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 07:36:38 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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.224- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.578 0.364 0.580- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.269 0.524 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.334- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.67 20 0.121 0.598 0.253- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.638 0.498 0.484- 14 1.65 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.766 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.556 0.347- 51 1.01 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.244 0.546 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.109 0.441 0.269- 3 1.10 39 0.146 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.562 0.250- 9 1.48 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.49 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.02 49 0.349 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.01 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.546 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.780 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.313- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.541 0.413 0.587- 16 1.50 68 0.562 0.295 0.592- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.388- 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) 0.202581150 0.529349520 0.305322230 0.254385120 0.398769210 0.257013050 0.124172590 0.458026460 0.206944660 0.657681990 0.637068130 0.506991850 0.560982640 0.578816950 0.508732050 0.607694420 0.774014590 0.506692110 0.256354110 0.491912720 0.263637110 0.155892020 0.537529570 0.224470990 0.348027330 0.541449270 0.339781350 0.437254540 0.476777410 0.340928490 0.362413520 0.424247200 0.464276600 0.618233430 0.572958350 0.459575380 0.655351060 0.723562980 0.461819400 0.648682490 0.420391230 0.456048070 0.583529070 0.319122500 0.385272320 0.578475120 0.364353770 0.579997560 0.268759560 0.524369490 0.165351440 0.296744350 0.511831840 0.333928140 0.180241040 0.563072780 0.129962240 0.120744450 0.598478490 0.252627680 0.616125990 0.580990990 0.349784970 0.638456620 0.498437620 0.484129370 0.652216440 0.712229610 0.351270830 0.702608710 0.765676950 0.477440790 0.382881260 0.478790640 0.381878510 0.332950770 0.461704450 0.549616280 0.459363450 0.556344470 0.347396550 0.603187430 0.368310060 0.473791350 0.613508150 0.383307550 0.667368610 0.618391830 0.256370830 0.347583950 0.190874690 0.500746560 0.363702470 0.210565470 0.580224260 0.329160000 0.243551040 0.545542850 0.134716900 0.249197260 0.375517010 0.322609890 0.286063550 0.379516970 0.230409840 0.227581110 0.381911240 0.212328150 0.097694520 0.464528550 0.156843350 0.108554180 0.440563150 0.269201320 0.146432730 0.418013000 0.183396510 0.161680560 0.586743610 0.087358240 0.092146680 0.585958940 0.278000650 0.364443690 0.561634020 0.250396080 0.346688210 0.600028190 0.400761290 0.460973590 0.424041760 0.392917330 0.439153090 0.459505770 0.244237040 0.330995370 0.375228800 0.423708700 0.401879070 0.389868720 0.503323980 0.301381680 0.478182360 0.538393630 0.348765020 0.492601260 0.593399670 0.482119430 0.571492720 0.301100820 0.465348680 0.578873340 0.406767540 0.653783790 0.638479250 0.580099490 0.691820210 0.618703190 0.494251880 0.628227220 0.623331000 0.327537830 0.560736950 0.569262880 0.580983880 0.538923120 0.541817000 0.477064930 0.546368500 0.628589970 0.497478620 0.606882340 0.824497680 0.477374160 0.609857030 0.779501620 0.579729640 0.575532850 0.749951490 0.491944160 0.659422750 0.750048320 0.313379240 0.703168170 0.800100640 0.522769210 0.660081420 0.415269860 0.359154570 0.687867220 0.399691730 0.510902570 0.541720460 0.287356670 0.417926280 0.575391820 0.361818580 0.305487550 0.540952200 0.413300180 0.586576610 0.561611250 0.294596060 0.591577790 0.620087700 0.432142190 0.681494430 0.640699370 0.354565440 0.680467370 0.642808420 0.267237060 0.302951730 0.627754780 0.218053580 0.388288860 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) 0.20258115 0.52934952 0.30532223 0.25438512 0.39876921 0.25701305 0.12417259 0.45802646 0.20694466 0.65768199 0.63706813 0.50699185 0.56098264 0.57881695 0.50873205 0.60769442 0.77401459 0.50669211 0.25635411 0.49191272 0.26363711 0.15589202 0.53752957 0.22447099 0.34802733 0.54144927 0.33978135 0.43725454 0.47677741 0.34092849 0.36241352 0.42424720 0.46427660 0.61823343 0.57295835 0.45957538 0.65535106 0.72356298 0.46181940 0.64868249 0.42039123 0.45604807 0.58352907 0.31912250 0.38527232 0.57847512 0.36435377 0.57999756 0.26875956 0.52436949 0.16535144 0.29674435 0.51183184 0.33392814 0.18024104 0.56307278 0.12996224 0.12074445 0.59847849 0.25262768 0.61612599 0.58099099 0.34978497 0.63845662 0.49843762 0.48412937 0.65221644 0.71222961 0.35127083 0.70260871 0.76567695 0.47744079 0.38288126 0.47879064 0.38187851 0.33295077 0.46170445 0.54961628 0.45936345 0.55634447 0.34739655 0.60318743 0.36831006 0.47379135 0.61350815 0.38330755 0.66736861 0.61839183 0.25637083 0.34758395 0.19087469 0.50074656 0.36370247 0.21056547 0.58022426 0.32916000 0.24355104 0.54554285 0.13471690 0.24919726 0.37551701 0.32260989 0.28606355 0.37951697 0.23040984 0.22758111 0.38191124 0.21232815 0.09769452 0.46452855 0.15684335 0.10855418 0.44056315 0.26920132 0.14643273 0.41801300 0.18339651 0.16168056 0.58674361 0.08735824 0.09214668 0.58595894 0.27800065 0.36444369 0.56163402 0.25039608 0.34668821 0.60002819 0.40076129 0.46097359 0.42404176 0.39291733 0.43915309 0.45950577 0.24423704 0.33099537 0.37522880 0.42370870 0.40187907 0.38986872 0.50332398 0.30138168 0.47818236 0.53839363 0.34876502 0.49260126 0.59339967 0.48211943 0.57149272 0.30110082 0.46534868 0.57887334 0.40676754 0.65378379 0.63847925 0.58009949 0.69182021 0.61870319 0.49425188 0.62822722 0.62333100 0.32753783 0.56073695 0.56926288 0.58098388 0.53892312 0.54181700 0.47706493 0.54636850 0.62858997 0.49747862 0.60688234 0.82449768 0.47737416 0.60985703 0.77950162 0.57972964 0.57553285 0.74995149 0.49194416 0.65942275 0.75004832 0.31337924 0.70316817 0.80010064 0.52276921 0.66008142 0.41526986 0.35915457 0.68786722 0.39969173 0.51090257 0.54172046 0.28735667 0.41792628 0.57539182 0.36181858 0.30548755 0.54095220 0.41330018 0.58657661 0.56161125 0.29459606 0.59157779 0.62008770 0.43214219 0.68149443 0.64069937 0.35456544 0.68046737 0.64280842 0.26723706 0.30295173 0.62775478 0.21805358 0.38828886 position of ions in cartesian coordinates (Angst): 6.07743450 10.58699040 4.57983345 7.63155360 7.97538420 3.85519575 3.72517770 9.16052920 3.10416990 19.73045970 12.74136260 7.60487775 16.82947920 11.57633900 7.63098075 18.23083260 15.48029180 7.60038165 7.69062330 9.83825440 3.95455665 4.67676060 10.75059140 3.36706485 10.44081990 10.82898540 5.09672025 13.11763620 9.53554820 5.11392735 10.87240560 8.48494400 6.96414900 18.54700290 11.45916700 6.89363070 19.66053180 14.47125960 6.92729100 19.46047470 8.40782460 6.84072105 17.50587210 6.38245000 5.77908480 17.35425360 7.28707540 8.69996340 8.06278680 10.48738980 2.48027160 8.90233050 10.23663680 5.00892210 5.40723120 11.26145560 1.94943360 3.62233350 11.96956980 3.78941520 18.48377970 11.61981980 5.24677455 19.15369860 9.96875240 7.26194055 19.56649320 14.24459220 5.26906245 21.07826130 15.31353900 7.16161185 11.48643780 9.57581280 5.72817765 9.98852310 9.23408900 8.24424420 13.78090350 11.12688940 5.21094825 18.09562290 7.36620120 7.10687025 18.40524450 7.66615100 10.01052915 18.55175490 5.12741660 5.21375925 5.72624070 10.01493120 5.45553705 6.31696410 11.60448520 4.93740000 7.30653120 10.91085700 2.02075350 7.47591780 7.51034020 4.83914835 8.58190650 7.59033940 3.45614760 6.82743330 7.63822480 3.18492225 2.93083560 9.29057100 2.35265025 3.25662540 8.81126300 4.03801980 4.39298190 8.36026000 2.75094765 4.85041680 11.73487220 1.31037360 2.76440040 11.71917880 4.17000975 10.93331070 11.23268040 3.75594120 10.40064630 12.00056380 6.01141935 13.82920770 8.48083520 5.89375995 13.17459270 9.19011540 3.66355560 9.92986110 7.50457600 6.35563050 12.05637210 7.79737440 7.54985970 9.04145040 9.56364720 8.07590445 10.46295060 9.85202520 8.90099505 14.46358290 11.42985440 4.51651230 13.96046040 11.57746680 6.10151310 19.61351370 12.76958500 8.70149235 20.75460630 12.37406380 7.41377820 18.84681660 12.46662000 4.91306745 16.82210850 11.38525760 8.71475820 16.16769360 10.83634000 7.15597395 16.39105500 12.57179940 7.46217930 18.20647020 16.48995360 7.16061240 18.29571090 15.59003240 8.69594460 17.26598550 14.99902980 7.37916240 19.78268250 15.00096640 4.70068860 21.09504510 16.00201280 7.84153815 19.80244260 8.30539720 5.38731855 20.63601660 7.99383460 7.66353855 16.25161380 5.74713340 6.26889420 17.26175460 7.23637160 4.58231325 16.22856600 8.26600360 8.79864915 16.84833750 5.89192120 8.87366685 18.60263100 8.64284380 10.22241645 19.22098110 7.09130880 10.20701055 19.28425260 5.34474120 4.54427595 18.83264340 4.36107160 5.82433290 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2378 Maximum index for augmentation-charges 1421 (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) : 0.1447223E+04 (-0.4419156E+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 = 13792.42063208 -Hartree energ DENC = -19311.28611268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70681948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02201133 eigenvalues EBANDS = -1103.49043413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.22286826 eV energy without entropy = 1447.20085693 energy(sigma->0) = 1447.21553115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219379E+04 (-0.1142293E+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 = 13792.42063208 -Hartree energ DENC = -19311.28611268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70681948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01776160 eigenvalues EBANDS = -2322.86523662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.84381604 eV energy without entropy = 227.82605444 energy(sigma->0) = 227.83789550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906926E+03 (-0.5872933E+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 = 13792.42063208 -Hartree energ DENC = -19311.28611268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70681948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02859341 eigenvalues EBANDS = -2913.56870932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.84882485 eV energy without entropy = -362.87741827 energy(sigma->0) = -362.85835599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7066017E+02 (-0.7039024E+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 = 13792.42063208 -Hartree energ DENC = -19311.28611268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70681948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03903657 eigenvalues EBANDS = -2984.23932416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50899653 eV energy without entropy = -433.54803310 energy(sigma->0) = -433.52200872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1585565E+01 (-0.1583207E+01) number of electron 184.0000063 magnetization augmentation part 8.2859392 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -19311.28611268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70681948 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937324 eigenvalues EBANDS = -2985.82522632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09456202 eV energy without entropy = -435.13393526 energy(sigma->0) = -435.10768643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599821E+02 (-0.1480982E+02) number of electron 184.0000049 magnetization augmentation part 6.3925662 magnetization Broyden mixing: rms(total) = 0.20789E+01 rms(broyden)= 0.20781E+01 rms(prec ) = 0.21172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -19740.23322691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.02649317 PAW double counting = 10121.25710589 -9975.76523937 entropy T*S EENTRO = 0.04524108 eigenvalues EBANDS = -2531.08906601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09635448 eV energy without entropy = -389.14159556 energy(sigma->0) = -389.11143484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3481454E+01 (-0.1321496E+01) number of electron 184.0000046 magnetization augmentation part 6.0993340 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -19882.96860279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25465709 PAW double counting = 15014.32461295 -14869.55574689 entropy T*S EENTRO = 0.03318075 eigenvalues EBANDS = -2392.36533930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61490051 eV energy without entropy = -385.64808126 energy(sigma->0) = -385.62596076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1469661E+01 (-0.2120449E+00) number of electron 184.0000047 magnetization augmentation part 6.1956387 magnetization Broyden mixing: rms(total) = 0.42704E+00 rms(broyden)= 0.42698E+00 rms(prec ) = 0.44613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 2.2826 1.0764 1.0764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -19956.08282583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24724472 PAW double counting = 17232.71451697 -17088.15465526 entropy T*S EENTRO = 0.03710737 eigenvalues EBANDS = -2321.56896508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14523943 eV energy without entropy = -384.18234680 energy(sigma->0) = -384.15760855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5684143E+00 (-0.9169464E-01) number of electron 184.0000047 magnetization augmentation part 6.1675480 magnetization Broyden mixing: rms(total) = 0.11388E+00 rms(broyden)= 0.11376E+00 rms(prec ) = 0.13390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.2903 1.1437 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20039.48276215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46685393 PAW double counting = 18917.89804060 -18773.64549094 entropy T*S EENTRO = 0.03273212 eigenvalues EBANDS = -2241.50853638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57682515 eV energy without entropy = -383.60955726 energy(sigma->0) = -383.58773585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4547148E-01 (-0.3981777E-01) number of electron 184.0000047 magnetization augmentation part 6.1583679 magnetization Broyden mixing: rms(total) = 0.10026E+00 rms(broyden)= 0.10009E+00 rms(prec ) = 0.11651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.3095 1.1357 0.9738 0.7970 0.7970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20058.10601770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93401638 PAW double counting = 18969.51881608 -18825.23060337 entropy T*S EENTRO = 0.03690641 eigenvalues EBANDS = -2223.34680914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53135367 eV energy without entropy = -383.56826008 energy(sigma->0) = -383.54365580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3345963E-01 (-0.1131166E-01) number of electron 184.0000047 magnetization augmentation part 6.1564701 magnetization Broyden mixing: rms(total) = 0.63604E-01 rms(broyden)= 0.63473E-01 rms(prec ) = 0.80023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2079 2.1997 1.6054 1.0584 1.0584 0.6626 0.6626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20065.77771782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10183798 PAW double counting = 18990.92984994 -18846.61913862 entropy T*S EENTRO = 0.04367632 eigenvalues EBANDS = -2215.83873952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49789404 eV energy without entropy = -383.54157036 energy(sigma->0) = -383.51245281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2314587E-01 (-0.2159511E-02) number of electron 184.0000047 magnetization augmentation part 6.1544598 magnetization Broyden mixing: rms(total) = 0.48774E-01 rms(broyden)= 0.48688E-01 rms(prec ) = 0.63872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 2.2688 2.2688 1.0986 1.0986 0.7746 0.7746 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20082.43182049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37957721 PAW double counting = 18974.81911460 -18830.44801543 entropy T*S EENTRO = 0.04604617 eigenvalues EBANDS = -2199.50198791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47474817 eV energy without entropy = -383.52079434 energy(sigma->0) = -383.49009689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1203065E-01 (-0.1111895E-01) number of electron 184.0000047 magnetization augmentation part 6.1505957 magnetization Broyden mixing: rms(total) = 0.75186E-01 rms(broyden)= 0.74967E-01 rms(prec ) = 0.86798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2224 2.4644 2.4644 1.1309 1.1309 0.9603 0.6366 0.6366 0.3554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20102.22700106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72144461 PAW double counting = 18966.70787983 -18822.28893357 entropy T*S EENTRO = 0.05193932 eigenvalues EBANDS = -2180.09038433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46271752 eV energy without entropy = -383.51465684 energy(sigma->0) = -383.48003063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2124392E-02 (-0.1181970E-01) number of electron 184.0000047 magnetization augmentation part 6.1534115 magnetization Broyden mixing: rms(total) = 0.80657E-01 rms(broyden)= 0.80369E-01 rms(prec ) = 0.90119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 2.5212 2.5212 1.1134 1.1134 0.9061 0.7736 0.7736 0.4067 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20109.80966235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82219762 PAW double counting = 18954.83428852 -18810.39575198 entropy T*S EENTRO = 0.05332363 eigenvalues EBANDS = -2172.62732626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46059313 eV energy without entropy = -383.51391676 energy(sigma->0) = -383.47836768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3926601E-02 (-0.1059025E-02) number of electron 184.0000047 magnetization augmentation part 6.1512782 magnetization Broyden mixing: rms(total) = 0.41824E-01 rms(broyden)= 0.41663E-01 rms(prec ) = 0.50443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 2.7837 2.7837 1.1064 1.1064 1.0184 0.7861 0.7861 0.6553 0.3151 0.3151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20114.42865806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87995302 PAW double counting = 18943.42186420 -18798.97953559 entropy T*S EENTRO = 0.05291978 eigenvalues EBANDS = -2168.06554755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45666653 eV energy without entropy = -383.50958631 energy(sigma->0) = -383.47430646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2419114E-02 (-0.8306924E-03) number of electron 184.0000047 magnetization augmentation part 6.1487390 magnetization Broyden mixing: rms(total) = 0.27420E-01 rms(broyden)= 0.27345E-01 rms(prec ) = 0.32855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 3.0735 2.5835 1.1581 1.1581 0.9430 0.9430 0.7114 0.7114 0.5845 0.3315 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20125.25576536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01771524 PAW double counting = 18921.70658752 -18777.24972207 entropy T*S EENTRO = 0.05044702 eigenvalues EBANDS = -2157.39068568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45908565 eV energy without entropy = -383.50953267 energy(sigma->0) = -383.47590132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4116889E-02 (-0.3258295E-03) number of electron 184.0000047 magnetization augmentation part 6.1477391 magnetization Broyden mixing: rms(total) = 0.14516E-01 rms(broyden)= 0.14457E-01 rms(prec ) = 0.19583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1650 3.4050 2.5216 1.3134 1.3134 1.0112 1.0112 0.8224 0.8224 0.5412 0.5412 0.3385 0.3385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20129.03410457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05650283 PAW double counting = 18920.37085113 -18775.91278024 entropy T*S EENTRO = 0.05009968 eigenvalues EBANDS = -2153.65610904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46320253 eV energy without entropy = -383.51330221 energy(sigma->0) = -383.47990243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1022896E-01 (-0.4944845E-03) number of electron 184.0000047 magnetization augmentation part 6.1473147 magnetization Broyden mixing: rms(total) = 0.24162E-01 rms(broyden)= 0.24109E-01 rms(prec ) = 0.28082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2389 4.0753 2.5281 1.5740 1.5740 1.0484 1.0484 0.7728 0.7728 0.7620 0.7620 0.5303 0.3290 0.3290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20135.67225136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10226768 PAW double counting = 18911.49933069 -18767.03690206 entropy T*S EENTRO = 0.04961801 eigenvalues EBANDS = -2147.07783213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47343150 eV energy without entropy = -383.52304950 energy(sigma->0) = -383.48997083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8546636E-02 (-0.3623486E-03) number of electron 184.0000047 magnetization augmentation part 6.1481020 magnetization Broyden mixing: rms(total) = 0.10909E-01 rms(broyden)= 0.10874E-01 rms(prec ) = 0.12829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2117 4.2157 2.4734 1.7478 1.4072 1.0207 1.0207 0.8868 0.8868 0.7649 0.7649 0.5576 0.5576 0.3296 0.3296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20141.41477549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12877901 PAW double counting = 18902.79397581 -18758.32680481 entropy T*S EENTRO = 0.05012587 eigenvalues EBANDS = -2141.37561621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48197813 eV energy without entropy = -383.53210401 energy(sigma->0) = -383.49868676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4007967E-02 (-0.7947687E-04) number of electron 184.0000047 magnetization augmentation part 6.1481973 magnetization Broyden mixing: rms(total) = 0.78754E-02 rms(broyden)= 0.78554E-02 rms(prec ) = 0.98101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 4.7939 2.4275 2.1613 1.2200 1.2200 0.8362 0.8362 0.9525 0.9525 0.8529 0.8529 0.6356 0.4983 0.3286 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20142.98799696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13872224 PAW double counting = 18904.96480881 -18760.49874633 entropy T*S EENTRO = 0.04963950 eigenvalues EBANDS = -2139.81475103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48598610 eV energy without entropy = -383.53562560 energy(sigma->0) = -383.50253260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7407276E-02 (-0.6592980E-04) number of electron 184.0000047 magnetization augmentation part 6.1475181 magnetization Broyden mixing: rms(total) = 0.38660E-02 rms(broyden)= 0.38421E-02 rms(prec ) = 0.51385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 5.7226 2.6831 2.4229 1.4428 1.4428 1.1745 1.0118 0.8783 0.8783 0.8109 0.8109 0.6293 0.6293 0.5065 0.3285 0.3285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20145.83267381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14783502 PAW double counting = 18907.11127725 -18762.64563409 entropy T*S EENTRO = 0.04984319 eigenvalues EBANDS = -2136.98637860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49339338 eV energy without entropy = -383.54323657 energy(sigma->0) = -383.51000777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6516059E-02 (-0.4007193E-04) number of electron 184.0000047 magnetization augmentation part 6.1475182 magnetization Broyden mixing: rms(total) = 0.50789E-02 rms(broyden)= 0.50683E-02 rms(prec ) = 0.58155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 6.3285 2.9172 2.4178 1.4097 1.4097 1.0157 1.0157 1.1589 1.0618 0.8365 0.8365 0.7451 0.7451 0.5700 0.5206 0.3286 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20147.83029154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14594517 PAW double counting = 18908.18597260 -18763.71989576 entropy T*S EENTRO = 0.04996891 eigenvalues EBANDS = -2134.99394650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49990943 eV energy without entropy = -383.54987835 energy(sigma->0) = -383.51656574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3606710E-02 (-0.1731469E-04) number of electron 184.0000047 magnetization augmentation part 6.1476240 magnetization Broyden mixing: rms(total) = 0.33990E-02 rms(broyden)= 0.33983E-02 rms(prec ) = 0.39181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 6.8493 3.2848 2.4330 1.5520 1.5520 1.2467 1.2467 1.1380 0.9292 0.9292 0.7979 0.7979 0.7650 0.7650 0.6145 0.5137 0.3286 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20148.53966454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14176429 PAW double counting = 18909.15467321 -18764.68818865 entropy T*S EENTRO = 0.04998314 eigenvalues EBANDS = -2134.28442127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50351614 eV energy without entropy = -383.55349929 energy(sigma->0) = -383.52017719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3036744E-02 (-0.1514850E-04) number of electron 184.0000047 magnetization augmentation part 6.1475669 magnetization Broyden mixing: rms(total) = 0.15000E-02 rms(broyden)= 0.14936E-02 rms(prec ) = 0.18027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 7.3939 3.4793 2.3105 2.0149 1.5246 1.5246 1.1354 1.1354 1.0373 1.0373 0.8040 0.8040 0.7908 0.7595 0.7595 0.6034 0.5140 0.3286 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20148.97142890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13762413 PAW double counting = 18910.62368810 -18766.15726648 entropy T*S EENTRO = 0.04995134 eigenvalues EBANDS = -2133.85145874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50655289 eV energy without entropy = -383.55650423 energy(sigma->0) = -383.52320333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1268721E-02 (-0.4566743E-05) number of electron 184.0000047 magnetization augmentation part 6.1475255 magnetization Broyden mixing: rms(total) = 0.90453E-03 rms(broyden)= 0.90064E-03 rms(prec ) = 0.11198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 7.6636 3.7851 2.3567 2.3567 1.5112 1.5112 1.2728 1.2728 1.0422 1.0422 0.8055 0.8055 0.7890 0.7890 0.7797 0.7797 0.6086 0.5130 0.3286 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20149.11465894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13518651 PAW double counting = 18911.05129323 -18766.58453835 entropy T*S EENTRO = 0.04997183 eigenvalues EBANDS = -2133.70741357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50782161 eV energy without entropy = -383.55779344 energy(sigma->0) = -383.52447889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9328239E-03 (-0.3965495E-05) number of electron 184.0000047 magnetization augmentation part 6.1474506 magnetization Broyden mixing: rms(total) = 0.10050E-02 rms(broyden)= 0.10025E-02 rms(prec ) = 0.11508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5224 7.8627 4.0908 2.4346 2.4346 1.4421 1.4421 1.2408 1.2408 0.8078 0.8078 1.1136 1.0359 0.9587 0.9587 0.7788 0.7788 0.7593 0.6115 0.5132 0.3286 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20149.18034817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13335622 PAW double counting = 18911.63524234 -18767.16843750 entropy T*S EENTRO = 0.04991506 eigenvalues EBANDS = -2133.64082006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50875443 eV energy without entropy = -383.55866950 energy(sigma->0) = -383.52539279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3597262E-03 (-0.7132055E-06) number of electron 184.0000047 magnetization augmentation part 6.1474188 magnetization Broyden mixing: rms(total) = 0.12037E-02 rms(broyden)= 0.12032E-02 rms(prec ) = 0.13557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5900 8.1555 4.4791 2.6072 2.6072 1.7483 1.4655 1.4655 1.4446 1.1910 1.1910 1.0246 1.0246 0.8061 0.8061 0.8035 0.8035 0.7883 0.7883 0.6096 0.5131 0.3286 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20149.21211279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13296277 PAW double counting = 18911.82974355 -18767.36293760 entropy T*S EENTRO = 0.04991921 eigenvalues EBANDS = -2133.60902698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50911416 eV energy without entropy = -383.55903337 energy(sigma->0) = -383.52575390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4559944E-03 (-0.2894716E-05) number of electron 184.0000047 magnetization augmentation part 6.1474729 magnetization Broyden mixing: rms(total) = 0.72996E-03 rms(broyden)= 0.72901E-03 rms(prec ) = 0.79700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6089 8.2776 5.2459 2.7126 2.7126 2.0214 1.4790 1.4790 1.1733 1.1733 1.3143 0.8062 0.8062 0.9899 0.9899 0.8816 0.8816 0.7721 0.7721 0.7344 0.6117 0.5131 0.3286 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20149.23187676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13182794 PAW double counting = 18911.29053394 -18766.82361843 entropy T*S EENTRO = 0.04992913 eigenvalues EBANDS = -2133.58870364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50957015 eV energy without entropy = -383.55949928 energy(sigma->0) = -383.52621320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8662397E-04 (-0.3783958E-06) number of electron 184.0000047 magnetization augmentation part 6.1474559 magnetization Broyden mixing: rms(total) = 0.30398E-03 rms(broyden)= 0.30269E-03 rms(prec ) = 0.34301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5867 8.3095 5.2550 2.7446 2.7446 1.8935 1.4802 1.4802 1.4303 1.2162 1.2162 1.0183 1.0183 0.9229 0.9229 0.8065 0.8065 0.7643 0.7643 0.7532 0.7532 0.6092 0.5131 0.3286 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20149.24270689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13194772 PAW double counting = 18911.55226916 -18767.08550723 entropy T*S EENTRO = 0.04992561 eigenvalues EBANDS = -2133.57792282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50965678 eV energy without entropy = -383.55958239 energy(sigma->0) = -383.52629865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4232350E-04 (-0.5493997E-06) number of electron 184.0000047 magnetization augmentation part 6.1474054 magnetization Broyden mixing: rms(total) = 0.32347E-03 rms(broyden)= 0.32310E-03 rms(prec ) = 0.35279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5969 8.3878 5.6038 2.6975 2.6975 1.7452 1.7452 1.6121 1.6121 1.0848 1.0848 1.1359 1.0543 1.0543 0.8074 0.8074 0.8876 0.8876 0.7938 0.7938 0.8249 0.8249 0.3286 0.3286 0.6104 0.5131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20149.25245603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13200826 PAW double counting = 18911.43967253 -18766.97296323 entropy T*S EENTRO = 0.04992590 eigenvalues EBANDS = -2133.56822420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50969910 eV energy without entropy = -383.55962500 energy(sigma->0) = -383.52634107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5335560E-04 (-0.1492846E-06) number of electron 184.0000047 magnetization augmentation part 6.1474177 magnetization Broyden mixing: rms(total) = 0.23107E-03 rms(broyden)= 0.23059E-03 rms(prec ) = 0.25455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6413 8.6545 5.9134 3.2116 2.4419 2.3283 2.3283 1.4758 1.4758 1.0854 1.0854 1.2681 0.8068 0.8068 0.9504 0.9504 0.9742 0.9742 0.7973 0.7973 0.8781 0.8781 0.8101 0.3286 0.3286 0.6103 0.5131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20149.26396716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13195184 PAW double counting = 18911.29917078 -18766.83247866 entropy T*S EENTRO = 0.04993746 eigenvalues EBANDS = -2133.55670439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50975246 eV energy without entropy = -383.55968992 energy(sigma->0) = -383.52639828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4512992E-04 (-0.2085067E-06) number of electron 184.0000047 magnetization augmentation part 6.1474484 magnetization Broyden mixing: rms(total) = 0.19798E-03 rms(broyden)= 0.19784E-03 rms(prec ) = 0.21885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6237 8.6541 6.0179 3.3350 2.4672 2.4672 1.9862 1.4308 1.4308 1.5135 1.0879 1.0879 1.0664 1.0664 0.8060 0.8060 0.3286 0.3286 0.9681 0.9681 0.9073 0.9073 0.7685 0.7685 0.7740 0.7740 0.5131 0.6102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20149.27639398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13194345 PAW double counting = 18911.11952573 -18766.65280395 entropy T*S EENTRO = 0.04994006 eigenvalues EBANDS = -2133.54434657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50979759 eV energy without entropy = -383.55973765 energy(sigma->0) = -383.52644427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9251991E-05 (-0.5403033E-07) number of electron 184.0000047 magnetization augmentation part 6.1474484 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.42063208 -Hartree energ DENC = -20149.27704230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13197143 PAW double counting = 18911.17838897 -18766.71167344 entropy T*S EENTRO = 0.04993870 eigenvalues EBANDS = -2133.54372787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50980684 eV energy without entropy = -383.55974554 energy(sigma->0) = -383.52645307 -------------------------------------------------------------------------------------------------------- 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 -57.5922 2 -57.4153 3 -57.9765 4 -57.6465 5 -57.5841 6 -58.0284 7 -93.0705 8 -93.5227 9 -93.0530 10 -92.7861 11 -92.7820 12 -93.1964 13 -93.5711 14 -93.1485 15 -92.8322 16 -92.8030 17 -79.3705 18 -79.7112 19 -80.4486 20 -80.2545 21 -79.5024 22 -79.8048 23 -80.4949 24 -80.2833 25 -71.9776 26 -72.2355 27 -72.2584 28 -71.9524 29 -72.1599 30 -72.3414 31 -41.7149 32 -41.6232 33 -43.4113 34 -41.2212 35 -41.1756 36 -41.2812 37 -41.7754 38 -41.8079 39 -41.7433 40 -44.7633 41 -44.6729 42 -39.7917 43 -39.7657 44 -39.7179 45 -39.7782 46 -39.7267 47 -39.8198 48 -42.9348 49 -42.9285 50 -42.9019 51 -43.0081 52 -41.7654 53 -41.6762 54 -43.5476 55 -41.3793 56 -41.3187 57 -41.4573 58 -41.8095 59 -41.8440 60 -41.7897 61 -44.8134 62 -44.7432 63 -39.9106 64 -39.8461 65 -39.8701 66 -39.8224 67 -39.7389 68 -39.7945 69 -42.8923 70 -42.9188 71 -43.0605 72 -43.0439 E-fermi : -5.1950 XC(G=0): -1.0407 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0596 2.00000 2 -25.0184 2.00000 3 -24.5032 2.00000 4 -24.4597 2.00000 5 -24.1456 2.00000 6 -24.0549 2.00000 7 -23.6371 2.00000 8 -23.5253 2.00000 9 -20.5210 2.00000 10 -20.5149 2.00000 11 -20.3329 2.00000 12 -20.3290 2.00000 13 -19.5606 2.00000 14 -19.5362 2.00000 15 -17.2892 2.00000 16 -17.2390 2.00000 17 -16.7969 2.00000 18 -16.7095 2.00000 19 -16.4000 2.00000 20 -16.2840 2.00000 21 -13.7154 2.00000 22 -13.5989 2.00000 23 -13.3713 2.00000 24 -13.2429 2.00000 25 -12.8145 2.00000 26 -12.7626 2.00000 27 -12.5570 2.00000 28 -12.5255 2.00000 29 -12.2746 2.00000 30 -12.1571 2.00000 31 -11.7058 2.00000 32 -11.6421 2.00000 33 -11.4584 2.00000 34 -11.3437 2.00000 35 -11.2985 2.00000 36 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2.00001 89 -5.4046 2.05890 90 -5.4000 2.05511 91 -5.3541 1.97776 92 -5.3317 1.90823 93 -0.8311 -0.00000 94 -0.7751 -0.00000 95 -0.3720 -0.00000 96 -0.3468 -0.00000 97 -0.2069 -0.00000 98 -0.1091 -0.00000 99 -0.0666 -0.00000 100 -0.0458 -0.00000 101 0.1398 0.00000 102 0.2375 0.00000 103 0.2848 0.00000 104 0.3315 0.00000 105 0.3720 0.00000 106 0.4052 0.00000 107 0.5079 0.00000 108 0.5223 0.00000 109 0.5412 0.00000 110 0.5964 0.00000 111 0.6333 0.00000 112 0.6587 0.00000 113 0.6700 0.00000 114 0.6933 0.00000 115 0.7457 0.00000 116 0.7549 0.00000 117 0.8016 0.00000 118 0.8128 0.00000 119 0.8289 0.00000 120 0.8385 0.00000 121 0.9011 0.00000 122 0.9165 0.00000 123 0.9217 0.00000 124 1.0302 0.00000 125 1.0457 0.00000 126 1.0754 0.00000 127 1.0963 0.00000 128 1.1129 0.00000 129 1.1392 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 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010 -0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.260 -3.077 0.099 0.200 -0.039 0.015 0.031 -0.006 -3.077 1.332 -0.074 -0.158 0.036 -0.008 -0.017 0.004 0.099 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.006 0.200 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002 -0.039 0.036 -0.005 0.002 1.601 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 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 0.006 -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 5060.03255 3573.83056 5158.54467 596.53878 -448.97320 1358.73043 Hartree 7060.35321 5699.58647 7389.33743 497.79234 -376.69960 1317.71629 E(xc) -723.81001 -724.00216 -723.84501 0.27206 -0.30444 -0.11190 Local -14113.16895-11261.34743-14515.02737 -1086.87351 803.82073 -2678.36149 n-local -65.35060 -63.03021 -64.57703 0.10514 -0.23016 -1.41901 augment 11.02940 10.16685 10.07406 -0.31687 1.47400 -0.04223 Kinetic 2746.68780 2740.84657 2721.55535 -7.31967 20.93751 3.61317 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4638639 -11.1866180 -11.1751586 0.1982802 0.0248449 0.1252619 in kB -2.0407937 -1.9914384 -1.9893984 0.0352978 0.0044229 0.0222991 external PRESSURE = -2.0072102 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 ----------------------------------------------------------------------------------------------- 0.922E+02 -.319E+02 -.107E+03 -.911E+02 0.306E+02 0.104E+03 -.107E+01 0.130E+01 0.327E+01 0.425E-03 -.980E-04 0.231E-03 0.523E+02 0.182E+03 0.265E+02 -.519E+02 -.179E+03 -.263E+02 -.353E+00 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0.284E+02 0.649E+02 0.554E+02 -.131E+01 -.684E+01 -.157E+01 0.642E-05 0.314E-03 0.127E-03 -.751E+02 0.565E+02 -.445E+02 0.808E+02 -.606E+02 0.460E+02 -.571E+01 0.409E+01 -.148E+01 0.194E-03 -.922E-04 0.120E-03 -.692E+02 0.115E+02 0.651E+02 0.743E+02 -.992E+01 -.700E+02 -.514E+01 -.152E+01 0.485E+01 0.610E-03 0.189E-03 -.563E-03 -.338E+02 0.831E+02 -.324E+02 0.357E+02 -.885E+02 0.366E+02 -.189E+01 0.542E+01 -.423E+01 0.225E-03 -.629E-03 0.475E-03 ----------------------------------------------------------------------------------------------- 0.418E+02 -.605E+02 -.320E+02 0.192E-12 -.526E-12 0.263E-12 -.418E+02 0.605E+02 0.319E+02 -.261E-02 0.526E-02 0.180E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07743 10.58699 4.57983 0.052425 -0.036781 0.001140 7.63155 7.97538 3.85520 -0.010931 -0.017820 0.002131 3.72518 9.16053 3.10417 -0.005372 -0.003255 -0.000278 19.73046 12.74136 7.60488 0.009628 0.004335 0.011303 16.82948 11.57634 7.63098 0.016871 0.003376 -0.014937 18.23083 15.48029 7.60038 -0.020645 0.002388 -0.022570 7.69062 9.83825 3.95456 0.065278 -0.012450 -0.015955 4.67676 10.75059 3.36706 0.011792 -0.023167 0.034569 10.44082 10.82899 5.09672 -0.021895 -0.115230 0.028563 13.11764 9.53555 5.11393 -0.037354 0.046334 0.001736 10.87241 8.48494 6.96415 -0.023563 0.034060 -0.017230 18.54700 11.45917 6.89363 0.031575 -0.022510 -0.011102 19.66053 14.47126 6.92729 -0.027335 0.035103 0.002385 19.46047 8.40782 6.84072 0.005510 0.015688 -0.000866 17.50587 6.38245 5.77908 0.031338 0.032702 -0.055691 17.35425 7.28708 8.69996 -0.010211 -0.019570 0.095799 8.06279 10.48739 2.48027 -0.002371 0.023061 -0.028978 8.90233 10.23664 5.00892 -0.031895 0.035327 0.003425 5.40723 11.26146 1.94943 -0.037367 0.049398 -0.037444 3.62233 11.96957 3.78942 -0.139011 0.024458 0.034422 18.48378 11.61982 5.24677 -0.044762 -0.026699 0.045513 19.15370 9.96875 7.26194 -0.035387 -0.013579 -0.016233 19.56649 14.24459 5.26906 -0.061777 0.008985 0.020360 21.07826 15.31354 7.16161 0.059470 -0.028538 -0.021583 11.48644 9.57581 5.72818 -0.033833 -0.024430 0.017718 9.98852 9.23409 8.24424 0.075761 0.033809 0.046769 13.78090 11.12689 5.21095 0.097618 0.014217 -0.210800 18.09562 7.36620 7.10687 0.019129 0.003773 -0.037112 18.40524 7.66615 10.01053 -0.019663 0.080876 -0.017204 18.55175 5.12742 5.21376 -0.029400 -0.074149 0.097233 5.72624 10.01493 5.45554 0.002958 0.017585 0.025336 6.31696 11.60449 4.93740 -0.017343 -0.008637 0.005826 7.30653 10.91086 2.02075 0.021720 -0.044962 0.042450 7.47592 7.51034 4.83915 -0.016689 0.008781 0.039652 8.58191 7.59034 3.45615 0.006951 0.010921 -0.023621 6.82743 7.63822 3.18492 -0.017563 -0.024346 -0.026610 2.93084 9.29057 2.35265 0.004257 -0.009698 0.006835 3.25663 8.81126 4.03802 -0.001459 -0.001060 -0.009393 4.39298 8.36026 2.75095 -0.010283 -0.002858 -0.001091 4.85042 11.73487 1.31037 0.018459 -0.011216 0.005806 2.76440 11.71918 4.17001 0.104323 0.025556 -0.051605 10.93331 11.23268 3.75594 0.039987 0.024112 -0.080873 10.40065 12.00056 6.01142 -0.017874 0.066242 0.052702 13.82921 8.48084 5.89376 0.038076 -0.042381 0.040876 13.17459 9.19012 3.66356 0.007514 0.005896 -0.034424 9.92986 7.50458 6.35563 -0.006059 -0.017717 -0.013590 12.05637 7.79737 7.54986 -0.001157 0.005081 0.013118 9.04145 9.56365 8.07590 -0.043061 -0.010192 -0.028286 10.46295 9.85203 8.90100 -0.006989 -0.033321 -0.025237 14.46358 11.42985 4.51651 -0.063322 -0.045404 0.038351 13.96046 11.57747 6.10151 -0.001170 0.032709 0.152024 19.61351 12.76959 8.70149 -0.005387 0.020152 0.012588 20.75461 12.37406 7.41378 -0.004617 -0.028911 -0.008701 18.84682 12.46662 4.91307 0.020464 0.010588 0.013420 16.82211 11.38526 8.71476 0.036366 -0.008537 -0.006568 16.16769 10.83634 7.15597 0.007925 -0.023837 -0.010218 16.39105 12.57180 7.46218 0.008906 0.024427 -0.012529 18.20647 16.48995 7.16061 0.000480 -0.014080 0.009769 18.29571 15.59003 8.69594 0.018007 -0.005247 -0.047449 17.26599 14.99903 7.37916 0.005275 0.000972 -0.006054 19.78268 15.00097 4.70069 0.006748 -0.007694 0.008354 21.09505 16.00201 7.84154 -0.010592 0.037356 0.050147 19.80244 8.30540 5.38732 0.005309 0.008367 0.026573 20.63602 7.99383 7.66354 -0.032117 0.008019 -0.017607 16.25161 5.74713 6.26889 -0.025737 -0.010820 0.024471 17.26175 7.23637 4.58231 0.002049 0.012137 0.015748 16.22857 8.26600 8.79865 0.017015 -0.023578 -0.005922 16.84834 5.89192 8.87367 0.016137 0.032474 -0.007433 18.60263 8.64284 10.22242 -0.015121 -0.065384 -0.008434 19.22098 7.09131 10.20701 0.002143 -0.010245 -0.004336 19.28425 5.34474 4.54428 0.041162 0.009498 -0.037045 18.83264 4.36107 5.82433 -0.019312 0.059540 -0.052105 ----------------------------------------------------------------------------------- total drift: 0.017035 -0.028162 -0.009942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5098068389 eV energy without entropy= -383.5597455389 energy(sigma->0) = -383.52645307 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.177 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.503 0.017 2.193 6 0.671 1.502 0.017 2.191 7 0.667 0.959 0.333 1.959 8 0.673 0.960 0.319 1.952 9 0.678 0.963 0.266 1.907 10 0.679 0.985 0.239 1.903 11 0.679 0.981 0.234 1.894 12 0.665 0.957 0.333 1.955 13 0.672 0.959 0.318 1.949 14 0.673 0.963 0.273 1.910 15 0.679 0.981 0.236 1.896 16 0.679 0.978 0.236 1.894 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.949 0.010 4.202 22 1.234 2.975 0.005 4.214 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.010 4.201 25 0.974 2.193 0.006 3.173 26 0.964 2.232 0.014 3.211 27 0.964 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.962 2.238 0.014 3.214 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.153 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 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 0.163 59 0.161 0.002 0.000 0.163 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 0.162 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 691.096 User time (sec): 622.261 System time (sec): 68.835 Elapsed time (sec): 692.968 Maximum memory used (kb): 1303136. Average memory used (kb): N/A Minor page faults: 381268 Major page faults: 0 Voluntary context switches: 12207