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 06:43:37 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 0.279 0.522 0.425- 31 1.11 32 1.20 8 1.71 7 1.71 2 0.338 0.381 0.403- 25 0.89 36 1.10 34 1.11 35 1.12 7 1.97 3 0.209 0.447 0.338- 37 1.12 39 1.13 38 1.15 8 1.84 4 0.799 0.723 0.375- 5 0.970 0.728 0.298- 6 0.533 0.780 0.375- 59 1.18 60 1.20 58 1.21 7 0.324 0.477 0.387- 1 1.71 2 1.97 17 2.00 18 2.06 8 0.237 0.528 0.350- 20 1.68 19 1.69 1 1.71 3 1.84 9 0.401 0.533 0.437- 42 1.06 18 1.98 10 0.271 0.303 0.926- 11 0.415 0.375 0.633- 26 1.91 12 0.794 0.686 0.587- 13 0.613 0.775 0.304- 23 2.10 24 2.11 14 0.589 0.415 0.355- 64 1.27 15 0.510 0.333 0.268- 28 1.06 65 1.50 66 1.57 16 0.511 0.373 0.497- 29 1.37 69 1.71 17 0.339 0.455 0.260- 7 2.00 18 0.339 0.554 0.474- 32 1.19 9 1.98 7 2.06 19 0.260 0.582 0.279- 8 1.69 20 0.201 0.563 0.422- 41 1.10 8 1.68 21 0.416 0.664 0.541- 22 0.669 0.511 0.347- 23 0.574 0.729 0.204- 61 1.00 13 2.10 24 0.638 0.873 0.298- 13 2.11 25 0.350 0.369 0.454- 34 0.76 2 0.89 26 0.396 0.430 0.729- 48 1.18 49 1.22 11 1.91 27 0.744 0.764 0.112- 28 0.521 0.372 0.310- 15 1.06 29 0.555 0.391 0.485- 16 1.37 30 0.524 0.242 0.169- 72 0.91 71 1.14 31 0.275 0.490 0.485- 1 1.11 32 0.303 0.568 0.446- 18 1.19 1 1.20 33 0.328 0.532 0.243- 34 0.330 0.346 0.457- 25 0.76 2 1.11 35 0.368 0.354 0.380- 2 1.12 36 0.311 0.370 0.354- 2 1.10 37 0.182 0.458 0.289- 3 1.12 38 0.191 0.438 0.405- 3 1.15 39 0.226 0.398 0.322- 3 1.13 40 0.231 0.585 0.217- 41 0.168 0.541 0.437- 20 1.10 42 0.409 0.535 0.368- 9 1.06 43 0.443 0.575 0.537- 44 0.536 0.705 0.289- 45 0.427 0.018 0.026- 46 0.390 0.301 0.601- 47 0.485 0.373 0.623- 48 0.377 0.469 0.681- 26 1.18 49 0.414 0.485 0.732- 26 1.22 50 0.259 0.394 0.162- 51 0.395 0.775 0.251- 52 0.645 0.663 0.403- 53 0.848 0.790 0.429- 54 0.479 0.585 0.248- 55 0.895 0.920 0.416- 56 0.404 0.171 0.452- 57 0.667 0.417 0.729- 58 0.529 0.832 0.337- 6 1.21 59 0.530 0.799 0.449- 6 1.18 60 0.494 0.773 0.361- 6 1.20 61 0.572 0.756 0.148- 23 1.00 62 0.627 0.857 0.396- 63 0.577 0.425 0.217- 64 0.625 0.402 0.394- 14 1.27 65 0.467 0.302 0.295- 15 1.50 66 0.496 0.380 0.189- 15 1.57 67 0.473 0.426 0.581- 68 0.482 0.289 0.471- 69 0.532 0.432 0.567- 16 1.71 70 0.580 0.367 0.576- 71 0.552 0.277 0.152- 30 1.14 72 0.534 0.213 0.211- 30 0.91 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.279174900 0.521932210 0.425400300 0.337500300 0.381498640 0.402800870 0.208597610 0.446613980 0.338428190 0.799313130 0.723176220 0.374957600 0.970238620 0.727993180 0.298399570 0.532732030 0.779530570 0.374869240 0.323799710 0.477308000 0.386862630 0.236522140 0.527830630 0.350232820 0.401134330 0.533432420 0.437262700 0.270664280 0.303270410 0.926070240 0.415076460 0.375005920 0.632770460 0.793516510 0.685957310 0.587034280 0.612721930 0.774597520 0.303984060 0.588840050 0.415063670 0.354685750 0.510279030 0.332776010 0.267810900 0.510956360 0.372576550 0.496793500 0.338646120 0.455130790 0.260180750 0.339139200 0.553705030 0.473501040 0.260102300 0.582498640 0.278777660 0.200571150 0.563253580 0.421715310 0.416116170 0.664243380 0.540888310 0.668843230 0.511446120 0.346509960 0.574239900 0.728986010 0.203663080 0.638147220 0.873097550 0.297804780 0.349676040 0.369327710 0.454302000 0.395794730 0.430430190 0.728620000 0.743504660 0.764493100 0.111911520 0.521274840 0.372270900 0.309967600 0.554585030 0.390726120 0.484552400 0.523737460 0.241998760 0.168948880 0.274513750 0.489686750 0.484830850 0.302882260 0.567533400 0.446207510 0.327816780 0.532111510 0.242619920 0.329630560 0.346160050 0.457366130 0.367931550 0.354234860 0.379520090 0.310923350 0.370454580 0.354207320 0.181759160 0.457536280 0.288839220 0.190546940 0.437825680 0.405412850 0.226492780 0.398343600 0.322443240 0.230622000 0.584735500 0.217006130 0.167951090 0.540883510 0.436814040 0.408784890 0.535340000 0.368146920 0.442710240 0.575300650 0.536802870 0.535645510 0.705337150 0.289372970 0.427042670 0.017994020 0.026472480 0.389543940 0.300914310 0.600613540 0.484815130 0.372606950 0.623430340 0.377470930 0.468877780 0.681127680 0.414058850 0.485087160 0.732369210 0.259477880 0.394019230 0.162240300 0.394903190 0.774566570 0.251479940 0.645068200 0.663451920 0.403354660 0.847804920 0.790243630 0.429402070 0.479065120 0.585174070 0.247813740 0.895227990 0.920407330 0.416368980 0.403633480 0.171126210 0.451959040 0.667334450 0.417136040 0.728771930 0.528537390 0.832402990 0.337249350 0.529635360 0.799211720 0.448880660 0.493607820 0.772756030 0.361253300 0.571590410 0.756477980 0.148284270 0.626660920 0.856690060 0.395588190 0.576975260 0.425493860 0.217496370 0.625097960 0.401553870 0.394330250 0.466639260 0.301941810 0.294614760 0.495804410 0.379729150 0.188875120 0.473025890 0.425504410 0.581128600 0.482359370 0.289247020 0.471024920 0.532244890 0.431638650 0.567337720 0.579821610 0.367005540 0.576052830 0.552459510 0.277173940 0.152156770 0.534114150 0.213214860 0.210832160 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) 0.27917490 0.52193221 0.42540030 0.33750030 0.38149864 0.40280087 0.20859761 0.44661398 0.33842819 0.79931313 0.72317622 0.37495760 0.97023862 0.72799318 0.29839957 0.53273203 0.77953057 0.37486924 0.32379971 0.47730800 0.38686263 0.23652214 0.52783063 0.35023282 0.40113433 0.53343242 0.43726270 0.27066428 0.30327041 0.92607024 0.41507646 0.37500592 0.63277046 0.79351651 0.68595731 0.58703428 0.61272193 0.77459752 0.30398406 0.58884005 0.41506367 0.35468575 0.51027903 0.33277601 0.26781090 0.51095636 0.37257655 0.49679350 0.33864612 0.45513079 0.26018075 0.33913920 0.55370503 0.47350104 0.26010230 0.58249864 0.27877766 0.20057115 0.56325358 0.42171531 0.41611617 0.66424338 0.54088831 0.66884323 0.51144612 0.34650996 0.57423990 0.72898601 0.20366308 0.63814722 0.87309755 0.29780478 0.34967604 0.36932771 0.45430200 0.39579473 0.43043019 0.72862000 0.74350466 0.76449310 0.11191152 0.52127484 0.37227090 0.30996760 0.55458503 0.39072612 0.48455240 0.52373746 0.24199876 0.16894888 0.27451375 0.48968675 0.48483085 0.30288226 0.56753340 0.44620751 0.32781678 0.53211151 0.24261992 0.32963056 0.34616005 0.45736613 0.36793155 0.35423486 0.37952009 0.31092335 0.37045458 0.35420732 0.18175916 0.45753628 0.28883922 0.19054694 0.43782568 0.40541285 0.22649278 0.39834360 0.32244324 0.23062200 0.58473550 0.21700613 0.16795109 0.54088351 0.43681404 0.40878489 0.53534000 0.36814692 0.44271024 0.57530065 0.53680287 0.53564551 0.70533715 0.28937297 0.42704267 0.01799402 0.02647248 0.38954394 0.30091431 0.60061354 0.48481513 0.37260695 0.62343034 0.37747093 0.46887778 0.68112768 0.41405885 0.48508716 0.73236921 0.25947788 0.39401923 0.16224030 0.39490319 0.77456657 0.25147994 0.64506820 0.66345192 0.40335466 0.84780492 0.79024363 0.42940207 0.47906512 0.58517407 0.24781374 0.89522799 0.92040733 0.41636898 0.40363348 0.17112621 0.45195904 0.66733445 0.41713604 0.72877193 0.52853739 0.83240299 0.33724935 0.52963536 0.79921172 0.44888066 0.49360782 0.77275603 0.36125330 0.57159041 0.75647798 0.14828427 0.62666092 0.85669006 0.39558819 0.57697526 0.42549386 0.21749637 0.62509796 0.40155387 0.39433025 0.46663926 0.30194181 0.29461476 0.49580441 0.37972915 0.18887512 0.47302589 0.42550441 0.58112860 0.48235937 0.28924702 0.47102492 0.53224489 0.43163865 0.56733772 0.57982161 0.36700554 0.57605283 0.55245951 0.27717394 0.15215677 0.53411415 0.21321486 0.21083216 position of ions in cartesian coordinates (Angst): 8.37524700 10.43864420 6.38100450 10.12500900 7.62997280 6.04201305 6.25792830 8.93227960 5.07642285 23.97939390 14.46352440 5.62436400 29.10715860 14.55986360 4.47599355 15.98196090 15.59061140 5.62303860 9.71399130 9.54616000 5.80293945 7.09566420 10.55661260 5.25349230 12.03402990 10.66864840 6.55894050 8.11992840 6.06540820 13.89105360 12.45229380 7.50011840 9.49155690 23.80549530 13.71914620 8.80551420 18.38165790 15.49195040 4.55976090 17.66520150 8.30127340 5.32028625 15.30837090 6.65552020 4.01716350 15.32869080 7.45153100 7.45190250 10.15938360 9.10261580 3.90271125 10.17417600 11.07410060 7.10251560 7.80306900 11.64997280 4.18166490 6.01713450 11.26507160 6.32572965 12.48348510 13.28486760 8.11332465 20.06529690 10.22892240 5.19764940 17.22719700 14.57972020 3.05494620 19.14441660 17.46195100 4.46707170 10.49028120 7.38655420 6.81453000 11.87384190 8.60860380 10.92930000 22.30513980 15.28986200 1.67867280 15.63824520 7.44541800 4.64951400 16.63755090 7.81452240 7.26828600 15.71212380 4.83997520 2.53423320 8.23541250 9.79373500 7.27246275 9.08646780 11.35066800 6.69311265 9.83450340 10.64223020 3.63929880 9.88891680 6.92320100 6.86049195 11.03794650 7.08469720 5.69280135 9.32770050 7.40909160 5.31310980 5.45277480 9.15072560 4.33258830 5.71640820 8.75651360 6.08119275 6.79478340 7.96687200 4.83664860 6.91866000 11.69471000 3.25509195 5.03853270 10.81767020 6.55221060 12.26354670 10.70680000 5.52220380 13.28130720 11.50601300 8.05204305 16.06936530 14.10674300 4.34059455 12.81128010 0.35988040 0.39708720 11.68631820 6.01828620 9.00920310 14.54445390 7.45213900 9.35145510 11.32412790 9.37755560 10.21691520 12.42176550 9.70174320 10.98553815 7.78433640 7.88038460 2.43360450 11.84709570 15.49133140 3.77219910 19.35204600 13.26903840 6.05031990 25.43414760 15.80487260 6.44103105 14.37195360 11.70348140 3.71720610 26.85683970 18.40814660 6.24553470 12.10900440 3.42252420 6.77938560 20.02003350 8.34272080 10.93157895 15.85612170 16.64805980 5.05874025 15.88906080 15.98423440 6.73320990 14.80823460 15.45512060 5.41879950 17.14771230 15.12955960 2.22426405 18.79982760 17.13380120 5.93382285 17.30925780 8.50987720 3.26244555 18.75293880 8.03107740 5.91495375 13.99917780 6.03883620 4.41922140 14.87413230 7.59458300 2.83312680 14.19077670 8.51008820 8.71692900 14.47078110 5.78494040 7.06537380 15.96734670 8.63277300 8.51006580 17.39464830 7.34011080 8.64079245 16.57378530 5.54347880 2.28235155 16.02342450 4.26429720 3.16248240 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2383 Maximum index for augmentation-charges 1428 (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 : 312 total energy-change (2. order) : 0.1421185E+04 (-0.4160675E+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 = 10638.44260761 -Hartree energ DENC = -16348.76578601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.23597954 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05370131 eigenvalues EBANDS = -913.52426615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1421.18478586 eV energy without entropy = 1421.23848717 energy(sigma->0) = 1421.20268630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1101872E+04 (-0.1052691E+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 = 10638.44260761 -Hartree energ DENC = -16348.76578601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.23597954 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.07232942 eigenvalues EBANDS = -2015.37717328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 319.31325062 eV energy without entropy = 319.38558004 energy(sigma->0) = 319.33736042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.5144802E+03 (-0.4835117E+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 = 10638.44260761 -Hartree energ DENC = -16348.76578601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.23597954 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.08050844 eigenvalues EBANDS = -2530.01019366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -195.16693190 eV energy without entropy = -195.24744034 energy(sigma->0) = -195.19376804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7866689E+02 (-0.7113803E+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 = 10638.44260761 -Hartree energ DENC = -16348.76578601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.23597954 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.32440362 eigenvalues EBANDS = -2608.27216976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -273.83382006 eV energy without entropy = -273.50941644 energy(sigma->0) = -273.72568552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3996523E+01 (-0.3927430E+01) number of electron 184.0000123 magnetization augmentation part 7.6377767 magnetization Broyden mixing: rms(total) = 0.51613E+01 rms(broyden)= 0.51582E+01 rms(prec ) = 0.55066E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16348.76578601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.23597954 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.30716357 eigenvalues EBANDS = -2612.28593255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -277.83034280 eV energy without entropy = -277.52317923 energy(sigma->0) = -277.72795494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3581043E+02 (-0.4185076E+02) number of electron 184.0000010 magnetization augmentation part 2.3176947 magnetization Broyden mixing: rms(total) = 0.64240E+01 rms(broyden)= 0.64200E+01 rms(prec ) = 0.71508E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4271 0.4271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16902.41985701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.34978677 PAW double counting = 8904.02292544 -8758.64089248 entropy T*S EENTRO = -0.13021226 eigenvalues EBANDS = -2115.50683661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -313.64077296 eV energy without entropy = -313.51056070 energy(sigma->0) = -313.59736888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 288 total energy-change (2. order) : 0.7904079E+02 (-0.1320661E+02) number of electron 184.0000073 magnetization augmentation part 4.7638853 magnetization Broyden mixing: rms(total) = 0.33403E+01 rms(broyden)= 0.33363E+01 rms(prec ) = 0.37606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4811 0.6333 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16695.47608310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 420.40097414 PAW double counting = 9780.14990431 -9633.69364508 entropy T*S EENTRO = -0.05663673 eigenvalues EBANDS = -2239.60881079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -234.59998405 eV energy without entropy = -234.54334732 energy(sigma->0) = -234.58110514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) : 0.1440899E+02 (-0.4862233E+01) number of electron 184.0000106 magnetization augmentation part 5.4473157 magnetization Broyden mixing: rms(total) = 0.31923E+01 rms(broyden)= 0.31900E+01 rms(prec ) = 0.36001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4945 0.8920 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16742.77900441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.00331010 PAW double counting = 10769.48620486 -10623.22314723 entropy T*S EENTRO = 0.05046422 eigenvalues EBANDS = -2178.41313759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -220.19099684 eV energy without entropy = -220.24146106 energy(sigma->0) = -220.20781825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1207911E+01 (-0.4240583E+01) number of electron 184.0000018 magnetization augmentation part 3.0543585 magnetization Broyden mixing: rms(total) = 0.42712E+01 rms(broyden)= 0.42684E+01 rms(prec ) = 0.47753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5016 1.1311 0.4754 0.1998 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16771.34826911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.64984958 PAW double counting = 11688.89924924 -11543.05503879 entropy T*S EENTRO = -0.22679056 eigenvalues EBANDS = -2153.00222107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -221.39890751 eV energy without entropy = -221.17211695 energy(sigma->0) = -221.32331066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.7396199E+01 (-0.4371721E+01) number of electron 184.0000078 magnetization augmentation part 4.6107850 magnetization Broyden mixing: rms(total) = 0.27417E+01 rms(broyden)= 0.27379E+01 rms(prec ) = 0.31638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5128 1.2772 0.6306 0.3159 0.1701 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16778.43072662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.39537044 PAW double counting = 12352.07129420 -12206.04554080 entropy T*S EENTRO = -0.16328029 eigenvalues EBANDS = -2138.51413865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -214.00270851 eV energy without entropy = -213.83942822 energy(sigma->0) = -213.94828174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.7095375E+01 (-0.1484399E+01) number of electron 184.0000084 magnetization augmentation part 5.1319762 magnetization Broyden mixing: rms(total) = 0.23192E+01 rms(broyden)= 0.23174E+01 rms(prec ) = 0.26379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4750 1.3486 0.5031 0.5031 0.1745 0.1745 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16789.57093361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16747021 PAW double counting = 12905.31447659 -12759.40227819 entropy T*S EENTRO = -0.00278951 eigenvalues EBANDS = -2121.09759251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -206.90733380 eV energy without entropy = -206.90454429 energy(sigma->0) = -206.90640397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1671013E+01 (-0.1014019E+01) number of electron 184.0000094 magnetization augmentation part 4.5149659 magnetization Broyden mixing: rms(total) = 0.27065E+01 rms(broyden)= 0.27044E+01 rms(prec ) = 0.31497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5192 1.6808 0.7813 0.5090 0.2447 0.1665 0.1665 0.0858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16791.75944730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.62539773 PAW double counting = 13116.69279520 -12970.76414191 entropy T*S EENTRO = -0.14571463 eigenvalues EBANDS = -2120.91154905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -208.57834675 eV energy without entropy = -208.43263212 energy(sigma->0) = -208.52977520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2075122E+01 (-0.2115338E+01) number of electron 184.0000015 magnetization augmentation part 3.6803814 magnetization Broyden mixing: rms(total) = 0.33406E+01 rms(broyden)= 0.33361E+01 rms(prec ) = 0.37082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5095 1.8389 0.8387 0.5289 0.3060 0.1856 0.1513 0.1513 0.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16814.48664767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.66295419 PAW double counting = 13751.18431751 -13605.29103790 entropy T*S EENTRO = -0.06518177 eigenvalues EBANDS = -2097.19194218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -206.50322462 eV energy without entropy = -206.43804285 energy(sigma->0) = -206.48149736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.3203343E+01 (-0.3620475E+00) number of electron 184.0000060 magnetization augmentation part 3.9749738 magnetization Broyden mixing: rms(total) = 0.15988E+01 rms(broyden)= 0.15952E+01 rms(prec ) = 0.18926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4878 1.8736 0.9306 0.5140 0.3693 0.2162 0.1555 0.1555 0.1021 0.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16818.57584605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.00868435 PAW double counting = 14040.83640897 -13894.87247889 entropy T*S EENTRO = -0.45450389 eigenvalues EBANDS = -2089.92645897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -203.29988127 eV energy without entropy = -202.84537738 energy(sigma->0) = -203.14837997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3258866E+00 (-0.7584599E+00) number of electron 184.0000072 magnetization augmentation part 4.1381811 magnetization Broyden mixing: rms(total) = 0.26703E+01 rms(broyden)= 0.26678E+01 rms(prec ) = 0.30343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4562 1.8878 0.9730 0.4474 0.4474 0.2298 0.1606 0.1606 0.1322 0.0722 0.0508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16817.92526897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.81263784 PAW double counting = 14125.03072159 -13979.05295182 entropy T*S EENTRO = -0.30738277 eigenvalues EBANDS = -2090.86783698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -203.62576790 eV energy without entropy = -203.31838513 energy(sigma->0) = -203.52330698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8612006E+00 (-0.4315201E+00) number of electron 184.0000061 magnetization augmentation part 4.5897223 magnetization Broyden mixing: rms(total) = 0.20681E+01 rms(broyden)= 0.20644E+01 rms(prec ) = 0.23455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4508 1.9572 1.0143 0.4963 0.4963 0.2676 0.2160 0.1543 0.1543 0.0925 0.0706 0.0389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16816.73367319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.81073744 PAW double counting = 14149.29515678 -14003.30166304 entropy T*S EENTRO = -0.32952533 eigenvalues EBANDS = -2091.18991316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.76456730 eV energy without entropy = -202.43504196 energy(sigma->0) = -202.65472552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4497083E+00 (-0.9247997E+00) number of electron 184.0000086 magnetization augmentation part 4.7537829 magnetization Broyden mixing: rms(total) = 0.14601E+01 rms(broyden)= 0.14585E+01 rms(prec ) = 0.16770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4484 2.0940 1.0250 0.6354 0.3920 0.3920 0.2134 0.1552 0.1552 0.1361 0.0779 0.0644 0.0397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16812.60711722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.75463517 PAW double counting = 14213.68004192 -14067.64088765 entropy T*S EENTRO = -0.23485448 eigenvalues EBANDS = -2095.85040652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -203.21427557 eV energy without entropy = -202.97942109 energy(sigma->0) = -203.13599074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5636053E+00 (-0.5739978E+00) number of electron 184.0000085 magnetization augmentation part 4.4548064 magnetization Broyden mixing: rms(total) = 0.18903E+01 rms(broyden)= 0.18886E+01 rms(prec ) = 0.21416E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4242 2.1222 0.9979 0.5636 0.3916 0.3916 0.2323 0.2323 0.1542 0.1542 0.0954 0.0697 0.0697 0.0399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16818.97303713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89986457 PAW double counting = 14348.10039702 -14202.04024618 entropy T*S EENTRO = -0.41769259 eigenvalues EBANDS = -2088.90426913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.65067023 eV energy without entropy = -202.23297764 energy(sigma->0) = -202.51143937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5583302E+00 (-0.1583595E+00) number of electron 184.0000080 magnetization augmentation part 4.3841902 magnetization Broyden mixing: rms(total) = 0.95637E+00 rms(broyden)= 0.95380E+00 rms(prec ) = 0.10979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4237 2.1280 1.0138 0.5670 0.5124 0.5124 0.3213 0.2201 0.1557 0.1557 0.1011 0.0798 0.0628 0.0616 0.0393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16821.66248773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.00854742 PAW double counting = 14369.23201572 -14223.17308103 entropy T*S EENTRO = -0.69320848 eigenvalues EBANDS = -2085.48843915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.09234003 eV energy without entropy = -201.39913156 energy(sigma->0) = -201.86127054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2041871E+00 (-0.1161477E+00) number of electron 184.0000052 magnetization augmentation part 4.0049211 magnetization Broyden mixing: rms(total) = 0.18974E+01 rms(broyden)= 0.18957E+01 rms(prec ) = 0.21464E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4406 2.0868 1.0244 0.8589 0.8589 0.4429 0.3567 0.2032 0.1583 0.1583 0.1232 0.0880 0.0744 0.0744 0.0603 0.0397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16823.60934919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.07236018 PAW double counting = 14386.22981611 -14240.17267675 entropy T*S EENTRO = -0.72385044 eigenvalues EBANDS = -2083.77714022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.29652711 eV energy without entropy = -201.57267667 energy(sigma->0) = -202.05524363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4129936E+00 (-0.5264338E+00) number of electron 184.0000068 magnetization augmentation part 4.2509882 magnetization Broyden mixing: rms(total) = 0.22711E+01 rms(broyden)= 0.22702E+01 rms(prec ) = 0.25487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4257 2.0866 1.0761 0.8737 0.8737 0.4970 0.3438 0.1947 0.1595 0.1595 0.1444 0.0850 0.0801 0.0801 0.0692 0.0396 0.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16820.88291132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.04994176 PAW double counting = 14370.29079064 -14224.20388431 entropy T*S EENTRO = -0.30479900 eigenvalues EBANDS = -2087.34297164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.70952067 eV energy without entropy = -202.40472167 energy(sigma->0) = -202.60792100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.7918418E+00 (-0.1238542E+00) number of electron 184.0000062 magnetization augmentation part 4.2379303 magnetization Broyden mixing: rms(total) = 0.14223E+01 rms(broyden)= 0.14220E+01 rms(prec ) = 0.15815E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4622 2.0881 1.3988 1.3988 0.7721 0.4297 0.4297 0.2702 0.1619 0.1619 0.1701 0.1701 0.1067 0.0396 0.0724 0.0679 0.0636 0.0563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16820.26353250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.02074766 PAW double counting = 14378.61231060 -14232.51078112 entropy T*S EENTRO = -0.71056203 eigenvalues EBANDS = -2086.75017471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.91767890 eV energy without entropy = -201.20711687 energy(sigma->0) = -201.68082489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3636148E+00 (-0.1331095E+00) number of electron 184.0000076 magnetization augmentation part 4.4565176 magnetization Broyden mixing: rms(total) = 0.16908E+01 rms(broyden)= 0.16890E+01 rms(prec ) = 0.19614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4552 1.9622 1.9622 1.1526 0.8068 0.4203 0.4203 0.2857 0.1862 0.1862 0.1593 0.1593 0.1109 0.0763 0.0763 0.0732 0.0396 0.0626 0.0537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16824.28485016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.98690983 PAW double counting = 14403.57583122 -14257.43316232 entropy T*S EENTRO = -0.60733255 eigenvalues EBANDS = -2083.20300297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.28129375 eV energy without entropy = -201.67396120 energy(sigma->0) = -202.07884957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3360055E+00 (-0.2680025E+00) number of electron 184.0000085 magnetization augmentation part 4.5766062 magnetization Broyden mixing: rms(total) = 0.10442E+01 rms(broyden)= 0.10431E+01 rms(prec ) = 0.11835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4519 2.1294 2.1294 1.0388 0.8116 0.4265 0.4265 0.2507 0.2507 0.1986 0.1599 0.1599 0.1384 0.0983 0.0735 0.0704 0.0704 0.0396 0.0567 0.0567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16822.69805543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.94766779 PAW double counting = 14404.17481581 -14258.02811326 entropy T*S EENTRO = -0.58189955 eigenvalues EBANDS = -2084.44401680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.94528823 eV energy without entropy = -201.36338868 energy(sigma->0) = -201.75132171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1246745E+00 (-0.7580157E-01) number of electron 184.0000078 magnetization augmentation part 4.4600520 magnetization Broyden mixing: rms(total) = 0.55318E+00 rms(broyden)= 0.55176E+00 rms(prec ) = 0.61799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4460 2.1900 2.1900 1.0511 0.7682 0.4247 0.4247 0.2581 0.2581 0.2254 0.2254 0.1598 0.1598 0.1234 0.1005 0.0727 0.0727 0.0396 0.0642 0.0559 0.0559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16822.56089319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.92607980 PAW double counting = 14409.93730692 -14263.77461075 entropy T*S EENTRO = -0.73028861 eigenvalues EBANDS = -2084.30252111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.82061374 eV energy without entropy = -201.09032512 energy(sigma->0) = -201.57718420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2885999E-01 (-0.1386719E-01) number of electron 184.0000079 magnetization augmentation part 4.4871998 magnetization Broyden mixing: rms(total) = 0.54039E+00 rms(broyden)= 0.54030E+00 rms(prec ) = 0.60208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4353 2.2234 2.2234 1.0312 0.7817 0.4366 0.4366 0.2803 0.2803 0.2580 0.1963 0.1597 0.1597 0.1300 0.1056 0.0396 0.0735 0.0735 0.0695 0.0695 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16823.03264286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89232745 PAW double counting = 14411.44068963 -14265.27375122 entropy T*S EENTRO = -0.73513452 eigenvalues EBANDS = -2083.82527541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.84947372 eV energy without entropy = -201.11433920 energy(sigma->0) = -201.60442888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4316238E-01 (-0.1250869E-01) number of electron 184.0000081 magnetization augmentation part 4.6497618 magnetization Broyden mixing: rms(total) = 0.85947E+00 rms(broyden)= 0.85916E+00 rms(prec ) = 0.96883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4424 2.2728 2.2728 0.9900 0.7194 0.4562 0.4562 0.4714 0.4714 0.2904 0.1845 0.1845 0.1598 0.1598 0.1205 0.0965 0.0738 0.0738 0.0396 0.0643 0.0643 0.0558 0.0558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16822.68028814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87431972 PAW double counting = 14404.79545573 -14258.62438580 entropy T*S EENTRO = -0.68090966 eigenvalues EBANDS = -2084.26114116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.89263610 eV energy without entropy = -201.21172644 energy(sigma->0) = -201.66566622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4171056E-01 (-0.2731031E-01) number of electron 184.0000074 magnetization augmentation part 4.4999684 magnetization Broyden mixing: rms(total) = 0.65985E+00 rms(broyden)= 0.65943E+00 rms(prec ) = 0.75917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4415 2.2101 2.2101 1.0868 0.6618 0.6618 0.5836 0.4749 0.4749 0.3157 0.1939 0.1939 0.1599 0.1599 0.1312 0.1170 0.0983 0.0396 0.0730 0.0730 0.0561 0.0561 0.0624 0.0612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16823.81929105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89509546 PAW double counting = 14405.54943775 -14259.37509437 entropy T*S EENTRO = -0.79861703 eigenvalues EBANDS = -2082.98676952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.85092555 eV energy without entropy = -201.05230852 energy(sigma->0) = -201.58471987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1620041E-01 (-0.4865840E-01) number of electron 184.0000078 magnetization augmentation part 4.4685717 magnetization Broyden mixing: rms(total) = 0.50955E+00 rms(broyden)= 0.50898E+00 rms(prec ) = 0.56936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4412 2.2174 2.2174 1.0533 0.7529 0.7529 0.7540 0.4331 0.4331 0.3444 0.2080 0.1844 0.1844 0.1599 0.1599 0.1232 0.0986 0.0901 0.0728 0.0728 0.0396 0.0626 0.0612 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16824.80820901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.91651859 PAW double counting = 14408.09005986 -14261.92562886 entropy T*S EENTRO = -0.71570929 eigenvalues EBANDS = -2082.07606963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.83472514 eV energy without entropy = -201.11901584 energy(sigma->0) = -201.59615537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6288197E-02 (-0.7562271E-02) number of electron 184.0000074 magnetization augmentation part 4.4601813 magnetization Broyden mixing: rms(total) = 0.31655E+00 rms(broyden)= 0.31624E+00 rms(prec ) = 0.36091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4471 2.2685 2.2685 1.1142 0.8840 0.8840 0.5633 0.5633 0.3816 0.3816 0.2361 0.2361 0.1600 0.1600 0.1734 0.1734 0.1189 0.0974 0.0920 0.0728 0.0728 0.0396 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16824.43833028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.91041178 PAW double counting = 14404.86838307 -14258.70275063 entropy T*S EENTRO = -0.75770028 eigenvalues EBANDS = -2082.39276381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.82843694 eV energy without entropy = -201.07073666 energy(sigma->0) = -201.57587018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 303 total energy-change (2. order) :-0.5391530E-01 (-0.3772467E-01) number of electron 184.0000060 magnetization augmentation part 4.3041800 magnetization Broyden mixing: rms(total) = 0.66360E+00 rms(broyden)= 0.66218E+00 rms(prec ) = 0.76037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4302 2.1854 2.1854 0.8997 0.8997 0.7567 0.7567 0.6353 0.3687 0.3687 0.2880 0.2487 0.2054 0.2054 0.1597 0.1597 0.1233 0.1178 0.1013 0.0966 0.0729 0.0729 0.0396 0.0621 0.0621 0.0560 0.0560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16825.97199678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.91952168 PAW double counting = 14403.84044928 -14257.67402521 entropy T*S EENTRO = -0.86389212 eigenvalues EBANDS = -2080.81672229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.88235224 eV energy without entropy = -201.01846012 energy(sigma->0) = -201.59438820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) : 0.4917607E-01 (-0.9344460E-02) number of electron 184.0000070 magnetization augmentation part 4.3908768 magnetization Broyden mixing: rms(total) = 0.27479E+00 rms(broyden)= 0.27418E+00 rms(prec ) = 0.32202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4506 2.2757 2.2757 0.9557 0.9557 0.9207 0.9207 0.5650 0.4471 0.4471 0.3383 0.3232 0.2087 0.1835 0.1835 0.1599 0.1599 0.1216 0.1106 0.0987 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16825.27225770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.91153366 PAW double counting = 14402.40530668 -14256.23645273 entropy T*S EENTRO = -0.82250627 eigenvalues EBANDS = -2081.50311301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.83317617 eV energy without entropy = -201.01066990 energy(sigma->0) = -201.55900741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1979904E-01 (-0.8129279E-02) number of electron 184.0000074 magnetization augmentation part 4.4262450 magnetization Broyden mixing: rms(total) = 0.21120E+00 rms(broyden)= 0.21066E+00 rms(prec ) = 0.24495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4776 2.4064 2.4064 1.2568 1.2568 1.0850 0.6786 0.6081 0.4666 0.4666 0.4192 0.3315 0.2498 0.2012 0.1823 0.1823 0.1598 0.1598 0.1262 0.1164 0.0979 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16825.04590273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.88444810 PAW double counting = 14396.51356213 -14250.33722297 entropy T*S EENTRO = -0.77392373 eigenvalues EBANDS = -2081.77824921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.85297521 eV energy without entropy = -201.07905148 energy(sigma->0) = -201.59500063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1060284E-01 (-0.6537881E-03) number of electron 184.0000072 magnetization augmentation part 4.3965378 magnetization Broyden mixing: rms(total) = 0.16770E+00 rms(broyden)= 0.16763E+00 rms(prec ) = 0.19580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4920 2.9401 2.2953 1.1983 1.1983 1.0927 0.7319 0.7319 0.5515 0.4131 0.4131 0.4183 0.3219 0.2089 0.2089 0.1850 0.1850 0.1598 0.1598 0.1250 0.1162 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16826.13429384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89189655 PAW double counting = 14396.38229412 -14250.20384245 entropy T*S EENTRO = -0.78448677 eigenvalues EBANDS = -2080.69945887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.86357805 eV energy without entropy = -201.07909128 energy(sigma->0) = -201.60208246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1448205E-01 (-0.5590539E-02) number of electron 184.0000069 magnetization augmentation part 4.3985735 magnetization Broyden mixing: rms(total) = 0.29984E+00 rms(broyden)= 0.29948E+00 rms(prec ) = 0.34267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4958 2.7785 2.3928 1.6846 0.8315 0.8315 0.8836 0.8836 0.7477 0.4232 0.4232 0.3786 0.3190 0.3190 0.2349 0.1991 0.1845 0.1845 0.1598 0.1598 0.1250 0.1160 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16826.66945550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.88558409 PAW double counting = 14393.18224472 -14247.00056232 entropy T*S EENTRO = -0.83608311 eigenvalues EBANDS = -2080.12410118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.87806010 eV energy without entropy = -201.04197698 energy(sigma->0) = -201.59936572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.6538548E-02 (-0.1005867E-01) number of electron 184.0000074 magnetization augmentation part 4.4273247 magnetization Broyden mixing: rms(total) = 0.17672E+00 rms(broyden)= 0.17601E+00 rms(prec ) = 0.20415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5300 3.4768 2.3895 1.9299 1.1059 0.9359 0.9359 0.7456 0.5793 0.5793 0.4507 0.4005 0.4005 0.2904 0.2422 0.2249 0.1953 0.1863 0.1863 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16826.61675064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.88932502 PAW double counting = 14392.39291571 -14246.21099593 entropy T*S EENTRO = -0.77792653 eigenvalues EBANDS = -2080.23240238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.87152155 eV energy without entropy = -201.09359502 energy(sigma->0) = -201.61221270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 279 total energy-change (2. order) :-0.2314877E-01 (-0.9479021E-02) number of electron 184.0000069 magnetization augmentation part 4.4174645 magnetization Broyden mixing: rms(total) = 0.34916E+00 rms(broyden)= 0.34877E+00 rms(prec ) = 0.39917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5440 3.5047 2.3484 2.0157 1.1017 1.0324 1.0324 0.8211 0.6803 0.6803 0.5093 0.4106 0.4106 0.3421 0.3421 0.2295 0.1994 0.1994 0.1872 0.1872 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16827.55333828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.88297749 PAW double counting = 14390.09008571 -14243.90728453 entropy T*S EENTRO = -0.82951224 eigenvalues EBANDS = -2079.26191166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.89467032 eV energy without entropy = -201.06515808 energy(sigma->0) = -201.61816624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.1309397E-01 (-0.7628750E-03) number of electron 184.0000070 magnetization augmentation part 4.4016306 magnetization Broyden mixing: rms(total) = 0.16165E+00 rms(broyden)= 0.16160E+00 rms(prec ) = 0.18388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5494 3.4787 2.3063 2.0517 1.1267 1.1267 1.1246 0.8071 0.7658 0.7658 0.4615 0.4615 0.4174 0.4174 0.3203 0.3203 0.2276 0.2015 0.2015 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16827.74586309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.89220503 PAW double counting = 14391.68222787 -14245.50020877 entropy T*S EENTRO = -0.82472285 eigenvalues EBANDS = -2079.06952774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.88157634 eV energy without entropy = -201.05685350 energy(sigma->0) = -201.60666873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3439842E-02 (-0.1628332E-03) number of electron 184.0000071 magnetization augmentation part 4.4156585 magnetization Broyden mixing: rms(total) = 0.11559E+00 rms(broyden)= 0.11551E+00 rms(prec ) = 0.13211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5772 3.5040 2.4717 1.9306 1.9306 1.0960 1.0960 0.8611 0.8611 0.6415 0.6415 0.4820 0.4820 0.4061 0.4061 0.3163 0.3163 0.2304 0.2007 0.2007 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16827.84160412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.88793046 PAW double counting = 14391.89240452 -14245.70935800 entropy T*S EENTRO = -0.81659171 eigenvalues EBANDS = -2078.98211054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.88501619 eV energy without entropy = -201.06842448 energy(sigma->0) = -201.61281895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 270 total energy-change (2. order) :-0.6341924E-02 (-0.1404217E-03) number of electron 184.0000072 magnetization augmentation part 4.4294602 magnetization Broyden mixing: rms(total) = 0.66815E-01 rms(broyden)= 0.66682E-01 rms(prec ) = 0.77463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6230 4.7238 2.5187 2.1722 1.9217 1.0593 1.0593 0.8985 0.8985 0.7656 0.7656 0.5259 0.4474 0.4123 0.4123 0.4043 0.3206 0.3206 0.2292 0.2009 0.2009 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.03793321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.88094662 PAW double counting = 14391.81673961 -14245.63238875 entropy T*S EENTRO = -0.80900961 eigenvalues EBANDS = -2078.79402598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.89135811 eV energy without entropy = -201.08234850 energy(sigma->0) = -201.62168824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6691908E-02 (-0.1929411E-03) number of electron 184.0000071 magnetization augmentation part 4.4073281 magnetization Broyden mixing: rms(total) = 0.84151E-01 rms(broyden)= 0.84094E-01 rms(prec ) = 0.94830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 5.1102 2.5228 2.3866 1.5998 1.2579 0.9359 0.9359 0.9114 0.8581 0.8581 0.6721 0.4661 0.4661 0.4073 0.4073 0.3725 0.3202 0.3202 0.2293 0.2009 0.2009 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.45161246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.88262405 PAW double counting = 14392.29885690 -14246.11491549 entropy T*S EENTRO = -0.81397970 eigenvalues EBANDS = -2078.38333653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.89805002 eV energy without entropy = -201.08407032 energy(sigma->0) = -201.62672345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7616137E-03 (-0.1706254E-03) number of electron 184.0000072 magnetization augmentation part 4.4116119 magnetization Broyden mixing: rms(total) = 0.20498E-01 rms(broyden)= 0.20231E-01 rms(prec ) = 0.22818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6699 5.5335 2.8165 2.3289 1.6293 1.6293 0.9409 0.9409 0.9767 0.8394 0.8394 0.6648 0.6648 0.4879 0.4879 0.4076 0.4076 0.3728 0.3188 0.3188 0.2293 0.2009 0.2009 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.58310952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.88212244 PAW double counting = 14392.78534307 -14246.60099425 entropy T*S EENTRO = -0.80441429 eigenvalues EBANDS = -2078.26207227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.89881163 eV energy without entropy = -201.09439734 energy(sigma->0) = -201.63067353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.3236934E-02 (-0.1077197E-03) number of electron 184.0000073 magnetization augmentation part 4.4243040 magnetization Broyden mixing: rms(total) = 0.39224E-01 rms(broyden)= 0.39122E-01 rms(prec ) = 0.44942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 5.9604 3.0362 2.3929 1.9304 1.3067 1.2310 1.2310 0.9162 0.9162 0.8187 0.6981 0.6981 0.4614 0.4614 0.4460 0.4127 0.4127 0.3767 0.3179 0.3179 0.2293 0.2009 0.2009 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.66054158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87818362 PAW double counting = 14392.86652428 -14246.68140442 entropy T*S EENTRO = -0.80452495 eigenvalues EBANDS = -2078.18459873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90204857 eV energy without entropy = -201.09752362 energy(sigma->0) = -201.63387358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6770701E-03 (-0.5098584E-04) number of electron 184.0000072 magnetization augmentation part 4.4240181 magnetization Broyden mixing: rms(total) = 0.24488E-01 rms(broyden)= 0.24450E-01 rms(prec ) = 0.28046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 6.4091 3.2397 2.2876 2.2876 1.3562 1.3562 1.1225 0.9318 0.9318 0.8118 0.7350 0.7350 0.4831 0.4831 0.4387 0.4387 0.4125 0.4125 0.3466 0.3192 0.3192 0.2293 0.2009 0.2009 0.1871 0.1871 0.1598 0.1598 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.71163409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87808479 PAW double counting = 14392.77476987 -14246.58995281 entropy T*S EENTRO = -0.80327264 eigenvalues EBANDS = -2078.13503397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90272564 eV energy without entropy = -201.09945300 energy(sigma->0) = -201.63496809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 243 total energy-change (2. order) :-0.7228702E-03 (-0.2639752E-04) number of electron 184.0000072 magnetization augmentation part 4.4188253 magnetization Broyden mixing: rms(total) = 0.21180E-01 rms(broyden)= 0.21152E-01 rms(prec ) = 0.24052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7350 6.8237 3.3550 2.3246 2.3246 1.5204 1.5204 0.9388 0.9388 0.9324 0.9324 0.7513 0.7513 0.5303 0.5303 0.4134 0.4134 0.4315 0.4315 0.3955 0.3276 0.3172 0.3172 0.2293 0.1598 0.1598 0.2009 0.2009 0.1871 0.1871 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.72864159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87815814 PAW double counting = 14392.73788623 -14246.55328858 entropy T*S EENTRO = -0.80274949 eigenvalues EBANDS = -2078.11912642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90344851 eV energy without entropy = -201.10069902 energy(sigma->0) = -201.63586534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4226035E-03 (-0.1101170E-04) number of electron 184.0000072 magnetization augmentation part 4.4232726 magnetization Broyden mixing: rms(total) = 0.16569E-01 rms(broyden)= 0.16558E-01 rms(prec ) = 0.19091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7550 7.2625 3.4337 2.4335 2.4335 1.5760 1.5760 0.9404 0.9404 0.9328 0.9328 0.7754 0.7754 0.7252 0.4899 0.4899 0.4750 0.4750 0.4131 0.4131 0.3621 0.3179 0.3179 0.2823 0.2293 0.1598 0.1598 0.2009 0.2009 0.1871 0.1871 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.72768824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87686937 PAW double counting = 14392.68265926 -14246.49796284 entropy T*S EENTRO = -0.80036411 eigenvalues EBANDS = -2078.12169775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90387111 eV energy without entropy = -201.10350700 energy(sigma->0) = -201.63708307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2334328E-03 (-0.4703846E-05) number of electron 184.0000072 magnetization augmentation part 4.4213139 magnetization Broyden mixing: rms(total) = 0.50416E-02 rms(broyden)= 0.50210E-02 rms(prec ) = 0.57485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7755 7.5030 3.7360 2.4761 2.2525 1.6805 1.6805 1.0949 0.9910 0.9910 0.9307 0.9307 0.7524 0.7524 0.5730 0.5159 0.5159 0.4534 0.4534 0.4124 0.4124 0.3662 0.3177 0.3177 0.2830 0.2293 0.1598 0.1598 0.2009 0.2009 0.1871 0.1871 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.74926438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87669053 PAW double counting = 14392.65163404 -14246.46701111 entropy T*S EENTRO = -0.80241385 eigenvalues EBANDS = -2078.09805297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90410454 eV energy without entropy = -201.10169069 energy(sigma->0) = -201.63663326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 207 total energy-change (2. order) :-0.2978231E-03 (-0.2461590E-05) number of electron 184.0000072 magnetization augmentation part 4.4193371 magnetization Broyden mixing: rms(total) = 0.92333E-02 rms(broyden)= 0.92286E-02 rms(prec ) = 0.10568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8016 7.8208 3.8602 2.8534 2.2304 1.7805 1.7805 1.2513 0.9366 0.9366 0.8956 0.8956 0.8862 0.8141 0.6728 0.6728 0.5047 0.5047 0.4439 0.4439 0.4128 0.4128 0.3615 0.3180 0.3180 0.2825 0.2293 0.1598 0.1598 0.2009 0.2009 0.1871 0.1871 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.75982908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87661597 PAW double counting = 14392.74638493 -14246.56187171 entropy T*S EENTRO = -0.80269417 eigenvalues EBANDS = -2078.08732151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90440237 eV energy without entropy = -201.10170819 energy(sigma->0) = -201.63683764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 207 total energy-change (2. order) :-0.1857049E-03 (-0.3261911E-05) number of electron 184.0000072 magnetization augmentation part 4.4210287 magnetization Broyden mixing: rms(total) = 0.75550E-02 rms(broyden)= 0.75444E-02 rms(prec ) = 0.86944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8250 8.0886 4.3362 2.5898 2.3529 2.3529 1.5583 1.5583 0.9358 0.9358 0.9590 0.9590 0.8290 0.8290 0.6787 0.6787 0.4999 0.4999 0.5174 0.4128 0.4128 0.4282 0.4282 0.3570 0.3180 0.3180 0.2843 0.1598 0.1598 0.2293 0.1871 0.1871 0.2009 0.2009 0.1248 0.1159 0.0980 0.0946 0.0396 0.0729 0.0729 0.0620 0.0620 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.75503568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87594804 PAW double counting = 14392.65850742 -14246.47389456 entropy T*S EENTRO = -0.80270809 eigenvalues EBANDS = -2078.09171840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90458807 eV energy without entropy = -201.10187998 energy(sigma->0) = -201.63701871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9387129E-04 (-0.1703450E-05) number of electron 184.0000072 magnetization augmentation part 4.4195180 magnetization Broyden mixing: rms(total) = 0.25470E-02 rms(broyden)= 0.25369E-02 rms(prec ) = 0.29100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8721 8.4095 4.6072 2.7033 2.7033 1.6512 1.6512 1.6178 0.9376 0.9376 0.9558 0.9558 0.9043 0.6375 0.5494 0.5494 0.5035 0.5035 0.4215 0.4215 0.3888 0.3888 0.3148 0.3148 0.2404 0.2404 0.2126 0.1958 0.1684 0.0163 0.0213 0.1217 0.1127 0.0326 0.0414 0.0978 0.0817 0.0817 0.0584 0.0631 0.0684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.75678319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87597164 PAW double counting = 14392.68948571 -14246.50492648 entropy T*S EENTRO = -0.80325184 eigenvalues EBANDS = -2078.08949100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90468194 eV energy without entropy = -201.10143011 energy(sigma->0) = -201.63693133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 156 total energy-change (2. order) :-0.5090808E-04 (-0.4301957E-06) number of electron 184.0000072 magnetization augmentation part 4.4199881 magnetization Broyden mixing: rms(total) = 0.17070E-02 rms(broyden)= 0.17038E-02 rms(prec ) = 0.19256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8953 8.6148 4.9231 3.0088 2.4558 1.8480 1.7180 1.7180 1.0880 0.9368 0.9368 0.9754 0.9754 0.6658 0.6658 0.5349 0.5349 0.5021 0.5021 0.4231 0.4231 0.3862 0.3862 0.3157 0.3157 0.2406 0.2406 0.2125 0.1957 0.1687 0.0165 0.0216 0.1219 0.1131 0.0323 0.0412 0.0975 0.0813 0.0813 0.0584 0.0630 0.0681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.75383048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87571114 PAW double counting = 14392.65213682 -14246.46750179 entropy T*S EENTRO = -0.80342843 eigenvalues EBANDS = -2078.09213332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90473285 eV energy without entropy = -201.10130442 energy(sigma->0) = -201.63692338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) :-0.3535495E-04 (-0.2586395E-06) number of electron 184.0000072 magnetization augmentation part 4.4199521 magnetization Broyden mixing: rms(total) = 0.37394E-03 rms(broyden)= 0.37137E-03 rms(prec ) = 0.42715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 8.7327 5.1606 3.1240 2.5159 1.9789 1.9789 1.5205 0.9380 0.9380 1.0564 0.9907 0.9907 0.9436 0.6255 0.5551 0.5551 0.5037 0.5037 0.5122 0.4176 0.4176 0.3847 0.3847 0.3165 0.3165 0.2411 0.2411 0.2132 0.1946 0.1686 0.0165 0.0218 0.1187 0.1187 0.0320 0.0408 0.0972 0.0816 0.0816 0.0584 0.0682 0.0630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.74782249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87554216 PAW double counting = 14392.64983663 -14246.46516483 entropy T*S EENTRO = -0.80336043 eigenvalues EBANDS = -2078.09811244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90476821 eV energy without entropy = -201.10140777 energy(sigma->0) = -201.63698139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 156 total energy-change (2. order) :-0.2022177E-04 (-0.1242000E-06) number of electron 184.0000072 magnetization augmentation part 4.4200937 magnetization Broyden mixing: rms(total) = 0.29412E-03 rms(broyden)= 0.29247E-03 rms(prec ) = 0.32368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 8.8137 5.3872 3.0360 2.8232 2.0520 2.0520 1.4809 1.4809 0.9375 0.9375 1.0217 1.0217 0.9195 0.6403 0.6403 0.5604 0.5604 0.5042 0.5042 0.4419 0.4419 0.3953 0.3953 0.3786 0.3166 0.3166 0.2409 0.2409 0.2133 0.1942 0.1688 0.0165 0.0218 0.1188 0.1188 0.0316 0.0407 0.0972 0.0816 0.0816 0.0583 0.0683 0.0629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.74469105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87539622 PAW double counting = 14392.64257401 -14246.45788631 entropy T*S EENTRO = -0.80331028 eigenvalues EBANDS = -2078.10118423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90478843 eV energy without entropy = -201.10147814 energy(sigma->0) = -201.63701833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 153 total energy-change (2. order) :-0.1217762E-04 (-0.7912266E-07) number of electron 184.0000072 magnetization augmentation part 4.4201019 magnetization Broyden mixing: rms(total) = 0.28481E-03 rms(broyden)= 0.28463E-03 rms(prec ) = 0.31263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9549 8.9375 5.7888 3.3545 2.9389 2.1480 1.9469 1.7044 1.7044 1.0449 1.0449 0.9394 0.9394 0.8596 0.8596 0.6333 0.6333 0.5002 0.5002 0.5233 0.5233 0.4214 0.4214 0.3872 0.3872 0.3786 0.3169 0.3169 0.2416 0.2416 0.2123 0.1942 0.1688 0.0166 0.0220 0.1185 0.1185 0.0329 0.0410 0.0974 0.0820 0.0820 0.0584 0.0683 0.0629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.74215371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87531962 PAW double counting = 14392.64629528 -14246.46160953 entropy T*S EENTRO = -0.80330359 eigenvalues EBANDS = -2078.10366188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90480060 eV energy without entropy = -201.10149701 energy(sigma->0) = -201.63703274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 153 total energy-change (2. order) :-0.8156563E-05 (-0.6024531E-07) number of electron 184.0000072 magnetization augmentation part 4.4201019 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10638.44260761 -Hartree energ DENC = -16828.73996203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.87528509 PAW double counting = 14392.65466438 -14246.46998745 entropy T*S EENTRO = -0.80331964 eigenvalues EBANDS = -2078.10580232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.90480876 eV energy without entropy = -201.10148912 energy(sigma->0) = -201.63703555 -------------------------------------------------------------------------------------------------------- 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 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1220.59619 3434.63365 5983.20049 146.59695 237.26835 212.24286 Hartree 3142.81825 5745.64221 7940.34611 1.63780 178.86873 109.70998 E(xc) -685.29724 -685.87170 -684.76917 0.47530 -0.88334 -0.00857 Local -6331.99443-11138.61614-15846.29476 -131.12836 -432.13671 -281.21955 n-local 58.06185 56.38666 60.52050 9.11493 23.23036 5.68257 augment -7.75394 -6.60196 -11.17297 0.30678 1.78559 -1.18844 Kinetic 2634.63363 2603.10895 2621.99884 -7.09951 -3.67355 1.19534 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 43.8270598 21.4444128 76.5917838 19.9038847 4.4594276 46.4142029 in kB 7.8020802 3.8175280 13.6348466 3.5432836 0.7938660 8.2626426 external PRESSURE = 8.4181516 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 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0.127E+01 0.123E-03 -.648E-04 -.303E-04 -.350E+02 0.737E+02 -.377E+02 0.413E+02 -.854E+02 0.499E+02 -.328E+01 0.668E+01 -.711E+01 0.115E-03 -.114E-03 -.140E-04 ----------------------------------------------------------------------------------------------- 0.140E+03 0.114E+03 0.111E+03 0.355E-12 0.185E-12 -.313E-12 -.140E+03 -.114E+03 -.111E+03 0.104E-01 -.516E-02 -.143E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.37525 10.43864 6.38100 -2.418416 -1.982361 0.874008 10.12501 7.62997 6.04201 -35.305217 34.991431 -90.338848 6.25793 8.93228 5.07642 -1.197400 -1.407058 -0.242400 23.97939 14.46352 5.62436 1.419063 0.989666 2.573952 29.10716 14.55986 4.47599 -0.048902 0.039914 0.029265 15.98196 15.59061 5.62304 -2.881454 2.374360 -1.117635 9.71399 9.54616 5.80294 4.227150 1.696186 -4.733320 7.09566 10.55661 5.25349 -2.384816 0.860694 0.962613 12.03403 10.66865 6.55894 -5.423617 0.811137 23.043257 8.11993 6.06541 13.89105 -0.022719 0.275033 0.541665 12.45229 7.50012 9.49156 1.643627 0.393829 0.020063 23.80550 13.71915 8.80551 0.149262 0.516067 -1.935528 18.38166 15.49195 4.55976 -1.118768 0.874975 -0.686134 17.66520 8.30127 5.32029 -8.153996 1.567455 -5.287160 15.30837 6.65552 4.01716 -34.283065 -74.851860 -62.158694 15.32869 7.45153 7.45190 -22.523284 -6.377180 3.159985 10.15938 9.10262 3.90271 -1.863816 5.967317 2.190299 10.17418 11.07410 7.10252 8.191643 -0.975087 -0.286754 7.80307 11.64997 4.18166 -4.589050 -0.621523 -4.376817 6.01713 11.26507 6.32573 -4.440385 -0.580024 0.483758 12.48349 13.28487 8.11332 0.772093 -2.194895 -0.471034 20.06530 10.22892 5.19765 -1.148912 -0.135234 0.302022 17.22720 14.57972 3.05495 1.273717 1.227832 1.444131 19.14442 17.46195 4.46707 -2.569332 -4.361899 4.282160 10.49028 7.38655 6.81453 55.999472 -14.476570 88.993523 11.87384 8.60860 10.92930 -0.151905 4.895722 -3.235923 22.30514 15.28986 1.67867 -0.000016 -0.001899 0.056570 15.63825 7.44542 4.64951 36.261029 74.670106 63.888553 16.63755 7.81452 7.26829 23.639721 5.339179 -1.454974 15.71212 4.83998 2.53423 -0.669891 8.935634 -4.184994 8.23541 9.79373 7.27246 -0.718104 0.663258 0.251504 9.08647 11.35067 6.69311 -1.293416 0.665620 -0.259849 9.83450 10.64223 3.63930 0.579501 -4.192948 0.414538 9.88892 6.92320 6.86049 -21.626064 -22.184834 9.197677 11.03795 7.08470 5.69280 3.231834 -0.298201 -5.082100 9.32770 7.40909 5.31311 -2.175351 -1.622430 -0.424279 5.45277 9.15073 4.33259 0.114499 -0.784022 0.113121 5.71641 8.75651 6.08119 0.783644 0.334086 -1.234810 6.79478 7.96687 4.83665 -0.396800 1.008920 -0.266159 6.91866 11.69471 3.25509 3.914698 0.072995 3.626458 5.03853 10.81767 6.55221 3.709274 1.740199 -1.191272 12.26355 10.70680 5.52220 4.285670 1.392268 -20.036261 13.28131 11.50601 8.05204 -1.775647 0.846995 -1.298023 16.06937 14.10674 4.34059 0.844839 2.393589 0.819492 12.81128 0.35988 0.39709 -0.005503 -0.000530 -0.001957 11.68632 6.01829 9.00920 0.421187 1.611099 1.033749 14.54445 7.45214 9.35146 -1.265254 -0.631455 0.531959 11.32413 9.37756 10.21692 -0.063207 -2.671495 1.419130 12.42177 9.70174 10.98554 -0.103475 -3.961596 0.392970 7.78434 7.88038 2.43360 0.087623 -0.253100 -0.450181 11.84710 15.49133 3.77220 0.047353 -0.039652 0.015867 19.35205 13.26904 6.05032 -0.142167 0.341988 -0.652482 25.43415 15.80487 6.44103 -1.512811 -1.355021 -0.732567 14.37195 11.70348 3.71721 0.005114 0.125539 0.138670 26.85684 18.40815 6.24553 -0.064060 -0.199455 -0.000537 12.10900 3.42252 6.77939 -0.008126 0.182141 0.032001 20.02003 8.34272 10.93158 -0.110016 -0.041663 -0.094032 15.85612 16.64806 5.05874 1.049075 -1.815546 0.368722 15.88906 15.98423 6.73321 0.922075 -1.629886 -1.388800 14.80823 15.45512 5.41880 1.743739 -0.587368 0.215390 17.14771 15.12956 2.22426 -0.219288 -0.491787 0.778448 18.79983 17.13380 5.93382 1.095846 1.105726 -4.245024 17.30926 8.50988 3.26245 1.357826 0.175725 2.436112 18.75294 8.03108 5.91495 5.483773 -1.968600 2.538642 13.99918 6.03884 4.41922 -0.691977 -0.757875 0.131914 14.87413 7.59458 2.83313 -0.154699 -0.461222 -1.042454 14.19078 8.51009 8.71693 0.203834 -0.770591 -1.369990 14.47078 5.78494 7.06537 0.722050 2.358716 0.819435 15.96735 8.63277 8.51007 -0.878102 -0.369544 -0.517995 17.39465 7.34011 8.64079 -0.977703 0.971591 -2.748495 16.57379 5.54348 2.28235 -1.780672 -2.360888 0.268751 16.02342 4.26430 3.16248 2.977171 -5.001693 5.157107 ----------------------------------------------------------------------------------- total drift: 0.006720 -0.024190 -0.021663 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -201.9048087614 eV energy without entropy= -201.1014891201 energy(sigma->0) = -201.63703555 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.721 1.539 0.018 2.279 2 0.863 2.028 0.192 3.083 3 0.671 1.467 0.016 2.155 4 0.894 0.746 0.000 1.640 5 0.888 0.790 0.000 1.678 6 0.664 1.289 0.013 1.965 7 0.784 0.834 0.176 1.794 8 0.686 1.018 0.353 2.057 9 0.818 0.882 0.127 1.827 10 0.941 0.490 0.000 1.431 11 0.784 0.674 0.067 1.525 12 0.949 0.458 0.001 1.407 13 0.868 0.446 0.055 1.368 14 0.759 0.706 0.086 1.551 15 0.904 1.538 0.722 3.165 16 0.784 0.997 0.345 2.127 17 1.308 2.618 0.003 3.929 18 1.312 2.736 0.007 4.055 19 1.280 2.768 0.007 4.055 20 1.252 2.874 0.008 4.133 21 1.322 2.535 0.000 3.857 22 1.321 2.534 0.000 3.854 23 1.264 2.800 0.008 4.071 24 1.316 2.580 0.003 3.899 25 1.148 2.799 0.117 4.064 26 1.031 1.929 0.011 2.971 27 1.134 1.587 0.000 2.721 28 1.152 2.469 0.026 3.648 29 1.072 2.103 0.014 3.189 30 1.038 2.033 0.018 3.089 31 0.156 0.002 0.000 0.159 32 0.134 0.005 0.000 0.139 33 0.085 0.000 0.000 0.086 34 0.262 0.016 0.001 0.280 35 0.133 0.004 0.000 0.137 36 0.163 0.002 0.000 0.166 37 0.158 0.002 0.000 0.160 38 0.152 0.002 0.000 0.154 39 0.154 0.002 0.000 0.156 40 0.101 0.001 0.000 0.103 41 0.125 0.003 0.000 0.128 42 0.226 0.002 0.000 0.227 43 0.095 0.000 0.000 0.095 44 0.076 0.000 0.000 0.076 45 0.100 0.000 0.000 0.100 46 0.123 0.000 0.000 0.123 47 0.116 0.001 0.000 0.116 48 0.129 0.002 0.000 0.132 49 0.120 0.002 0.000 0.122 50 0.103 0.000 0.000 0.103 51 0.100 0.000 0.000 0.100 52 0.094 0.000 0.000 0.094 53 0.097 0.000 0.000 0.097 54 0.102 0.000 0.000 0.102 55 0.100 0.000 0.000 0.100 56 0.104 0.000 0.000 0.104 57 0.102 0.000 0.000 0.102 58 0.142 0.002 0.000 0.144 59 0.144 0.002 0.000 0.145 60 0.139 0.002 0.000 0.141 61 0.147 0.005 0.000 0.152 62 0.092 0.000 0.000 0.092 63 0.106 0.000 0.000 0.106 64 0.174 0.001 0.000 0.176 65 0.150 0.001 0.000 0.150 66 0.136 0.001 0.000 0.137 67 0.105 0.001 0.000 0.106 68 0.110 0.000 0.000 0.110 69 0.106 0.001 0.000 0.107 70 0.091 0.000 0.000 0.091 71 0.139 0.002 0.000 0.142 72 0.201 0.007 0.000 0.208 -------------------------------------------------- tot 35.32 50.34 2.40 88.05 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 958.510 User time (sec): 831.310 System time (sec): 127.201 Elapsed time (sec): 958.820 Maximum memory used (kb): 1342028. Average memory used (kb): N/A Minor page faults: 532314 Major page faults: 0 Voluntary context switches: 18974