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 01:00:43 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.73 28 1.75 17 0.339 0.573 0.609- 33 0.98 7 1.65 18 0.283 0.490 0.526- 9 1.64 7 1.65 19 0.412 0.632 0.513- 40 0.97 8 1.68 20 0.410 0.639 0.330- 41 0.97 8 1.66 21 0.611 0.322 0.494- 54 0.98 12 1.66 22 0.605 0.446 0.431- 14 1.65 12 1.65 23 0.586 0.210 0.386- 61 0.97 13 1.68 24 0.601 0.211 0.212- 62 0.97 13 1.67 25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76 26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72 27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73 28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76 29 0.620 0.606 0.298- 70 1.02 69 1.02 16 1.73 30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72 31 0.354 0.505 0.372- 1 1.10 32 0.330 0.583 0.400- 1 1.10 33 0.363 0.605 0.596- 17 0.98 34 0.364 0.395 0.520- 2 1.10 35 0.355 0.418 0.633- 2 1.10 36 0.403 0.447 0.577- 2 1.10 37 0.491 0.558 0.411- 3 1.10 38 0.458 0.500 0.351- 3 1.10 39 0.460 0.496 0.469- 3 1.10 40 0.437 0.661 0.524- 19 0.97 41 0.439 0.647 0.302- 20 0.97 42 0.225 0.542 0.634- 9 1.49 43 0.205 0.523 0.478- 9 1.49 44 0.162 0.341 0.688- 10 1.49 45 0.198 0.437 0.761- 10 1.49 46 0.272 0.326 0.549- 11 1.49 47 0.193 0.294 0.544- 11 1.49 48 0.254 0.384 0.382- 26 1.02 49 0.199 0.370 0.376- 26 1.02 50 0.127 0.509 0.696- 27 1.02 51 0.105 0.455 0.622- 27 1.02 52 0.568 0.369 0.263- 4 1.10 53 0.623 0.342 0.290- 4 1.10 54 0.609 0.275 0.477- 21 0.98 55 0.504 0.412 0.418- 5 1.10 56 0.522 0.401 0.530- 5 1.10 57 0.506 0.330 0.465- 5 1.10 58 0.501 0.184 0.263- 6 1.10 59 0.501 0.262 0.205- 6 1.10 60 0.490 0.260 0.321- 6 1.10 61 0.589 0.161 0.384- 23 0.97 62 0.588 0.207 0.153- 24 0.97 63 0.671 0.462 0.541- 14 1.49 64 0.680 0.490 0.383- 14 1.49 65 0.612 0.661 0.604- 15 1.49 66 0.623 0.546 0.659- 15 1.49 67 0.560 0.625 0.416- 16 1.50 68 0.626 0.694 0.426- 16 1.49 69 0.604 0.568 0.268- 29 1.02 70 0.652 0.610 0.274- 29 1.02 71 0.714 0.582 0.652- 30 1.02 72 0.709 0.658 0.607- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.354808640 0.545416450 0.422466220 0.367401520 0.436455940 0.568892630 0.458964350 0.530258180 0.411882840 0.587181660 0.337284940 0.309428410 0.523290690 0.379183590 0.463129250 0.510333980 0.237564250 0.267931220 0.335709960 0.512378420 0.533457260 0.409956660 0.587711190 0.418214630 0.230483810 0.495978880 0.556142330 0.174836650 0.412999940 0.679460630 0.226445730 0.347255700 0.523592640 0.582440340 0.370685350 0.426469320 0.571219310 0.248218800 0.291555370 0.648746510 0.490622310 0.460073980 0.639777840 0.599451500 0.597545670 0.609305700 0.625409740 0.408311960 0.339045740 0.572634730 0.608731260 0.282839080 0.490341010 0.525520140 0.411651730 0.631945380 0.513381900 0.410333000 0.638599110 0.330437370 0.611103780 0.321719690 0.494476430 0.605014470 0.445822330 0.431393770 0.586487980 0.209513150 0.385777300 0.600899770 0.211266790 0.211629440 0.210864160 0.417279340 0.587589930 0.227686030 0.359582470 0.409982170 0.127303940 0.461292360 0.672321030 0.633214090 0.571680160 0.487133480 0.620465820 0.606100530 0.298347650 0.692464800 0.619232410 0.633912410 0.354358570 0.505002350 0.372413140 0.329872480 0.582546050 0.400435580 0.362788260 0.604824090 0.595683280 0.364067530 0.395448430 0.520411110 0.354727700 0.418381760 0.633393880 0.403120390 0.447428910 0.577167340 0.490827630 0.557655590 0.411259660 0.457579800 0.499505240 0.351065030 0.459901640 0.496159340 0.469310900 0.436877780 0.661306910 0.523599140 0.438699040 0.647269470 0.301722230 0.224743130 0.541685300 0.634111070 0.205010140 0.522607160 0.478424720 0.161967610 0.341290600 0.687603500 0.197882350 0.437355010 0.761341760 0.272375730 0.325627060 0.548519960 0.193319350 0.293891500 0.543947680 0.254102950 0.383672290 0.382110610 0.199204820 0.370363820 0.376044010 0.127140260 0.508905790 0.696015030 0.104650960 0.455360490 0.622493840 0.567747660 0.369025230 0.263464380 0.622509060 0.342397640 0.289840580 0.609479070 0.274587370 0.476942220 0.504266390 0.412034470 0.418488420 0.521935240 0.400913020 0.530458760 0.506379450 0.330419580 0.465459940 0.501005420 0.184451780 0.263279930 0.501057570 0.261696880 0.204557870 0.489900790 0.260424430 0.320677570 0.589210080 0.161167430 0.383528080 0.587717290 0.207168620 0.152880470 0.670778210 0.461910450 0.540757410 0.680460550 0.490286420 0.383428280 0.612202240 0.661494010 0.604123180 0.623362720 0.546430750 0.659159990 0.559562320 0.624621940 0.415731790 0.626325180 0.694273820 0.426137270 0.604058440 0.567678610 0.268421100 0.652031670 0.609674330 0.274207280 0.713871320 0.582008470 0.651657590 0.709475470 0.658289280 0.606622080 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) 0.35480864 0.54541645 0.42246622 0.36740152 0.43645594 0.56889263 0.45896435 0.53025818 0.41188284 0.58718166 0.33728494 0.30942841 0.52329069 0.37918359 0.46312925 0.51033398 0.23756425 0.26793122 0.33570996 0.51237842 0.53345726 0.40995666 0.58771119 0.41821463 0.23048381 0.49597888 0.55614233 0.17483665 0.41299994 0.67946063 0.22644573 0.34725570 0.52359264 0.58244034 0.37068535 0.42646932 0.57121931 0.24821880 0.29155537 0.64874651 0.49062231 0.46007398 0.63977784 0.59945150 0.59754567 0.60930570 0.62540974 0.40831196 0.33904574 0.57263473 0.60873126 0.28283908 0.49034101 0.52552014 0.41165173 0.63194538 0.51338190 0.41033300 0.63859911 0.33043737 0.61110378 0.32171969 0.49447643 0.60501447 0.44582233 0.43139377 0.58648798 0.20951315 0.38577730 0.60089977 0.21126679 0.21162944 0.21086416 0.41727934 0.58758993 0.22768603 0.35958247 0.40998217 0.12730394 0.46129236 0.67232103 0.63321409 0.57168016 0.48713348 0.62046582 0.60610053 0.29834765 0.69246480 0.61923241 0.63391241 0.35435857 0.50500235 0.37241314 0.32987248 0.58254605 0.40043558 0.36278826 0.60482409 0.59568328 0.36406753 0.39544843 0.52041111 0.35472770 0.41838176 0.63339388 0.40312039 0.44742891 0.57716734 0.49082763 0.55765559 0.41125966 0.45757980 0.49950524 0.35106503 0.45990164 0.49615934 0.46931090 0.43687778 0.66130691 0.52359914 0.43869904 0.64726947 0.30172223 0.22474313 0.54168530 0.63411107 0.20501014 0.52260716 0.47842472 0.16196761 0.34129060 0.68760350 0.19788235 0.43735501 0.76134176 0.27237573 0.32562706 0.54851996 0.19331935 0.29389150 0.54394768 0.25410295 0.38367229 0.38211061 0.19920482 0.37036382 0.37604401 0.12714026 0.50890579 0.69601503 0.10465096 0.45536049 0.62249384 0.56774766 0.36902523 0.26346438 0.62250906 0.34239764 0.28984058 0.60947907 0.27458737 0.47694222 0.50426639 0.41203447 0.41848842 0.52193524 0.40091302 0.53045876 0.50637945 0.33041958 0.46545994 0.50100542 0.18445178 0.26327993 0.50105757 0.26169688 0.20455787 0.48990079 0.26042443 0.32067757 0.58921008 0.16116743 0.38352808 0.58771729 0.20716862 0.15288047 0.67077821 0.46191045 0.54075741 0.68046055 0.49028642 0.38342828 0.61220224 0.66149401 0.60412318 0.62336272 0.54643075 0.65915999 0.55956232 0.62462194 0.41573179 0.62632518 0.69427382 0.42613727 0.60405844 0.56767861 0.26842110 0.65203167 0.60967433 0.27420728 0.71387132 0.58200847 0.65165759 0.70947547 0.65828928 0.60662208 position of ions in cartesian coordinates (Angst): 10.64425920 10.90832900 6.33699330 11.02204560 8.72911880 8.53338945 13.76893050 10.60516360 6.17824260 17.61544980 6.74569880 4.64142615 15.69872070 7.58367180 6.94693875 15.31001940 4.75128500 4.01896830 10.07129880 10.24756840 8.00185890 12.29869980 11.75422380 6.27321945 6.91451430 9.91957760 8.34213495 5.24509950 8.25999880 10.19190945 6.79337190 6.94511400 7.85388960 17.47321020 7.41370700 6.39703980 17.13657930 4.96437600 4.37333055 19.46239530 9.81244620 6.90110970 19.19333520 11.98903000 8.96318505 18.27917100 12.50819480 6.12467940 10.17137220 11.45269460 9.13096890 8.48517240 9.80682020 7.88280210 12.34955190 12.63890760 7.70072850 12.30999000 12.77198220 4.95656055 18.33311340 6.43439380 7.41714645 18.15043410 8.91644660 6.47090655 17.59463940 4.19026300 5.78665950 18.02699310 4.22533580 3.17444160 6.32592480 8.34558680 8.81384895 6.83058090 7.19164940 6.14973255 3.81911820 9.22584720 10.08481545 18.99642270 11.43360320 7.30700220 18.61397460 12.12201060 4.47521475 20.77394400 12.38464820 9.50868615 10.63075710 10.10004700 5.58619710 9.89617440 11.65092100 6.00653370 10.88364780 12.09648180 8.93524920 10.92202590 7.90896860 7.80616665 10.64183100 8.36763520 9.50090820 12.09361170 8.94857820 8.65751010 14.72482890 11.15311180 6.16889490 13.72739400 9.99010480 5.26597545 13.79704920 9.92318680 7.03966350 13.10633340 13.22613820 7.85398710 13.16097120 12.94538940 4.52583345 6.74229390 10.83370600 9.51166605 6.15030420 10.45214320 7.17637080 4.85902830 6.82581200 10.31405250 5.93647050 8.74710020 11.42012640 8.17127190 6.51254120 8.22779940 5.79958050 5.87783000 8.15921520 7.62308850 7.67344580 5.73165915 5.97614460 7.40727640 5.64066015 3.81420780 10.17811580 10.44022545 3.13952880 9.10720980 9.33740760 17.03242980 7.38050460 3.95196570 18.67527180 6.84795280 4.34760870 18.28437210 5.49174740 7.15413330 15.12799170 8.24068940 6.27732630 15.65805720 8.01826040 7.95688140 15.19138350 6.60839160 6.98189910 15.03016260 3.68903560 3.94919895 15.03172710 5.23393760 3.06836805 14.69702370 5.20848860 4.81016355 17.67630240 3.22334860 5.75292120 17.63151870 4.14337240 2.29320705 20.12334630 9.23820900 8.11136115 20.41381650 9.80572840 5.75142420 18.36606720 13.22988020 9.06184770 18.70088160 10.92861500 9.88739985 16.78686960 12.49243880 6.23597685 18.78975540 13.88547640 6.39205905 18.12175320 11.35357220 4.02631650 19.56095010 12.19348660 4.11310920 21.41613960 11.64016940 9.77486385 21.28426410 13.16578560 9.09933120 -------------------------------------------------------------------------------------------------------- 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 1508445. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2378 Maximum index for augmentation-charges 4250 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1619063E+04 (-0.4228129E+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 = 14855.22895913 -Hartree energ DENC = -20373.06713087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76892746 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01828800 eigenvalues EBANDS = -932.69931132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1619.06310859 eV energy without entropy = 1619.08139659 energy(sigma->0) = 1619.06920459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321011E+04 (-0.1242037E+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 = 14855.22895913 -Hartree energ DENC = -20373.06713087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76892746 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04762454 eigenvalues EBANDS = -2253.77576555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 298.05256690 eV energy without entropy = 298.00494236 energy(sigma->0) = 298.03669206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6521811E+03 (-0.6486086E+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 = 14855.22895913 -Hartree energ DENC = -20373.06713087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76892746 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01906605 eigenvalues EBANDS = -2905.92830040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.12852644 eV energy without entropy = -354.14759249 energy(sigma->0) = -354.13488179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7914258E+02 (-0.7880203E+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 = 14855.22895913 -Hartree energ DENC = -20373.06713087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76892746 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03045660 eigenvalues EBANDS = -2985.08226613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27110162 eV energy without entropy = -433.30155822 energy(sigma->0) = -433.28125382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1844720E+01 (-0.1842459E+01) number of electron 184.0000007 magnetization augmentation part 8.2945155 magnetization Broyden mixing: rms(total) = 0.42670E+01 rms(broyden)= 0.42644E+01 rms(prec ) = 0.44272E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -20373.06713087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76892746 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03065661 eigenvalues EBANDS = -2986.92718574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11582121 eV energy without entropy = -435.14647782 energy(sigma->0) = -435.12604008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4605320E+02 (-0.1504914E+02) number of electron 184.0000004 magnetization augmentation part 6.3975147 magnetization Broyden mixing: rms(total) = 0.20843E+01 rms(broyden)= 0.20835E+01 rms(prec ) = 0.21222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -20799.90338314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12309035 PAW double counting = 10130.58996218 -9985.10676045 entropy T*S EENTRO = 0.04475436 eigenvalues EBANDS = -2534.28095388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06262586 eV energy without entropy = -389.10738022 energy(sigma->0) = -389.07754398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3492233E+01 (-0.1262284E+01) number of electron 184.0000003 magnetization augmentation part 6.1013749 magnetization Broyden mixing: rms(total) = 0.10425E+01 rms(broyden)= 0.10423E+01 rms(prec ) = 0.10677E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -20940.10732540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33230516 PAW double counting = 15041.02113302 -14896.25905974 entropy T*S EENTRO = 0.04702255 eigenvalues EBANDS = -2398.07513350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57039318 eV energy without entropy = -385.61741573 energy(sigma->0) = -385.58606736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1430219E+01 (-0.2650108E+00) number of electron 184.0000003 magnetization augmentation part 6.1986262 magnetization Broyden mixing: rms(total) = 0.43003E+00 rms(broyden)= 0.42996E+00 rms(prec ) = 0.44848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 2.2647 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21010.17935741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29835760 PAW double counting = 17265.40923771 -17120.85628987 entropy T*S EENTRO = 0.01607021 eigenvalues EBANDS = -2330.29885677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14017379 eV energy without entropy = -384.15624400 energy(sigma->0) = -384.14553052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5745268E+00 (-0.6172764E-01) number of electron 184.0000003 magnetization augmentation part 6.1696248 magnetization Broyden mixing: rms(total) = 0.10452E+00 rms(broyden)= 0.10443E+00 rms(prec ) = 0.12399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 2.2650 1.0403 1.0403 1.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21090.41354307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48234453 PAW double counting = 18942.19738560 -18797.94683826 entropy T*S EENTRO = 0.03438694 eigenvalues EBANDS = -2253.39004751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56564703 eV energy without entropy = -383.60003397 energy(sigma->0) = -383.57710934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5034783E-01 (-0.3589535E-01) number of electron 184.0000002 magnetization augmentation part 6.1560114 magnetization Broyden mixing: rms(total) = 0.11549E+00 rms(broyden)= 0.11521E+00 rms(prec ) = 0.13260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2030 2.2723 1.2997 1.0121 1.0121 0.4189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21113.18166460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10054726 PAW double counting = 19012.42429317 -18868.12371531 entropy T*S EENTRO = 0.04051476 eigenvalues EBANDS = -2231.24593920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51529920 eV energy without entropy = -383.55581396 energy(sigma->0) = -383.52880412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2113587E-01 (-0.2179264E-01) number of electron 184.0000003 magnetization augmentation part 6.1553693 magnetization Broyden mixing: rms(total) = 0.73421E-01 rms(broyden)= 0.73091E-01 rms(prec ) = 0.87352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1170 2.2642 1.3452 0.9938 0.9938 0.7831 0.3219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21117.44050046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19040003 PAW double counting = 19018.76017811 -18874.44242082 entropy T*S EENTRO = 0.04457862 eigenvalues EBANDS = -2227.07706353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49416333 eV energy without entropy = -383.53874195 energy(sigma->0) = -383.50902287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1160797E-01 (-0.3500781E-02) number of electron 184.0000003 magnetization augmentation part 6.1553186 magnetization Broyden mixing: rms(total) = 0.54434E-01 rms(broyden)= 0.54380E-01 rms(prec ) = 0.68856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 2.1954 2.1954 1.1050 1.1050 0.7362 0.7362 0.3540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21125.62670498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34403902 PAW double counting = 19017.79448725 -18873.44438905 entropy T*S EENTRO = 0.04411645 eigenvalues EBANDS = -2219.06476879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48255536 eV energy without entropy = -383.52667181 energy(sigma->0) = -383.49726084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1132124E-01 (-0.1387964E-01) number of electron 184.0000002 magnetization augmentation part 6.1559255 magnetization Broyden mixing: rms(total) = 0.71257E-01 rms(broyden)= 0.70983E-01 rms(prec ) = 0.81270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 2.3021 2.3021 1.1382 1.1382 0.8456 0.8456 0.3394 0.3394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21145.25303879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67403625 PAW double counting = 18985.61653083 -18841.19573395 entropy T*S EENTRO = 0.04454109 eigenvalues EBANDS = -2199.82823428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47123411 eV energy without entropy = -383.51577520 energy(sigma->0) = -383.48608114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.9051734E-02 (-0.5556137E-02) number of electron 184.0000002 magnetization augmentation part 6.1540013 magnetization Broyden mixing: rms(total) = 0.32287E-01 rms(broyden)= 0.32062E-01 rms(prec ) = 0.41792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 2.6619 2.6619 1.0640 1.0640 1.0123 1.0123 0.4761 0.4761 0.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21152.73806694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81842019 PAW double counting = 18989.53846751 -18845.10720393 entropy T*S EENTRO = 0.04401982 eigenvalues EBANDS = -2192.48848377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46218238 eV energy without entropy = -383.50620220 energy(sigma->0) = -383.47685565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1978521E-02 (-0.8103076E-03) number of electron 184.0000003 magnetization augmentation part 6.1522733 magnetization Broyden mixing: rms(total) = 0.19668E-01 rms(broyden)= 0.19570E-01 rms(prec ) = 0.26552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 3.0422 2.5483 1.0992 1.0992 1.1344 1.1344 0.9962 0.4591 0.4591 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21164.84439729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01526707 PAW double counting = 18975.40314580 -18830.94956253 entropy T*S EENTRO = 0.04459666 eigenvalues EBANDS = -2180.60387534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46416090 eV energy without entropy = -383.50875756 energy(sigma->0) = -383.47902645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9045667E-02 (-0.4116003E-03) number of electron 184.0000003 magnetization augmentation part 6.1503500 magnetization Broyden mixing: rms(total) = 0.14921E-01 rms(broyden)= 0.14918E-01 rms(prec ) = 0.20276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 3.3876 2.5253 1.4323 1.4323 1.1034 1.1034 0.9579 0.9104 0.4628 0.4628 0.2991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21172.20535750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09262140 PAW double counting = 18963.79790656 -18819.33825682 entropy T*S EENTRO = 0.04469550 eigenvalues EBANDS = -2173.33548044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47320657 eV energy without entropy = -383.51790207 energy(sigma->0) = -383.48810507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1511756E-01 (-0.4933100E-03) number of electron 184.0000003 magnetization augmentation part 6.1501118 magnetization Broyden mixing: rms(total) = 0.11867E-01 rms(broyden)= 0.11824E-01 rms(prec ) = 0.15002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 4.4613 2.5066 2.2482 1.0427 1.0427 1.1655 1.1655 0.9188 0.9188 0.4585 0.4585 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21181.19263814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15775191 PAW double counting = 18947.60532265 -18803.14047400 entropy T*S EENTRO = 0.04590118 eigenvalues EBANDS = -2164.43485244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48832412 eV energy without entropy = -383.53422530 energy(sigma->0) = -383.50362452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8525059E-02 (-0.2968857E-03) number of electron 184.0000003 magnetization augmentation part 6.1494104 magnetization Broyden mixing: rms(total) = 0.80958E-02 rms(broyden)= 0.80757E-02 rms(prec ) = 0.95848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 4.6342 2.5054 2.3327 1.0831 1.0831 1.1392 1.1392 0.9992 0.6972 0.6972 0.4589 0.4589 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21187.22498226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20341086 PAW double counting = 18939.83462848 -18795.36851141 entropy T*S EENTRO = 0.04646527 eigenvalues EBANDS = -2158.45852485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49684918 eV energy without entropy = -383.54331446 energy(sigma->0) = -383.51233761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4896839E-02 (-0.6435742E-04) number of electron 184.0000003 magnetization augmentation part 6.1492746 magnetization Broyden mixing: rms(total) = 0.83465E-02 rms(broyden)= 0.83407E-02 rms(prec ) = 0.95078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 4.7535 2.4556 2.4556 1.1437 1.1437 1.1230 1.1230 0.8415 0.8415 1.0172 0.8250 0.4584 0.4584 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21188.46413937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20363800 PAW double counting = 18941.08555778 -18796.61980409 entropy T*S EENTRO = 0.04715311 eigenvalues EBANDS = -2157.22481619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50174602 eV energy without entropy = -383.54889913 energy(sigma->0) = -383.51746373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4432572E-02 (-0.3561856E-04) number of electron 184.0000003 magnetization augmentation part 6.1492952 magnetization Broyden mixing: rms(total) = 0.65153E-02 rms(broyden)= 0.65112E-02 rms(prec ) = 0.76721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 5.1125 2.5030 2.4328 1.3222 1.3222 0.9552 0.9552 1.0892 1.0892 1.0262 0.7772 0.7205 0.4585 0.4585 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21189.51069532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20476084 PAW double counting = 18946.03863590 -18801.57264471 entropy T*S EENTRO = 0.04823964 eigenvalues EBANDS = -2156.18513968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50617859 eV energy without entropy = -383.55441824 energy(sigma->0) = -383.52225848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3822637E-02 (-0.3845797E-04) number of electron 184.0000003 magnetization augmentation part 6.1493848 magnetization Broyden mixing: rms(total) = 0.64035E-02 rms(broyden)= 0.63949E-02 rms(prec ) = 0.75228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 5.1922 2.5392 2.3478 1.4308 1.4308 0.9009 0.9009 1.0722 1.0722 1.0769 0.8490 0.8490 0.4585 0.4585 0.2990 0.7399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21190.49800613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20084310 PAW double counting = 18946.30537283 -18801.83795823 entropy T*S EENTRO = 0.04972832 eigenvalues EBANDS = -2155.20064585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51000123 eV energy without entropy = -383.55972955 energy(sigma->0) = -383.52657734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2878372E-03 (-0.1564419E-04) number of electron 184.0000003 magnetization augmentation part 6.1494686 magnetization Broyden mixing: rms(total) = 0.57717E-02 rms(broyden)= 0.57708E-02 rms(prec ) = 0.68011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 5.3661 2.5322 2.3519 1.3257 1.4690 1.4690 1.1918 1.0811 1.0811 0.8705 0.8705 0.8796 0.8200 0.4584 0.4584 0.2990 0.5194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21190.51046309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20143104 PAW double counting = 18946.17248864 -18801.70469569 entropy T*S EENTRO = 0.04888226 eigenvalues EBANDS = -2155.18802129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50971339 eV energy without entropy = -383.55859566 energy(sigma->0) = -383.52600748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8660935E-03 (-0.1500692E-04) number of electron 184.0000003 magnetization augmentation part 6.1495754 magnetization Broyden mixing: rms(total) = 0.49927E-02 rms(broyden)= 0.49903E-02 rms(prec ) = 0.59396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 6.0187 2.3573 2.5545 2.5545 1.5393 1.5393 1.2420 1.1231 1.1231 0.8857 0.8857 0.9410 0.9410 0.7177 0.7177 0.4585 0.4585 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21190.76043085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20160233 PAW double counting = 18946.73985905 -18802.27174275 entropy T*S EENTRO = 0.04815191 eigenvalues EBANDS = -2154.93868390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51057949 eV energy without entropy = -383.55873140 energy(sigma->0) = -383.52663012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.3158370E-02 (-0.4898976E-04) number of electron 184.0000003 magnetization augmentation part 6.1495965 magnetization Broyden mixing: rms(total) = 0.29524E-02 rms(broyden)= 0.29081E-02 rms(prec ) = 0.35230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5152 6.6854 2.7477 3.0842 2.3779 1.6690 1.3302 1.3302 1.1819 1.1819 0.9702 0.9702 0.8785 0.8785 0.7612 0.7630 0.7630 0.4585 0.4585 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21191.46588874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20247948 PAW double counting = 18949.68402408 -18805.21577503 entropy T*S EENTRO = 0.04596767 eigenvalues EBANDS = -2154.23521005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51373786 eV energy without entropy = -383.55970553 energy(sigma->0) = -383.52906042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2583243E-02 (-0.5458531E-04) number of electron 184.0000003 magnetization augmentation part 6.1494484 magnetization Broyden mixing: rms(total) = 0.32821E-02 rms(broyden)= 0.32729E-02 rms(prec ) = 0.36134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 6.8792 2.8907 3.2056 2.3368 2.0010 1.2589 1.2589 1.2050 1.2050 1.0110 1.0110 0.8589 0.8589 0.8003 0.8003 0.7652 0.2990 0.4585 0.4585 0.4993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21191.85093834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19775885 PAW double counting = 18949.87667528 -18805.40851878 entropy T*S EENTRO = 0.04470838 eigenvalues EBANDS = -2153.84667121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51632110 eV energy without entropy = -383.56102948 energy(sigma->0) = -383.53122389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1287017E-02 (-0.1171956E-04) number of electron 184.0000003 magnetization augmentation part 6.1493841 magnetization Broyden mixing: rms(total) = 0.37739E-02 rms(broyden)= 0.37704E-02 rms(prec ) = 0.39962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 7.0014 2.9335 3.1905 2.2680 2.0444 1.1712 1.1712 1.2398 1.2398 1.0167 1.0167 0.8584 0.8584 0.9384 0.9384 0.7673 0.2990 0.4585 0.4585 0.4936 0.4936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21191.92724212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19589298 PAW double counting = 18950.09420366 -18805.62592026 entropy T*S EENTRO = 0.04406490 eigenvalues EBANDS = -2153.76927201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51760812 eV energy without entropy = -383.56167302 energy(sigma->0) = -383.53229642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5104400E-03 (-0.3019590E-05) number of electron 184.0000003 magnetization augmentation part 6.1494746 magnetization Broyden mixing: rms(total) = 0.33673E-02 rms(broyden)= 0.33666E-02 rms(prec ) = 0.35755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 7.2950 3.0546 3.2190 2.3801 1.8153 1.8153 1.6474 1.6474 1.3438 1.0994 1.0994 0.8596 0.8596 0.9474 0.9474 0.7452 0.2990 0.4585 0.4585 0.5865 0.5865 0.5013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21191.95548734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19494140 PAW double counting = 18949.55153661 -18805.08293288 entropy T*S EENTRO = 0.04379109 eigenvalues EBANDS = -2153.74063218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51811856 eV energy without entropy = -383.56190965 energy(sigma->0) = -383.53271559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.2238077E-02 (-0.1505119E-04) number of electron 184.0000003 magnetization augmentation part 6.1495262 magnetization Broyden mixing: rms(total) = 0.15044E-02 rms(broyden)= 0.14912E-02 rms(prec ) = 0.16733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5896 7.6448 3.0755 3.8836 2.6023 2.6023 2.1723 1.4012 1.4012 1.1774 1.1774 1.1045 1.1045 0.8552 0.8552 0.7989 0.7989 0.7789 0.7202 0.7202 0.2990 0.4585 0.4585 0.4704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21191.96809235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19114405 PAW double counting = 18949.22384456 -18804.75496848 entropy T*S EENTRO = 0.04261853 eigenvalues EBANDS = -2153.72556767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52035663 eV energy without entropy = -383.56297516 energy(sigma->0) = -383.53456281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1357561E-02 (-0.1983246E-04) number of electron 184.0000003 magnetization augmentation part 6.1495695 magnetization Broyden mixing: rms(total) = 0.12733E-02 rms(broyden)= 0.12695E-02 rms(prec ) = 0.13571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5757 7.8395 4.2847 3.0687 2.5705 2.5705 1.7851 1.3848 1.3848 1.3486 1.3486 1.0513 1.0513 0.9798 0.9798 0.8703 0.8703 0.8132 0.2990 0.4585 0.4585 0.6712 0.6291 0.6291 0.4692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21191.99270991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18814361 PAW double counting = 18949.25707766 -18804.78814155 entropy T*S EENTRO = 0.04222511 eigenvalues EBANDS = -2153.69897384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52171420 eV energy without entropy = -383.56393931 energy(sigma->0) = -383.53578923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1527671E-03 (-0.2144496E-05) number of electron 184.0000003 magnetization augmentation part 6.1494873 magnetization Broyden mixing: rms(total) = 0.76470E-03 rms(broyden)= 0.76402E-03 rms(prec ) = 0.85108E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5800 7.9774 4.4108 3.0650 2.6149 2.6149 2.1641 1.4094 1.4094 1.2405 1.2405 1.1227 1.1227 0.9583 0.9583 0.8604 0.8604 0.8177 0.8177 0.2990 0.4585 0.4585 0.7469 0.6993 0.6993 0.4748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.02236884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18797896 PAW double counting = 18949.73841527 -18805.26977540 entropy T*S EENTRO = 0.04233639 eigenvalues EBANDS = -2153.66911807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52186696 eV energy without entropy = -383.56420335 energy(sigma->0) = -383.53597909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1926809E-03 (-0.1028605E-05) number of electron 184.0000003 magnetization augmentation part 6.1494255 magnetization Broyden mixing: rms(total) = 0.41429E-03 rms(broyden)= 0.41396E-03 rms(prec ) = 0.49476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6067 8.2080 4.9036 3.0608 2.6181 2.6181 2.0454 1.4772 1.4772 1.2794 1.2794 1.3335 1.3335 1.0840 1.0840 0.8417 0.8417 0.8772 0.8772 0.2990 0.4585 0.4585 0.6798 0.6798 0.7489 0.7350 0.4752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.03775043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18791480 PAW double counting = 18949.78312086 -18805.31461070 entropy T*S EENTRO = 0.04242847 eigenvalues EBANDS = -2153.65382738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52205964 eV energy without entropy = -383.56448812 energy(sigma->0) = -383.53620247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1501782E-03 (-0.9537040E-06) number of electron 184.0000003 magnetization augmentation part 6.1494090 magnetization Broyden mixing: rms(total) = 0.38721E-03 rms(broyden)= 0.38635E-03 rms(prec ) = 0.43355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6310 8.3454 5.0876 3.0571 2.7719 2.7719 2.3034 1.6905 1.6905 1.3782 1.3782 1.2751 1.2751 1.0389 1.0389 0.8542 0.8542 0.9035 0.9035 0.8161 0.8161 0.2990 0.4585 0.4585 0.7253 0.6855 0.6855 0.4747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.05582076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18776754 PAW double counting = 18949.81768539 -18805.34924061 entropy T*S EENTRO = 0.04258800 eigenvalues EBANDS = -2153.63585411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52220982 eV energy without entropy = -383.56479782 energy(sigma->0) = -383.53640582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1088720E-03 (-0.1496965E-05) number of electron 184.0000003 magnetization augmentation part 6.1493869 magnetization Broyden mixing: rms(total) = 0.42076E-03 rms(broyden)= 0.41934E-03 rms(prec ) = 0.44384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6267 8.4785 5.0820 3.0554 2.7519 2.7519 2.0504 2.0504 1.7824 1.3603 1.3603 1.2209 1.2209 1.0675 1.0675 1.1240 1.1240 0.8471 0.8471 0.8676 0.8676 0.2990 0.4585 0.4585 0.8201 0.6773 0.6773 0.7060 0.4749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.07564447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18784779 PAW double counting = 18949.74333238 -18805.27494752 entropy T*S EENTRO = 0.04286582 eigenvalues EBANDS = -2153.61643743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52231869 eV energy without entropy = -383.56518452 energy(sigma->0) = -383.53660730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.2898770E-04 (-0.1118205E-05) number of electron 184.0000003 magnetization augmentation part 6.1493887 magnetization Broyden mixing: rms(total) = 0.52113E-03 rms(broyden)= 0.52044E-03 rms(prec ) = 0.54357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6235 8.5005 5.1500 3.0545 2.6893 2.6893 2.4471 2.4471 1.8859 1.3391 1.3391 1.2555 1.2555 1.1463 1.1463 1.0461 1.0461 0.8593 0.8593 0.8645 0.8645 0.2990 0.8148 0.4585 0.4585 0.6818 0.6818 0.6632 0.6632 0.4741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.08480769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18774910 PAW double counting = 18949.70656141 -18805.23812117 entropy T*S EENTRO = 0.04301321 eigenvalues EBANDS = -2153.60740728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52234768 eV energy without entropy = -383.56536089 energy(sigma->0) = -383.53668542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.2123355E-04 (-0.3469910E-06) number of electron 184.0000003 magnetization augmentation part 6.1493835 magnetization Broyden mixing: rms(total) = 0.40038E-03 rms(broyden)= 0.39961E-03 rms(prec ) = 0.41865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6434 8.6238 5.1453 3.0539 3.1040 3.1040 2.5648 2.5648 1.3368 1.3368 1.5091 1.5091 1.1956 1.1956 1.2098 0.9863 0.9863 1.0253 1.0253 0.8578 0.8578 0.2990 0.4585 0.4585 0.6874 0.6874 0.7957 0.7957 0.7749 0.6784 0.4746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.09459399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18776395 PAW double counting = 18949.67070074 -18805.20226812 entropy T*S EENTRO = 0.04315343 eigenvalues EBANDS = -2153.59778966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52236892 eV energy without entropy = -383.56552235 energy(sigma->0) = -383.53675339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2054703E-04 (-0.4170478E-06) number of electron 184.0000003 magnetization augmentation part 6.1493907 magnetization Broyden mixing: rms(total) = 0.25927E-03 rms(broyden)= 0.25803E-03 rms(prec ) = 0.27302E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 8.5917 5.0797 3.0536 3.6573 3.6573 2.4773 2.4773 1.6014 1.6014 1.4066 1.4066 1.2430 1.2430 1.1908 1.0665 1.0665 1.0078 1.0078 0.8628 0.8628 0.2990 0.4585 0.4585 0.7746 0.7746 0.6866 0.6866 0.8011 0.6809 0.6809 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.10437715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18762379 PAW double counting = 18949.62570699 -18805.15724777 entropy T*S EENTRO = 0.04329061 eigenvalues EBANDS = -2153.58805065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52238946 eV energy without entropy = -383.56568007 energy(sigma->0) = -383.53681966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1952229E-04 (-0.2964414E-06) number of electron 184.0000003 magnetization augmentation part 6.1493955 magnetization Broyden mixing: rms(total) = 0.95633E-04 rms(broyden)= 0.90920E-04 rms(prec ) = 0.10698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6885 8.7000 5.1684 4.1099 4.1099 3.0535 2.5141 2.5141 1.7599 1.7599 1.3753 1.3753 1.2256 1.2256 1.1729 1.1729 1.1026 1.1026 0.2990 0.8559 0.8559 0.9051 0.9051 0.9681 0.4585 0.4585 0.6846 0.6846 0.8103 0.8103 0.7274 0.6906 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.11574587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18756707 PAW double counting = 18949.67390975 -18805.20545704 entropy T*S EENTRO = 0.04344835 eigenvalues EBANDS = -2153.57679598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52240898 eV energy without entropy = -383.56585733 energy(sigma->0) = -383.53689177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1775486E-04 (-0.3068050E-06) number of electron 184.0000003 magnetization augmentation part 6.1493987 magnetization Broyden mixing: rms(total) = 0.94429E-04 rms(broyden)= 0.93569E-04 rms(prec ) = 0.10274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6781 8.7301 5.2130 4.2683 4.2683 3.0535 2.5666 2.5666 1.8049 1.8049 1.3183 1.3183 1.3659 1.3659 1.1688 1.1688 1.0993 1.0709 1.0709 0.8564 0.8564 0.9076 0.9076 0.2990 0.4585 0.4585 0.6854 0.6854 0.7902 0.7902 0.7472 0.6190 0.6190 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.12086354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18756602 PAW double counting = 18949.71315095 -18805.24469806 entropy T*S EENTRO = 0.04349232 eigenvalues EBANDS = -2153.57173916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52242674 eV energy without entropy = -383.56591906 energy(sigma->0) = -383.53692418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6160775E-05 (-0.7964912E-07) number of electron 184.0000003 magnetization augmentation part 6.1493987 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.22895913 -Hartree energ DENC = -21192.12200461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18764218 PAW double counting = 18949.71707397 -18805.24864003 entropy T*S EENTRO = 0.04346987 eigenvalues EBANDS = -2153.57063902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52243290 eV energy without entropy = -383.56590278 energy(sigma->0) = -383.53692286 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.6036 2 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-.672E+02 -.726E+02 0.137E+02 0.708E+02 0.781E+02 -.165E+02 -.356E+01 -.554E+01 0.278E+01 0.108E-03 0.869E-04 -.170E-04 ----------------------------------------------------------------------------------------------- -.426E+02 0.218E+02 0.926E+02 -.568E-13 -.327E-12 -.959E-13 0.426E+02 -.219E+02 -.926E+02 -.155E-02 -.258E-02 0.252E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.64426 10.90833 6.33699 -0.008247 0.003598 -0.003496 11.02205 8.72912 8.53339 0.000009 -0.003426 0.000719 13.76893 10.60516 6.17824 0.010140 -0.003724 -0.000503 17.61545 6.74570 4.64143 0.004169 -0.001815 -0.001109 15.69872 7.58367 6.94694 -0.009805 -0.011786 -0.001402 15.31002 4.75128 4.01897 -0.004574 -0.000346 0.002666 10.07130 10.24757 8.00186 0.029761 0.003282 0.009816 12.29870 11.75422 6.27322 -0.005313 0.014623 -0.005250 6.91451 9.91958 8.34213 0.016814 -0.001914 -0.006436 5.24510 8.26000 10.19191 -0.000767 -0.005397 0.002153 6.79337 6.94511 7.85389 0.002871 0.002201 0.003192 17.47321 7.41371 6.39704 0.026545 0.004669 -0.005015 17.13658 4.96438 4.37333 -0.003902 -0.003564 -0.002617 19.46240 9.81245 6.90111 0.005800 0.005465 0.007817 19.19334 11.98903 8.96319 -0.125920 -0.035255 -0.020355 18.27917 12.50819 6.12468 0.025620 -0.021590 -0.132582 10.17137 11.45269 9.13097 -0.016540 -0.014050 0.003384 8.48517 9.80682 7.88280 -0.023082 -0.006138 0.001353 12.34955 12.63891 7.70073 -0.013516 0.009814 0.009260 12.30999 12.77198 4.95656 -0.029667 0.021622 0.006456 18.33311 6.43439 7.41715 0.025440 -0.027227 -0.002469 18.15043 8.91645 6.47091 -0.005612 -0.008310 0.001637 17.59464 4.19026 5.78666 0.003603 -0.004375 0.003487 18.02699 4.22534 3.17444 0.003177 0.000911 -0.018115 6.32592 8.34559 8.81385 -0.004381 0.002584 -0.003196 6.83058 7.19165 6.14973 -0.011255 -0.003564 -0.004809 3.81912 9.22585 10.08482 -0.002505 -0.003367 -0.004838 18.99642 11.43360 7.30700 0.008231 0.012526 0.022425 18.61397 12.12201 4.47521 -0.072468 0.014899 0.115634 20.77394 12.38465 9.50869 0.155502 0.044474 0.021903 10.63076 10.10005 5.58620 0.004789 -0.001183 -0.002143 9.89617 11.65092 6.00653 -0.012730 0.002009 -0.001866 10.88365 12.09648 8.93525 0.009626 0.005026 -0.005946 10.92203 7.90897 7.80617 0.000559 -0.002845 0.000662 10.64183 8.36764 9.50091 0.001817 0.000784 0.000052 12.09361 8.94858 8.65751 -0.006378 0.000320 -0.001478 14.72483 11.15311 6.16889 -0.002038 0.023566 -0.004248 13.72739 9.99010 5.26598 -0.014535 0.010491 -0.011341 13.79705 9.92319 7.03966 -0.025473 0.013501 0.014283 13.10633 13.22614 7.85399 0.003579 0.008902 0.000218 13.16097 12.94539 4.52583 0.012294 0.006037 -0.005360 6.74229 10.83371 9.51167 0.000004 -0.001692 -0.001039 6.15030 10.45214 7.17637 -0.001283 -0.001230 -0.002888 4.85903 6.82581 10.31405 0.002157 0.000757 0.004518 5.93647 8.74710 11.42013 0.003316 0.004814 -0.000999 8.17127 6.51254 8.22780 0.001124 -0.002505 -0.000880 5.79958 5.87783 8.15922 -0.006575 -0.006441 0.000626 7.62309 7.67345 5.73166 0.001849 -0.000321 -0.000282 5.97614 7.40728 5.64066 0.001822 -0.000414 0.001306 3.81421 10.17812 10.44023 0.000579 0.002901 -0.001123 3.13953 9.10721 9.33741 0.006008 0.000937 0.007484 17.03243 7.38050 3.95197 0.004172 0.001825 0.004992 18.67527 6.84795 4.34761 0.001589 0.001828 -0.002942 18.28437 5.49175 7.15413 0.008536 0.004627 0.006627 15.12799 8.24069 6.27733 0.005181 -0.004960 -0.029900 15.65806 8.01826 7.95688 0.008230 -0.008392 0.019732 15.19138 6.60839 6.98190 0.010319 -0.037069 0.011618 15.03016 3.68904 3.94920 0.007876 -0.002595 0.003755 15.03173 5.23394 3.06837 -0.001606 0.000953 0.002432 14.69702 5.20849 4.81016 -0.000993 -0.000301 0.005963 17.67630 3.22335 5.75292 0.006053 0.009598 -0.004435 17.63152 4.14337 2.29321 0.002368 0.004742 0.010652 20.12335 9.23821 8.11136 -0.002559 0.000735 -0.006600 20.41382 9.80573 5.75142 -0.000035 -0.002376 -0.003569 18.36607 13.22988 9.06185 0.009422 -0.004040 -0.009496 18.70088 10.92861 9.88740 0.006389 0.000698 -0.005675 16.78687 12.49244 6.23598 -0.004946 0.006407 0.006928 18.78976 13.88548 6.39206 -0.004011 -0.007463 0.001785 18.12175 11.35357 4.02632 -0.014576 -0.008269 -0.008267 19.56095 12.19349 4.11311 0.053489 0.000940 -0.013680 21.41614 11.64017 9.77486 -0.029292 0.030919 -0.007834 21.28426 13.16579 9.09933 -0.026245 -0.036041 0.028643 ----------------------------------------------------------------------------------- total drift: -0.011899 -0.034481 0.017740 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5224329004 eV energy without entropy= -383.5659027753 energy(sigma->0) = -383.53692286 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.495 0.013 2.179 2 0.672 1.504 0.017 2.194 3 0.672 1.506 0.017 2.196 4 0.672 1.492 0.013 2.177 5 0.673 1.508 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.960 8 0.672 0.961 0.318 1.951 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.898 11 0.680 0.981 0.235 1.896 12 0.667 0.961 0.335 1.963 13 0.672 0.958 0.318 1.949 14 0.674 0.967 0.273 1.913 15 0.678 0.983 0.239 1.900 16 0.679 0.977 0.238 1.894 17 1.244 2.948 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.245 2.943 0.011 4.199 21 1.245 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.962 2.236 0.014 3.212 30 0.964 2.236 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.165 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508445. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 317.200 User time (sec): 311.389 System time (sec): 5.811 Elapsed time (sec): 317.358 Maximum memory used (kb): 2887384. Average memory used (kb): N/A Minor page faults: 285138 Major page faults: 0 Voluntary context switches: 3717