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 02:12:03 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 1.89 2 0.257 0.399 0.261- 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 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.71 28 1.77 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.71 30 0.616 0.256 0.343- 72 1.02 71 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 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 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.432 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205073510 0.528757600 0.309811690 0.257053770 0.398583120 0.261048880 0.126840740 0.457467660 0.211107600 0.655105480 0.637108810 0.502797510 0.558555010 0.579419670 0.504191720 0.605162230 0.774246940 0.502748760 0.259009290 0.491759670 0.268091990 0.158359940 0.537194120 0.228862540 0.350501420 0.540929520 0.344116810 0.439646860 0.476385820 0.344782310 0.364895380 0.423838380 0.468517350 0.615621430 0.573251820 0.454988700 0.652709330 0.723741990 0.457964240 0.645984580 0.420698880 0.451396360 0.581077740 0.319324590 0.380934880 0.575968580 0.365146350 0.576052180 0.271599580 0.524765790 0.170255340 0.299062360 0.511976780 0.338946370 0.182850600 0.562944040 0.134528180 0.123053000 0.598366950 0.255859610 0.613234890 0.581587930 0.345343820 0.635375840 0.498560200 0.479206040 0.648424570 0.713007580 0.347505370 0.700331900 0.765181310 0.473546000 0.385250940 0.478057960 0.385752300 0.335708840 0.461561760 0.553946290 0.461627150 0.556085550 0.350917300 0.600633730 0.368397820 0.469202990 0.611102300 0.383906970 0.662546860 0.616027620 0.256475700 0.343493690 0.193486160 0.500104220 0.368281350 0.212963760 0.579585560 0.333958100 0.246122240 0.544950850 0.139427480 0.251896390 0.375515890 0.326822150 0.288759450 0.379502630 0.234308780 0.230283640 0.381477470 0.216345100 0.100337690 0.463710110 0.161026990 0.111298470 0.439749730 0.273296610 0.149262060 0.417676290 0.187489560 0.164374560 0.586133860 0.091390790 0.094672780 0.585962970 0.281893370 0.366888910 0.560940160 0.254267180 0.349361550 0.599790110 0.405159290 0.463659780 0.424031400 0.397367970 0.441770080 0.459076630 0.248019870 0.333430120 0.374711560 0.428258360 0.404352870 0.389544900 0.507795930 0.304093230 0.478080290 0.542938030 0.351679180 0.492039350 0.597888150 0.484521920 0.571092180 0.305069100 0.467419100 0.578365030 0.410792340 0.650994520 0.638644600 0.575875220 0.689192680 0.618407360 0.490347610 0.625622220 0.623894970 0.323449560 0.558635290 0.569520780 0.576358410 0.536560340 0.542404510 0.472346390 0.544081450 0.629343630 0.493191270 0.604401500 0.824657290 0.473287290 0.607200590 0.779775450 0.575697400 0.573100640 0.750093980 0.487534160 0.656477830 0.750372490 0.309539100 0.700699620 0.800192160 0.518255380 0.657448840 0.415595500 0.354560740 0.685110150 0.400301910 0.506140320 0.539305450 0.287360400 0.413769390 0.572885510 0.362119710 0.301397960 0.538686410 0.414495720 0.582247990 0.558755690 0.295637340 0.587673810 0.617680390 0.432483720 0.677798080 0.638153120 0.354849330 0.676045940 0.640646820 0.267635980 0.299273200 0.625556260 0.218743660 0.384758690 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) 0.20507351 0.52875760 0.30981169 0.25705377 0.39858312 0.26104888 0.12684074 0.45746766 0.21110760 0.65510548 0.63710881 0.50279751 0.55855501 0.57941967 0.50419172 0.60516223 0.77424694 0.50274876 0.25900929 0.49175967 0.26809199 0.15835994 0.53719412 0.22886254 0.35050142 0.54092952 0.34411681 0.43964686 0.47638582 0.34478231 0.36489538 0.42383838 0.46851735 0.61562143 0.57325182 0.45498870 0.65270933 0.72374199 0.45796424 0.64598458 0.42069888 0.45139636 0.58107774 0.31932459 0.38093488 0.57596858 0.36514635 0.57605218 0.27159958 0.52476579 0.17025534 0.29906236 0.51197678 0.33894637 0.18285060 0.56294404 0.13452818 0.12305300 0.59836695 0.25585961 0.61323489 0.58158793 0.34534382 0.63537584 0.49856020 0.47920604 0.64842457 0.71300758 0.34750537 0.70033190 0.76518131 0.47354600 0.38525094 0.47805796 0.38575230 0.33570884 0.46156176 0.55394629 0.46162715 0.55608555 0.35091730 0.60063373 0.36839782 0.46920299 0.61110230 0.38390697 0.66254686 0.61602762 0.25647570 0.34349369 0.19348616 0.50010422 0.36828135 0.21296376 0.57958556 0.33395810 0.24612224 0.54495085 0.13942748 0.25189639 0.37551589 0.32682215 0.28875945 0.37950263 0.23430878 0.23028364 0.38147747 0.21634510 0.10033769 0.46371011 0.16102699 0.11129847 0.43974973 0.27329661 0.14926206 0.41767629 0.18748956 0.16437456 0.58613386 0.09139079 0.09467278 0.58596297 0.28189337 0.36688891 0.56094016 0.25426718 0.34936155 0.59979011 0.40515929 0.46365978 0.42403140 0.39736797 0.44177008 0.45907663 0.24801987 0.33343012 0.37471156 0.42825836 0.40435287 0.38954490 0.50779593 0.30409323 0.47808029 0.54293803 0.35167918 0.49203935 0.59788815 0.48452192 0.57109218 0.30506910 0.46741910 0.57836503 0.41079234 0.65099452 0.63864460 0.57587522 0.68919268 0.61840736 0.49034761 0.62562222 0.62389497 0.32344956 0.55863529 0.56952078 0.57635841 0.53656034 0.54240451 0.47234639 0.54408145 0.62934363 0.49319127 0.60440150 0.82465729 0.47328729 0.60720059 0.77977545 0.57569740 0.57310064 0.75009398 0.48753416 0.65647783 0.75037249 0.30953910 0.70069962 0.80019216 0.51825538 0.65744884 0.41559550 0.35456074 0.68511015 0.40030191 0.50614032 0.53930545 0.28736040 0.41376939 0.57288551 0.36211971 0.30139796 0.53868641 0.41449572 0.58224799 0.55875569 0.29563734 0.58767381 0.61768039 0.43248372 0.67779808 0.63815312 0.35484933 0.67604594 0.64064682 0.26763598 0.29927320 0.62555626 0.21874366 0.38475869 position of ions in cartesian coordinates (Angst): 6.15220530 10.57515200 4.64717535 7.71161310 7.97166240 3.91573320 3.80522220 9.14935320 3.16661400 19.65316440 12.74217620 7.54196265 16.75665030 11.58839340 7.56287580 18.15486690 15.48493880 7.54123140 7.77027870 9.83519340 4.02137985 4.75079820 10.74388240 3.43293810 10.51504260 10.81859040 5.16175215 13.18940580 9.52771640 5.17173465 10.94686140 8.47676760 7.02776025 18.46864290 11.46503640 6.82483050 19.58127990 14.47483980 6.86946360 19.37953740 8.41397760 6.77094540 17.43233220 6.38649180 5.71402320 17.27905740 7.30292700 8.64078270 8.14798740 10.49531580 2.55383010 8.97187080 10.23953560 5.08419555 5.48551800 11.25888080 2.01792270 3.69159000 11.96733900 3.83789415 18.39704670 11.63175860 5.18015730 19.06127520 9.97120400 7.18809060 19.45273710 14.26015160 5.21258055 21.00995700 15.30362620 7.10319000 11.55752820 9.56115920 5.78628450 10.07126520 9.23123520 8.30919435 13.84881450 11.12171100 5.26375950 18.01901190 7.36795640 7.03804485 18.33306900 7.67813940 9.93820290 18.48082860 5.12951400 5.15240535 5.80458480 10.00208440 5.52422025 6.38891280 11.59171120 5.00937150 7.38366720 10.89901700 2.09141220 7.55689170 7.51031780 4.90233225 8.66278350 7.59005260 3.51463170 6.90850920 7.62954940 3.24517650 3.01013070 9.27420220 2.41540485 3.33895410 8.79499460 4.09944915 4.47786180 8.35352580 2.81234340 4.93123680 11.72267720 1.37086185 2.84018340 11.71925940 4.22840055 11.00666730 11.21880320 3.81400770 10.48084650 11.99580220 6.07738935 13.90979340 8.48062800 5.96051955 13.25310240 9.18153260 3.72029805 10.00290360 7.49423120 6.42387540 12.13058610 7.79089800 7.61693895 9.12279690 9.56160580 8.14407045 10.55037540 9.84078700 8.96832225 14.53565760 11.42184360 4.57603650 14.02257300 11.56730060 6.16188510 19.52983560 12.77289200 8.63812830 20.67578040 12.36814720 7.35521415 18.76866660 12.47789940 4.85174340 16.75905870 11.39041560 8.64537615 16.09681020 10.84809020 7.08519585 16.32244350 12.58687260 7.39786905 18.13204500 16.49314580 7.09930935 18.21601770 15.59550900 8.63546100 17.19301920 15.00187960 7.31301240 19.69433490 15.00744980 4.64308650 21.02098860 16.00384320 7.77383070 19.72346520 8.31191000 5.31841110 20.55330450 8.00603820 7.59210480 16.17916350 5.74720800 6.20654085 17.18656530 7.24239420 4.52096940 16.16059230 8.28991440 8.73371985 16.76267070 5.91274680 8.81510715 18.53041170 8.64967440 10.16697120 19.14459360 7.09698660 10.14068910 19.21940460 5.35271960 4.48909800 18.76668780 4.37487320 5.77138035 -------------------------------------------------------------------------------------------------------- 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 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. 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 2394 Maximum index for augmentation-charges 1426 (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) : 0.1448132E+04 (-0.4419405E+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 = 13993.62849385 -Hartree energ DENC = -19511.90492917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78647021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00735938 eigenvalues EBANDS = -1103.23554548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.13180097 eV energy without entropy = 1448.12444159 energy(sigma->0) = 1448.12934785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223649E+04 (-0.1147046E+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 = 13993.62849385 -Hartree energ DENC = -19511.90492917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78647021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05577105 eigenvalues EBANDS = -2326.93294030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.48281783 eV energy without entropy = 224.42704677 energy(sigma->0) = 224.46422748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873361E+03 (-0.5841889E+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 = 13993.62849385 -Hartree energ DENC = -19511.90492917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78647021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03449223 eigenvalues EBANDS = -2914.24774255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85326324 eV energy without entropy = -362.88775547 energy(sigma->0) = -362.86476065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061453E+02 (-0.7037669E+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 = 13993.62849385 -Hartree energ DENC = -19511.90492917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78647021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03912211 eigenvalues EBANDS = -2984.86690013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46779094 eV energy without entropy = -433.50691305 energy(sigma->0) = -433.48083164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583790E+01 (-0.1581181E+01) number of electron 184.0000040 magnetization augmentation part 8.2861468 magnetization Broyden mixing: rms(total) = 0.42618E+01 rms(broyden)= 0.42594E+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 = 13993.62849385 -Hartree energ DENC = -19511.90492917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78647021 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03933144 eigenvalues EBANDS = -2986.45089992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05158140 eV energy without entropy = -435.09091284 energy(sigma->0) = -435.06469188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596237E+02 (-0.1480339E+02) number of electron 184.0000035 magnetization augmentation part 6.3921575 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -19940.67991295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09609918 PAW double counting = 10124.95272820 -9979.46293682 entropy T*S EENTRO = 0.04765602 eigenvalues EBANDS = -2531.91304816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08921508 eV energy without entropy = -389.13687110 energy(sigma->0) = -389.10510042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468393E+01 (-0.1354467E+01) number of electron 184.0000035 magnetization augmentation part 6.1007294 magnetization Broyden mixing: rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20083.55516460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30854006 PAW double counting = 15020.31570544 -14875.54807034 entropy T*S EENTRO = 0.02643692 eigenvalues EBANDS = -2393.03846870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62082177 eV energy without entropy = -385.64725869 energy(sigma->0) = -385.62963407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478071E+01 (-0.2101877E+00) number of electron 184.0000036 magnetization augmentation part 6.1965848 magnetization Broyden mixing: rms(total) = 0.43180E+00 rms(broyden)= 0.43172E+00 rms(prec ) = 0.45127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.2743 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20156.97009379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30558435 PAW double counting = 17247.33581642 -17102.77936278 entropy T*S EENTRO = 0.03939678 eigenvalues EBANDS = -2321.94429144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14275102 eV energy without entropy = -384.18214780 energy(sigma->0) = -384.15588328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5390010E+00 (-0.1675039E+00) number of electron 184.0000034 magnetization augmentation part 6.1681444 magnetization Broyden mixing: rms(total) = 0.13849E+00 rms(broyden)= 0.13833E+00 rms(prec ) = 0.15720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 2.2860 1.0943 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20239.73656375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50334348 PAW double counting = 18933.57317858 -18789.32541453 entropy T*S EENTRO = 0.02495246 eigenvalues EBANDS = -2242.51344571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60375002 eV energy without entropy = -383.62870248 energy(sigma->0) = -383.61206751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6440610E-01 (-0.3601094E-01) number of electron 184.0000034 magnetization augmentation part 6.1605893 magnetization Broyden mixing: rms(total) = 0.10451E+00 rms(broyden)= 0.10432E+00 rms(prec ) = 0.12140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 2.3094 1.0973 1.0235 0.7612 0.7612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20255.75637682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90887018 PAW double counting = 18987.64744847 -18843.36813560 entropy T*S EENTRO = 0.03179002 eigenvalues EBANDS = -2226.87313962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53934392 eV energy without entropy = -383.57113395 energy(sigma->0) = -383.54994060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2833367E-01 (-0.2179315E-01) number of electron 184.0000035 magnetization augmentation part 6.1559995 magnetization Broyden mixing: rms(total) = 0.96875E-01 rms(broyden)= 0.96687E-01 rms(prec ) = 0.11437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1811 2.2494 1.3298 1.1024 1.1024 0.9127 0.3900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20265.01572424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12557609 PAW double counting = 19015.64424985 -18871.34155350 entropy T*S EENTRO = 0.03978518 eigenvalues EBANDS = -2217.83354310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51101026 eV energy without entropy = -383.55079544 energy(sigma->0) = -383.52427199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2127702E-01 (-0.2535217E-01) number of electron 184.0000035 magnetization augmentation part 6.1591792 magnetization Broyden mixing: rms(total) = 0.88748E-01 rms(broyden)= 0.88493E-01 rms(prec ) = 0.10194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1293 2.0905 1.8504 1.0622 1.0622 0.7490 0.7490 0.3417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20280.06088796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35759113 PAW double counting = 18999.69880149 -18855.33793882 entropy T*S EENTRO = 0.04211293 eigenvalues EBANDS = -2203.05961145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48973324 eV energy without entropy = -383.53184617 energy(sigma->0) = -383.50377088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1545751E-01 (-0.1707060E-01) number of electron 184.0000034 magnetization augmentation part 6.1545033 magnetization Broyden mixing: rms(total) = 0.72292E-01 rms(broyden)= 0.72016E-01 rms(prec ) = 0.85188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1062 2.1224 2.1224 1.0888 1.0888 0.7834 0.7834 0.4301 0.4301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20289.67263102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53460211 PAW double counting = 18990.63350341 -18846.25064672 entropy T*S EENTRO = 0.04357740 eigenvalues EBANDS = -2193.63288036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47427573 eV energy without entropy = -383.51785313 energy(sigma->0) = -383.48880153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1366907E-01 (-0.6098224E-02) number of electron 184.0000035 magnetization augmentation part 6.1531684 magnetization Broyden mixing: rms(total) = 0.41023E-01 rms(broyden)= 0.40864E-01 rms(prec ) = 0.51423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 2.5859 2.5859 1.0956 1.0956 0.9352 0.9352 0.8387 0.3974 0.3974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20301.23668377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72542708 PAW double counting = 18984.27724556 -18839.86897292 entropy T*S EENTRO = 0.04091282 eigenvalues EBANDS = -2182.26873489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46060666 eV energy without entropy = -383.50151948 energy(sigma->0) = -383.47424427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2772691E-02 (-0.1615775E-02) number of electron 184.0000035 magnetization augmentation part 6.1507196 magnetization Broyden mixing: rms(total) = 0.30452E-01 rms(broyden)= 0.30319E-01 rms(prec ) = 0.37494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 2.9409 2.6015 1.1233 1.1233 1.0528 0.9314 0.9314 0.5348 0.4253 0.4253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20319.49701963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99002441 PAW double counting = 18961.72655967 -18817.28151488 entropy T*S EENTRO = 0.03986366 eigenvalues EBANDS = -2164.30594665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45783397 eV energy without entropy = -383.49769763 energy(sigma->0) = -383.47112185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4443489E-02 (-0.1100078E-02) number of electron 184.0000035 magnetization augmentation part 6.1499811 magnetization Broyden mixing: rms(total) = 0.21302E-01 rms(broyden)= 0.21256E-01 rms(prec ) = 0.26536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2211 3.3675 2.5216 0.9899 0.9899 1.1365 1.1365 1.0228 0.7221 0.7221 0.4115 0.4115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20327.20713778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07660222 PAW double counting = 18947.63779159 -18803.18526457 entropy T*S EENTRO = 0.04015582 eigenvalues EBANDS = -2156.69462418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46227746 eV energy without entropy = -383.50243327 energy(sigma->0) = -383.47566273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7573871E-02 (-0.2370744E-03) number of electron 184.0000035 magnetization augmentation part 6.1489951 magnetization Broyden mixing: rms(total) = 0.14387E-01 rms(broyden)= 0.14358E-01 rms(prec ) = 0.18602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 3.9019 2.4567 1.5790 1.0366 1.0366 1.1480 1.1480 0.8718 0.8718 0.5781 0.4189 0.4189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20334.29286113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13537889 PAW double counting = 18933.28607671 -18788.82718890 entropy T*S EENTRO = 0.03985751 eigenvalues EBANDS = -2149.68131387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46985133 eV energy without entropy = -383.50970884 energy(sigma->0) = -383.48313717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1128272E-01 (-0.2973322E-03) number of electron 184.0000034 magnetization augmentation part 6.1484408 magnetization Broyden mixing: rms(total) = 0.80978E-02 rms(broyden)= 0.80452E-02 rms(prec ) = 0.10629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 4.6716 2.4920 2.3077 1.2255 1.0486 1.0486 0.9387 0.9387 0.9673 0.9673 0.5701 0.4193 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20341.85616369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18678430 PAW double counting = 18925.04671581 -18780.58677663 entropy T*S EENTRO = 0.03989915 eigenvalues EBANDS = -2142.18179245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48113405 eV energy without entropy = -383.52103320 energy(sigma->0) = -383.49443377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1100038E-01 (-0.1574067E-03) number of electron 184.0000035 magnetization augmentation part 6.1489320 magnetization Broyden mixing: rms(total) = 0.62857E-02 rms(broyden)= 0.62682E-02 rms(prec ) = 0.75243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 5.6087 2.7456 2.3902 1.3238 1.0866 1.0866 1.1199 1.1199 0.8888 0.8888 0.7419 0.5877 0.4191 0.4191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20347.00984543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19738551 PAW double counting = 18919.89214818 -18775.43102105 entropy T*S EENTRO = 0.03987596 eigenvalues EBANDS = -2137.05087705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49213443 eV energy without entropy = -383.53201039 energy(sigma->0) = -383.50542642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6154689E-02 (-0.6837775E-04) number of electron 184.0000035 magnetization augmentation part 6.1488064 magnetization Broyden mixing: rms(total) = 0.54249E-02 rms(broyden)= 0.54155E-02 rms(prec ) = 0.61717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 6.0026 2.8021 2.4859 1.2109 1.1820 1.1820 1.0760 1.0760 0.8633 0.8633 0.8298 0.8298 0.4193 0.4193 0.5592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20349.03966147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19994628 PAW double counting = 18921.66595296 -18777.20470121 entropy T*S EENTRO = 0.03986164 eigenvalues EBANDS = -2135.02988678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49828912 eV energy without entropy = -383.53815076 energy(sigma->0) = -383.51157633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3228336E-02 (-0.1418211E-04) number of electron 184.0000034 magnetization augmentation part 6.1484920 magnetization Broyden mixing: rms(total) = 0.48756E-02 rms(broyden)= 0.48738E-02 rms(prec ) = 0.55277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 6.6025 3.1716 2.4565 1.5345 1.4197 1.4197 1.0401 1.0401 0.9932 0.9932 0.8616 0.8616 0.7430 0.5768 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20349.71029818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20015872 PAW double counting = 18926.33848922 -18781.87737230 entropy T*S EENTRO = 0.03977143 eigenvalues EBANDS = -2134.36246579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50151746 eV energy without entropy = -383.54128889 energy(sigma->0) = -383.51477460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5438679E-02 (-0.4344800E-04) number of electron 184.0000034 magnetization augmentation part 6.1485274 magnetization Broyden mixing: rms(total) = 0.25539E-02 rms(broyden)= 0.25495E-02 rms(prec ) = 0.28851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 7.1671 3.4673 2.3568 2.3568 1.1711 1.1711 1.1073 1.1073 1.0116 1.0116 0.8489 0.8489 0.8199 0.8199 0.4192 0.4192 0.5726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.36745520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19074809 PAW double counting = 18933.39652652 -18788.93427992 entropy T*S EENTRO = 0.03964409 eigenvalues EBANDS = -2133.70233916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50695613 eV energy without entropy = -383.54660023 energy(sigma->0) = -383.52017083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1733135E-02 (-0.7503179E-05) number of electron 184.0000035 magnetization augmentation part 6.1484710 magnetization Broyden mixing: rms(total) = 0.18386E-02 rms(broyden)= 0.18321E-02 rms(prec ) = 0.20290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 7.3551 3.5168 2.3764 2.3764 1.2728 1.2728 1.0191 1.0191 1.1822 1.1822 0.9040 0.9040 0.8589 0.8112 0.8112 0.5723 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.60023120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18825933 PAW double counting = 18934.37535020 -18789.91261068 entropy T*S EENTRO = 0.03964650 eigenvalues EBANDS = -2133.46930287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50868927 eV energy without entropy = -383.54833577 energy(sigma->0) = -383.52190477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7631328E-03 (-0.4601788E-05) number of electron 184.0000035 magnetization augmentation part 6.1483702 magnetization Broyden mixing: rms(total) = 0.13880E-02 rms(broyden)= 0.13858E-02 rms(prec ) = 0.15969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5838 7.5358 3.7343 2.3531 2.3531 1.3232 1.3232 1.2336 1.2336 1.0127 1.0127 1.1581 0.9037 0.9037 0.8820 0.8820 0.8365 0.5728 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.64069041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18628909 PAW double counting = 18932.79952549 -18788.33668043 entropy T*S EENTRO = 0.03965835 eigenvalues EBANDS = -2133.42775393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50945240 eV energy without entropy = -383.54911076 energy(sigma->0) = -383.52267185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7642679E-03 (-0.2174351E-05) number of electron 184.0000035 magnetization augmentation part 6.1484034 magnetization Broyden mixing: rms(total) = 0.72642E-03 rms(broyden)= 0.72578E-03 rms(prec ) = 0.88079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6302 7.9652 4.3173 2.5364 2.5364 1.4271 1.4271 1.0749 1.0749 1.1013 1.1013 1.2825 0.8959 0.8959 0.9835 0.9835 0.7954 0.7954 0.5726 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.70051558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18505893 PAW double counting = 18932.24118045 -18787.77846675 entropy T*S EENTRO = 0.03965479 eigenvalues EBANDS = -2133.36732797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51021667 eV energy without entropy = -383.54987146 energy(sigma->0) = -383.52343493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6350813E-03 (-0.2576775E-05) number of electron 184.0000035 magnetization augmentation part 6.1484118 magnetization Broyden mixing: rms(total) = 0.71517E-03 rms(broyden)= 0.71487E-03 rms(prec ) = 0.81174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6522 8.1044 4.6610 2.5881 2.5881 1.5312 1.2923 1.2923 1.3219 1.3219 1.0230 1.0230 1.1650 1.1242 0.8988 0.8988 0.8188 0.8188 0.8135 0.4192 0.4192 0.5728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.76575611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18410773 PAW double counting = 18932.31159567 -18787.84889351 entropy T*S EENTRO = 0.03964410 eigenvalues EBANDS = -2133.30174907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51085175 eV energy without entropy = -383.55049585 energy(sigma->0) = -383.52406645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2505970E-03 (-0.6494717E-06) number of electron 184.0000035 magnetization augmentation part 6.1483926 magnetization Broyden mixing: rms(total) = 0.41752E-03 rms(broyden)= 0.41721E-03 rms(prec ) = 0.48246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7108 8.5192 5.3575 2.9895 2.5414 1.9263 1.4388 1.4388 1.1537 1.1537 1.0557 1.0557 1.1792 1.1792 0.9027 0.9027 0.4192 0.4192 0.9080 0.9080 0.8082 0.8082 0.5727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.79099054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18405182 PAW double counting = 18932.29523470 -18787.83262316 entropy T*S EENTRO = 0.03963263 eigenvalues EBANDS = -2133.27660725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51110235 eV energy without entropy = -383.55073498 energy(sigma->0) = -383.52431323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1798254E-03 (-0.7345149E-06) number of electron 184.0000035 magnetization augmentation part 6.1483856 magnetization Broyden mixing: rms(total) = 0.24778E-03 rms(broyden)= 0.24629E-03 rms(prec ) = 0.28075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7064 8.5760 5.5570 2.9694 2.3018 2.3018 1.5914 1.2452 1.2452 1.2402 1.2402 1.2874 1.0103 1.0103 0.4192 0.4192 0.9085 0.9085 1.0434 0.5727 0.8611 0.8611 0.8385 0.8385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.81422758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18398143 PAW double counting = 18931.78824826 -18787.32570460 entropy T*S EENTRO = 0.03962344 eigenvalues EBANDS = -2133.25340257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51128217 eV energy without entropy = -383.55090562 energy(sigma->0) = -383.52448999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4930915E-04 (-0.2275353E-06) number of electron 184.0000035 magnetization augmentation part 6.1483929 magnetization Broyden mixing: rms(total) = 0.22830E-03 rms(broyden)= 0.22782E-03 rms(prec ) = 0.25612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7404 8.5706 5.9275 2.7955 2.7955 2.3755 2.3755 1.3008 1.3008 1.1989 1.1989 1.0256 1.0256 0.4192 0.4192 1.1330 1.1330 0.9055 0.9055 0.5727 0.9364 0.9364 0.8868 0.8159 0.8159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.82137323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18397662 PAW double counting = 18931.70530025 -18787.24283107 entropy T*S EENTRO = 0.03962252 eigenvalues EBANDS = -2133.24622601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51133148 eV energy without entropy = -383.55095401 energy(sigma->0) = -383.52453899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4966868E-04 (-0.2434011E-06) number of electron 184.0000035 magnetization augmentation part 6.1483962 magnetization Broyden mixing: rms(total) = 0.23629E-03 rms(broyden)= 0.23607E-03 rms(prec ) = 0.25189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7460 8.6786 6.1674 3.5519 2.5708 2.3406 2.0399 1.2516 1.2516 1.3653 1.3653 1.2052 1.2052 1.0127 1.0127 0.4192 0.4192 0.9026 0.9026 1.0223 1.0223 0.5727 0.8750 0.8750 0.8097 0.8097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.82724890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18385064 PAW double counting = 18931.67461512 -18787.21217354 entropy T*S EENTRO = 0.03961779 eigenvalues EBANDS = -2133.24024170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51138115 eV energy without entropy = -383.55099894 energy(sigma->0) = -383.52458708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1370010E-04 (-0.8412948E-07) number of electron 184.0000035 magnetization augmentation part 6.1483922 magnetization Broyden mixing: rms(total) = 0.12633E-03 rms(broyden)= 0.12611E-03 rms(prec ) = 0.13728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7391 8.6893 6.2676 3.6164 2.5663 2.4651 1.8675 1.8675 1.3048 1.3048 1.4297 1.0195 1.0195 1.1450 1.1450 0.4192 0.4192 0.9024 0.9024 1.0793 1.0793 0.5727 0.8925 0.8925 0.7898 0.7898 0.7688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.83411151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18393413 PAW double counting = 18931.70823189 -18787.24575240 entropy T*S EENTRO = 0.03961395 eigenvalues EBANDS = -2133.23351036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51139485 eV energy without entropy = -383.55100880 energy(sigma->0) = -383.52459950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1083668E-04 (-0.1119748E-06) number of electron 184.0000035 magnetization augmentation part 6.1483955 magnetization Broyden mixing: rms(total) = 0.10807E-03 rms(broyden)= 0.10794E-03 rms(prec ) = 0.11437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7750 8.8075 6.7561 4.3482 2.6217 2.6217 2.0558 1.5138 1.5138 1.2046 1.2046 1.3473 1.1307 1.1307 1.0326 1.0326 0.4192 0.4192 0.9034 0.9034 0.5727 1.0715 0.9694 0.9694 0.8711 0.8711 0.8158 0.8158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.83675256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18395282 PAW double counting = 18931.78627840 -18787.32376581 entropy T*S EENTRO = 0.03961188 eigenvalues EBANDS = -2133.23092987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51140569 eV energy without entropy = -383.55101757 energy(sigma->0) = -383.52460965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6882748E-05 (-0.3832392E-07) number of electron 184.0000035 magnetization augmentation part 6.1483955 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.62849385 -Hartree energ DENC = -20350.83891897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18396246 PAW double counting = 18931.74463014 -18787.28212864 entropy T*S EENTRO = 0.03961141 eigenvalues EBANDS = -2133.22876843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51141257 eV energy without entropy = -383.55102398 energy(sigma->0) = -383.52461637 -------------------------------------------------------------------------------------------------------- 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 -57.5730 2 -57.4034 3 -57.9604 4 -57.6643 5 -57.5787 6 -58.0314 7 -93.0501 8 -93.5129 9 -93.0139 10 -92.7454 11 -92.7340 12 -93.1913 13 -93.5870 14 -93.1577 15 -92.7951 16 -92.8945 17 -79.3531 18 -79.6869 19 -80.4193 20 -80.2393 21 -79.5126 22 -79.8407 23 -80.5110 24 -80.3011 25 -71.9253 26 -72.1767 27 -72.1972 28 -71.9463 29 -72.4342 30 -72.2493 31 -41.6885 32 -41.5949 33 -43.3987 34 -41.2011 35 -41.1563 36 -41.2619 37 -41.7578 38 -41.7922 39 -41.7270 40 -44.7449 41 -44.6829 42 -39.7186 43 -39.6943 44 -39.6608 45 -39.7247 46 -39.6865 47 -39.7706 48 -42.8731 49 -42.8943 50 -42.8755 51 -42.9207 52 -41.7849 53 -41.6945 54 -43.5462 55 -41.3920 56 -41.3212 57 -41.4664 58 -41.8248 59 -41.8559 60 -41.8053 61 -44.8361 62 -44.7374 63 -39.9221 64 -39.8947 65 -39.8265 66 -39.8160 67 -39.7973 68 -39.8694 69 -43.1323 70 -43.1290 71 -42.9723 72 -42.9985 E-fermi : -5.1367 XC(G=0): -1.0364 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0713 2.00000 2 -24.9971 2.00000 3 -24.5180 2.00000 4 -24.4430 2.00000 5 -24.1764 2.00000 6 -24.0431 2.00000 7 -23.6677 2.00000 8 -23.5111 2.00000 9 -20.6324 2.00000 10 -20.4618 2.00000 11 -20.3836 2.00000 12 -20.2734 2.00000 13 -19.5761 2.00000 14 -19.4901 2.00000 15 -17.3071 2.00000 16 -17.2182 2.00000 17 -16.8140 2.00000 18 -16.6873 2.00000 19 -16.4094 2.00000 20 -16.2600 2.00000 21 -13.7302 2.00000 22 -13.5786 2.00000 23 -13.3890 2.00000 24 -13.2073 2.00000 25 -12.8218 2.00000 26 -12.7654 2.00000 27 -12.5699 2.00000 28 -12.4997 2.00000 29 -12.2760 2.00000 30 -12.1116 2.00000 31 -11.7374 2.00000 32 -11.5939 2.00000 33 -11.5296 2.00000 34 -11.3873 2.00000 35 -11.3084 2.00000 36 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-5.8569 2.00000 89 -5.5753 2.00816 90 -5.3488 2.06066 91 -5.3089 2.00804 92 -5.2777 1.92314 93 -0.8430 -0.00000 94 -0.7563 -0.00000 95 -0.4085 -0.00000 96 -0.3243 -0.00000 97 -0.2023 -0.00000 98 -0.1177 -0.00000 99 -0.0540 -0.00000 100 -0.0284 -0.00000 101 0.1539 -0.00000 102 0.2310 0.00000 103 0.2811 0.00000 104 0.3514 0.00000 105 0.3809 0.00000 106 0.4022 0.00000 107 0.5008 0.00000 108 0.5182 0.00000 109 0.5488 0.00000 110 0.6098 0.00000 111 0.6412 0.00000 112 0.6566 0.00000 113 0.6779 0.00000 114 0.7082 0.00000 115 0.7579 0.00000 116 0.7669 0.00000 117 0.8054 0.00000 118 0.8150 0.00000 119 0.8270 0.00000 120 0.8520 0.00000 121 0.9063 0.00000 122 0.9202 0.00000 123 0.9243 0.00000 124 1.0468 0.00000 125 1.0552 0.00000 126 1.0778 0.00000 127 1.0944 0.00000 128 1.1137 0.00000 129 1.1503 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 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.536 17.998 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434 -0.004 -0.005 8.445 -0.003 0.005 -18.661 0.005 -0.009 -0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003 0.003 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639 total augmentation occupancy for first ion, spin component: 1 7.246 -3.069 0.101 0.202 -0.035 0.015 0.031 -0.006 -3.069 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -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 5044.36827 3707.12680 5242.12055 607.69833 -452.73168 1368.55044 Hartree 7037.57171 5837.98009 7475.28615 508.39049 -379.18297 1321.74913 E(xc) -723.84088 -724.07184 -723.89498 0.27926 -0.29681 -0.09825 Local -14073.80101-11534.55045-14683.99473 -1107.78238 810.05629 -2692.12800 n-local -65.31618 -63.07312 -64.48062 0.00075 -0.30232 -1.26286 augment 10.97590 10.22447 10.05716 -0.36743 1.47803 -0.03860 Kinetic 2746.25889 2742.57168 2721.07279 -7.86082 20.99120 3.60408 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0205553 -11.0296148 -11.0709332 0.3582051 0.0117509 0.3759448 in kB -1.9618760 -1.9634888 -1.9708442 0.0637676 0.0020919 0.0669256 external PRESSURE = -1.9654030 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 ----------------------------------------------------------------------------------------------- 0.949E+02 -.311E+02 -.107E+03 -.937E+02 0.297E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 0.546E-04 -.236E-04 0.348E-04 0.537E+02 0.182E+03 0.274E+02 -.534E+02 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-.277E+02 -.579E+02 -.551E+02 0.290E+02 0.648E+02 0.568E+02 -.133E+01 -.687E+01 -.170E+01 -.771E-05 -.123E-04 0.151E-04 -.751E+02 0.569E+02 -.449E+02 0.808E+02 -.610E+02 0.464E+02 -.566E+01 0.412E+01 -.151E+01 -.165E-04 0.263E-04 0.119E-04 -.698E+02 0.113E+02 0.646E+02 0.750E+02 -.981E+01 -.694E+02 -.514E+01 -.154E+01 0.477E+01 0.167E-03 0.789E-04 -.135E-03 -.347E+02 0.830E+02 -.332E+02 0.366E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.608E-04 -.139E-03 0.154E-03 ----------------------------------------------------------------------------------------------- 0.392E+02 -.588E+02 -.328E+02 0.263E-12 0.298E-12 0.220E-12 -.392E+02 0.587E+02 0.328E+02 0.236E-03 0.160E-02 0.356E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15221 10.57515 4.64718 0.007280 -0.001556 0.003605 7.71161 7.97166 3.91573 -0.009524 -0.009302 0.003281 3.80522 9.14935 3.16661 -0.003691 0.002511 -0.000956 19.65316 12.74218 7.54196 0.009237 -0.003003 -0.002805 16.75665 11.58839 7.56288 0.003588 -0.010078 0.012583 18.15487 15.48494 7.54123 0.000342 0.001574 -0.000375 7.77028 9.83519 4.02138 0.016951 -0.007985 0.008338 4.75080 10.74388 3.43294 0.010243 0.004921 0.002445 10.51504 10.81859 5.16175 0.038957 0.009935 0.010496 13.18941 9.52772 5.17173 -0.009783 0.022254 -0.005841 10.94686 8.47677 7.02776 0.002117 0.026368 0.013835 18.46864 11.46504 6.82483 -0.008604 0.034621 -0.007737 19.58128 14.47484 6.86946 0.016729 0.027346 0.012781 19.37954 8.41398 6.77095 -0.058518 -0.027915 -0.087257 17.43233 6.38649 5.71402 0.042779 -0.140715 -0.091269 17.27906 7.30293 8.64078 -0.206305 -0.089884 -0.407270 8.14799 10.49532 2.55383 0.004005 0.001788 -0.018037 8.97187 10.23954 5.08420 -0.053251 -0.012553 -0.012096 5.48552 11.25888 2.01792 -0.004193 -0.004439 0.004156 3.69159 11.96734 3.83789 0.001921 -0.000749 0.000542 18.39705 11.63176 5.18016 -0.001813 0.006071 0.008829 19.06128 9.97120 7.18809 0.013782 -0.014955 0.024501 19.45274 14.26015 5.21258 -0.005556 -0.010837 -0.006184 21.00996 15.30363 7.10319 -0.008983 0.011095 0.009652 11.55753 9.56116 5.78628 0.009206 -0.007101 0.002693 10.07127 9.23124 8.30919 -0.011618 -0.006366 -0.004003 13.84881 11.12171 5.26376 -0.007296 0.007833 0.011119 18.01901 7.36796 7.03804 0.030827 0.104545 0.277871 18.33307 7.67814 9.93820 0.256520 0.062538 0.182337 18.48083 5.12951 5.15241 -0.061756 0.072214 -0.013155 5.80458 10.00208 5.52422 -0.000231 0.008209 -0.000466 6.38891 11.59171 5.00937 -0.004940 -0.001136 -0.002245 7.38367 10.89902 2.09141 0.001035 -0.003531 0.002221 7.55689 7.51032 4.90233 -0.004935 -0.002725 0.011088 8.66278 7.59005 3.51463 0.005147 0.002081 -0.002547 6.90851 7.62955 3.24518 -0.002348 0.003842 -0.001690 3.01013 9.27420 2.41540 0.000579 -0.001376 0.001357 3.33895 8.79499 4.09945 -0.004001 -0.000870 -0.001750 4.47786 8.35353 2.81234 -0.004549 0.000060 0.001018 4.93124 11.72268 1.37086 -0.009266 0.005662 -0.006428 2.84018 11.71926 4.22840 -0.006193 -0.003206 0.005027 11.00667 11.21880 3.81401 0.002034 0.005122 -0.003055 10.48085 11.99580 6.07739 -0.002929 0.001270 0.001752 13.90979 8.48063 5.96052 0.003032 -0.018011 0.003429 13.25310 9.18153 3.72030 -0.000313 -0.006994 -0.006256 10.00290 7.49423 6.42388 -0.006292 -0.012564 -0.006908 12.13059 7.79090 7.61694 0.002220 0.000437 -0.001748 9.12280 9.56161 8.14407 0.009866 -0.009470 -0.005633 10.55038 9.84079 8.96832 0.000620 0.003652 0.000734 14.53566 11.42184 4.57604 0.015321 -0.005359 -0.023094 14.02257 11.56730 6.16189 -0.012475 -0.008257 -0.004391 19.52984 12.77289 8.63813 0.001545 0.002889 0.004959 20.67578 12.36815 7.35521 0.001361 0.005224 -0.003469 18.76867 12.47790 4.85174 -0.007162 -0.010749 0.006918 16.75906 11.39042 8.64538 0.002284 0.007056 -0.000365 16.09681 10.84809 7.08520 0.002905 -0.002445 0.009157 16.32244 12.58687 7.39787 0.002016 -0.004477 0.002846 18.13205 16.49315 7.09931 0.002440 -0.000730 0.003151 18.21602 15.59551 8.63546 0.001720 0.003270 -0.004502 17.19302 15.00188 7.31301 -0.007641 -0.000278 0.001889 19.69433 15.00745 4.64309 0.003401 0.005245 -0.003688 21.02099 16.00384 7.77383 -0.003417 -0.015543 -0.016197 19.72347 8.31191 5.31841 0.010510 0.007151 0.020886 20.55330 8.00604 7.59210 0.025811 -0.002761 0.029656 16.17916 5.74721 6.20654 -0.012762 0.005476 0.012774 17.18657 7.24239 4.52097 -0.001438 0.017968 -0.013847 16.16059 8.28991 8.73372 0.030226 -0.019447 0.021482 16.76267 5.91275 8.81511 0.023258 0.022345 0.021554 18.53041 8.64967 10.16697 -0.025035 -0.006616 0.006627 19.14459 7.09699 10.14069 -0.044350 0.009629 -0.001576 19.21940 5.35272 4.48910 -0.006723 -0.008770 0.007502 18.76669 4.37487 5.77138 0.006078 -0.019448 0.001749 ----------------------------------------------------------------------------------- total drift: -0.015057 -0.020620 0.015562 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5114125712 eV energy without entropy= -383.5510239782 energy(sigma->0) = -383.52461637 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.962 0.266 1.905 10 0.678 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.982 0.237 1.898 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.195 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.236 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.239 0.014 3.216 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 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 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 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 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 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 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 0.166 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 697.384 User time (sec): 623.330 System time (sec): 74.054 Elapsed time (sec): 699.461 Maximum memory used (kb): 1305224. Average memory used (kb): N/A Minor page faults: 394001 Major page faults: 0 Voluntary context switches: 13663