iterations/neb0_image02_iter5_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status: finishedvasp.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 00:23:14 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.364 0.446 0.568- 35 1.10 36 1.10 34 1.10 7 1.87 3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74 10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.652 0.481 0.461- 63 1.49 64 1.49 22 1.65 28 1.73 15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.613 0.616 0.409- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.335 0.582 0.608- 33 0.98 7 1.65 18 0.279 0.500 0.525- 9 1.64 7 1.65 19 0.408 0.642 0.513- 40 0.97 8 1.68 20 0.407 0.648 0.330- 41 0.97 8 1.66 21 0.615 0.312 0.495- 54 0.98 12 1.66 22 0.609 0.436 0.432- 14 1.65 12 1.65 23 0.590 0.200 0.386- 61 0.97 13 1.68 24 0.605 0.202 0.212- 62 0.97 13 1.67 25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76 26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72 27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73 28 0.637 0.562 0.487- 14 1.73 16 1.75 15 1.76 29 0.624 0.597 0.299- 70 1.02 69 1.02 16 1.73 30 0.696 0.609 0.634- 71 1.02 72 1.02 15 1.72 31 0.351 0.515 0.372- 1 1.10 32 0.326 0.592 0.400- 1 1.10 33 0.359 0.614 0.595- 17 0.98 34 0.360 0.405 0.520- 2 1.10 35 0.351 0.428 0.633- 2 1.10 36 0.399 0.457 0.577- 2 1.10 37 0.487 0.567 0.411- 3 1.10 38 0.454 0.509 0.350- 3 1.10 39 0.456 0.505 0.469- 3 1.10 40 0.433 0.671 0.523- 19 0.97 41 0.435 0.657 0.301- 20 0.97 42 0.221 0.551 0.634- 9 1.49 43 0.201 0.532 0.478- 9 1.49 44 0.158 0.351 0.687- 10 1.49 45 0.194 0.447 0.761- 10 1.49 46 0.269 0.335 0.548- 11 1.49 47 0.190 0.304 0.543- 11 1.49 48 0.250 0.393 0.382- 26 1.02 49 0.196 0.380 0.375- 26 1.02 50 0.123 0.519 0.695- 27 1.02 51 0.101 0.465 0.622- 27 1.02 52 0.571 0.359 0.264- 4 1.10 53 0.626 0.333 0.290- 4 1.10 54 0.613 0.265 0.477- 21 0.98 55 0.508 0.403 0.419- 5 1.10 56 0.526 0.391 0.531- 5 1.10 57 0.510 0.321 0.466- 5 1.10 58 0.505 0.175 0.264- 6 1.10 59 0.505 0.252 0.205- 6 1.10 60 0.494 0.251 0.321- 6 1.10 61 0.593 0.152 0.384- 23 0.97 62 0.591 0.197 0.153- 24 0.97 63 0.674 0.452 0.541- 14 1.49 64 0.684 0.481 0.384- 14 1.49 65 0.616 0.652 0.605- 15 1.49 66 0.627 0.537 0.660- 15 1.49 67 0.563 0.615 0.416- 16 1.49 68 0.630 0.685 0.427- 16 1.49 69 0.608 0.558 0.269- 29 1.02 70 0.656 0.600 0.275- 29 1.02 71 0.718 0.572 0.652- 30 1.02 72 0.713 0.649 0.607- 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) 0.351114110 0.555093910 0.421889200 0.363709190 0.446107290 0.568345390 0.455426560 0.539603770 0.411427370 0.590857560 0.327587560 0.309987230 0.526829980 0.369853860 0.463598250 0.514008110 0.227883410 0.268423280 0.332022860 0.522068860 0.532962100 0.406320340 0.597203730 0.417718250 0.226796700 0.505663070 0.555635840 0.171131570 0.422665190 0.678882740 0.222771800 0.356987890 0.523066010 0.586071750 0.361089440 0.426956100 0.574905060 0.238504140 0.292045940 0.652465110 0.481001580 0.460693990 0.643384210 0.589750980 0.598165360 0.613013380 0.615776480 0.408664050 0.335319660 0.582346400 0.608209540 0.279166820 0.500092340 0.525000640 0.407952070 0.641624350 0.512789340 0.406669180 0.648099660 0.329917540 0.614703970 0.312067100 0.494984870 0.608732580 0.436193340 0.431970630 0.590182120 0.199852370 0.386337040 0.604626770 0.201513290 0.212184320 0.207174690 0.426992280 0.587051220 0.223992240 0.369322850 0.409494540 0.123622780 0.470963320 0.671733430 0.636920050 0.562095700 0.487457380 0.624105560 0.596661160 0.298592840 0.696183410 0.609466490 0.634187420 0.350657350 0.514652120 0.371859690 0.326175310 0.592246640 0.399893080 0.359097030 0.614489130 0.595155960 0.360380830 0.405115850 0.519845210 0.351028800 0.428056540 0.632845160 0.399417780 0.457092110 0.576634470 0.487199550 0.567251380 0.410657180 0.453992270 0.509012080 0.350457340 0.456383510 0.505437730 0.468865420 0.433197470 0.670932510 0.523087780 0.435011390 0.656898750 0.301139690 0.221034110 0.551355970 0.633625800 0.201298040 0.532258030 0.477911570 0.158245390 0.350933140 0.687035910 0.194171200 0.446976780 0.760802430 0.268699980 0.335283270 0.548018260 0.189640720 0.303557880 0.543393650 0.250422270 0.393341810 0.381559960 0.195518300 0.380009340 0.375498710 0.123432360 0.518554430 0.695494210 0.100954240 0.465029330 0.621952670 0.571438040 0.359345390 0.264026150 0.626184590 0.332719110 0.290386340 0.613155490 0.264937330 0.477496290 0.507703980 0.402824460 0.419026880 0.525605960 0.391321980 0.531106240 0.510036170 0.320938090 0.465964250 0.504669480 0.174774790 0.263776100 0.504768250 0.252058960 0.205061080 0.493582440 0.250801160 0.321158340 0.592853170 0.151511900 0.384087680 0.591413240 0.197483760 0.153452400 0.674461880 0.452218990 0.541266510 0.684180020 0.480607000 0.383980560 0.615920190 0.651905690 0.604786550 0.627068120 0.536732400 0.659989760 0.563345570 0.614864410 0.416367410 0.630012700 0.684543040 0.426861770 0.607782540 0.557954070 0.269070500 0.655778620 0.600032200 0.274786680 0.717573770 0.572354010 0.652195370 0.713159660 0.648580960 0.607133490 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) 0.35111411 0.55509391 0.42188920 0.36370919 0.44610729 0.56834539 0.45542656 0.53960377 0.41142737 0.59085756 0.32758756 0.30998723 0.52682998 0.36985386 0.46359825 0.51400811 0.22788341 0.26842328 0.33202286 0.52206886 0.53296210 0.40632034 0.59720373 0.41771825 0.22679670 0.50566307 0.55563584 0.17113157 0.42266519 0.67888274 0.22277180 0.35698789 0.52306601 0.58607175 0.36108944 0.42695610 0.57490506 0.23850414 0.29204594 0.65246511 0.48100158 0.46069399 0.64338421 0.58975098 0.59816536 0.61301338 0.61577648 0.40866405 0.33531966 0.58234640 0.60820954 0.27916682 0.50009234 0.52500064 0.40795207 0.64162435 0.51278934 0.40666918 0.64809966 0.32991754 0.61470397 0.31206710 0.49498487 0.60873258 0.43619334 0.43197063 0.59018212 0.19985237 0.38633704 0.60462677 0.20151329 0.21218432 0.20717469 0.42699228 0.58705122 0.22399224 0.36932285 0.40949454 0.12362278 0.47096332 0.67173343 0.63692005 0.56209570 0.48745738 0.62410556 0.59666116 0.29859284 0.69618341 0.60946649 0.63418742 0.35065735 0.51465212 0.37185969 0.32617531 0.59224664 0.39989308 0.35909703 0.61448913 0.59515596 0.36038083 0.40511585 0.51984521 0.35102880 0.42805654 0.63284516 0.39941778 0.45709211 0.57663447 0.48719955 0.56725138 0.41065718 0.45399227 0.50901208 0.35045734 0.45638351 0.50543773 0.46886542 0.43319747 0.67093251 0.52308778 0.43501139 0.65689875 0.30113969 0.22103411 0.55135597 0.63362580 0.20129804 0.53225803 0.47791157 0.15824539 0.35093314 0.68703591 0.19417120 0.44697678 0.76080243 0.26869998 0.33528327 0.54801826 0.18964072 0.30355788 0.54339365 0.25042227 0.39334181 0.38155996 0.19551830 0.38000934 0.37549871 0.12343236 0.51855443 0.69549421 0.10095424 0.46502933 0.62195267 0.57143804 0.35934539 0.26402615 0.62618459 0.33271911 0.29038634 0.61315549 0.26493733 0.47749629 0.50770398 0.40282446 0.41902688 0.52560596 0.39132198 0.53110624 0.51003617 0.32093809 0.46596425 0.50466948 0.17477479 0.26377610 0.50476825 0.25205896 0.20506108 0.49358244 0.25080116 0.32115834 0.59285317 0.15151190 0.38408768 0.59141324 0.19748376 0.15345240 0.67446188 0.45221899 0.54126651 0.68418002 0.48060700 0.38398056 0.61592019 0.65190569 0.60478655 0.62706812 0.53673240 0.65998976 0.56334557 0.61486441 0.41636741 0.63001270 0.68454304 0.42686177 0.60778254 0.55795407 0.26907050 0.65577862 0.60003220 0.27478668 0.71757377 0.57235401 0.65219537 0.71315966 0.64858096 0.60713349 position of ions in cartesian coordinates (Angst): 10.53342330 11.10187820 6.32833800 10.91127570 8.92214580 8.52518085 13.66279680 10.79207540 6.17141055 17.72572680 6.55175120 4.64980845 15.80489940 7.39707720 6.95397375 15.42024330 4.55766820 4.02634920 9.96068580 10.44137720 7.99443150 12.18961020 11.94407460 6.26577375 6.80390100 10.11326140 8.33453760 5.13394710 8.45330380 10.18324110 6.68315400 7.13975780 7.84599015 17.58215250 7.22178880 6.40434150 17.24715180 4.77008280 4.38068910 19.57395330 9.62003160 6.91040985 19.30152630 11.79501960 8.97248040 18.39040140 12.31552960 6.12996075 10.05958980 11.64692800 9.12314310 8.37500460 10.00184680 7.87500960 12.23856210 12.83248700 7.69184010 12.20007540 12.96199320 4.94876310 18.44111910 6.24134200 7.42477305 18.26197740 8.72386680 6.47955945 17.70546360 3.99704740 5.79505560 18.13880310 4.03026580 3.18276480 6.21524070 8.53984560 8.80576830 6.71976720 7.38645700 6.14241810 3.70868340 9.41926640 10.07600145 19.10760150 11.24191400 7.31186070 18.72316680 11.93322320 4.47889260 20.88550230 12.18932980 9.51281130 10.51972050 10.29304240 5.57789535 9.78525930 11.84493280 5.99839620 10.77291090 12.28978260 8.92733940 10.81142490 8.10231700 7.79767815 10.53086400 8.56113080 9.49267740 11.98253340 9.14184220 8.64951705 14.61598650 11.34502760 6.15985770 13.61976810 10.18024160 5.25686010 13.69150530 10.10875460 7.03298130 12.99592410 13.41865020 7.84631670 13.05034170 13.13797500 4.51709535 6.63102330 11.02711940 9.50438700 6.03894120 10.64516060 7.16867355 4.74736170 7.01866280 10.30553865 5.82513600 8.93953560 11.41203645 8.06099940 6.70566540 8.22027390 5.68922160 6.07115760 8.15090475 7.51266810 7.86683620 5.72339940 5.86554900 7.60018680 5.63248065 3.70297080 10.37108860 10.43241315 3.02862720 9.30058660 9.32929005 17.14314120 7.18690780 3.96039225 18.78553770 6.65438220 4.35579510 18.39466470 5.29874660 7.16244435 15.23111940 8.05648920 6.28540320 15.76817880 7.82643960 7.96659360 15.30108510 6.41876180 6.98946375 15.14008440 3.49549580 3.95664150 15.14304750 5.04117920 3.07591620 14.80747320 5.01602320 4.81737510 17.78559510 3.03023800 5.76131520 17.74239720 3.94967520 2.30178600 20.23385640 9.04437980 8.11899765 20.52540060 9.61214000 5.75970840 18.47760570 13.03811380 9.07179825 18.81204360 10.73464800 9.89984640 16.90036710 12.29728820 6.24551115 18.90038100 13.69086080 6.40292655 18.23347620 11.15908140 4.03605750 19.67335860 12.00064400 4.12180020 21.52721310 11.44708020 9.78293055 21.39478980 12.97161920 9.10700235 -------------------------------------------------------------------------------------------------------- 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 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2397 Maximum index for augmentation-charges 4250 (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 : 306 total energy-change (2. order) : 0.1617859E+04 (-0.4227178E+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 = 14451.01893752 -Hartree energ DENC = -19969.59238636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63494840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03036650 eigenvalues EBANDS = -933.02246213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1617.85862312 eV energy without entropy = 1617.88898962 energy(sigma->0) = 1617.86874529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321154E+04 (-0.1243845E+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 = 14451.01893752 -Hartree energ DENC = -19969.59238636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63494840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04698858 eigenvalues EBANDS = -2254.25411168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.70432865 eV energy without entropy = 296.65734007 energy(sigma->0) = 296.68866579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6547441E+03 (-0.6510350E+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 = 14451.01893752 -Hartree energ DENC = -19969.59238636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63494840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01962519 eigenvalues EBANDS = -2908.97081821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.03974128 eV energy without entropy = -358.05936647 energy(sigma->0) = -358.04628301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7544099E+02 (-0.7512762E+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 = 14451.01893752 -Hartree energ DENC = -19969.59238636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63494840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03034313 eigenvalues EBANDS = -2984.42253010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48073523 eV energy without entropy = -433.51107835 energy(sigma->0) = -433.49084960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1711086E+01 (-0.1708379E+01) number of electron 183.9999972 magnetization augmentation part 8.2936867 magnetization Broyden mixing: rms(total) = 0.42653E+01 rms(broyden)= 0.42627E+01 rms(prec ) = 0.44256E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -19969.59238636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63494840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03058343 eigenvalues EBANDS = -2986.13385597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19182080 eV energy without entropy = -435.22240422 energy(sigma->0) = -435.20201527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4606732E+02 (-0.1503458E+02) number of electron 183.9999977 magnetization augmentation part 6.3960744 magnetization Broyden mixing: rms(total) = 0.20822E+01 rms(broyden)= 0.20814E+01 rms(prec ) = 0.21201E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20396.41184510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98086110 PAW double counting = 10126.65815086 -9981.17413912 entropy T*S EENTRO = 0.04343518 eigenvalues EBANDS = -2533.48160974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12450371 eV energy without entropy = -389.16793889 energy(sigma->0) = -389.13898210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3517424E+01 (-0.1244148E+01) number of electron 183.9999976 magnetization augmentation part 6.1014248 magnetization Broyden mixing: rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01 rms(prec ) = 0.10670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20536.69502131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20266385 PAW double counting = 15030.84368217 -14886.07955968 entropy T*S EENTRO = 0.04475352 eigenvalues EBANDS = -2397.18424184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60708018 eV energy without entropy = -385.65183370 energy(sigma->0) = -385.62199802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1447935E+01 (-0.2440736E+00) number of electron 183.9999975 magnetization augmentation part 6.1980465 magnetization Broyden mixing: rms(total) = 0.43087E+00 rms(broyden)= 0.43080E+00 rms(prec ) = 0.44961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.2645 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20607.39397655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.20222619 PAW double counting = 17253.68211561 -17109.12674931 entropy T*S EENTRO = 0.02981403 eigenvalues EBANDS = -2328.81321850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15914541 eV energy without entropy = -384.18895944 energy(sigma->0) = -384.16908342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5511320E+00 (-0.9961435E-01) number of electron 183.9999975 magnetization augmentation part 6.1686752 magnetization Broyden mixing: rms(total) = 0.10987E+00 rms(broyden)= 0.10971E+00 rms(prec ) = 0.12952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 2.3022 1.1237 0.9737 0.9737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20687.91564258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38360683 PAW double counting = 18922.75307537 -18778.49878489 entropy T*S EENTRO = 0.02044999 eigenvalues EBANDS = -2251.61136123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60801339 eV energy without entropy = -383.62846338 energy(sigma->0) = -383.61483006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.7467089E-01 (-0.1457214E-01) number of electron 183.9999975 magnetization augmentation part 6.1585560 magnetization Broyden mixing: rms(total) = 0.77621E-01 rms(broyden)= 0.77502E-01 rms(prec ) = 0.93566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 2.2397 1.3814 1.0312 1.0312 0.6684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20706.10587343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92316377 PAW double counting = 19009.42829358 -18865.14099946 entropy T*S EENTRO = 0.04319292 eigenvalues EBANDS = -2233.94176299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53334250 eV energy without entropy = -383.57653543 energy(sigma->0) = -383.54774014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2359615E-01 (-0.3627916E-02) number of electron 183.9999975 magnetization augmentation part 6.1550900 magnetization Broyden mixing: rms(total) = 0.53938E-01 rms(broyden)= 0.53885E-01 rms(prec ) = 0.69573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.0797 2.0797 1.1871 1.1871 0.9836 0.6099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20719.03665461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16889642 PAW double counting = 18993.82887897 -18849.48527954 entropy T*S EENTRO = 0.04523910 eigenvalues EBANDS = -2221.29146981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50974635 eV energy without entropy = -383.55498545 energy(sigma->0) = -383.52482605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1445022E-01 (-0.1198561E-01) number of electron 183.9999975 magnetization augmentation part 6.1547587 magnetization Broyden mixing: rms(total) = 0.54450E-01 rms(broyden)= 0.54309E-01 rms(prec ) = 0.65384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 2.2371 2.2371 1.1704 1.1704 0.9044 0.9044 0.4475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20739.88184981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56822667 PAW double counting = 18985.39829558 -18840.98368657 entropy T*S EENTRO = 0.04548547 eigenvalues EBANDS = -2200.90241058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49529613 eV energy without entropy = -383.54078160 energy(sigma->0) = -383.51045795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.9599990E-02 (-0.1917489E-02) number of electron 183.9999975 magnetization augmentation part 6.1526128 magnetization Broyden mixing: rms(total) = 0.36562E-01 rms(broyden)= 0.36519E-01 rms(prec ) = 0.46679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 2.2587 2.2587 1.2130 1.2130 1.0377 0.6177 0.5970 0.5970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20748.31253080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72164954 PAW double counting = 18983.11937824 -18838.69084558 entropy T*S EENTRO = 0.04796737 eigenvalues EBANDS = -2192.63195803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48569614 eV energy without entropy = -383.53366351 energy(sigma->0) = -383.50168526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2750520E-02 (-0.2859034E-02) number of electron 183.9999975 magnetization augmentation part 6.1507384 magnetization Broyden mixing: rms(total) = 0.35676E-01 rms(broyden)= 0.35481E-01 rms(prec ) = 0.43702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 2.7248 2.7248 1.0885 1.0885 1.0011 1.0011 0.8316 0.4346 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20753.60050726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79613371 PAW double counting = 18976.01208124 -18831.57457689 entropy T*S EENTRO = 0.04813339 eigenvalues EBANDS = -2187.43035396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48844666 eV energy without entropy = -383.53658005 energy(sigma->0) = -383.50449112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.4590750E-03 (-0.1114988E-02) number of electron 183.9999975 magnetization augmentation part 6.1503550 magnetization Broyden mixing: rms(total) = 0.17440E-01 rms(broyden)= 0.17417E-01 rms(prec ) = 0.23855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 3.1155 2.5184 1.1083 1.1083 1.1071 1.0973 1.0973 0.7457 0.4385 0.4385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20764.92529115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95042115 PAW double counting = 18950.35525456 -18805.88836715 entropy T*S EENTRO = 0.04938553 eigenvalues EBANDS = -2176.29095178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48890573 eV energy without entropy = -383.53829126 energy(sigma->0) = -383.50536758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9277104E-02 (-0.6615206E-03) number of electron 183.9999975 magnetization augmentation part 6.1484068 magnetization Broyden mixing: rms(total) = 0.11750E-01 rms(broyden)= 0.11706E-01 rms(prec ) = 0.17134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 3.5375 2.4457 1.9048 1.0239 1.0239 1.1062 1.0556 1.0556 0.6524 0.4370 0.4370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20772.00179495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03433698 PAW double counting = 18946.42913860 -18801.96275150 entropy T*S EENTRO = 0.05132863 eigenvalues EBANDS = -2169.30908371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49818284 eV energy without entropy = -383.54951146 energy(sigma->0) = -383.51529238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1392339E-01 (-0.5035069E-03) number of electron 183.9999975 magnetization augmentation part 6.1480688 magnetization Broyden mixing: rms(total) = 0.22523E-01 rms(broyden)= 0.22457E-01 rms(prec ) = 0.25962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 3.8177 2.4597 1.8260 0.9804 0.9804 1.1206 1.1206 0.8469 0.8469 0.5202 0.4385 0.4385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20779.86201485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08325452 PAW double counting = 18934.30738957 -18789.83774000 entropy T*S EENTRO = 0.05120147 eigenvalues EBANDS = -2161.51484006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51210623 eV energy without entropy = -383.56330770 energy(sigma->0) = -383.52917339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1573753E-02 (-0.2364348E-03) number of electron 183.9999975 magnetization augmentation part 6.1485179 magnetization Broyden mixing: rms(total) = 0.87956E-02 rms(broyden)= 0.87370E-02 rms(prec ) = 0.11095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 4.1640 2.4535 1.9596 0.9732 0.9732 1.1621 1.1621 0.8995 0.8664 0.8664 0.4300 0.4300 0.4250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20781.66194924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09632389 PAW double counting = 18930.71246697 -18786.24017647 entropy T*S EENTRO = 0.05189673 eigenvalues EBANDS = -2159.73288497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51367998 eV energy without entropy = -383.56557672 energy(sigma->0) = -383.53097889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.5514967E-02 (-0.1017828E-03) number of electron 183.9999975 magnetization augmentation part 6.1481470 magnetization Broyden mixing: rms(total) = 0.79711E-02 rms(broyden)= 0.79617E-02 rms(prec ) = 0.99390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 4.9827 2.5068 2.2574 1.2340 1.2340 1.1015 1.1015 1.0752 0.8339 0.8339 0.8279 0.4288 0.4288 0.4460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20784.16279627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11046957 PAW double counting = 18930.41152172 -18785.93815005 entropy T*S EENTRO = 0.05159791 eigenvalues EBANDS = -2157.25248093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51919495 eV energy without entropy = -383.57079286 energy(sigma->0) = -383.53639425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8366511E-02 (-0.1012140E-03) number of electron 183.9999975 magnetization augmentation part 6.1481274 magnetization Broyden mixing: rms(total) = 0.59706E-02 rms(broyden)= 0.59219E-02 rms(prec ) = 0.71617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3892 5.5123 2.6148 2.3445 1.3814 1.2224 1.2224 1.0640 1.0640 0.8554 0.8554 0.7083 0.7083 0.4284 0.4284 0.4274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20787.11586480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11536126 PAW double counting = 18930.67193169 -18786.19655885 entropy T*S EENTRO = 0.05209456 eigenvalues EBANDS = -2154.31516843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52756146 eV energy without entropy = -383.57965602 energy(sigma->0) = -383.54492631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4487761E-02 (-0.4083530E-04) number of electron 183.9999975 magnetization augmentation part 6.1482165 magnetization Broyden mixing: rms(total) = 0.44538E-02 rms(broyden)= 0.44298E-02 rms(prec ) = 0.53740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 6.3308 2.9653 2.4111 1.9071 1.1908 1.1908 1.0418 1.0418 0.9947 0.9947 0.7900 0.7900 0.6844 0.4286 0.4286 0.4195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20788.24567327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11238927 PAW double counting = 18931.37648356 -18786.90038162 entropy T*S EENTRO = 0.05152404 eigenvalues EBANDS = -2153.18703431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53204922 eV energy without entropy = -383.58357326 energy(sigma->0) = -383.54922390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5815881E-02 (-0.4120106E-04) number of electron 183.9999975 magnetization augmentation part 6.1484350 magnetization Broyden mixing: rms(total) = 0.22919E-02 rms(broyden)= 0.22823E-02 rms(prec ) = 0.27155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 6.8928 3.2272 2.4122 1.5517 1.5517 1.2115 1.2115 0.9052 0.9052 0.9979 0.9979 0.8936 0.7038 0.7038 0.4283 0.4283 0.4221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.15273589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10366620 PAW double counting = 18933.90616698 -18789.42954913 entropy T*S EENTRO = 0.05161081 eigenvalues EBANDS = -2152.27766718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53786510 eV energy without entropy = -383.58947591 energy(sigma->0) = -383.55506871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1945782E-02 (-0.9243347E-05) number of electron 183.9999975 magnetization augmentation part 6.1482810 magnetization Broyden mixing: rms(total) = 0.22033E-02 rms(broyden)= 0.22026E-02 rms(prec ) = 0.25742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 7.1610 3.5048 2.1628 2.1628 1.7735 1.3046 1.1692 1.1692 0.9924 0.9924 0.8896 0.8896 0.7235 0.7235 0.7076 0.4286 0.4286 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.55756274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10314624 PAW double counting = 18934.58764188 -18790.11122115 entropy T*S EENTRO = 0.05154929 eigenvalues EBANDS = -2151.87400751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53981089 eV energy without entropy = -383.59136017 energy(sigma->0) = -383.55699398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1963305E-02 (-0.1596651E-04) number of electron 183.9999975 magnetization augmentation part 6.1481463 magnetization Broyden mixing: rms(total) = 0.10507E-02 rms(broyden)= 0.10444E-02 rms(prec ) = 0.12674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 7.5339 3.8050 2.2571 2.2571 1.6312 1.3472 1.1415 1.1415 0.9842 0.9842 0.9683 0.9683 0.8905 0.7298 0.6917 0.6917 0.4286 0.4286 0.4203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.66279313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09934536 PAW double counting = 18934.82182744 -18790.34527130 entropy T*S EENTRO = 0.05170308 eigenvalues EBANDS = -2151.76722876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54177419 eV energy without entropy = -383.59347727 energy(sigma->0) = -383.55900855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.5936603E-03 (-0.2666293E-05) number of electron 183.9999975 magnetization augmentation part 6.1481080 magnetization Broyden mixing: rms(total) = 0.95474E-03 rms(broyden)= 0.95335E-03 rms(prec ) = 0.10918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 7.7726 4.1158 2.4022 2.4022 1.3285 1.3285 1.2190 1.2190 0.9782 0.9782 1.0466 1.0466 0.9862 0.7303 0.7303 0.6986 0.6986 0.4286 0.4286 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.75357788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09879966 PAW double counting = 18935.00513107 -18790.52871262 entropy T*S EENTRO = 0.05173908 eigenvalues EBANDS = -2151.67639027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54236785 eV energy without entropy = -383.59410693 energy(sigma->0) = -383.55961421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4245901E-03 (-0.1206204E-05) number of electron 183.9999975 magnetization augmentation part 6.1481188 magnetization Broyden mixing: rms(total) = 0.83023E-03 rms(broyden)= 0.82834E-03 rms(prec ) = 0.95413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6167 8.1272 4.5569 2.5709 2.5709 1.6670 1.6670 1.1681 1.1681 1.0424 1.0424 1.1657 1.1657 1.0204 0.7989 0.7989 0.7155 0.7155 0.7126 0.4286 0.4286 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.77156984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09761955 PAW double counting = 18935.08378026 -18790.60735178 entropy T*S EENTRO = 0.05175644 eigenvalues EBANDS = -2151.65767019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54279244 eV energy without entropy = -383.59454888 energy(sigma->0) = -383.56004459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.4869721E-03 (-0.2972255E-05) number of electron 183.9999975 magnetization augmentation part 6.1481796 magnetization Broyden mixing: rms(total) = 0.63433E-03 rms(broyden)= 0.63290E-03 rms(prec ) = 0.72473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6419 8.4843 5.0087 2.7860 2.5600 1.7094 1.7094 1.0956 1.0956 1.1897 1.1897 1.1026 1.1026 0.9626 0.9626 0.9608 0.7061 0.7061 0.7567 0.7567 0.4286 0.4286 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.81648891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09688383 PAW double counting = 18934.81510099 -18790.33856299 entropy T*S EENTRO = 0.05172208 eigenvalues EBANDS = -2151.61257753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54327941 eV energy without entropy = -383.59500149 energy(sigma->0) = -383.56052011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1531324E-03 (-0.5011167E-06) number of electron 183.9999975 magnetization augmentation part 6.1481529 magnetization Broyden mixing: rms(total) = 0.27334E-03 rms(broyden)= 0.26907E-03 rms(prec ) = 0.31527E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6424 8.5852 5.1321 2.9632 2.5316 1.9336 1.9336 1.1155 1.1155 1.1467 1.1467 0.9993 0.9993 1.1005 1.1005 0.9830 0.7802 0.7802 0.7148 0.7148 0.7203 0.4286 0.4286 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.83572825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09713802 PAW double counting = 18934.81162548 -18790.33521100 entropy T*S EENTRO = 0.05170489 eigenvalues EBANDS = -2151.59360479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54343255 eV energy without entropy = -383.59513743 energy(sigma->0) = -383.56066751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6271013E-04 (-0.2378031E-06) number of electron 183.9999975 magnetization augmentation part 6.1481439 magnetization Broyden mixing: rms(total) = 0.23760E-03 rms(broyden)= 0.23696E-03 rms(prec ) = 0.27891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6487 8.6851 5.4383 3.0409 2.5281 1.8732 1.8732 1.2190 1.2190 1.2259 1.2259 1.1554 1.1554 1.0291 1.0291 0.9381 0.9381 0.7155 0.7155 0.7473 0.7696 0.7696 0.4286 0.4286 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.83716816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09709466 PAW double counting = 18934.69812403 -18790.22169981 entropy T*S EENTRO = 0.05172075 eigenvalues EBANDS = -2151.59220984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54349526 eV energy without entropy = -383.59521601 energy(sigma->0) = -383.56073551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4681153E-04 (-0.1490786E-06) number of electron 183.9999975 magnetization augmentation part 6.1481321 magnetization Broyden mixing: rms(total) = 0.10692E-03 rms(broyden)= 0.10661E-03 rms(prec ) = 0.13561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6820 8.6904 5.8124 3.3009 2.4466 2.2977 1.8294 1.8294 1.1272 1.1272 1.1824 1.1824 1.2149 1.2149 1.0236 1.0236 0.8716 0.8716 0.7124 0.7124 0.8301 0.7349 0.7349 0.4286 0.4286 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.83964830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09705321 PAW double counting = 18934.69633952 -18790.21994946 entropy T*S EENTRO = 0.05172027 eigenvalues EBANDS = -2151.58970043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54354207 eV energy without entropy = -383.59526234 energy(sigma->0) = -383.56078216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4049035E-04 (-0.1606216E-06) number of electron 183.9999975 magnetization augmentation part 6.1481200 magnetization Broyden mixing: rms(total) = 0.17591E-03 rms(broyden)= 0.17555E-03 rms(prec ) = 0.18906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7121 8.8050 6.0446 3.8093 2.7322 2.4460 1.8069 1.8069 1.2197 1.2197 1.2131 1.2131 1.1837 1.1837 1.0399 1.0399 0.9334 0.9334 0.9299 0.7126 0.7126 0.7656 0.7656 0.7202 0.4286 0.4286 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.84282822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09717172 PAW double counting = 18934.70959862 -18790.23321603 entropy T*S EENTRO = 0.05171685 eigenvalues EBANDS = -2151.58666861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54358256 eV energy without entropy = -383.59529941 energy(sigma->0) = -383.56082151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1486444E-04 (-0.7209402E-07) number of electron 183.9999975 magnetization augmentation part 6.1481220 magnetization Broyden mixing: rms(total) = 0.12328E-03 rms(broyden)= 0.12303E-03 rms(prec ) = 0.14027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7011 8.8027 6.1719 3.8989 2.7055 2.4655 1.8937 1.8937 1.1963 1.1963 1.2666 1.2666 1.0550 1.0550 1.0745 1.0745 1.0779 1.0779 0.8822 0.8822 0.7139 0.7139 0.7638 0.7638 0.7602 0.4286 0.4286 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.84425796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09709069 PAW double counting = 18934.67589891 -18790.19948468 entropy T*S EENTRO = 0.05170554 eigenvalues EBANDS = -2151.58519304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54359742 eV energy without entropy = -383.59530296 energy(sigma->0) = -383.56083260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6306615E-05 (-0.4807773E-07) number of electron 183.9999975 magnetization augmentation part 6.1481220 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14451.01893752 -Hartree energ DENC = -20789.84121265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09699045 PAW double counting = 18934.66027776 -18790.18384407 entropy T*S EENTRO = 0.05170608 eigenvalues EBANDS = -2151.58816442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54360373 eV energy without entropy = -383.59530980 energy(sigma->0) = -383.56083909 -------------------------------------------------------------------------------------------------------- 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 -57.6051 2 -57.5310 3 -57.8929 4 -57.6727 5 -57.6028 6 -58.0171 7 -93.1813 8 -93.4633 9 -93.3284 10 -93.0532 11 -93.0042 12 -93.2099 13 -93.5790 14 -93.2269 15 -93.0397 16 -93.0251 17 -79.4846 18 -79.9439 19 -80.3987 20 -80.1480 21 -79.5362 22 -79.8635 23 -80.4953 24 -80.2733 25 -72.2310 26 -72.4054 27 -72.5517 28 -72.0717 29 -72.3603 30 -72.5365 31 -41.7092 32 -41.6310 33 -43.5400 34 -41.3437 35 -41.2905 36 -41.3719 37 -41.6813 38 -41.7105 39 -41.6602 40 -44.7534 41 -44.5698 42 -40.0840 43 -39.9832 44 -40.0485 45 -40.0477 46 -39.9530 47 -40.0328 48 -43.1092 49 -43.1260 50 -43.2419 51 -43.2558 52 -41.7968 53 -41.7025 54 -43.6144 55 -41.4284 56 -41.3724 57 -41.4445 58 -41.8011 59 -41.8528 60 -41.7850 61 -44.8065 62 -44.7055 63 -40.0223 64 -39.9406 65 -40.0872 66 -40.0488 67 -40.0256 68 -40.0208 69 -43.1032 70 -43.0924 71 -43.2228 72 -43.2335 E-fermi : -5.3993 XC(G=0): -1.0434 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0547 2.00000 2 -24.9102 2.00000 3 -24.4902 2.00000 4 -24.4031 2.00000 5 -24.2277 2.00000 6 -24.2192 2.00000 7 -23.6996 2.00000 8 -23.6915 2.00000 9 -20.7346 2.00000 10 -20.7146 2.00000 11 -20.5475 2.00000 12 -20.5269 2.00000 13 -19.7867 2.00000 14 -19.7205 2.00000 15 -17.3053 2.00000 16 -17.2077 2.00000 17 -16.8101 2.00000 18 -16.7257 2.00000 19 -16.4091 2.00000 20 -16.3489 2.00000 21 -13.7557 2.00000 22 -13.7051 2.00000 23 -13.4261 2.00000 24 -13.3375 2.00000 25 -13.0187 2.00000 26 -12.9351 2.00000 27 -12.5236 2.00000 28 -12.4107 2.00000 29 -12.3826 2.00000 30 -12.3629 2.00000 31 -11.7876 2.00000 32 -11.7775 2.00000 33 -11.6526 2.00000 34 -11.6256 2.00000 35 -11.5192 2.00000 36 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-6.0147 2.00012 89 -5.6248 2.06762 90 -5.6223 2.06663 91 -5.5590 1.97945 92 -5.5302 1.88613 93 -0.9108 -0.00000 94 -0.7211 -0.00000 95 -0.4994 -0.00000 96 -0.4790 -0.00000 97 -0.3081 -0.00000 98 -0.2718 -0.00000 99 -0.0979 -0.00000 100 -0.0500 0.00000 101 0.0587 0.00000 102 0.1968 0.00000 103 0.2311 0.00000 104 0.2556 0.00000 105 0.3008 0.00000 106 0.3530 0.00000 107 0.4025 0.00000 108 0.4227 0.00000 109 0.4795 0.00000 110 0.4947 0.00000 111 0.5200 0.00000 112 0.5837 0.00000 113 0.5979 0.00000 114 0.6720 0.00000 115 0.7018 0.00000 116 0.7115 0.00000 117 0.7347 0.00000 118 0.7827 0.00000 119 0.8064 0.00000 120 0.8232 0.00000 121 0.8598 0.00000 122 0.8796 0.00000 123 0.9184 0.00000 124 0.9241 0.00000 125 1.0004 0.00000 126 1.0258 0.00000 127 1.0585 0.00000 128 1.0670 0.00000 129 1.0782 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 10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004 13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005 -0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002 -0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441 -0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010 0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004 0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652 total augmentation occupancy for first ion, spin component: 1 7.263 -3.078 0.016 -0.194 -0.113 0.002 -0.030 -0.017 -3.078 1.331 -0.011 0.155 0.083 -0.001 0.017 0.010 0.016 -0.011 1.593 -0.005 0.004 0.137 0.005 -0.006 -0.194 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002 -0.113 0.083 0.004 -0.007 1.593 -0.006 0.002 0.128 0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.017 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011 ------------------------ 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 3021.81918 5442.69264 5986.49465 976.37828 1039.48874 -850.01827 Hartree 5103.87137 7467.94543 8218.01951 744.40587 875.90610 -811.22490 E(xc) -724.01630 -723.55676 -724.03502 0.71810 0.39593 0.01075 Local -10106.05530-14873.10190-16209.34444 -1678.02124 -1902.13611 1674.00095 n-local -63.39707 -63.62152 -66.42333 0.28967 0.65855 1.15616 augment 10.06174 9.32103 11.91960 -2.14271 -0.62245 -0.50090 Kinetic 2733.80791 2716.42043 2758.79043 -41.50061 -13.75374 -13.14668 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1457314 -11.1379053 -11.8158506 0.1273655 -0.0629841 0.2771109 in kB -1.9841598 -1.9827666 -2.1034542 0.0226736 -0.0112124 0.0493312 external PRESSURE = -2.0234602 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 ----------------------------------------------------------------------------------------------- 0.846E+02 -.155E+02 0.116E+03 -.832E+02 0.153E+02 -.113E+03 -.137E+01 0.170E+00 -.336E+01 0.410E-03 0.112E-03 -.937E-04 -.300E+02 0.125E+03 -.760E+02 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-.266E-04 0.202E+02 0.343E+02 0.650E+02 -.237E+02 -.397E+02 -.682E+02 0.351E+01 0.538E+01 0.318E+01 0.189E-03 0.320E-03 0.221E-03 -.888E+02 -.240E+02 0.528E+02 0.955E+02 0.245E+02 -.554E+02 -.668E+01 -.566E+00 0.258E+01 -.403E-03 -.334E-04 0.209E-03 -.777E+02 0.419E+02 -.380E+02 0.823E+02 -.471E+02 0.400E+02 -.451E+01 0.523E+01 -.201E+01 -.225E-03 0.202E-03 -.121E-03 -.668E+02 -.725E+02 0.136E+02 0.704E+02 0.781E+02 -.164E+02 -.357E+01 -.557E+01 0.278E+01 -.197E-03 -.239E-03 0.706E-04 ----------------------------------------------------------------------------------------------- -.431E+02 0.226E+02 0.912E+02 0.313E-12 -.213E-12 -.149E-12 0.430E+02 -.226E+02 -.912E+02 0.799E-02 0.539E-02 -.279E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.53342 11.10188 6.32834 -0.020321 -0.010518 0.011156 10.91128 8.92215 8.52518 -0.009510 0.001813 0.000719 13.66280 10.79208 6.17141 -0.014623 0.003067 0.004200 17.72573 6.55175 4.64981 -0.004457 -0.006786 -0.005841 15.80490 7.39708 6.95397 -0.008001 -0.004107 -0.004569 15.42024 4.55767 4.02635 -0.000692 -0.006247 0.001848 9.96069 10.44138 7.99443 0.049275 0.010005 -0.004644 12.18961 11.94407 6.26577 0.028175 0.003927 -0.010141 6.80390 10.11326 8.33454 0.034431 0.028861 -0.018188 5.13395 8.45330 10.18324 0.001442 -0.013921 0.019817 6.68315 7.13976 7.84599 0.010399 -0.025675 0.003477 17.58215 7.22179 6.40434 0.018100 0.041926 -0.002629 17.24715 4.77008 4.38069 0.006311 0.014715 0.005369 19.57395 9.62003 6.91041 -0.017015 0.030640 -0.053275 19.30153 11.79502 8.97248 -0.220218 -0.093653 -0.146064 18.39040 12.31553 6.12996 0.062582 -0.022427 -0.270684 10.05959 11.64693 9.12314 -0.006250 -0.009595 0.002863 8.37500 10.00185 7.87501 -0.077429 -0.017715 0.007051 12.23856 12.83249 7.69184 -0.011669 -0.001180 0.003560 12.20008 12.96199 4.94876 -0.008778 0.002189 0.005668 18.44112 6.24134 7.42477 0.003232 -0.010594 0.009546 18.26198 8.72387 6.47956 -0.015068 -0.046748 0.006817 17.70546 3.99705 5.79506 -0.005384 0.002050 -0.004379 18.13880 4.03027 3.18276 0.002304 0.005696 -0.012696 6.21524 8.53985 8.80577 -0.004249 -0.011653 -0.000107 6.71977 7.38646 6.14242 -0.004245 0.003861 -0.014222 3.70868 9.41927 10.07600 -0.008254 0.004822 -0.003875 19.10760 11.24191 7.31186 0.079095 -0.005184 0.224496 18.72317 11.93322 4.47889 -0.075075 0.036878 0.157478 20.88550 12.18933 9.51281 0.148727 0.037832 0.029078 10.51972 10.29304 5.57790 0.001718 0.002867 0.002261 9.78526 11.84493 5.99840 -0.001961 -0.001098 -0.001692 10.77291 12.28978 8.92734 0.005751 0.002755 -0.003737 10.81142 8.10232 7.79768 0.000003 -0.002971 0.000544 10.53086 8.56113 9.49268 0.001313 -0.003584 0.003015 11.98253 9.14184 8.64952 0.000384 0.000955 -0.000481 14.61599 11.34503 6.15986 0.003410 0.003245 0.000323 13.61977 10.18024 5.25686 0.001326 0.001303 0.000405 13.69151 10.10875 7.03298 0.001301 0.000742 -0.000196 12.99592 13.41865 7.84632 0.002906 0.005971 -0.001077 13.05034 13.13798 4.51710 0.002047 -0.002192 -0.000684 6.63102 11.02712 9.50439 -0.000045 -0.004196 -0.003174 6.03894 10.64516 7.16867 0.001402 -0.002275 0.001201 4.74736 7.01866 10.30554 0.004341 0.011110 0.000234 5.82514 8.93954 11.41204 0.003718 0.005009 -0.004597 8.06100 6.70567 8.22027 -0.006806 0.005252 -0.002343 5.68922 6.07116 8.15090 0.001786 0.006900 -0.002098 7.51267 7.86684 5.72340 0.000047 -0.002016 -0.002210 5.86555 7.60019 5.63248 -0.002560 0.001230 -0.001347 3.70297 10.37109 10.43241 0.001275 0.005190 0.000873 3.02863 9.30059 9.32929 -0.000218 -0.000342 0.001566 17.14314 7.18691 3.96039 0.002040 0.002447 0.001667 18.78554 6.65438 4.35580 0.000519 0.001827 0.001859 18.39466 5.29875 7.16244 0.002126 -0.003997 -0.001538 15.23112 8.05649 6.28540 0.003657 0.000423 0.000460 15.76818 7.82644 7.96659 -0.000174 0.001885 0.003602 15.30109 6.41876 6.98946 0.000546 0.005290 -0.002311 15.14008 3.49550 3.95664 0.005003 -0.001092 0.002144 15.14305 5.04118 3.07592 -0.003469 -0.001652 0.000276 14.80747 5.01602 4.81738 0.004046 -0.005522 0.001498 17.78560 3.03024 5.76132 0.008625 -0.001958 -0.002762 17.74240 3.94968 2.30179 0.004699 0.002925 0.006767 20.23386 9.04438 8.11900 0.009375 -0.002016 0.019532 20.52540 9.61214 5.75971 -0.002404 -0.004864 0.009709 18.47761 13.03811 9.07180 0.019115 -0.010438 0.004296 18.81204 10.73465 9.89985 0.018812 0.020573 -0.012876 16.90037 12.29729 6.24551 -0.039732 0.010405 0.011366 18.90038 13.69086 6.40293 0.002478 0.013541 0.010719 18.23348 11.15908 4.03606 0.008016 0.001658 0.004940 19.67336 12.00064 4.12180 0.009435 -0.008738 -0.005115 21.52721 11.44708 9.78293 -0.003038 -0.000267 0.008211 21.39479 12.97162 9.10700 -0.003650 0.003437 0.008944 ----------------------------------------------------------------------------------- total drift: -0.004513 -0.030506 0.016588 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5436037282 eV energy without entropy= -383.5953098042 energy(sigma->0) = -383.56083909 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.492 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.192 7 0.667 0.959 0.335 1.961 8 0.672 0.959 0.317 1.948 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.898 11 0.680 0.981 0.235 1.896 12 0.667 0.959 0.334 1.960 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.913 15 0.678 0.981 0.237 1.896 16 0.679 0.978 0.239 1.896 17 1.244 2.947 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.246 2.943 0.011 4.199 21 1.245 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.199 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.962 2.236 0.014 3.212 30 0.965 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 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 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 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 0.164 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 0.152 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 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 316.859 User time (sec): 312.100 System time (sec): 4.759 Elapsed time (sec): 317.315 Maximum memory used (kb): 2893644. Average memory used (kb): N/A Minor page faults: 255203 Major page faults: 0 Voluntary context switches: 5016