 2.2764 1.1032 1.1032 1.4447 1.0830 1.0830 0.9599 0.9599 0.8969 0.8969 0.6386 0.6386 0.3347 0.3347 0.6003 0.6003 0.5931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.02785059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34506064 PAW double counting = 18953.33423185 -18808.89411646 entropy T*S EENTRO = 0.06537244 eigenvalues EBANDS = -2144.44667014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67710650 eV energy without entropy = -383.74247894 energy(sigma->0) = -383.69889731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1339019E-02 (-0.1991801E-04) number of electron 184.0000013 magnetization augmentation part 6.1590932 magnetization Broyden mixing: rms(total) = 0.27164E-02 rms(broyden)= 0.27152E-02 rms(prec ) = 0.29149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 7.2664 3.6879 2.2766 2.2766 1.1211 1.1211 1.3491 1.0618 1.0618 1.0882 1.0882 0.8618 0.8618 0.6127 0.6127 0.6231 0.6231 0.3347 0.3347 0.5089 0.4347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.20846843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34248798 PAW double counting = 18954.49336262 -18810.05286543 entropy T*S EENTRO = 0.06532444 eigenvalues EBANDS = -2144.26515246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67844552 eV energy without entropy = -383.74376996 energy(sigma->0) = -383.70022033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.3187284E-03 (-0.2376007E-05) number of electron 184.0000013 magnetization augmentation part 6.1590622 magnetization Broyden mixing: rms(total) = 0.21102E-02 rms(broyden)= 0.21097E-02 rms(prec ) = 0.22700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 7.4902 3.9263 2.4461 2.4461 1.3522 1.3522 1.1087 1.1087 1.1667 1.0648 1.0648 0.8611 0.8611 0.7674 0.7674 0.6571 0.6571 0.3347 0.3347 0.5775 0.5775 0.6441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.24144725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34160973 PAW double counting = 18954.16193078 -18809.72143571 entropy T*S EENTRO = 0.06531924 eigenvalues EBANDS = -2144.23160679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67876425 eV energy without entropy = -383.74408349 energy(sigma->0) = -383.70053733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8105535E-03 (-0.6166713E-05) number of electron 184.0000013 magnetization augmentation part 6.1590077 magnetization Broyden mixing: rms(total) = 0.11297E-02 rms(broyden)= 0.11260E-02 rms(prec ) = 0.12893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 7.9615 4.4755 2.5654 2.5654 1.6831 1.6831 1.1352 1.1352 1.0648 1.0648 0.8526 0.8526 0.9795 0.8701 0.8701 0.6336 0.6336 0.7442 0.7442 0.3347 0.3347 0.5706 0.5706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.32487738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34022811 PAW double counting = 18953.68704811 -18809.24656019 entropy T*S EENTRO = 0.06526617 eigenvalues EBANDS = -2144.14754538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67957480 eV energy without entropy = -383.74484097 energy(sigma->0) = -383.70133019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.4939130E-03 (-0.2769227E-05) number of electron 184.0000013 magnetization augmentation part 6.1589892 magnetization Broyden mixing: rms(total) = 0.54311E-03 rms(broyden)= 0.54108E-03 rms(prec ) = 0.61857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5083 8.3051 4.6384 2.6858 2.6858 1.7615 1.7615 1.1194 1.1194 1.1282 1.1282 0.9747 0.9747 1.0175 0.8041 0.8041 0.6411 0.6411 0.7592 0.7592 0.3347 0.3347 0.6785 0.5717 0.5717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.34765990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33955046 PAW double counting = 18953.23683713 -18808.79655925 entropy T*S EENTRO = 0.06525619 eigenvalues EBANDS = -2144.12435910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68006872 eV energy without entropy = -383.74532490 energy(sigma->0) = -383.70182078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1836496E-03 (-0.1330899E-05) number of electron 184.0000013 magnetization augmentation part 6.1589613 magnetization Broyden mixing: rms(total) = 0.51749E-03 rms(broyden)= 0.51595E-03 rms(prec ) = 0.56892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 8.4548 5.1824 2.8147 2.4835 1.8795 1.8795 1.1182 1.1182 1.3524 1.0982 1.0982 0.9174 0.9174 0.9389 0.8691 0.8691 0.8226 0.8226 0.6387 0.6387 0.3347 0.3347 0.6738 0.5719 0.5719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.40018047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33976650 PAW double counting = 18953.10287011 -18808.66264721 entropy T*S EENTRO = 0.06521922 eigenvalues EBANDS = -2144.07214627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68025237 eV energy without entropy = -383.74547158 energy(sigma->0) = -383.70199210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1246277E-03 (-0.7554189E-06) number of electron 184.0000013 magnetization augmentation part 6.1589100 magnetization Broyden mixing: rms(total) = 0.70578E-03 rms(broyden)= 0.70549E-03 rms(prec ) = 0.76427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 8.4816 5.3150 2.9671 2.4716 2.0868 2.0868 1.1229 1.1229 1.3688 1.1691 0.9394 0.9394 0.9973 0.9973 0.8186 0.8186 0.6402 0.6402 0.3347 0.3347 0.8117 0.8117 0.7526 0.7526 0.5731 0.5731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.42176201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34002297 PAW double counting = 18953.41795586 -18808.97790164 entropy T*S EENTRO = 0.06521836 eigenvalues EBANDS = -2144.05077627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68037699 eV energy without entropy = -383.74559535 energy(sigma->0) = -383.70211644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5403517E-04 (-0.2043571E-06) number of electron 184.0000013 magnetization augmentation part 6.1589016 magnetization Broyden mixing: rms(total) = 0.56711E-03 rms(broyden)= 0.56709E-03 rms(prec ) = 0.61546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5682 8.5470 5.6258 3.1750 2.5147 2.3661 2.3661 1.1183 1.1183 1.2252 1.2252 1.0881 1.0881 1.1082 0.9075 0.9075 0.8630 0.8630 0.6404 0.6404 0.8919 0.7857 0.7857 0.3347 0.3347 0.6761 0.5720 0.5720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.43389902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34010823 PAW double counting = 18953.48118898 -18809.04111204 entropy T*S EENTRO = 0.06522837 eigenvalues EBANDS = -2144.03881131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68043103 eV energy without entropy = -383.74565940 energy(sigma->0) = -383.70217382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3678714E-04 (-0.2831769E-06) number of electron 184.0000013 magnetization augmentation part 6.1589242 magnetization Broyden mixing: rms(total) = 0.25833E-03 rms(broyden)= 0.25757E-03 rms(prec ) = 0.28060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 8.5502 5.8509 3.1597 2.5270 2.3696 2.3696 1.1168 1.1168 1.4264 1.1691 1.1691 1.0018 1.0018 1.0689 1.0689 0.9807 0.8243 0.8243 0.6401 0.6401 0.7805 0.7805 0.3347 0.3347 0.7295 0.6945 0.5722 0.5722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.43800121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34001765 PAW double counting = 18953.43742718 -18808.99731284 entropy T*S EENTRO = 0.06523310 eigenvalues EBANDS = -2144.03469745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68046782 eV energy without entropy = -383.74570092 energy(sigma->0) = -383.70221218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1011141E-04 (-0.9934490E-07) number of electron 184.0000013 magnetization augmentation part 6.1589215 magnetization Broyden mixing: rms(total) = 0.21680E-03 rms(broyden)= 0.21642E-03 rms(prec ) = 0.23906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5504 8.5691 5.9429 3.0858 2.4918 2.3592 2.3592 1.1173 1.1173 1.4029 1.4029 1.1627 1.1627 1.0779 1.0779 1.0006 1.0006 0.8629 0.8629 0.8258 0.8258 0.6403 0.6403 0.3347 0.3347 0.7424 0.7424 0.6744 0.5722 0.5722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.43393095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33998756 PAW double counting = 18953.39802063 -18808.95790883 entropy T*S EENTRO = 0.06523356 eigenvalues EBANDS = -2144.03874565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68047793 eV energy without entropy = -383.74571148 energy(sigma->0) = -383.70222245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6550745E-05 (-0.3285313E-07) number of electron 184.0000013 magnetization augmentation part 6.1589215 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15960.70516016 -Hartree energ DENC = -22307.43189455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33988381 PAW double counting = 18953.35748283 -18808.91734664 entropy T*S EENTRO = 0.06523390 eigenvalues EBANDS = -2144.04070959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68048448 eV energy without entropy = -383.74571838 energy(sigma->0) = -383.70222911 -------------------------------------------------------------------------------------------------------- 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 -57.1280 2 -57.1770 3 -57.2663 4 -57.9608 5 -57.8563 6 -58.2963 7 -92.7987 8 -92.8501 9 -93.1859 10 -93.0434 11 -93.0155 12 -93.5673 13 -93.8843 14 -93.3617 15 -93.0485 16 -93.0452 17 -79.0325 18 -79.7050 19 -79.8156 20 -79.4260 21 -80.0070 22 -80.1108 23 -80.8684 24 -80.5632 25 -72.2317 26 -72.4165 27 -72.5864 28 -72.1150 29 -72.4734 30 -72.5398 31 -41.2676 32 -41.1797 33 -43.1540 34 -41.0121 35 -40.9801 36 -41.0301 37 -41.0938 38 -41.0914 39 -41.0978 40 -44.1318 41 -43.6538 42 -39.9456 43 -39.8595 44 -40.0525 45 -40.0350 46 -39.9597 47 -40.0345 48 -43.1033 49 -43.1227 50 -43.2473 51 -43.2632 52 -42.0578 53 -41.9891 54 -43.8490 55 -41.6504 56 -41.6047 57 -41.6935 58 -42.1088 59 -42.0812 60 -42.0588 61 -45.1682 62 -44.9914 63 -40.1164 64 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cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4748.84891 5454.84879 5756.99505 1834.69807 955.60183 -2180.51346 Hartree 6500.43163 7530.15978 8276.81578 1566.66228 783.69612 -1998.53582 E(xc) -723.11990 -723.88062 -725.10130 0.69164 0.41253 -0.19711 Local -13182.82745-14962.89145-16069.95948 -3375.23174 -1711.75657 4183.29393 n-local -65.20847 -62.93601 -66.46292 0.82293 0.46829 0.52067 augment 8.16767 9.82328 13.53656 -1.37785 -1.10242 -0.12309 Kinetic 2690.72639 2730.76133 2789.86141 -25.53067 -27.28965 -4.40821 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.2184769 -11.3521504 -11.5521622 0.7346552 0.0301294 0.0368925 in kB -1.8190902 -2.0209065 -2.0565125 0.1307831 0.0053636 0.0065676 external PRESSURE = -1.9655031 kB Pullay stress 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-.182E-03 -.474E+02 0.586E+01 0.875E+02 0.481E+02 -.551E+01 -.946E+02 -.702E+00 -.347E+00 0.717E+01 -.173E-03 -.378E-04 0.427E-03 0.595E+02 -.417E+01 0.614E+02 -.644E+02 0.742E+01 -.658E+02 0.485E+01 -.324E+01 0.428E+01 0.577E-03 -.319E-03 0.498E-03 -.317E+02 0.784E+02 0.508E+02 0.354E+02 -.835E+02 -.544E+02 -.367E+01 0.512E+01 0.355E+01 -.395E-03 0.618E-03 0.415E-03 ----------------------------------------------------------------------------------------------- -.104E+03 -.566E+02 0.614E+01 0.568E-13 0.227E-12 0.121E-12 0.104E+03 0.565E+02 -.612E+01 0.981E-02 -.328E-02 -.332E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.90963 11.22348 6.19363 -0.071301 -0.022085 0.046199 10.78380 8.98800 8.37330 -0.055315 0.033541 -0.026234 13.67568 9.81187 5.91006 -0.042143 0.001053 0.010518 18.82651 12.62949 5.25101 0.015777 0.029912 0.003236 17.84491 10.74123 7.53713 0.002777 0.008957 0.014434 19.18595 14.73874 7.55788 0.013304 0.009635 0.012501 10.21273 10.69211 7.85229 0.280155 0.057603 0.065941 12.75536 11.42861 6.13375 0.040103 -0.049189 -0.029521 7.05448 10.74954 8.36538 0.175242 0.169839 -0.093230 5.79501 9.02404 10.48935 0.048766 -0.037915 0.077067 6.48156 7.83597 7.75184 0.042995 -0.054545 0.010720 17.52939 11.38858 5.81520 0.016707 -0.052298 -0.044805 18.64997 14.39989 5.79869 0.001171 -0.006833 -0.009845 17.34218 8.88599 3.71580 0.013922 -0.126131 -0.002782 16.41271 6.19325 4.71030 0.083616 0.115124 0.110965 19.35796 6.81595 4.73827 0.094906 0.012743 -0.087964 10.61170 11.82862 8.99099 -0.042942 -0.029091 -0.028281 8.56793 10.65678 7.74485 -0.298865 -0.034133 0.036216 13.15136 12.12480 7.61706 -0.004888 -0.027208 -0.019676 13.14054 12.45706 4.88488 -0.010001 -0.016610 -0.008464 16.04878 12.15546 5.73638 0.000586 0.010990 0.009828 17.52364 10.09978 4.80338 -0.004997 0.116275 0.079870 17.00277 14.69735 5.63105 0.015857 0.001044 -0.000799 19.46943 15.39320 4.74801 -0.002755 -0.011970 -0.012561 6.46665 9.19077 8.87750 -0.044151 -0.076762 0.003792 6.30002 8.25530 6.09420 -0.027666 0.028470 -0.002527 4.28208 9.80243 10.79523 -0.021800 0.015907 -0.025107 17.72029 7.32255 4.36253 -0.117971 0.015402 -0.039246 20.58703 7.74031 3.96873 -0.002094 0.025098 0.042439 15.69674 5.32978 3.40383 0.012787 0.017679 0.032872 10.61416 10.50914 5.40750 -0.007061 -0.003216 -0.021258 10.44799 12.19264 5.93723 -0.009335 0.007624 -0.008858 11.50948 12.19324 8.84780 -0.022600 -0.021182 -0.001974 10.52307 8.21740 7.63247 0.005833 -0.026929 0.000109 10.31089 8.71162 9.32796 -0.002215 -0.014067 0.009076 11.87339 8.96323 8.52416 -0.000198 0.003252 0.001142 14.75681 10.00036 5.86749 -0.013562 -0.038758 0.002876 13.38717 9.32724 4.96450 -0.011551 -0.003459 0.014901 13.48187 9.10499 6.72921 -0.014879 -0.016930 0.001189 14.08086 12.39553 7.70216 0.021017 -0.021649 0.004595 14.09527 12.44753 4.68568 0.029420 -0.023264 -0.002494 7.00916 11.63782 9.56745 -0.016669 -0.016817 -0.004361 6.19044 11.31475 7.28916 -0.011298 -0.015457 0.012465 5.59671 7.56155 10.70411 0.001054 0.016806 -0.006867 6.74251 9.60810 11.47998 -0.004458 -0.000935 -0.025534 7.78027 7.10325 7.84024 -0.024242 0.018594 0.008220 5.35282 6.94554 8.15292 -0.005347 0.012365 -0.004412 7.11089 8.55293 5.55751 0.013608 0.000131 -0.007569 5.46224 8.72958 5.76485 0.001785 0.000103 -0.003767 4.25914 10.79530 11.01717 0.002318 0.006241 0.004328 3.44126 9.52724 10.29184 -0.001252 -0.001456 0.003770 19.83113 12.26664 5.52515 0.016710 0.003429 -0.000072 18.79236 12.64356 4.14672 0.011221 0.004278 -0.011156 16.16123 13.13652 5.67242 -0.020202 0.001552 -0.002207 18.80534 10.20568 7.58634 0.000129 -0.001134 -0.000382 17.05651 10.03449 7.83706 -0.013453 0.006360 -0.007216 17.86996 11.55191 8.28119 -0.002563 0.002307 0.002026 19.02576 15.79389 7.83095 0.006515 -0.003055 0.000763 20.25289 14.50988 7.70158 0.007415 0.004472 0.012313 18.61347 14.12652 8.27150 0.005274 0.003103 -0.015019 16.67660 15.60926 5.58200 0.014500 0.006149 -0.001943 20.00996 16.10346 5.12359 0.029601 0.042525 0.006952 15.91464 8.83990 3.28138 -0.014125 0.001437 -0.003786 18.21927 9.20307 2.55352 0.005276 0.015991 -0.005180 17.01034 5.17797 5.62885 -0.016758 -0.005170 -0.015983 15.30642 6.95072 5.35875 -0.014484 -0.023680 -0.014827 19.63725 6.93633 6.19981 0.005977 0.006801 0.025709 19.47431 5.38762 4.31463 -0.019297 0.007027 0.010730 20.99277 8.55317 4.42392 -0.026102 -0.025699 -0.022502 20.67831 7.79675 2.95795 -0.002310 0.001159 0.025374 15.02695 5.79047 2.79452 -0.048516 0.021437 -0.042274 16.21901 4.62094 2.89755 0.033043 -0.054787 -0.042450 ----------------------------------------------------------------------------------- total drift: -0.003998 -0.043351 0.016128 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6804844774 eV energy without entropy= -383.7457183814 energy(sigma->0) = -383.70222911 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.497 0.013 2.182 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.195 4 0.671 1.494 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.673 0.961 0.316 1.951 9 0.673 0.966 0.275 1.914 10 0.679 0.982 0.236 1.896 11 0.680 0.981 0.236 1.896 12 0.664 0.957 0.334 1.955 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.278 1.914 15 0.678 0.982 0.236 1.896 16 0.678 0.979 0.240 1.897 17 1.243 2.949 0.011 4.203 18 1.233 2.980 0.004 4.218 19 1.244 2.945 0.010 4.199 20 1.247 2.940 0.011 4.198 21 1.244 2.948 0.010 4.202 22 1.230 2.990 0.004 4.223 23 1.239 2.959 0.009 4.208 24 1.245 2.945 0.011 4.201 25 0.977 2.188 0.006 3.171 26 0.962 2.238 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.196 0.006 3.176 29 0.958 2.246 0.013 3.217 30 0.964 2.236 0.014 3.214 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.145 0.006 0.000 0.151 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 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 0.166 -------------------------------------------------- tot 33.08 55.80 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 323.197 User time (sec): 316.756 System time (sec): 6.441 Elapsed time (sec): 323.254 Maximum memory used (kb): 2863912. Average memory used (kb): N/A Minor page faults: 261349 Major page faults: 0 Voluntary context switches: 4165