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 06:15:10 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 0.249 0.521 0.381- 31 1.10 32 1.13 8 1.79 7 1.81 2 0.303 0.388 0.338- 34 1.09 36 1.09 35 1.09 7 1.87 3 0.173 0.450 0.284- 37 1.10 39 1.10 38 1.11 8 1.87 4 0.708 0.674 0.431- 12 1.52 5 0.713 0.638 0.799- 6 0.563 0.777 0.425- 59 1.12 60 1.13 58 1.14 13 2.16 7 0.299 0.482 0.340- 17 1.67 18 1.71 1 1.81 2 1.87 8 0.205 0.529 0.301- 20 1.63 19 1.68 1 1.79 3 1.87 9 0.382 0.533 0.402- 42 1.33 43 1.69 18 1.73 25 2.15 10 0.381 0.397 0.190- 11 0.398 0.404 0.554- 46 1.62 47 1.64 26 1.81 25 1.95 12 0.684 0.622 0.488- 52 1.48 4 1.52 13 0.627 0.747 0.374- 23 1.73 24 1.79 6 2.16 14 0.609 0.420 0.386- 64 1.43 63 1.68 28 1.88 22 1.88 15 0.537 0.327 0.316- 65 1.51 28 1.54 66 1.55 30 1.88 16 0.535 0.369 0.520- 29 1.48 68 1.60 67 1.61 28 2.05 17 0.314 0.502 0.236- 33 1.04 7 1.67 18 0.326 0.524 0.423- 7 1.71 9 1.73 19 0.230 0.565 0.213- 40 1.03 8 1.68 20 0.169 0.583 0.339- 41 1.00 8 1.63 21 0.529 0.615 0.414- 22 0.637 0.504 0.401- 14 1.88 23 0.613 0.721 0.268- 61 1.02 13 1.73 24 0.665 0.816 0.381- 62 1.07 13 1.79 25 0.382 0.428 0.432- 11 1.95 9 2.15 26 0.375 0.449 0.647- 48 0.99 49 1.00 11 1.81 27 0.183 0.632 0.881- 28 0.554 0.374 0.389- 15 1.54 14 1.88 16 2.05 29 0.574 0.387 0.578- 69 1.08 70 1.12 16 1.48 30 0.566 0.257 0.258- 72 0.94 71 0.99 15 1.88 31 0.240 0.492 0.441- 1 1.10 32 0.262 0.571 0.404- 1 1.13 33 0.292 0.537 0.207- 17 1.04 34 0.297 0.363 0.401- 2 1.09 35 0.334 0.367 0.313- 2 1.09 36 0.276 0.374 0.293- 2 1.09 37 0.147 0.459 0.235- 3 1.10 38 0.157 0.435 0.348- 3 1.11 39 0.193 0.407 0.263- 3 1.10 40 0.207 0.580 0.166- 19 1.03 41 0.140 0.568 0.362- 20 1.00 42 0.392 0.547 0.317- 9 1.33 43 0.400 0.588 0.480- 9 1.69 44 0.503 0.539 0.366- 45 0.448 0.275 0.178- 46 0.369 0.340 0.523- 11 1.62 47 0.450 0.382 0.577- 11 1.64 48 0.349 0.473 0.623- 26 0.99 49 0.392 0.486 0.676- 26 1.00 50 0.381 0.520 0.249- 51 0.020 0.663 0.941- 52 0.639 0.653 0.484- 12 1.48 53 0.748 0.695 0.451- 54 0.551 0.611 0.275- 55 0.684 0.717 0.898- 56 0.885 0.396 0.857- 57 0.584 0.533 0.568- 58 0.560 0.830 0.395- 6 1.14 59 0.563 0.789 0.498- 6 1.12 60 0.528 0.759 0.411- 6 1.13 61 0.608 0.758 0.222- 23 1.02 62 0.659 0.828 0.449- 24 1.07 63 0.612 0.418 0.274- 14 1.68 64 0.647 0.399 0.437- 14 1.43 65 0.494 0.294 0.343- 15 1.51 66 0.526 0.372 0.234- 15 1.55 67 0.502 0.422 0.565- 16 1.61 68 0.512 0.296 0.516- 16 1.60 69 0.570 0.435 0.609- 29 1.08 70 0.602 0.362 0.614- 29 1.12 71 0.591 0.275 0.221- 30 0.99 72 0.575 0.222 0.296- 30 0.94 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) 0.249004410 0.521142620 0.381272020 0.302909430 0.388089560 0.338265040 0.173082100 0.449913120 0.284171520 0.707549390 0.674385210 0.431498160 0.712578970 0.638485190 0.799201140 0.563184220 0.777441430 0.424956660 0.299266470 0.481634740 0.339701400 0.205082020 0.529271630 0.301277370 0.382209580 0.532836090 0.401699170 0.380539320 0.397431460 0.190108730 0.398417550 0.404126560 0.553788730 0.683906460 0.621966690 0.487512800 0.627394620 0.747380150 0.374499090 0.609087500 0.420026850 0.386209160 0.536795470 0.327021730 0.315729880 0.535369380 0.368706080 0.519634260 0.313698240 0.501640050 0.235860370 0.326030000 0.523872040 0.423348670 0.230165460 0.565189940 0.213349350 0.169168350 0.583415300 0.339068290 0.528607450 0.615396080 0.413938650 0.636622880 0.503900950 0.400722440 0.612718200 0.721354730 0.268249910 0.665463890 0.815898430 0.380757850 0.382108250 0.427756470 0.431857450 0.374690320 0.448652150 0.647128990 0.182963910 0.631685070 0.881392200 0.554370620 0.374413700 0.388698110 0.573537840 0.386641500 0.577860020 0.566422370 0.256518740 0.257805680 0.239537780 0.492247820 0.440909410 0.261990420 0.571178890 0.403666240 0.292367290 0.536832980 0.207497140 0.296661610 0.362586380 0.400970300 0.333931500 0.366704820 0.312579910 0.276207630 0.374010940 0.292806150 0.146585660 0.458549430 0.235085770 0.156764930 0.435440200 0.347911700 0.193319590 0.406865180 0.262728500 0.207087450 0.580172940 0.166282400 0.139606570 0.568468900 0.362115410 0.391559580 0.546843770 0.316794500 0.399966770 0.587794930 0.479598510 0.502981680 0.539335770 0.366421600 0.447820090 0.274930940 0.178088570 0.368569140 0.340495070 0.523120120 0.449650150 0.381600040 0.577392290 0.348650660 0.472574490 0.622904390 0.391525810 0.486143070 0.675900420 0.381194620 0.519734550 0.249458700 0.019748970 0.663266150 0.941130020 0.639098250 0.653073930 0.483575130 0.748409230 0.695014390 0.450552720 0.550810340 0.610997130 0.275312200 0.684356600 0.717287170 0.897746190 0.884657250 0.396450560 0.857167810 0.583659800 0.533361690 0.568051140 0.559873500 0.829713310 0.394587900 0.562594700 0.788529950 0.498135230 0.528389170 0.759156290 0.410575180 0.608424140 0.757605610 0.221505150 0.658543950 0.828300910 0.449080290 0.611593240 0.418462600 0.274329240 0.646860600 0.398699600 0.437206610 0.493708490 0.294368860 0.343247900 0.525964270 0.371527750 0.234323150 0.502162930 0.422146640 0.564896890 0.512403290 0.296374190 0.516219570 0.569923540 0.435092410 0.608873260 0.601532010 0.361714300 0.614164040 0.590768660 0.275337430 0.220835320 0.575271260 0.222116650 0.296497710 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) 0.24900441 0.52114262 0.38127202 0.30290943 0.38808956 0.33826504 0.17308210 0.44991312 0.28417152 0.70754939 0.67438521 0.43149816 0.71257897 0.63848519 0.79920114 0.56318422 0.77744143 0.42495666 0.29926647 0.48163474 0.33970140 0.20508202 0.52927163 0.30127737 0.38220958 0.53283609 0.40169917 0.38053932 0.39743146 0.19010873 0.39841755 0.40412656 0.55378873 0.68390646 0.62196669 0.48751280 0.62739462 0.74738015 0.37449909 0.60908750 0.42002685 0.38620916 0.53679547 0.32702173 0.31572988 0.53536938 0.36870608 0.51963426 0.31369824 0.50164005 0.23586037 0.32603000 0.52387204 0.42334867 0.23016546 0.56518994 0.21334935 0.16916835 0.58341530 0.33906829 0.52860745 0.61539608 0.41393865 0.63662288 0.50390095 0.40072244 0.61271820 0.72135473 0.26824991 0.66546389 0.81589843 0.38075785 0.38210825 0.42775647 0.43185745 0.37469032 0.44865215 0.64712899 0.18296391 0.63168507 0.88139220 0.55437062 0.37441370 0.38869811 0.57353784 0.38664150 0.57786002 0.56642237 0.25651874 0.25780568 0.23953778 0.49224782 0.44090941 0.26199042 0.57117889 0.40366624 0.29236729 0.53683298 0.20749714 0.29666161 0.36258638 0.40097030 0.33393150 0.36670482 0.31257991 0.27620763 0.37401094 0.29280615 0.14658566 0.45854943 0.23508577 0.15676493 0.43544020 0.34791170 0.19331959 0.40686518 0.26272850 0.20708745 0.58017294 0.16628240 0.13960657 0.56846890 0.36211541 0.39155958 0.54684377 0.31679450 0.39996677 0.58779493 0.47959851 0.50298168 0.53933577 0.36642160 0.44782009 0.27493094 0.17808857 0.36856914 0.34049507 0.52312012 0.44965015 0.38160004 0.57739229 0.34865066 0.47257449 0.62290439 0.39152581 0.48614307 0.67590042 0.38119462 0.51973455 0.24945870 0.01974897 0.66326615 0.94113002 0.63909825 0.65307393 0.48357513 0.74840923 0.69501439 0.45055272 0.55081034 0.61099713 0.27531220 0.68435660 0.71728717 0.89774619 0.88465725 0.39645056 0.85716781 0.58365980 0.53336169 0.56805114 0.55987350 0.82971331 0.39458790 0.56259470 0.78852995 0.49813523 0.52838917 0.75915629 0.41057518 0.60842414 0.75760561 0.22150515 0.65854395 0.82830091 0.44908029 0.61159324 0.41846260 0.27432924 0.64686060 0.39869960 0.43720661 0.49370849 0.29436886 0.34324790 0.52596427 0.37152775 0.23432315 0.50216293 0.42214664 0.56489689 0.51240329 0.29637419 0.51621957 0.56992354 0.43509241 0.60887326 0.60153201 0.36171430 0.61416404 0.59076866 0.27533743 0.22083532 0.57527126 0.22211665 0.29649771 position of ions in cartesian coordinates (Angst): 7.47013230 10.42285240 5.71908030 9.08728290 7.76179120 5.07397560 5.19246300 8.99826240 4.26257280 21.22648170 13.48770420 6.47247240 21.37736910 12.76970380 11.98801710 16.89552660 15.54882860 6.37434990 8.97799410 9.63269480 5.09552100 6.15246060 10.58543260 4.51916055 11.46628740 10.65672180 6.02548755 11.41617960 7.94862920 2.85163095 11.95252650 8.08253120 8.30683095 20.51719380 12.43933380 7.31269200 18.82183860 14.94760300 5.61748635 18.27262500 8.40053700 5.79313740 16.10386410 6.54043460 4.73594820 16.06108140 7.37412160 7.79451390 9.41094720 10.03280100 3.53790555 9.78090000 10.47744080 6.35023005 6.90496380 11.30379880 3.20024025 5.07505050 11.66830600 5.08602435 15.85822350 12.30792160 6.20907975 19.09868640 10.07801900 6.01083660 18.38154600 14.42709460 4.02374865 19.96391670 16.31796860 5.71136775 11.46324750 8.55512940 6.47786175 11.24070960 8.97304300 9.70693485 5.48891730 12.63370140 13.22088300 16.63111860 7.48827400 5.83047165 17.20613520 7.73283000 8.66790030 16.99267110 5.13037480 3.86708520 7.18613340 9.84495640 6.61364115 7.85971260 11.42357780 6.05499360 8.77101870 10.73665960 3.11245710 8.89984830 7.25172760 6.01455450 10.01794500 7.33409640 4.68869865 8.28622890 7.48021880 4.39209225 4.39756980 9.17098860 3.52628655 4.70294790 8.70880400 5.21867550 5.79958770 8.13730360 3.94092750 6.21262350 11.60345880 2.49423600 4.18819710 11.36937800 5.43173115 11.74678740 10.93687540 4.75191750 11.99900310 11.75589860 7.19397765 15.08945040 10.78671540 5.49632400 13.43460270 5.49861880 2.67132855 11.05707420 6.80990140 7.84680180 13.48950450 7.63200080 8.66088435 10.45951980 9.45148980 9.34356585 11.74577430 9.72286140 10.13850630 11.43583860 10.39469100 3.74188050 0.59246910 13.26532300 14.11695030 19.17294750 13.06147860 7.25362695 22.45227690 13.90028780 6.75829080 16.52431020 12.21994260 4.12968300 20.53069800 14.34574340 13.46619285 26.53971750 7.92901120 12.85751715 17.50979400 10.66723380 8.52076710 16.79620500 16.59426620 5.91881850 16.87784100 15.77059900 7.47202845 15.85167510 15.18312580 6.15862770 18.25272420 15.15211220 3.32257725 19.75631850 16.56601820 6.73620435 18.34779720 8.36925200 4.11493860 19.40581800 7.97399200 6.55809915 14.81125470 5.88737720 5.14871850 15.77892810 7.43055500 3.51484725 15.06488790 8.44293280 8.47345335 15.37209870 5.92748380 7.74329355 17.09770620 8.70184820 9.13309890 18.04596030 7.23428600 9.21246060 17.72305980 5.50674860 3.31252980 17.25813780 4.44233300 4.44746565 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2388 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1309720E+04 (-0.4314824E+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 = 12120.04479569 -Hartree energ DENC = -17831.49163996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 407.06512814 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03835938 eigenvalues EBANDS = -1031.70939456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1309.72048212 eV energy without entropy = 1309.75884150 energy(sigma->0) = 1309.73326858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1096340E+04 (-0.1038489E+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 = 12120.04479569 -Hartree energ DENC = -17831.49163996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 407.06512814 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00742691 eigenvalues EBANDS = -2128.08017063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 213.38063851 eV energy without entropy = 213.38806542 energy(sigma->0) = 213.38311414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4972744E+03 (-0.4831232E+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 = 12120.04479569 -Hartree energ DENC = -17831.49163996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 407.06512814 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00544036 eigenvalues EBANDS = -2625.35652329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -283.89372759 eV energy without entropy = -283.88828724 energy(sigma->0) = -283.89191414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7439438E+02 (-0.7134588E+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 = 12120.04479569 -Hartree energ DENC = -17831.49163996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 407.06512814 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.11401340 eigenvalues EBANDS = -2699.87036128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.28811183 eV energy without entropy = -358.40212522 energy(sigma->0) = -358.32611629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2212917E+01 (-0.2202496E+01) number of electron 183.9999966 magnetization augmentation part 7.7521452 magnetization Broyden mixing: rms(total) = 0.44096E+01 rms(broyden)= 0.44071E+01 rms(prec ) = 0.46871E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -17831.49163996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 407.06512814 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.11421600 eigenvalues EBANDS = -2702.08348049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.50102844 eV energy without entropy = -360.61524444 energy(sigma->0) = -360.53910044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9975695E+01 (-0.3552387E+02) number of electron 184.0000029 magnetization augmentation part 3.8364564 magnetization Broyden mixing: rms(total) = 0.49180E+01 rms(broyden)= 0.49142E+01 rms(prec ) = 0.53348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4609 0.4609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18277.10671372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.70852902 PAW double counting = 9120.28926559 -8974.04027951 entropy T*S EENTRO = -0.03187797 eigenvalues EBANDS = -2286.58214854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.47672385 eV energy without entropy = -370.44484588 energy(sigma->0) = -370.46609786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) : 0.3578158E+02 (-0.1674740E+02) number of electron 183.9999967 magnetization augmentation part 5.3846066 magnetization Broyden mixing: rms(total) = 0.31675E+01 rms(broyden)= 0.31641E+01 rms(prec ) = 0.35069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4571 0.5175 0.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18202.20224311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 429.70683930 PAW double counting = 10258.88806931 -10112.01462674 entropy T*S EENTRO = -0.10309518 eigenvalues EBANDS = -2324.25658475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -334.69513988 eV energy without entropy = -334.59204470 energy(sigma->0) = -334.66077482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1810142E+02 (-0.6454246E+01) number of electron 183.9999984 magnetization augmentation part 5.4853703 magnetization Broyden mixing: rms(total) = 0.23592E+01 rms(broyden)= 0.23558E+01 rms(prec ) = 0.25780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5398 0.9698 0.3248 0.3248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18248.89898530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.08351696 PAW double counting = 11079.10763151 -10932.40686881 entropy T*S EENTRO = -0.14390246 eigenvalues EBANDS = -2260.62161458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -316.59372139 eV energy without entropy = -316.44981893 energy(sigma->0) = -316.54575390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6333321E+01 (-0.7414298E+01) number of electron 183.9999955 magnetization augmentation part 5.1848419 magnetization Broyden mixing: rms(total) = 0.26192E+01 rms(broyden)= 0.26163E+01 rms(prec ) = 0.29689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5459 1.1890 0.4513 0.2716 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18267.79472066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 433.85841183 PAW double counting = 12406.15878898 -12259.60716053 entropy T*S EENTRO = 0.02312370 eigenvalues EBANDS = -2250.85198654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -322.92704194 eV energy without entropy = -322.95016564 energy(sigma->0) = -322.93474984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.7870192E+01 (-0.3309430E+01) number of electron 184.0000004 magnetization augmentation part 4.4546281 magnetization Broyden mixing: rms(total) = 0.28611E+01 rms(broyden)= 0.28571E+01 rms(prec ) = 0.31658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5237 1.3105 0.5887 0.2904 0.2904 0.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18316.58446344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 435.72222555 PAW double counting = 13250.82478720 -13104.45541775 entropy T*S EENTRO = -0.02774406 eigenvalues EBANDS = -2195.82273847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.05684968 eV energy without entropy = -315.02910561 energy(sigma->0) = -315.04760166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.4716265E+01 (-0.5069576E+01) number of electron 183.9999983 magnetization augmentation part 4.8469262 magnetization Broyden mixing: rms(total) = 0.16864E+01 rms(broyden)= 0.16819E+01 rms(prec ) = 0.18891E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5149 1.4139 0.6695 0.3432 0.2658 0.2658 0.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18315.42427414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 435.95814897 PAW double counting = 13645.68622157 -13499.14853418 entropy T*S EENTRO = -0.11596011 eigenvalues EBANDS = -2192.58268837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.34058496 eV energy without entropy = -310.22462485 energy(sigma->0) = -310.30193159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2382951E+01 (-0.3248012E+01) number of electron 183.9999981 magnetization augmentation part 5.4942071 magnetization Broyden mixing: rms(total) = 0.23544E+01 rms(broyden)= 0.23516E+01 rms(prec ) = 0.26604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5595 1.7317 0.8803 0.4347 0.3626 0.1773 0.1773 0.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18325.35479708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 436.22191943 PAW double counting = 13967.42353219 -13820.86367731 entropy T*S EENTRO = 0.10711830 eigenvalues EBANDS = -2185.54413280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -312.72353597 eV energy without entropy = -312.83065427 energy(sigma->0) = -312.75924207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1454622E+01 (-0.9902637E+00) number of electron 183.9999970 magnetization augmentation part 5.3731989 magnetization Broyden mixing: rms(total) = 0.14760E+01 rms(broyden)= 0.14743E+01 rms(prec ) = 0.16610E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5737 2.0193 0.9134 0.5794 0.2948 0.2454 0.2454 0.1460 0.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18348.75145284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.60141950 PAW double counting = 14605.35063511 -14458.81402539 entropy T*S EENTRO = -0.10076252 eigenvalues EBANDS = -2161.84122929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.26891413 eV energy without entropy = -311.16815162 energy(sigma->0) = -311.23532663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1727465E+01 (-0.1331334E+01) number of electron 183.9999980 magnetization augmentation part 4.9459975 magnetization Broyden mixing: rms(total) = 0.17540E+01 rms(broyden)= 0.17519E+01 rms(prec ) = 0.19779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5615 2.1495 1.0444 0.4116 0.4116 0.2861 0.2861 0.1644 0.1499 0.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18368.68854274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.44967198 PAW double counting = 15007.78367842 -14861.27160347 entropy T*S EENTRO = -0.05825901 eigenvalues EBANDS = -2141.04289582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.54144935 eV energy without entropy = -309.48319034 energy(sigma->0) = -309.52202968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5517132E+00 (-0.8043232E+00) number of electron 183.9999984 magnetization augmentation part 5.3601936 magnetization Broyden mixing: rms(total) = 0.14373E+01 rms(broyden)= 0.14348E+01 rms(prec ) = 0.16436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5268 2.1663 1.0139 0.5634 0.3082 0.3082 0.3219 0.1583 0.1583 0.1463 0.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18369.43704412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.75845755 PAW double counting = 15135.87470484 -14989.31675873 entropy T*S EENTRO = -0.06772621 eigenvalues EBANDS = -2140.08787081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.98973619 eV energy without entropy = -308.92200998 energy(sigma->0) = -308.96716079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2497782E+00 (-0.7427355E+00) number of electron 183.9999978 magnetization augmentation part 4.9596033 magnetization Broyden mixing: rms(total) = 0.13026E+01 rms(broyden)= 0.13015E+01 rms(prec ) = 0.14738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5155 2.2105 1.0637 0.4986 0.4422 0.3449 0.3449 0.1969 0.1969 0.1284 0.1284 0.1152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18376.46842638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.85652750 PAW double counting = 15172.66486642 -15026.11164911 entropy T*S EENTRO = -0.06710912 eigenvalues EBANDS = -2132.90066864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.73995802 eV energy without entropy = -308.67284891 energy(sigma->0) = -308.71758832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3217414E+00 (-0.2650000E-01) number of electron 183.9999978 magnetization augmentation part 5.0254968 magnetization Broyden mixing: rms(total) = 0.87451E+00 rms(broyden)= 0.87340E+00 rms(prec ) = 0.98856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4807 2.2072 1.0670 0.5252 0.4297 0.3633 0.3633 0.1981 0.1981 0.1259 0.1259 0.1191 0.0454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18378.63946567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.04179951 PAW double counting = 15211.55567582 -15064.98544324 entropy T*S EENTRO = -0.24333056 eigenvalues EBANDS = -2130.43395376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.41821662 eV energy without entropy = -308.17488606 energy(sigma->0) = -308.33710643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.2093392E+00 (-0.2169611E-01) number of electron 183.9999982 magnetization augmentation part 5.0233232 magnetization Broyden mixing: rms(total) = 0.72634E+00 rms(broyden)= 0.72623E+00 rms(prec ) = 0.82529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4559 2.2060 1.0728 0.4655 0.4655 0.3601 0.3601 0.2042 0.2042 0.1315 0.1181 0.1181 0.1101 0.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18380.74561535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.04058856 PAW double counting = 15211.04823814 -15064.47052738 entropy T*S EENTRO = -0.31944765 eigenvalues EBANDS = -2128.04861500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.20887741 eV energy without entropy = -307.88942975 energy(sigma->0) = -308.10239486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3422135E-01 (-0.8542291E-02) number of electron 183.9999980 magnetization augmentation part 5.0941881 magnetization Broyden mixing: rms(total) = 0.69723E+00 rms(broyden)= 0.69706E+00 rms(prec ) = 0.79421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4934 2.1831 1.1399 0.6441 0.6441 0.4732 0.4732 0.2802 0.2802 0.1586 0.1586 0.1562 0.1133 0.1133 0.0894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18380.75597520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.03225576 PAW double counting = 15207.92813341 -15061.34736124 entropy T*S EENTRO = -0.30232033 eigenvalues EBANDS = -2128.01588976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.17465606 eV energy without entropy = -307.87233573 energy(sigma->0) = -308.07388262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3068827E+00 (-0.5393320E+00) number of electron 183.9999974 magnetization augmentation part 4.8885069 magnetization Broyden mixing: rms(total) = 0.16443E+01 rms(broyden)= 0.16428E+01 rms(prec ) = 0.18974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5052 2.1501 1.4874 0.7129 0.5402 0.5402 0.4879 0.3629 0.2790 0.2790 0.1529 0.1529 0.1419 0.1065 0.1065 0.0786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18384.03061887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.05908375 PAW double counting = 15191.59813856 -15044.97279713 entropy T*S EENTRO = -0.31206455 eigenvalues EBANDS = -2125.10978177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.48153872 eV energy without entropy = -308.16947417 energy(sigma->0) = -308.37751721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6332456E+00 (-0.1187283E+01) number of electron 183.9999991 magnetization augmentation part 5.1779236 magnetization Broyden mixing: rms(total) = 0.16034E+01 rms(broyden)= 0.16009E+01 rms(prec ) = 0.18391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5113 2.2185 1.2561 0.7890 0.7890 0.8202 0.3782 0.3782 0.3363 0.2442 0.2442 0.1493 0.1493 0.1359 0.1068 0.1068 0.0791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18388.25187347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.01613901 PAW double counting = 15176.68711952 -15030.01934891 entropy T*S EENTRO = -0.13163546 eigenvalues EBANDS = -2121.70168631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.11478434 eV energy without entropy = -308.98314887 energy(sigma->0) = -309.07090585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.8732011E+00 (-0.1611720E+00) number of electron 183.9999980 magnetization augmentation part 4.9941545 magnetization Broyden mixing: rms(total) = 0.78942E+00 rms(broyden)= 0.78762E+00 rms(prec ) = 0.89562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5208 2.0582 1.9276 0.8839 0.6034 0.6034 0.5742 0.3837 0.3837 0.2421 0.2421 0.2194 0.1518 0.1518 0.1369 0.1065 0.1065 0.0787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18390.04135512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.15088094 PAW double counting = 15192.30418875 -15045.64193504 entropy T*S EENTRO = -0.28434470 eigenvalues EBANDS = -2119.01551933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.24158320 eV energy without entropy = -307.95723851 energy(sigma->0) = -308.14680164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1248861E+00 (-0.1738058E+00) number of electron 183.9999983 magnetization augmentation part 5.0478822 magnetization Broyden mixing: rms(total) = 0.60628E+00 rms(broyden)= 0.60504E+00 rms(prec ) = 0.68284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5369 2.1705 2.1705 0.9428 0.6103 0.6103 0.5148 0.5148 0.3678 0.3678 0.2530 0.2530 0.1512 0.1512 0.1590 0.1350 0.1063 0.1063 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18394.78124887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.19242921 PAW double counting = 15172.71046240 -15026.02195829 entropy T*S EENTRO = -0.47480328 eigenvalues EBANDS = -2114.02807959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.11669714 eV energy without entropy = -307.64189386 energy(sigma->0) = -307.95842938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5054556E-02 (-0.2003754E-01) number of electron 183.9999985 magnetization augmentation part 5.0647939 magnetization Broyden mixing: rms(total) = 0.41557E+00 rms(broyden)= 0.41479E+00 rms(prec ) = 0.47528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5363 2.2069 2.2069 0.8200 0.8200 0.6480 0.6480 0.4330 0.4330 0.2869 0.2869 0.2504 0.2504 0.1512 0.1512 0.1688 0.1357 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18397.79405543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.23047948 PAW double counting = 15161.35364759 -15014.64496412 entropy T*S EENTRO = -0.48394766 eigenvalues EBANDS = -2111.05930374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.11164258 eV energy without entropy = -307.62769492 energy(sigma->0) = -307.95032669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7807110E-02 (-0.3974381E-01) number of electron 183.9999981 magnetization augmentation part 5.0062262 magnetization Broyden mixing: rms(total) = 0.60727E+00 rms(broyden)= 0.60654E+00 rms(prec ) = 0.69373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5540 2.2814 2.2814 1.0450 0.7251 0.6618 0.6618 0.5184 0.4861 0.3226 0.3226 0.3503 0.2593 0.2593 0.1512 0.1512 0.1752 0.1360 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18397.85655180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.24693997 PAW double counting = 15158.97423699 -15012.26014603 entropy T*S EENTRO = -0.45445283 eigenvalues EBANDS = -2111.05597729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.11944969 eV energy without entropy = -307.66499686 energy(sigma->0) = -307.96796541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.2148313E-01 (-0.1976902E-01) number of electron 183.9999981 magnetization augmentation part 5.0728098 magnetization Broyden mixing: rms(total) = 0.17076E+00 rms(broyden)= 0.17030E+00 rms(prec ) = 0.19759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5625 2.3454 2.3454 0.9944 0.9944 0.6926 0.6926 0.6011 0.3648 0.3648 0.3409 0.3286 0.3286 0.2573 0.2573 0.1512 0.1512 0.1739 0.1360 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18399.82039531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.28484617 PAW double counting = 15153.29827428 -15006.58267370 entropy T*S EENTRO = -0.47553123 eigenvalues EBANDS = -2109.08898805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.09796656 eV energy without entropy = -307.62243533 energy(sigma->0) = -307.93945615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3472207E-01 (-0.9158371E-02) number of electron 183.9999982 magnetization augmentation part 5.1378250 magnetization Broyden mixing: rms(total) = 0.46739E+00 rms(broyden)= 0.46700E+00 rms(prec ) = 0.53019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5841 2.4635 2.4635 1.1366 1.1366 0.8102 0.6535 0.6535 0.4090 0.4090 0.3579 0.3579 0.2887 0.2887 0.2591 0.2591 0.1512 0.1512 0.1746 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18401.76857398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.29354279 PAW double counting = 15147.65493760 -15000.93504406 entropy T*S EENTRO = -0.44354677 eigenvalues EBANDS = -2107.22050551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.13268863 eV energy without entropy = -307.68914186 energy(sigma->0) = -307.98483971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3674948E-02 (-0.3235570E-01) number of electron 183.9999981 magnetization augmentation part 5.0193550 magnetization Broyden mixing: rms(total) = 0.45715E+00 rms(broyden)= 0.45660E+00 rms(prec ) = 0.52479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6102 3.0177 2.4571 1.4025 1.1899 0.6150 0.6150 0.6312 0.6312 0.3953 0.3291 0.3291 0.3602 0.3602 0.2896 0.2543 0.2543 0.1512 0.1512 0.1736 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18404.52518284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.35180667 PAW double counting = 15145.16131109 -14998.43718463 entropy T*S EENTRO = -0.47114253 eigenvalues EBANDS = -2104.50247263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.13636358 eV energy without entropy = -307.66522104 energy(sigma->0) = -307.97931606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1223179E-01 (-0.1305068E-01) number of electron 183.9999983 magnetization augmentation part 5.0698535 magnetization Broyden mixing: rms(total) = 0.18721E+00 rms(broyden)= 0.18688E+00 rms(prec ) = 0.21160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6187 2.8805 2.5999 1.5972 1.1325 0.7680 0.7680 0.5886 0.5886 0.4894 0.4894 0.3336 0.3336 0.3162 0.3162 0.2549 0.2549 0.2338 0.1512 0.1512 0.1738 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18405.63722957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.38067278 PAW double counting = 15138.74636061 -14992.01483652 entropy T*S EENTRO = -0.45671251 eigenvalues EBANDS = -2103.42888786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.12413179 eV energy without entropy = -307.66741928 energy(sigma->0) = -307.97189428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1277139E-01 (-0.1113034E-02) number of electron 183.9999981 magnetization augmentation part 5.0946742 magnetization Broyden mixing: rms(total) = 0.23662E+00 rms(broyden)= 0.23632E+00 rms(prec ) = 0.26919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6211 3.1529 2.4940 1.3954 1.3954 0.8089 0.8089 0.5894 0.5894 0.5136 0.5136 0.3331 0.3331 0.2550 0.2550 0.3087 0.3087 0.3045 0.2645 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18407.01430162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.39600837 PAW double counting = 15137.25024643 -14990.51951065 entropy T*S EENTRO = -0.44157729 eigenvalues EBANDS = -2102.09426971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.13690317 eV energy without entropy = -307.69532588 energy(sigma->0) = -307.98971074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3674298E-02 (-0.8216126E-03) number of electron 183.9999983 magnetization augmentation part 5.1003756 magnetization Broyden mixing: rms(total) = 0.26488E+00 rms(broyden)= 0.26481E+00 rms(prec ) = 0.30248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6349 3.1968 2.4858 1.6471 1.3633 0.8070 0.8070 0.6792 0.5831 0.5831 0.5274 0.5274 0.3340 0.3340 0.3486 0.3157 0.3157 0.2551 0.2551 0.2390 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18408.15178440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.40516681 PAW double counting = 15136.49181977 -14989.75887048 entropy T*S EENTRO = -0.44889846 eigenvalues EBANDS = -2100.96451199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.14057747 eV energy without entropy = -307.69167901 energy(sigma->0) = -307.99094465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.8670114E-03 (-0.1103993E-02) number of electron 183.9999982 magnetization augmentation part 5.0544590 magnetization Broyden mixing: rms(total) = 0.12478E+00 rms(broyden)= 0.12433E+00 rms(prec ) = 0.14164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6733 3.8625 2.3487 1.7837 1.3993 1.0904 0.8106 0.7187 0.7187 0.5941 0.5941 0.4687 0.4687 0.3335 0.3335 0.3774 0.3114 0.3114 0.2552 0.2552 0.2393 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18409.20081901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.42390206 PAW double counting = 15138.23889338 -14991.50652756 entropy T*S EENTRO = -0.47314763 eigenvalues EBANDS = -2099.90851299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.13971046 eV energy without entropy = -307.66656283 energy(sigma->0) = -307.98199458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9442751E-02 (-0.9739208E-04) number of electron 183.9999981 magnetization augmentation part 5.0555740 magnetization Broyden mixing: rms(total) = 0.11059E+00 rms(broyden)= 0.11056E+00 rms(prec ) = 0.12748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7186 4.3610 2.3199 2.3199 1.2752 1.1885 1.1885 0.6344 0.6344 0.6542 0.6542 0.5665 0.5665 0.4068 0.4068 0.3338 0.3338 0.3116 0.3116 0.2552 0.2552 0.2397 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18410.49967692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.43936713 PAW double counting = 15137.65327352 -14990.91943064 entropy T*S EENTRO = -0.47695605 eigenvalues EBANDS = -2098.63223154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.14915321 eV energy without entropy = -307.67219716 energy(sigma->0) = -307.99016786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4947031E-02 (-0.3309598E-03) number of electron 183.9999982 magnetization augmentation part 5.0719164 magnetization Broyden mixing: rms(total) = 0.64017E-01 rms(broyden)= 0.63831E-01 rms(prec ) = 0.73910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7450 4.9835 2.3555 2.3555 1.4304 1.2154 1.2154 0.7061 0.7061 0.5979 0.5979 0.5898 0.5473 0.5473 0.4068 0.4068 0.3338 0.3338 0.3107 0.3107 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18411.45203254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44689751 PAW double counting = 15137.78905245 -14991.05395257 entropy T*S EENTRO = -0.46290330 eigenvalues EBANDS = -2097.70766308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.15410024 eV energy without entropy = -307.69119694 energy(sigma->0) = -307.99979914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3691086E-02 (-0.3146843E-03) number of electron 183.9999982 magnetization augmentation part 5.0658222 magnetization Broyden mixing: rms(total) = 0.20672E-01 rms(broyden)= 0.20635E-01 rms(prec ) = 0.23843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 5.8635 2.7763 2.3867 1.3063 1.3063 1.2280 0.8193 0.7722 0.7722 0.6007 0.6007 0.5670 0.5670 0.3337 0.3337 0.4298 0.3777 0.3777 0.3110 0.3110 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.11690539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.45088728 PAW double counting = 15137.73781506 -14991.00211512 entropy T*S EENTRO = -0.46594351 eigenvalues EBANDS = -2097.04803094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.15779133 eV energy without entropy = -307.69184782 energy(sigma->0) = -308.00247682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2647794E-02 (-0.2556316E-04) number of electron 183.9999982 magnetization augmentation part 5.0666377 magnetization Broyden mixing: rms(total) = 0.23660E-01 rms(broyden)= 0.23649E-01 rms(prec ) = 0.27013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8360 6.5005 2.8591 2.4754 1.7177 1.4720 1.1347 1.1347 0.7122 0.7122 0.7102 0.6008 0.6008 0.5823 0.5823 0.3337 0.3337 0.3917 0.3917 0.3952 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.43968333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.45150099 PAW double counting = 15138.32256531 -14991.58693546 entropy T*S EENTRO = -0.46645360 eigenvalues EBANDS = -2096.72793433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16043912 eV energy without entropy = -307.69398552 energy(sigma->0) = -308.00495459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2012239E-02 (-0.4669769E-04) number of electron 183.9999982 magnetization augmentation part 5.0664625 magnetization Broyden mixing: rms(total) = 0.25640E-01 rms(broyden)= 0.25608E-01 rms(prec ) = 0.29514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 6.8945 3.0194 2.3383 2.3383 1.2258 1.2258 1.0425 1.0425 0.7574 0.7574 0.6039 0.6039 0.6366 0.6018 0.6018 0.3337 0.3337 0.4164 0.3844 0.3844 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.67138433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.45109835 PAW double counting = 15138.73915335 -14992.00305210 entropy T*S EENTRO = -0.47154063 eigenvalues EBANDS = -2096.49322729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16245136 eV energy without entropy = -307.69091073 energy(sigma->0) = -308.00527115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1251889E-02 (-0.1233416E-04) number of electron 183.9999982 magnetization augmentation part 5.0667926 magnetization Broyden mixing: rms(total) = 0.13157E-01 rms(broyden)= 0.13131E-01 rms(prec ) = 0.14881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8944 7.4008 3.3790 2.3181 2.3181 1.2496 1.2496 1.2195 1.2195 0.7318 0.7318 0.6040 0.6040 0.6715 0.6042 0.6042 0.4850 0.3337 0.3337 0.4017 0.3891 0.3891 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.72854038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44840622 PAW double counting = 15138.63765800 -14991.90156364 entropy T*S EENTRO = -0.46953647 eigenvalues EBANDS = -2096.43662827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16370325 eV energy without entropy = -307.69416678 energy(sigma->0) = -308.00719109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8300011E-03 (-0.1011339E-04) number of electron 183.9999982 magnetization augmentation part 5.0704805 magnetization Broyden mixing: rms(total) = 0.24673E-01 rms(broyden)= 0.24657E-01 rms(prec ) = 0.28313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9181 7.7789 3.7185 2.3524 2.3524 1.4831 1.2697 1.2697 0.9339 0.9339 0.7563 0.7563 0.6048 0.6048 0.6106 0.6106 0.6108 0.3337 0.3337 0.4506 0.3974 0.3882 0.3882 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.69713822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44596843 PAW double counting = 15138.85645431 -14992.12031502 entropy T*S EENTRO = -0.46746803 eigenvalues EBANDS = -2096.46853600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16453325 eV energy without entropy = -307.69706522 energy(sigma->0) = -308.00871057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4158205E-03 (-0.7012467E-05) number of electron 183.9999982 magnetization augmentation part 5.0667153 magnetization Broyden mixing: rms(total) = 0.69270E-02 rms(broyden)= 0.68821E-02 rms(prec ) = 0.79075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 8.1077 4.1239 2.4833 2.4833 1.4722 1.4722 1.1790 1.1790 0.8365 0.7523 0.7523 0.6047 0.6047 0.6180 0.6180 0.6400 0.6129 0.3337 0.3337 0.4130 0.3988 0.3866 0.3866 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.70912352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44495260 PAW double counting = 15138.94044253 -14992.20428849 entropy T*S EENTRO = -0.46969369 eigenvalues EBANDS = -2096.45373979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16494907 eV energy without entropy = -307.69525538 energy(sigma->0) = -308.00838451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3421661E-03 (-0.1347103E-05) number of electron 183.9999982 magnetization augmentation part 5.0681035 magnetization Broyden mixing: rms(total) = 0.63410E-02 rms(broyden)= 0.63368E-02 rms(prec ) = 0.72398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 8.3009 4.5583 2.5451 2.5451 1.9870 1.4485 1.2801 1.2801 0.8635 0.7584 0.7584 0.6049 0.6049 0.7004 0.7004 0.6250 0.6250 0.5900 0.3337 0.3337 0.4289 0.3874 0.3874 0.3928 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.70160069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44363719 PAW double counting = 15138.76783209 -14992.03163993 entropy T*S EENTRO = -0.46918916 eigenvalues EBANDS = -2096.46083203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16529124 eV energy without entropy = -307.69610208 energy(sigma->0) = -308.00889485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1779280E-03 (-0.1276433E-05) number of electron 183.9999982 magnetization augmentation part 5.0681048 magnetization Broyden mixing: rms(total) = 0.36436E-02 rms(broyden)= 0.36407E-02 rms(prec ) = 0.41923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 8.5003 4.9501 2.6395 2.6395 2.1071 1.4543 1.2521 1.2521 0.9721 0.7600 0.7600 0.7618 0.7618 0.6047 0.6047 0.6150 0.6150 0.5702 0.5055 0.3337 0.3337 0.4219 0.3873 0.3873 0.3923 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.67037512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44276284 PAW double counting = 15138.71918774 -14991.98300726 entropy T*S EENTRO = -0.46887614 eigenvalues EBANDS = -2096.49166252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16546916 eV energy without entropy = -307.69659302 energy(sigma->0) = -308.00917712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1158125E-03 (-0.4901351E-06) number of electron 183.9999982 magnetization augmentation part 5.0671281 magnetization Broyden mixing: rms(total) = 0.46185E-02 rms(broyden)= 0.46118E-02 rms(prec ) = 0.52847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 8.6636 5.2243 2.9456 2.3827 2.3827 1.5134 1.5134 1.1766 1.1766 0.8145 0.7681 0.7681 0.7120 0.7120 0.6048 0.6048 0.6167 0.6167 0.5392 0.3337 0.3337 0.4425 0.3889 0.3889 0.3909 0.3909 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.66330002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44243387 PAW double counting = 15138.69759640 -14991.96143295 entropy T*S EENTRO = -0.46927530 eigenvalues EBANDS = -2096.49810827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16558498 eV energy without entropy = -307.69630968 energy(sigma->0) = -308.00915988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8305908E-04 (-0.3945762E-06) number of electron 183.9999982 magnetization augmentation part 5.0675478 magnetization Broyden mixing: rms(total) = 0.22504E-02 rms(broyden)= 0.22501E-02 rms(prec ) = 0.25875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0412 8.7648 5.5174 3.0297 2.3759 2.3759 1.8399 1.3607 1.2664 1.2664 1.0114 0.7582 0.7582 0.8105 0.8105 0.6048 0.6048 0.6881 0.6145 0.6145 0.5909 0.3337 0.3337 0.4376 0.3881 0.3881 0.3936 0.3914 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.65626616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44208461 PAW double counting = 15138.67536900 -14991.93920022 entropy T*S EENTRO = -0.46918969 eigenvalues EBANDS = -2096.50496687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16566804 eV energy without entropy = -307.69647835 energy(sigma->0) = -308.00927147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3695676E-04 (-0.1161160E-06) number of electron 183.9999982 magnetization augmentation part 5.0677324 magnetization Broyden mixing: rms(total) = 0.36344E-03 rms(broyden)= 0.35634E-03 rms(prec ) = 0.40345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0706 8.9094 5.8444 3.4271 2.3629 2.3629 1.9463 1.6669 1.2670 1.1839 1.1839 0.8971 0.8971 0.7594 0.7594 0.6048 0.6048 0.6942 0.6942 0.6157 0.6157 0.5861 0.3337 0.3337 0.4367 0.3880 0.3880 0.3965 0.3879 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.65241700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44190398 PAW double counting = 15138.66232630 -14991.92616588 entropy T*S EENTRO = -0.46906928 eigenvalues EBANDS = -2096.50878440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16570499 eV energy without entropy = -307.69663571 energy(sigma->0) = -308.00934856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2472564E-04 (-0.1219523E-06) number of electron 183.9999982 magnetization augmentation part 5.0675932 magnetization Broyden mixing: rms(total) = 0.11004E-02 rms(broyden)= 0.11002E-02 rms(prec ) = 0.12656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 8.9624 6.0522 3.6162 2.3823 2.3823 2.3197 1.4561 1.4561 1.1551 1.1551 1.0097 1.0097 0.7581 0.7581 0.6048 0.6048 0.7151 0.7151 0.6160 0.6160 0.6409 0.5862 0.3337 0.3337 0.4368 0.3880 0.3880 0.3970 0.3880 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1359 0.1064 0.1064 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.65177177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44187960 PAW double counting = 15138.67324922 -14991.93709197 entropy T*S EENTRO = -0.46914470 eigenvalues EBANDS = -2096.50935138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16572972 eV energy without entropy = -307.69658502 energy(sigma->0) = -308.00934815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1075325E-04 (-0.6116886E-07) number of electron 183.9999982 magnetization augmentation part 5.0677083 magnetization Broyden mixing: rms(total) = 0.35234E-03 rms(broyden)= 0.34979E-03 rms(prec ) = 0.40344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0956 8.9975 6.2502 3.8223 2.6049 2.3649 2.3649 1.5226 1.5226 1.1810 1.1810 1.0408 1.0408 0.7594 0.7594 0.7494 0.7494 0.6048 0.6048 0.6801 0.6161 0.6161 0.5751 0.3337 0.3337 0.4695 0.4340 0.3880 0.3880 0.3963 0.3881 0.3112 0.3112 0.2552 0.2552 0.2400 0.1512 0.1512 0.1737 0.1064 0.1064 0.1359 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.65391718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44189270 PAW double counting = 15138.67499503 -14991.93883442 entropy T*S EENTRO = -0.46906845 eigenvalues EBANDS = -2096.50730944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16574047 eV energy without entropy = -307.69667203 energy(sigma->0) = -308.00938432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4589213E-05 (-0.3359928E-07) number of electron 183.9999982 magnetization augmentation part 5.0677083 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12120.04479569 -Hartree energ DENC = -18412.65514267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.44190662 PAW double counting = 15138.67714035 -14991.94097936 entropy T*S EENTRO = -0.46907586 eigenvalues EBANDS = -2096.50609543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.16574506 eV energy without entropy = -307.69666920 energy(sigma->0) = -308.00938644 -------------------------------------------------------------------------------------------------------- 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 -57.8506 2 -58.6068 3 -58.2082 4 -59.3338 5 -61.9629 6 -59.5189 7 -94.0708 8 -93.5499 9 -94.5537 10 -96.1694 11 -93.6874 12 -93.9016 13 -96.4373 14 -93.7550 15 -92.5531 16 -93.8320 17 -81.1582 18 -80.4373 19 -80.9141 20 -80.2297 21 -80.1301 22 -78.8169 23 -81.4698 24 -81.8483 25 -72.7289 26 -73.0375 27 -73.9494 28 -72.5100 29 -73.7101 30 -72.0621 31 -42.2087 32 -41.8559 33 -44.3357 34 -42.2723 35 -42.7054 36 -42.3789 37 -41.9924 38 -41.9746 39 -41.9688 40 -44.5056 41 -44.3917 42 -43.8856 43 -40.6684 44 -42.2182 45 -40.3292 46 -39.5932 47 -40.4481 48 -43.9148 49 -43.7870 50 -42.0721 51 -40.5734 52 -42.3036 53 -41.5574 54 -42.1714 55 -40.4490 56 -40.5081 57 -40.5220 58 -42.3821 59 -42.3394 60 -42.2959 61 -45.2201 62 -45.0393 63 -39.4846 64 -40.7732 65 -39.5438 66 -39.0023 67 -40.2516 68 -40.2428 69 -43.5797 70 -43.5314 71 -42.9877 72 -43.8143 E-fermi : -5.0006 XC(G=0): -1.2789 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5548 2.00000 2 -25.3766 2.00000 3 -25.2156 2.00000 4 -25.0621 2.00000 5 -24.4394 2.00000 6 -24.3110 2.00000 7 -21.8446 2.00000 8 -21.2868 2.00000 9 -20.8570 2.00000 10 -20.8262 2.00000 11 -20.4337 2.00000 12 -19.7987 2.00000 13 -17.9117 2.00000 14 -17.6867 2.00000 15 -17.4785 2.00000 16 -17.3491 2.00000 17 -16.9347 2.00000 18 -16.5210 2.00000 19 -16.4285 2.00000 20 -14.1835 2.00000 21 -14.1478 2.00000 22 -13.7445 2.00000 23 -13.5203 2.00000 24 -13.3947 2.00000 25 -13.3633 2.00000 26 -12.6107 2.00000 27 -12.5700 2.00000 28 -12.5576 2.00000 29 -12.2404 2.00000 30 -12.1999 2.00000 31 -12.0073 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.200 13.564 -0.001 0.002 0.001 0.002 -0.007 -0.003 13.564 18.036 -0.001 0.003 0.001 0.002 -0.009 -0.004 -0.001 -0.001 -4.328 0.002 -0.003 8.467 -0.003 0.005 0.002 0.003 0.002 -4.327 0.001 -0.003 8.465 -0.002 0.001 0.001 -0.003 0.001 -4.322 0.005 -0.002 8.454 0.002 0.002 8.467 -0.003 0.005 -18.698 0.005 -0.009 -0.007 -0.009 -0.003 8.465 -0.002 0.005 -18.694 0.005 -0.003 -0.004 0.005 -0.002 8.454 -0.009 0.005 -18.672 total augmentation occupancy for first ion, spin component: 1 7.693 -3.326 0.010 0.093 0.036 0.000 0.015 0.008 -3.326 1.467 -0.003 -0.085 -0.030 0.000 -0.009 -0.005 0.010 -0.003 1.584 -0.024 -0.014 0.138 -0.005 0.005 0.093 -0.085 -0.024 1.619 0.048 -0.005 0.139 0.002 0.036 -0.030 -0.014 0.048 1.717 0.005 0.002 0.133 0.000 0.000 0.138 -0.005 0.005 0.012 -0.001 0.001 0.015 -0.009 -0.005 0.139 0.002 -0.001 0.012 0.000 0.008 -0.005 0.005 0.002 0.133 0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3139.71482 2811.21045 6169.10727 4.24674 -0.67380 960.22993 Hartree 5081.44737 5113.75363 8217.38725 -102.90011 -58.25503 825.69031 E(xc) -696.65774 -696.83156 -696.69530 -0.03306 0.16649 0.11216 Local -10200.94769 -9927.76239-16336.10622 104.73557 33.87133 -1774.59465 n-local 0.46514 -6.81153 -0.75008 12.06351 4.60910 4.44643 augment 3.35927 3.25379 0.94534 -2.05353 -0.10436 -0.55223 Kinetic 2645.16186 2650.57454 2605.31302 -12.45451 7.68182 -9.81122 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.6942145 -39.8503182 -28.0359733 3.6046042 -12.7044501 5.5207213 in kB -2.6158597 -7.0941418 -4.9909557 0.6416906 -2.2616424 0.9827972 external PRESSURE = -4.9003191 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.110E-03 0.123E-03 0.142E+02 -.133E+02 -.311E+02 -.151E+02 0.141E+02 0.308E+02 0.144E+01 -.162E+01 -.119E+01 0.335E-03 0.144E-03 -.127E-03 0.115E+02 0.543E+02 -.177E+02 -.120E+02 -.553E+02 0.178E+02 0.115E+01 0.229E+01 0.146E+00 0.189E-03 0.170E-03 -.729E-04 -.117E+02 -.535E+02 -.595E+02 0.115E+02 0.573E+02 0.613E+02 0.579E+00 -.537E+01 -.254E+01 0.280E-03 0.376E-03 -.238E-03 -.691E+02 0.434E+02 -.550E+02 0.708E+02 -.445E+02 0.556E+02 -.397E+01 0.231E+01 -.267E+01 0.977E-04 0.285E-03 -.153E-03 -.711E+02 -.253E+01 0.613E+02 0.779E+02 0.571E+01 -.666E+02 -.560E+01 -.304E+01 0.453E+01 0.449E-04 0.159E-03 0.997E-04 -.354E+02 0.850E+02 -.347E+02 0.394E+02 -.954E+02 0.429E+02 -.241E+01 0.688E+01 -.571E+01 0.669E-04 0.185E-03 0.218E-04 ----------------------------------------------------------------------------------------------- 0.536E+02 0.372E+02 -.196E+02 0.348E-12 -.242E-12 0.384E-12 -.536E+02 -.373E+02 0.196E+02 0.305E-01 -.797E-02 0.747E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.47013 10.42285 5.71908 -0.414834 0.220394 0.179302 9.08728 7.76179 5.07398 -0.600051 0.562106 -0.161548 5.19246 8.99826 4.26257 0.101735 -0.162940 -0.043085 21.22648 13.48770 6.47247 8.883406 7.307494 -2.958693 21.37737 12.76970 11.98802 -0.823899 1.513845 1.393369 16.89553 15.54883 6.37435 0.257402 1.671878 0.350183 8.97799 9.63269 5.09552 0.376621 -0.259941 1.551721 6.15246 10.58543 4.51916 -0.896707 -0.198031 0.154206 11.46629 10.65672 6.02549 -1.638669 -3.411497 8.412674 11.41618 7.94863 2.85163 0.576592 0.640580 0.752351 11.95253 8.08253 8.30683 -0.754554 -1.299079 -1.842944 20.51719 12.43933 7.31269 -5.421296 -6.230933 3.764607 18.82184 14.94760 5.61749 -1.425207 1.363715 -1.739507 18.27263 8.40054 5.79314 0.119863 2.779727 -3.100665 16.10386 6.54043 4.73595 -2.853761 -4.812371 -7.337638 16.06108 7.37412 7.79451 -8.841333 -2.717551 -7.640418 9.41095 10.03280 3.53791 -1.224887 1.582000 -0.887390 9.78090 10.47744 6.35023 2.653756 0.398739 -1.634524 6.90496 11.30380 3.20024 -1.722979 0.356635 -1.734862 5.07505 11.66831 5.08602 -2.057137 0.554218 0.570433 15.85822 12.30792 6.20908 -0.923034 -3.198435 -3.527271 19.09869 10.07802 6.01084 -2.390735 -2.075420 0.173944 18.38155 14.42709 4.02375 0.738154 1.618814 0.935217 19.96392 16.31797 5.71137 -2.666405 -1.563912 2.994587 11.46325 8.55513 6.47786 2.206060 3.208044 0.792604 11.24071 8.97304 9.70693 1.217197 -1.536338 -1.201889 5.48892 12.63370 13.22088 -0.001554 -0.007456 0.027228 16.63112 7.48827 5.83047 3.917091 5.352120 8.858529 17.20614 7.73283 8.66790 10.706303 2.586608 9.303769 16.99267 5.13037 3.86709 -3.258459 4.730393 -0.645528 7.18613 9.84496 6.61364 -0.155260 0.142832 -0.027345 7.85971 11.42358 6.05499 -0.577996 -0.672980 -0.239473 8.77102 10.73666 3.11246 0.980601 -1.297276 0.764758 8.89985 7.25173 6.01455 0.090535 -0.015805 0.460828 10.01794 7.33410 4.68870 0.495722 -0.062826 -0.139197 8.28623 7.48022 4.39209 -0.365146 -0.354925 -0.419884 4.39757 9.17099 3.52629 -0.102718 -0.154223 -0.135655 4.70295 8.70880 5.21868 0.180392 0.155751 -0.252586 5.79959 8.13730 3.94093 -0.078292 0.045841 -0.086154 6.21262 11.60346 2.49424 1.726130 -0.550283 1.420799 4.18820 11.36938 5.43173 1.211081 0.402461 -0.539705 11.74679 10.93688 4.75192 0.997473 1.096119 -4.591733 11.99900 11.75590 7.19398 -0.442032 -1.226856 -1.586610 15.08945 10.78672 5.49632 1.599693 3.035816 1.512700 13.43460 5.49862 2.67133 -0.581790 0.793821 0.122281 11.05707 6.80990 7.84680 0.764706 0.801137 1.398248 13.48950 7.63200 8.66088 -1.892932 0.659834 -0.369757 10.45952 9.45149 9.34357 -2.004406 0.636298 -0.569049 11.74577 9.72286 10.13851 1.090182 0.388153 0.493894 11.43584 10.39469 3.74188 0.399328 -1.487769 -0.544285 0.59247 13.26532 14.11695 0.015603 -0.002119 -0.000603 19.17295 13.06148 7.25363 -1.243972 -0.293509 0.414359 22.45228 13.90029 6.75829 -3.558813 -0.683541 -1.799033 16.52431 12.21994 4.12968 -0.594293 0.124542 2.177497 20.53070 14.34574 13.46619 0.812545 -1.521543 -1.443384 26.53972 7.92901 12.85752 -0.002336 -0.001475 -0.001508 17.50979 10.66723 8.52077 0.111618 -0.077480 -0.290635 16.79621 16.59427 5.91882 0.781713 -0.816194 0.141447 16.87784 15.77060 7.47203 0.475375 -0.412289 -0.457288 15.85168 15.18313 6.15863 1.327335 -1.071754 -0.284930 18.25272 15.15211 3.32258 0.472376 -1.137144 1.229602 19.75632 16.56602 6.73620 0.976432 -0.276779 -2.862126 18.34780 8.36925 4.11494 0.232569 -0.117392 1.859445 19.40582 7.97399 6.55810 0.445803 -1.442237 0.660444 14.81125 5.88738 5.14872 0.218604 0.034224 0.220532 15.77893 7.43055 3.51485 0.136890 -0.483951 0.298248 15.06489 8.44293 8.47345 0.530776 -0.826774 -1.552972 15.37210 5.92748 7.74329 0.694042 1.298500 0.238436 17.09771 8.70185 9.13310 0.429590 -1.519164 -0.807768 18.04596 7.23429 9.21246 -2.230192 1.219541 -2.002673 17.72306 5.50675 3.31253 1.205277 0.148250 -0.750428 17.25814 4.44233 4.44747 1.589104 -3.450239 2.582498 ----------------------------------------------------------------------------------- total drift: 0.018449 -0.011413 0.008831 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -308.1657450599 eV energy without entropy= -307.6966692046 energy(sigma->0) = -308.00938644 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.677 1.532 0.014 2.223 2 0.679 1.504 0.018 2.202 3 0.671 1.501 0.017 2.189 4 0.755 1.263 0.010 2.028 5 0.891 0.765 0.000 1.656 6 0.665 1.388 0.016 2.069 7 0.681 0.968 0.313 1.961 8 0.680 1.004 0.348 2.033 9 0.718 0.864 0.170 1.752 10 0.956 0.433 0.004 1.393 11 0.680 0.842 0.149 1.671 12 0.833 0.957 0.155 1.945 13 0.700 0.694 0.176 1.570 14 0.679 0.821 0.164 1.664 15 0.692 1.027 0.285 2.004 16 0.705 0.997 0.279 1.981 17 1.252 2.908 0.009 4.169 18 1.270 2.870 0.008 4.148 19 1.247 2.910 0.009 4.166 20 1.243 2.949 0.010 4.202 21 1.328 2.505 0.000 3.833 22 1.297 2.654 0.003 3.953 23 1.254 2.870 0.009 4.133 24 1.276 2.790 0.009 4.076 25 1.078 1.781 0.004 2.863 26 0.986 2.196 0.017 3.200 27 1.131 1.596 0.000 2.727 28 0.996 2.151 0.007 3.153 29 0.981 2.275 0.012 3.267 30 0.984 2.220 0.018 3.222 31 0.158 0.002 0.000 0.160 32 0.153 0.002 0.000 0.155 33 0.130 0.004 0.000 0.135 34 0.162 0.002 0.000 0.165 35 0.162 0.002 0.000 0.164 36 0.165 0.002 0.000 0.167 37 0.162 0.002 0.000 0.164 38 0.159 0.002 0.000 0.161 39 0.161 0.002 0.000 0.164 40 0.137 0.004 0.000 0.142 41 0.146 0.005 0.000 0.151 42 0.168 0.001 0.000 0.170 43 0.128 0.000 0.000 0.129 44 0.084 0.000 0.000 0.084 45 0.099 0.000 0.000 0.099 46 0.136 0.000 0.000 0.137 47 0.132 0.001 0.000 0.133 48 0.172 0.005 0.000 0.177 49 0.166 0.004 0.000 0.170 50 0.103 0.001 0.000 0.104 51 0.100 0.000 0.000 0.100 52 0.140 0.001 0.000 0.141 53 0.122 0.001 0.000 0.123 54 0.085 0.000 0.000 0.085 55 0.098 0.000 0.000 0.099 56 0.101 0.000 0.000 0.101 57 0.101 0.000 0.000 0.101 58 0.153 0.002 0.000 0.155 59 0.158 0.002 0.000 0.160 60 0.152 0.002 0.000 0.154 61 0.139 0.005 0.000 0.144 62 0.130 0.003 0.000 0.134 63 0.132 0.000 0.000 0.132 64 0.153 0.001 0.000 0.153 65 0.150 0.001 0.000 0.150 66 0.147 0.001 0.000 0.148 67 0.139 0.001 0.000 0.139 68 0.138 0.000 0.000 0.139 69 0.142 0.003 0.000 0.145 70 0.135 0.003 0.000 0.138 71 0.169 0.005 0.000 0.174 72 0.187 0.006 0.000 0.193 -------------------------------------------------- tot 33.84 51.31 2.24 87.39 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 825.110 User time (sec): 723.343 System time (sec): 101.767 Elapsed time (sec): 825.602 Maximum memory used (kb): 1342704. Average memory used (kb): N/A Minor page faults: 487134 Major page faults: 0 Voluntary context switches: 16330