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 12:00:42 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.345- 43 1.49 42 1.49 18 1.65 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.320 0.381- 65 1.49 66 1.50 30 1.73 28 1.74 16 0.576 0.365 0.576- 67 1.49 68 1.50 29 1.71 28 1.77 17 0.272 0.523 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.66 19 0.182 0.563 0.134- 40 0.97 8 1.68 20 0.123 0.598 0.257- 41 0.97 8 1.67 21 0.612 0.582 0.346- 54 0.98 12 1.66 22 0.636 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.472- 62 0.97 13 1.67 25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.72 27 0.462 0.556 0.350- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 15 1.74 14 1.74 16 1.77 29 0.611 0.384 0.662- 69 1.00 70 1.01 16 1.71 30 0.615 0.256 0.342- 72 1.02 71 1.03 15 1.73 31 0.194 0.501 0.368- 1 1.10 32 0.213 0.580 0.333- 1 1.10 33 0.246 0.544 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.382 0.217- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.585 0.283- 20 0.97 42 0.367 0.562 0.255- 9 1.49 43 0.349 0.600 0.406- 9 1.49 44 0.464 0.423 0.397- 10 1.50 45 0.441 0.458 0.247- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.390 0.508- 11 1.48 48 0.304 0.477 0.542- 26 1.02 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.570 0.304- 27 1.02 51 0.467 0.578 0.410- 27 1.02 52 0.652 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.11 54 0.625 0.624 0.324- 21 0.98 55 0.559 0.570 0.578- 5 1.10 56 0.537 0.541 0.475- 5 1.10 57 0.544 0.629 0.494- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.575- 6 1.10 60 0.573 0.751 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.701 0.801 0.518- 24 0.97 63 0.658 0.416 0.355- 14 1.50 64 0.685 0.401 0.506- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.50 67 0.538 0.413 0.582- 16 1.49 68 0.559 0.295 0.587- 16 1.50 69 0.617 0.432 0.678- 29 1.00 70 0.638 0.355 0.676- 29 1.01 71 0.640 0.267 0.298- 30 1.03 72 0.625 0.218 0.383- 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) 0.205391280 0.528917870 0.309598200 0.256978470 0.398222310 0.261795570 0.126739360 0.457492650 0.211421050 0.655368840 0.637819830 0.502664600 0.558805410 0.579260250 0.506095230 0.604986550 0.774652480 0.502615570 0.259070700 0.491358060 0.268030620 0.158423630 0.537130050 0.229120080 0.350647980 0.541219580 0.344607460 0.439678970 0.475967740 0.344069630 0.365249890 0.423777870 0.469057100 0.615739630 0.573381210 0.456032070 0.652525510 0.724267350 0.457678280 0.646183360 0.420994810 0.451818370 0.581141880 0.319746930 0.380844620 0.576213970 0.364758030 0.575945510 0.271672310 0.523335130 0.169529210 0.299265420 0.512064340 0.338656910 0.182492810 0.562924000 0.134305560 0.123178510 0.598101340 0.257275960 0.612107670 0.581902860 0.346335120 0.635837240 0.498873900 0.479370640 0.648187420 0.713124380 0.347157550 0.699971560 0.766034370 0.472360460 0.385535190 0.478258360 0.386250730 0.335755350 0.461274740 0.554010480 0.461836260 0.555638180 0.349506800 0.600786320 0.368294620 0.468631100 0.611481050 0.384320390 0.662004340 0.615263060 0.256349350 0.342198790 0.193714370 0.500689270 0.368347940 0.213217670 0.579916450 0.333191440 0.246386750 0.544490470 0.139191550 0.251606480 0.375075280 0.327405430 0.288638010 0.379066090 0.235093840 0.230229300 0.381583350 0.216790360 0.100361280 0.464004310 0.161068660 0.110966920 0.439853390 0.273435480 0.149052150 0.417518960 0.187892620 0.163886900 0.586302490 0.091749170 0.094765220 0.585433090 0.282764220 0.367312150 0.561574030 0.254879010 0.349343100 0.599882760 0.405950890 0.463688020 0.423353180 0.396528580 0.441461670 0.458152150 0.247441400 0.333988210 0.374664500 0.428095920 0.404732170 0.389795570 0.507892830 0.304030000 0.477219470 0.542249730 0.351251940 0.492276010 0.597755770 0.485113690 0.570263110 0.304372930 0.466769450 0.578498770 0.409504720 0.651510810 0.639041640 0.575767970 0.689463490 0.619325220 0.489554950 0.625042580 0.623654490 0.323738100 0.558812350 0.570296460 0.578467220 0.537207970 0.541469380 0.474833450 0.543985260 0.628756740 0.493731170 0.604231730 0.825019160 0.473081720 0.607153640 0.780352660 0.575495600 0.572870600 0.750609540 0.487781660 0.656549910 0.750204740 0.309086000 0.700518080 0.800695290 0.517939500 0.657653370 0.415816410 0.354550650 0.685371100 0.400516060 0.506361620 0.539153290 0.288286860 0.413744370 0.573000730 0.362977290 0.300899130 0.538493200 0.413061740 0.582399720 0.559453880 0.294794360 0.587429570 0.617260580 0.432337970 0.677647410 0.638191370 0.355447580 0.676333230 0.640119400 0.267441930 0.297669660 0.624603490 0.218121750 0.382705480 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) 0.20539128 0.52891787 0.30959820 0.25697847 0.39822231 0.26179557 0.12673936 0.45749265 0.21142105 0.65536884 0.63781983 0.50266460 0.55880541 0.57926025 0.50609523 0.60498655 0.77465248 0.50261557 0.25907070 0.49135806 0.26803062 0.15842363 0.53713005 0.22912008 0.35064798 0.54121958 0.34460746 0.43967897 0.47596774 0.34406963 0.36524989 0.42377787 0.46905710 0.61573963 0.57338121 0.45603207 0.65252551 0.72426735 0.45767828 0.64618336 0.42099481 0.45181837 0.58114188 0.31974693 0.38084462 0.57621397 0.36475803 0.57594551 0.27167231 0.52333513 0.16952921 0.29926542 0.51206434 0.33865691 0.18249281 0.56292400 0.13430556 0.12317851 0.59810134 0.25727596 0.61210767 0.58190286 0.34633512 0.63583724 0.49887390 0.47937064 0.64818742 0.71312438 0.34715755 0.69997156 0.76603437 0.47236046 0.38553519 0.47825836 0.38625073 0.33575535 0.46127474 0.55401048 0.46183626 0.55563818 0.34950680 0.60078632 0.36829462 0.46863110 0.61148105 0.38432039 0.66200434 0.61526306 0.25634935 0.34219879 0.19371437 0.50068927 0.36834794 0.21321767 0.57991645 0.33319144 0.24638675 0.54449047 0.13919155 0.25160648 0.37507528 0.32740543 0.28863801 0.37906609 0.23509384 0.23022930 0.38158335 0.21679036 0.10036128 0.46400431 0.16106866 0.11096692 0.43985339 0.27343548 0.14905215 0.41751896 0.18789262 0.16388690 0.58630249 0.09174917 0.09476522 0.58543309 0.28276422 0.36731215 0.56157403 0.25487901 0.34934310 0.59988276 0.40595089 0.46368802 0.42335318 0.39652858 0.44146167 0.45815215 0.24744140 0.33398821 0.37466450 0.42809592 0.40473217 0.38979557 0.50789283 0.30403000 0.47721947 0.54224973 0.35125194 0.49227601 0.59775577 0.48511369 0.57026311 0.30437293 0.46676945 0.57849877 0.40950472 0.65151081 0.63904164 0.57576797 0.68946349 0.61932522 0.48955495 0.62504258 0.62365449 0.32373810 0.55881235 0.57029646 0.57846722 0.53720797 0.54146938 0.47483345 0.54398526 0.62875674 0.49373117 0.60423173 0.82501916 0.47308172 0.60715364 0.78035266 0.57549560 0.57287060 0.75060954 0.48778166 0.65654991 0.75020474 0.30908600 0.70051808 0.80069529 0.51793950 0.65765337 0.41581641 0.35455065 0.68537110 0.40051606 0.50636162 0.53915329 0.28828686 0.41374437 0.57300073 0.36297729 0.30089913 0.53849320 0.41306174 0.58239972 0.55945388 0.29479436 0.58742957 0.61726058 0.43233797 0.67764741 0.63819137 0.35544758 0.67633323 0.64011940 0.26744193 0.29766966 0.62460349 0.21812175 0.38270548 position of ions in cartesian coordinates (Angst): 6.16173840 10.57835740 4.64397300 7.70935410 7.96444620 3.92693355 3.80218080 9.14985300 3.17131575 19.66106520 12.75639660 7.53996900 16.76416230 11.58520500 7.59142845 18.14959650 15.49304960 7.53923355 7.77212100 9.82716120 4.02045930 4.75270890 10.74260100 3.43680120 10.51943940 10.82439160 5.16911190 13.19036910 9.51935480 5.16104445 10.95749670 8.47555740 7.03585650 18.47218890 11.46762420 6.84048105 19.57576530 14.48534700 6.86517420 19.38550080 8.41989620 6.77727555 17.43425640 6.39493860 5.71266930 17.28641910 7.29516060 8.63918265 8.15016930 10.46670260 2.54293815 8.97796260 10.24128680 5.07985365 5.47478430 11.25848000 2.01458340 3.69535530 11.96202680 3.85913940 18.36323010 11.63805720 5.19502680 19.07511720 9.97747800 7.19055960 19.44562260 14.26248760 5.20736325 20.99914680 15.32068740 7.08540690 11.56605570 9.56516720 5.79376095 10.07266050 9.22549480 8.31015720 13.85508780 11.11276360 5.24260200 18.02358960 7.36589240 7.02946650 18.34443150 7.68640780 9.93006510 18.45789180 5.12698700 5.13298185 5.81143110 10.01378540 5.52521910 6.39653010 11.59832900 4.99787160 7.39160250 10.88980940 2.08787325 7.54819440 7.50150560 4.91108145 8.65914030 7.58132180 3.52640760 6.90687900 7.63166700 3.25185540 3.01083840 9.28008620 2.41602990 3.32900760 8.79706780 4.10153220 4.47156450 8.35037920 2.81838930 4.91660700 11.72604980 1.37623755 2.84295660 11.70866180 4.24146330 11.01936450 11.23148060 3.82318515 10.48029300 11.99765520 6.08926335 13.91064060 8.46706360 5.94792870 13.24385010 9.16304300 3.71162100 10.01964630 7.49329000 6.42143880 12.14196510 7.79591140 7.61839245 9.12090000 9.54438940 8.13374595 10.53755820 9.84552020 8.96633655 14.55341070 11.40526220 4.56559395 14.00308350 11.56997540 6.14257080 19.54532430 12.78083280 8.63651955 20.68390470 12.38650440 7.34332425 18.75127740 12.47308980 4.85607150 16.76437050 11.40592920 8.67700830 16.11623910 10.82938760 7.12250175 16.31955780 12.57513480 7.40596755 18.12695190 16.50038320 7.09622580 18.21460920 15.60705320 8.63243400 17.18611800 15.01219080 7.31672490 19.69649730 15.00409480 4.63629000 21.01554240 16.01390580 7.76909250 19.72960110 8.31632820 5.31825975 20.56113300 8.01032120 7.59542430 16.17459870 5.76573720 6.20616555 17.19002190 7.25954580 4.51348695 16.15479600 8.26123480 8.73599580 16.78361640 5.89588720 8.81144355 18.51781740 8.64675940 10.16471115 19.14574110 7.10895160 10.14499845 19.20358200 5.34883860 4.46504490 18.73810470 4.36243500 5.74058220 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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 1425 (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) : 0.1448051E+04 (-0.4419325E+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 = 13981.44327834 -Hartree energ DENC = -19499.73301723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75418378 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00649178 eigenvalues EBANDS = -1103.26970583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.05118303 eV energy without entropy = 1448.04469124 energy(sigma->0) = 1448.04901910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223954E+04 (-0.1147076E+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 = 13981.44327834 -Hartree energ DENC = -19499.73301723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75418378 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05306296 eigenvalues EBANDS = -2327.26981180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.09764824 eV energy without entropy = 224.04458527 energy(sigma->0) = 224.07996058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871280E+03 (-0.5839727E+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 = 13981.44327834 -Hartree energ DENC = -19499.73301723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75418378 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03216638 eigenvalues EBANDS = -2914.37694034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.03037688 eV energy without entropy = -363.06254327 energy(sigma->0) = -363.04109901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7046728E+02 (-0.7023393E+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 = 13981.44327834 -Hartree energ DENC = -19499.73301723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75418378 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03972773 eigenvalues EBANDS = -2984.85178273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.49765793 eV energy without entropy = -433.53738566 energy(sigma->0) = -433.51090050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1580821E+01 (-0.1578139E+01) number of electron 183.9999984 magnetization augmentation part 8.2896845 magnetization Broyden mixing: rms(total) = 0.42618E+01 rms(broyden)= 0.42593E+01 rms(prec ) = 0.44219E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -19499.73301723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75418378 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03990114 eigenvalues EBANDS = -2986.43277695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07847873 eV energy without entropy = -435.11837987 energy(sigma->0) = -435.09177911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4601034E+02 (-0.1482323E+02) number of electron 183.9999992 magnetization augmentation part 6.3953853 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -19928.58616842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.07688520 PAW double counting = 10120.79106648 -9975.30088161 entropy T*S EENTRO = 0.04752782 eigenvalues EBANDS = -2531.78155432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06814091 eV energy without entropy = -389.11566873 energy(sigma->0) = -389.08398352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3457481E+01 (-0.1387532E+01) number of electron 183.9999995 magnetization augmentation part 6.1015668 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20071.67766783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29951746 PAW double counting = 15010.21712548 -14865.44850071 entropy T*S EENTRO = 0.02538169 eigenvalues EBANDS = -2392.71150042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61066039 eV energy without entropy = -385.63604208 energy(sigma->0) = -385.61912095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1479046E+01 (-0.2069434E+00) number of electron 183.9999995 magnetization augmentation part 6.1984793 magnetization Broyden mixing: rms(total) = 0.43313E+00 rms(broyden)= 0.43306E+00 rms(prec ) = 0.45253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 2.2817 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20144.49450000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26549525 PAW double counting = 17220.23476413 -17075.67412186 entropy T*S EENTRO = 0.04007259 eigenvalues EBANDS = -2322.18830853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13161449 eV energy without entropy = -384.17168708 energy(sigma->0) = -384.14497202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5386717E+00 (-0.1674681E+00) number of electron 183.9999995 magnetization augmentation part 6.1690871 magnetization Broyden mixing: rms(total) = 0.14023E+00 rms(broyden)= 0.14006E+00 rms(prec ) = 0.15889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 2.2826 1.0979 0.9199 0.9199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20228.02430275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50819750 PAW double counting = 18923.42640156 -18779.17849078 entropy T*S EENTRO = 0.02489609 eigenvalues EBANDS = -2242.03462835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59294280 eV energy without entropy = -383.61783889 energy(sigma->0) = -383.60124149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6494808E-01 (-0.3590804E-01) number of electron 183.9999995 magnetization augmentation part 6.1626604 magnetization Broyden mixing: rms(total) = 0.10632E+00 rms(broyden)= 0.10612E+00 rms(prec ) = 0.12333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 2.3102 1.0612 1.0612 0.7561 0.7561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20243.29120677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87691695 PAW double counting = 18964.16608808 -18819.88364827 entropy T*S EENTRO = 0.03363254 eigenvalues EBANDS = -2227.11476118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52799472 eV energy without entropy = -383.56162725 energy(sigma->0) = -383.53920556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2967024E-01 (-0.2273254E-01) number of electron 183.9999995 magnetization augmentation part 6.1577933 magnetization Broyden mixing: rms(total) = 0.98317E-01 rms(broyden)= 0.98130E-01 rms(prec ) = 0.11583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 2.2519 1.1123 1.1123 1.3243 0.9194 0.3910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20252.58051190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10084897 PAW double counting = 18995.65796279 -18851.35369525 entropy T*S EENTRO = 0.03989798 eigenvalues EBANDS = -2218.04781101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49832448 eV energy without entropy = -383.53822246 energy(sigma->0) = -383.51162381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1470227E-01 (-0.3116549E-01) number of electron 183.9999996 magnetization augmentation part 6.1606695 magnetization Broyden mixing: rms(total) = 0.83093E-01 rms(broyden)= 0.82870E-01 rms(prec ) = 0.96042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 2.1324 1.7831 1.0566 1.0566 0.7663 0.7663 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20268.15111837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34417644 PAW double counting = 18981.66824608 -18837.30493829 entropy T*S EENTRO = 0.03556655 eigenvalues EBANDS = -2202.76053855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48362221 eV energy without entropy = -383.51918876 energy(sigma->0) = -383.49547773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2102074E-01 (-0.1056194E-01) number of electron 183.9999995 magnetization augmentation part 6.1570399 magnetization Broyden mixing: rms(total) = 0.61514E-01 rms(broyden)= 0.61339E-01 rms(prec ) = 0.74042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 2.0885 2.0885 1.0727 1.0727 0.7656 0.7656 0.4610 0.4610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20277.31977285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51175265 PAW double counting = 18973.32314521 -18828.93963156 entropy T*S EENTRO = 0.04173470 eigenvalues EBANDS = -2193.76481357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46260148 eV energy without entropy = -383.50433618 energy(sigma->0) = -383.47651304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1090376E-01 (-0.3034533E-02) number of electron 183.9999995 magnetization augmentation part 6.1550285 magnetization Broyden mixing: rms(total) = 0.44689E-01 rms(broyden)= 0.44651E-01 rms(prec ) = 0.55690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 2.5109 2.5109 1.0817 1.0817 0.9426 0.9426 0.7113 0.5370 0.4161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20287.61375865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68023086 PAW double counting = 18964.41325468 -18820.00663280 entropy T*S EENTRO = 0.04049249 eigenvalues EBANDS = -2183.65026823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45169772 eV energy without entropy = -383.49219020 energy(sigma->0) = -383.46519521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3488238E-02 (-0.2655222E-02) number of electron 183.9999995 magnetization augmentation part 6.1525231 magnetization Broyden mixing: rms(total) = 0.41874E-01 rms(broyden)= 0.41676E-01 rms(prec ) = 0.49329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 2.6838 2.6838 1.1204 1.1204 1.0186 0.8636 0.8636 0.5402 0.5402 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20305.47605323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93962055 PAW double counting = 18941.50661033 -18797.06326829 entropy T*S EENTRO = 0.03870499 eigenvalues EBANDS = -2166.07880776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44820948 eV energy without entropy = -383.48691446 energy(sigma->0) = -383.46111114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1103286E-02 (-0.1681840E-02) number of electron 183.9999995 magnetization augmentation part 6.1524657 magnetization Broyden mixing: rms(total) = 0.23292E-01 rms(broyden)= 0.23194E-01 rms(prec ) = 0.29022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 3.2158 2.5493 0.9272 0.9272 1.0966 1.0966 1.0304 0.6781 0.6781 0.5083 0.3797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20312.15694861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02685478 PAW double counting = 18935.16296350 -18790.71183345 entropy T*S EENTRO = 0.03905969 eigenvalues EBANDS = -2159.49439261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44931277 eV energy without entropy = -383.48837245 energy(sigma->0) = -383.46233266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6260358E-02 (-0.4003009E-03) number of electron 183.9999995 magnetization augmentation part 6.1508713 magnetization Broyden mixing: rms(total) = 0.13674E-01 rms(broyden)= 0.13668E-01 rms(prec ) = 0.18396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 3.6751 2.4799 1.2503 1.2503 1.0962 0.9337 0.9337 0.8661 0.8661 0.5645 0.5645 0.3797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20319.87291853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10080953 PAW double counting = 18918.86925593 -18774.40996157 entropy T*S EENTRO = 0.03880623 eigenvalues EBANDS = -2151.86654864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45557312 eV energy without entropy = -383.49437935 energy(sigma->0) = -383.46850853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9822698E-02 (-0.2231111E-03) number of electron 183.9999995 magnetization augmentation part 6.1503924 magnetization Broyden mixing: rms(total) = 0.83142E-02 rms(broyden)= 0.82812E-02 rms(prec ) = 0.11699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 4.3626 2.4094 2.1532 1.1747 1.0861 1.0861 0.9925 0.9925 0.8162 0.8162 0.5666 0.5666 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20326.81717456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15064309 PAW double counting = 18909.46010133 -18764.99874782 entropy T*S EENTRO = 0.03881463 eigenvalues EBANDS = -2144.98401642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46539582 eV energy without entropy = -383.50421045 energy(sigma->0) = -383.47833403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1332640E-01 (-0.1974930E-03) number of electron 183.9999995 magnetization augmentation part 6.1503320 magnetization Broyden mixing: rms(total) = 0.54893E-02 rms(broyden)= 0.54785E-02 rms(prec ) = 0.70215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 5.6622 2.7306 2.3392 1.4447 1.1395 1.1395 1.0038 1.0038 0.8379 0.8379 0.8719 0.5735 0.5735 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20333.77402729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17796840 PAW double counting = 18903.64063710 -18759.17831048 entropy T*S EENTRO = 0.03900943 eigenvalues EBANDS = -2138.06898332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47872223 eV energy without entropy = -383.51773165 energy(sigma->0) = -383.49172537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8096658E-02 (-0.1021332E-03) number of electron 183.9999995 magnetization augmentation part 6.1507680 magnetization Broyden mixing: rms(total) = 0.62294E-02 rms(broyden)= 0.62246E-02 rms(prec ) = 0.70565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 5.9705 2.7658 2.4442 1.2832 1.2832 1.1416 1.0192 1.0192 0.8353 0.8353 0.7387 0.7387 0.3798 0.5659 0.5659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20336.86485116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18094598 PAW double counting = 18902.70787217 -18758.24391046 entropy T*S EENTRO = 0.03906600 eigenvalues EBANDS = -2134.99092536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48681888 eV energy without entropy = -383.52588488 energy(sigma->0) = -383.49984088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2882725E-02 (-0.1161248E-04) number of electron 183.9999995 magnetization augmentation part 6.1504011 magnetization Broyden mixing: rms(total) = 0.42946E-02 rms(broyden)= 0.42923E-02 rms(prec ) = 0.49289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 6.4338 2.9656 2.4210 1.4597 1.4597 1.3028 1.0289 1.0289 1.0152 1.0152 0.8216 0.8216 0.8681 0.5715 0.5715 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20337.36123332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18072976 PAW double counting = 18906.76525764 -18762.30189838 entropy T*S EENTRO = 0.03896137 eigenvalues EBANDS = -2134.49650262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48970161 eV energy without entropy = -383.52866298 energy(sigma->0) = -383.50268873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4568961E-02 (-0.3113632E-04) number of electron 183.9999995 magnetization augmentation part 6.1505728 magnetization Broyden mixing: rms(total) = 0.19206E-02 rms(broyden)= 0.19171E-02 rms(prec ) = 0.23860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5566 7.0610 3.2964 2.2537 2.2537 1.3919 1.1193 1.1193 0.9448 0.9448 0.8223 0.8223 1.0006 1.0006 0.9096 0.5712 0.5712 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20337.95504337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17256150 PAW double counting = 18912.27916643 -18767.81485705 entropy T*S EENTRO = 0.03889061 eigenvalues EBANDS = -2133.89997262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49427057 eV energy without entropy = -383.53316118 energy(sigma->0) = -383.50723411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3059077E-02 (-0.1799158E-04) number of electron 183.9999995 magnetization augmentation part 6.1503546 magnetization Broyden mixing: rms(total) = 0.22694E-02 rms(broyden)= 0.22650E-02 rms(prec ) = 0.24882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 7.3976 3.3831 2.3429 2.3429 1.3916 1.3916 1.1439 1.1439 1.0309 1.0309 0.8210 0.8210 0.9068 0.9068 0.8752 0.5711 0.5711 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.30763958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16898992 PAW double counting = 18916.04562253 -18771.58121215 entropy T*S EENTRO = 0.03883411 eigenvalues EBANDS = -2133.54690841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49732965 eV energy without entropy = -383.53616376 energy(sigma->0) = -383.51027435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8714450E-03 (-0.3742226E-05) number of electron 183.9999995 magnetization augmentation part 6.1501554 magnetization Broyden mixing: rms(total) = 0.22286E-02 rms(broyden)= 0.22246E-02 rms(prec ) = 0.24799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6030 7.6807 3.7402 2.1873 2.1873 2.0653 1.2323 1.2323 1.0376 1.0376 1.0872 1.0872 0.8170 0.8170 0.9132 0.9132 0.8995 0.5711 0.5711 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.39322422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16756747 PAW double counting = 18914.78621247 -18770.32166280 entropy T*S EENTRO = 0.03879284 eigenvalues EBANDS = -2133.46087079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49820109 eV energy without entropy = -383.53699393 energy(sigma->0) = -383.51113204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8666510E-03 (-0.5079392E-05) number of electron 183.9999995 magnetization augmentation part 6.1501060 magnetization Broyden mixing: rms(total) = 0.14227E-02 rms(broyden)= 0.14196E-02 rms(prec ) = 0.15819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6189 7.8996 4.3687 2.4413 2.4413 1.4377 1.4377 1.0684 1.0684 1.1363 1.1363 1.1267 0.9782 0.9782 0.8193 0.8193 0.8498 0.8498 0.5711 0.5711 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.45005739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16597318 PAW double counting = 18914.09155133 -18769.62723854 entropy T*S EENTRO = 0.03883009 eigenvalues EBANDS = -2133.40311035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49906774 eV energy without entropy = -383.53789783 energy(sigma->0) = -383.51201110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3942460E-03 (-0.1169063E-05) number of electron 183.9999995 magnetization augmentation part 6.1501729 magnetization Broyden mixing: rms(total) = 0.46892E-03 rms(broyden)= 0.46322E-03 rms(prec ) = 0.56323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6395 8.1067 4.5710 2.5003 2.5003 1.6963 1.6963 1.0782 1.0782 1.2471 1.0203 1.0203 1.0663 1.0663 0.8170 0.8170 0.8956 0.8956 0.8346 0.5711 0.5711 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.48007972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16459549 PAW double counting = 18914.42335984 -18769.95901548 entropy T*S EENTRO = 0.03884272 eigenvalues EBANDS = -2133.37214878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49946199 eV energy without entropy = -383.53830471 energy(sigma->0) = -383.51240956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2904609E-03 (-0.1230459E-05) number of electron 183.9999995 magnetization augmentation part 6.1502559 magnetization Broyden mixing: rms(total) = 0.81529E-03 rms(broyden)= 0.81288E-03 rms(prec ) = 0.90990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6806 8.3647 5.2393 2.7998 2.5188 1.9898 1.3433 1.3433 1.2898 1.2898 1.0860 1.0860 0.9809 0.9809 0.8203 0.8203 0.9338 0.9338 0.3798 0.5711 0.5711 0.8746 0.7557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.51434994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16434510 PAW double counting = 18913.65767067 -18769.19324366 entropy T*S EENTRO = 0.03886424 eigenvalues EBANDS = -2133.33802281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49975245 eV energy without entropy = -383.53861669 energy(sigma->0) = -383.51270720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1950367E-03 (-0.5958646E-06) number of electron 183.9999995 magnetization augmentation part 6.1502257 magnetization Broyden mixing: rms(total) = 0.39343E-03 rms(broyden)= 0.38915E-03 rms(prec ) = 0.44028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6779 8.5052 5.3800 2.9683 2.4900 1.8066 1.5316 1.5316 1.0927 1.0927 1.0685 1.0685 1.1898 1.1898 0.8194 0.8194 0.3798 0.5711 0.5711 0.8958 0.8958 1.0171 0.8530 0.8530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.53470456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16448465 PAW double counting = 18913.09264923 -18768.62832434 entropy T*S EENTRO = 0.03884031 eigenvalues EBANDS = -2133.31787672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49994749 eV energy without entropy = -383.53878779 energy(sigma->0) = -383.51289425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6580401E-04 (-0.3268524E-06) number of electron 183.9999995 magnetization augmentation part 6.1502071 magnetization Broyden mixing: rms(total) = 0.45441E-03 rms(broyden)= 0.45408E-03 rms(prec ) = 0.49873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 8.5537 5.7410 3.1410 2.4718 2.1785 2.1785 1.2733 1.2733 1.0473 1.0473 1.2222 1.2222 0.9848 0.9848 0.8207 0.8207 0.3798 0.9254 0.9254 0.5711 0.5711 0.8963 0.8181 0.8181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.55141556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16468302 PAW double counting = 18913.21619400 -18768.75188005 entropy T*S EENTRO = 0.03883844 eigenvalues EBANDS = -2133.30141707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50001329 eV energy without entropy = -383.53885173 energy(sigma->0) = -383.51295944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5476380E-04 (-0.1814572E-06) number of electron 183.9999995 magnetization augmentation part 6.1502111 magnetization Broyden mixing: rms(total) = 0.19868E-03 rms(broyden)= 0.19596E-03 rms(prec ) = 0.22151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7053 8.6761 5.9897 3.5246 2.3873 2.3873 1.5531 1.5531 1.3796 1.0693 1.0693 1.1819 1.1819 1.0425 1.0425 0.8204 0.8204 0.9270 0.9270 0.9484 0.9484 0.3798 0.5711 0.5711 0.8662 0.8147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.56479604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16471540 PAW double counting = 18913.29724978 -18768.83297580 entropy T*S EENTRO = 0.03884590 eigenvalues EBANDS = -2133.28809124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50006805 eV energy without entropy = -383.53891395 energy(sigma->0) = -383.51301669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2135889E-04 (-0.1046118E-06) number of electron 183.9999995 magnetization augmentation part 6.1502154 magnetization Broyden mixing: rms(total) = 0.12708E-03 rms(broyden)= 0.12703E-03 rms(prec ) = 0.14327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7327 8.7259 6.1725 3.7908 2.4669 2.4669 1.9259 1.9259 1.1686 1.1686 1.0574 1.0574 0.8206 0.8206 1.0113 1.0113 1.1260 1.1260 1.1667 0.3798 0.5711 0.5711 0.9613 0.9613 0.8855 0.8855 0.8253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.56698680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16463955 PAW double counting = 18913.18933023 -18768.72505759 entropy T*S EENTRO = 0.03884345 eigenvalues EBANDS = -2133.28584219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50008941 eV energy without entropy = -383.53893286 energy(sigma->0) = -383.51303723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1938002E-04 (-0.8049764E-07) number of electron 183.9999995 magnetization augmentation part 6.1502227 magnetization Broyden mixing: rms(total) = 0.44531E-04 rms(broyden)= 0.44225E-04 rms(prec ) = 0.53155E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7489 8.8168 6.6050 4.1990 2.7169 2.4253 1.8609 1.8609 1.3989 1.1465 1.1465 1.0669 1.0669 1.1646 1.1646 1.0264 1.0264 0.8205 0.8205 0.3798 0.5711 0.5711 0.9414 0.9414 0.9063 0.9063 0.8752 0.7941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.57001506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16460318 PAW double counting = 18913.30432673 -18768.84003250 entropy T*S EENTRO = 0.03884125 eigenvalues EBANDS = -2133.28281633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50010879 eV energy without entropy = -383.53895004 energy(sigma->0) = -383.51305588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6617194E-05 (-0.3322569E-07) number of electron 183.9999995 magnetization augmentation part 6.1502227 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13981.44327834 -Hartree energ DENC = -20338.57201378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16457200 PAW double counting = 18913.32268012 -18768.85838277 entropy T*S EENTRO = 0.03884150 eigenvalues EBANDS = -2133.28079641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50011541 eV energy without entropy = -383.53895691 energy(sigma->0) = -383.51306258 -------------------------------------------------------------------------------------------------------- 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 -57.5825 2 -57.4074 3 -57.9652 4 -57.6722 5 -57.5794 6 -58.0274 7 -93.0581 8 -93.5182 9 -93.0196 10 -92.7390 11 -92.7207 12 -93.2070 13 -93.5802 14 -93.1766 15 -92.7605 16 -92.9272 17 -79.3687 18 -79.6730 19 -80.4121 20 -80.2386 21 -79.5017 22 -79.8820 23 -80.4866 24 -80.3105 25 -71.9105 26 -72.1660 27 -72.2057 28 -71.9587 29 -72.4661 30 -72.2190 31 -41.7015 32 -41.6050 33 -43.4169 34 -41.2116 35 -41.1691 36 -41.2727 37 -41.7568 38 -41.7920 39 -41.7258 40 -44.7621 41 -44.6960 42 -39.7035 43 -39.7107 44 -39.6349 45 -39.7199 46 -39.6747 47 -39.7915 48 -42.8547 49 -42.9121 50 -42.8928 51 -42.8981 52 -41.7950 53 -41.6969 54 -43.5313 55 -41.3947 56 -41.3224 57 -41.4638 58 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-5.8503 2.00000 89 -5.5970 2.00463 90 -5.3450 2.06288 91 -5.3041 2.01309 92 -5.2693 1.91940 93 -0.8436 -0.00000 94 -0.7566 -0.00000 95 -0.4063 -0.00000 96 -0.3221 -0.00000 97 -0.1979 -0.00000 98 -0.1161 -0.00000 99 -0.0513 -0.00000 100 -0.0260 -0.00000 101 0.1561 -0.00000 102 0.2307 0.00000 103 0.2803 0.00000 104 0.3506 0.00000 105 0.3813 0.00000 106 0.4000 0.00000 107 0.5013 0.00000 108 0.5162 0.00000 109 0.5491 0.00000 110 0.6095 0.00000 111 0.6386 0.00000 112 0.6565 0.00000 113 0.6772 0.00000 114 0.7049 0.00000 115 0.7547 0.00000 116 0.7684 0.00000 117 0.8066 0.00000 118 0.8161 0.00000 119 0.8291 0.00000 120 0.8517 0.00000 121 0.9071 0.00000 122 0.9202 0.00000 123 0.9262 0.00000 124 1.0498 0.00000 125 1.0553 0.00000 126 1.0759 0.00000 127 1.0926 0.00000 128 1.1151 0.00000 129 1.1588 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009 -0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.253 -3.073 0.101 0.202 -0.036 0.015 0.031 -0.006 -3.073 1.330 -0.076 -0.159 0.036 -0.008 -0.017 0.004 0.101 -0.076 1.591 -0.000 -0.006 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 -0.000 -0.003 0.131 -0.002 -0.036 0.036 -0.006 -0.000 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5021.61403 3714.21099 5245.60561 608.12222 -441.58998 1361.29423 Hartree 7018.16972 5841.40968 7478.99338 509.40733 -373.69099 1317.19108 E(xc) -723.83264 -724.05064 -723.84685 0.28724 -0.30370 -0.12153 Local -14031.60502-11544.10375-14691.69437 -1109.49464 794.20161 -2680.91658 n-local -65.55226 -63.15175 -64.92966 -0.17647 0.21094 -1.32298 augment 10.97702 10.23583 10.08649 -0.36120 1.43504 -0.01523 Kinetic 2746.41658 2742.15956 2721.16825 -7.69205 19.96304 4.54733 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0498176 -10.5273292 -11.8544145 0.0924339 0.2259571 0.6563123 in kB -1.9670852 -1.8740720 -2.1103194 0.0164551 0.0402248 0.1168365 external PRESSURE = -1.9838255 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.938E+02 -.319E+02 -.106E+03 -.927E+02 0.306E+02 0.102E+03 -.122E+01 0.138E+01 0.327E+01 0.216E-04 -.124E-04 0.378E-04 0.539E+02 0.182E+03 0.257E+02 -.536E+02 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-.263E+02 -.590E+02 -.559E+02 0.277E+02 0.668E+02 0.578E+02 -.123E+01 -.719E+01 -.183E+01 -.130E-04 -.153E-04 0.808E-05 -.754E+02 0.572E+02 -.459E+02 0.814E+02 -.616E+02 0.476E+02 -.578E+01 0.423E+01 -.164E+01 -.249E-04 0.326E-04 0.369E-05 -.693E+02 0.115E+02 0.643E+02 0.741E+02 -.101E+02 -.687E+02 -.502E+01 -.149E+01 0.465E+01 0.130E-03 0.697E-04 -.111E-03 -.340E+02 0.836E+02 -.323E+02 0.359E+02 -.891E+02 0.366E+02 -.191E+01 0.548E+01 -.426E+01 0.445E-04 -.108E-03 0.115E-03 ----------------------------------------------------------------------------------------------- 0.382E+02 -.584E+02 -.331E+02 0.000E+00 0.568E-13 0.441E-12 -.382E+02 0.584E+02 0.331E+02 0.475E-03 0.219E-02 -.142E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.16174 10.57836 4.64397 -0.054227 0.008418 -0.015843 7.70935 7.96445 3.92693 -0.025599 0.012835 -0.004756 3.80218 9.14985 3.17132 -0.005438 0.002879 -0.010709 19.66107 12.75640 7.53997 -0.024156 -0.122600 -0.018779 16.76416 11.58520 7.59143 0.039384 -0.021616 0.007813 18.14960 15.49305 7.53923 0.006813 0.009828 -0.000686 7.77212 9.82716 4.02046 0.133790 0.031981 0.063499 4.75271 10.74260 3.43680 0.006314 0.004936 -0.019962 10.51944 10.82439 5.16911 0.071847 -0.078647 -0.025762 13.19037 9.51935 5.16104 0.001858 0.013019 0.032800 10.95750 8.47556 7.03586 -0.031852 0.087502 -0.127626 18.47219 11.46762 6.84048 -0.058860 0.180317 -0.094259 19.57577 14.48535 6.86517 -0.045565 -0.006862 -0.085237 19.38550 8.41990 6.77728 -0.045288 -0.161046 -0.267615 17.43426 6.39494 5.71267 -0.116729 -0.152417 -0.398695 17.28642 7.29516 8.63918 -0.163143 -0.200245 -0.453982 8.15017 10.46670 2.54294 -0.044245 0.020215 -0.015780 8.97796 10.24129 5.07985 -0.080850 -0.021642 -0.051995 5.47478 11.25848 2.01458 0.056071 -0.049298 0.105708 3.69536 11.96203 3.85914 0.051094 0.012976 -0.024054 18.36323 11.63806 5.19503 0.046082 0.015815 0.067251 19.07512 9.97748 7.19056 0.007235 -0.024036 0.078097 19.44562 14.26249 5.20736 -0.023067 -0.047463 0.080098 20.99915 15.32069 7.08541 0.071602 0.200853 0.179330 11.56606 9.56517 5.79376 -0.042653 0.036802 -0.014825 10.07266 9.22549 8.31016 -0.135234 -0.025738 -0.042093 13.85509 11.11276 5.24260 -0.063644 -0.010368 0.160658 18.02359 7.36589 7.02947 0.144927 0.305223 0.577406 18.34443 7.68641 9.93007 -0.152767 -0.348452 -0.090533 18.45789 5.12699 5.13298 0.195625 0.161577 -0.240978 5.81143 10.01379 5.52522 0.008103 0.000933 0.009128 6.39653 11.59833 4.99787 0.008843 -0.007860 -0.003264 7.39160 10.88981 2.08787 0.021520 -0.022469 0.004388 7.54819 7.50151 4.91108 -0.002967 0.000421 0.022640 8.65914 7.58132 3.52641 0.025784 -0.015318 -0.008064 6.90688 7.63167 3.25186 -0.014705 -0.023692 -0.011388 3.01084 9.28009 2.41603 0.013501 -0.005806 0.015203 3.32901 8.79707 4.10153 0.004704 0.004383 -0.006586 4.47156 8.35038 2.81839 -0.008221 0.005630 0.003726 4.91661 11.72605 1.37624 -0.056280 0.046432 -0.064827 2.84296 11.70866 4.24146 -0.051837 -0.014510 0.022330 11.01936 11.23148 3.82319 -0.020092 -0.006919 0.041574 10.48029 11.99766 6.08926 -0.007653 0.002193 0.005999 13.91064 8.46706 5.94793 -0.003093 0.016934 -0.014527 13.24385 9.16304 3.71162 -0.002916 0.000980 -0.009763 10.01965 7.49329 6.42144 -0.007926 -0.020975 0.010013 12.14197 7.79591 7.61839 0.060503 -0.037943 0.043746 9.12090 9.54439 8.13375 0.057125 -0.025877 0.011550 10.53756 9.84552 8.96634 0.050273 0.054360 0.059044 14.55341 11.40526 4.56559 0.069850 0.024523 -0.050014 14.00308 11.56998 6.14257 0.000482 -0.049984 -0.118315 19.54532 12.78083 8.63652 0.012332 0.021808 0.026432 20.68390 12.38650 7.34332 -0.012680 0.010456 0.002163 18.75128 12.47309 4.85607 -0.024474 -0.027900 0.025127 16.76437 11.40593 8.67701 0.013249 0.003601 -0.003008 16.11624 10.82939 7.12250 -0.026489 -0.006102 0.011342 16.31956 12.57513 7.40597 -0.002339 0.001370 0.006263 18.12695 16.50038 7.09623 0.000531 0.009826 -0.006403 18.21461 15.60705 8.63243 0.006681 -0.000135 0.013162 17.18612 15.01219 7.31672 -0.020203 -0.015768 -0.007316 19.69650 15.00409 4.63629 0.015475 0.048929 -0.036227 21.01554 16.01391 7.76909 -0.001911 -0.158273 -0.160123 19.72960 8.31633 5.31826 -0.001269 0.023777 0.120999 20.56113 8.01032 7.59542 0.005423 -0.006369 0.036294 16.17460 5.76574 6.20617 0.003439 0.011319 0.008225 17.19002 7.25955 4.51349 0.021923 -0.065489 0.113905 16.15480 8.26123 8.73600 0.004394 0.032461 0.015813 16.78362 5.89589 8.81144 0.057271 0.076759 0.030936 18.51782 8.64676 10.16471 0.098447 0.555225 0.164536 19.14574 7.10895 10.14500 0.214103 -0.148151 0.069518 19.20358 5.34884 4.46504 -0.244163 -0.071476 0.220566 18.73810 4.36244 5.74058 0.015939 -0.056052 0.036714 ----------------------------------------------------------------------------------- total drift: -0.036985 -0.019983 0.018180 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5001154101 eV energy without entropy= -383.5389569061 energy(sigma->0) = -383.51306258 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.506 0.017 2.196 3 0.671 1.503 0.017 2.192 4 0.672 1.492 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.505 0.017 2.194 7 0.667 0.959 0.332 1.957 8 0.672 0.957 0.317 1.946 9 0.677 0.959 0.265 1.901 10 0.678 0.983 0.238 1.899 11 0.680 0.982 0.235 1.897 12 0.666 0.959 0.334 1.959 13 0.672 0.960 0.319 1.951 14 0.673 0.964 0.274 1.911 15 0.678 0.983 0.240 1.901 16 0.679 0.978 0.234 1.892 17 1.244 2.949 0.010 4.203 18 1.236 2.969 0.005 4.210 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.980 0.005 4.219 23 1.242 2.953 0.010 4.204 24 1.245 2.942 0.010 4.197 25 0.974 2.192 0.006 3.172 26 0.964 2.236 0.014 3.213 27 0.964 2.235 0.014 3.212 28 0.974 2.195 0.006 3.176 29 0.963 2.252 0.014 3.228 30 0.964 2.229 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.161 0.004 0.000 0.165 51 0.160 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 0.148 0.006 0.000 0.154 55 0.162 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.155 0.006 0.000 0.161 62 0.154 0.006 0.000 0.160 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.164 0.004 0.000 0.169 70 0.163 0.004 0.000 0.167 71 0.159 0.004 0.000 0.163 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 695.377 User time (sec): 623.122 System time (sec): 72.255 Elapsed time (sec): 697.207 Maximum memory used (kb): 1308128. Average memory used (kb): N/A Minor page faults: 378870 Major page faults: 0 Voluntary context switches: 13104