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 13:46:16 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 0.203 0.529 0.305- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.263- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.50 44 1.50 27 1.73 25 1.75 11 0.362 0.424 0.464- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.269 0.524 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.334- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.253- 41 0.96 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.65 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.67 24 0.703 0.766 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.75 9 1.75 11 1.76 26 0.333 0.462 0.549- 49 1.02 48 1.02 11 1.72 27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.73 16 1.75 15 1.76 29 0.614 0.384 0.667- 69 1.01 70 1.02 16 1.73 30 0.618 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.11 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.96 42 0.365 0.562 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.50 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.503- 11 1.48 48 0.301 0.478 0.538- 26 1.02 49 0.349 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.01 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.11 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.546 0.629 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.579- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.49 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.413 0.587- 16 1.49 68 0.562 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.01 70 0.641 0.355 0.681- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.388- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202788730 0.529150740 0.305245380 0.254312500 0.398487660 0.256941300 0.124106740 0.458043820 0.206961910 0.657732270 0.637251580 0.507113030 0.561065550 0.578840390 0.508706820 0.607668090 0.774108830 0.506381240 0.256445310 0.491649600 0.263397510 0.155968900 0.537588730 0.224662600 0.348028100 0.541431710 0.339757890 0.437256120 0.476786200 0.340941260 0.362349140 0.424088860 0.464444600 0.618255420 0.573011000 0.459775300 0.655369230 0.723770110 0.461776800 0.648627060 0.420410820 0.456043150 0.583527370 0.319233980 0.385252570 0.578429500 0.364228180 0.579769110 0.268901260 0.524193250 0.165109510 0.296615320 0.511986130 0.333908210 0.180105620 0.563403680 0.129977440 0.120556320 0.598601350 0.252607610 0.615895690 0.581020250 0.350085860 0.638292440 0.498357390 0.484319100 0.651838150 0.712397000 0.351422970 0.702699390 0.765718660 0.477642450 0.382830650 0.478589890 0.381972470 0.333030540 0.461761850 0.549492000 0.459637780 0.556376520 0.347015190 0.603217100 0.368424040 0.474024540 0.613578630 0.383512820 0.667344800 0.618242560 0.256372360 0.347606720 0.191017060 0.500865170 0.363916550 0.210594740 0.580151910 0.328957480 0.243510610 0.545108290 0.134888080 0.249075230 0.375638210 0.322758520 0.285986360 0.379353530 0.230262040 0.227528170 0.381623780 0.212243250 0.097620700 0.464543160 0.156812660 0.108462620 0.440566290 0.269222550 0.146354340 0.417959130 0.183430450 0.161613950 0.586803860 0.087234110 0.092266570 0.585942390 0.277869760 0.364659060 0.561665010 0.250106390 0.346512740 0.600164080 0.401020240 0.461072170 0.423928910 0.393185980 0.439198970 0.459613880 0.243893830 0.331049490 0.375212170 0.423582600 0.401773470 0.390008760 0.503410190 0.301309960 0.477893760 0.538162810 0.348703590 0.492524820 0.593274170 0.482227960 0.571308330 0.300898490 0.465391150 0.578728480 0.407359370 0.653866490 0.638808620 0.580240040 0.691789350 0.618517550 0.494268610 0.628354370 0.623187010 0.327879490 0.561014980 0.569267630 0.580964310 0.539134340 0.541633390 0.477038690 0.546469030 0.628632480 0.497292430 0.606822980 0.824634340 0.477154160 0.609993950 0.779521790 0.579388460 0.575520810 0.749938580 0.491665190 0.659575450 0.749938220 0.313398210 0.703077520 0.800270380 0.523179110 0.660197670 0.415473710 0.359419670 0.687700490 0.399795260 0.510934540 0.541688470 0.287582490 0.418130610 0.575412720 0.362223120 0.305522070 0.540894720 0.412952100 0.586634100 0.561810670 0.294502380 0.591667620 0.620010910 0.432053610 0.681596090 0.640626700 0.354636350 0.680516780 0.642807100 0.267238030 0.302632190 0.627608770 0.218094720 0.388096980 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) 0.20278873 0.52915074 0.30524538 0.25431250 0.39848766 0.25694130 0.12410674 0.45804382 0.20696191 0.65773227 0.63725158 0.50711303 0.56106555 0.57884039 0.50870682 0.60766809 0.77410883 0.50638124 0.25644531 0.49164960 0.26339751 0.15596890 0.53758873 0.22466260 0.34802810 0.54143171 0.33975789 0.43725612 0.47678620 0.34094126 0.36234914 0.42408886 0.46444460 0.61825542 0.57301100 0.45977530 0.65536923 0.72377011 0.46177680 0.64862706 0.42041082 0.45604315 0.58352737 0.31923398 0.38525257 0.57842950 0.36422818 0.57976911 0.26890126 0.52419325 0.16510951 0.29661532 0.51198613 0.33390821 0.18010562 0.56340368 0.12997744 0.12055632 0.59860135 0.25260761 0.61589569 0.58102025 0.35008586 0.63829244 0.49835739 0.48431910 0.65183815 0.71239700 0.35142297 0.70269939 0.76571866 0.47764245 0.38283065 0.47858989 0.38197247 0.33303054 0.46176185 0.54949200 0.45963778 0.55637652 0.34701519 0.60321710 0.36842404 0.47402454 0.61357863 0.38351282 0.66734480 0.61824256 0.25637236 0.34760672 0.19101706 0.50086517 0.36391655 0.21059474 0.58015191 0.32895748 0.24351061 0.54510829 0.13488808 0.24907523 0.37563821 0.32275852 0.28598636 0.37935353 0.23026204 0.22752817 0.38162378 0.21224325 0.09762070 0.46454316 0.15681266 0.10846262 0.44056629 0.26922255 0.14635434 0.41795913 0.18343045 0.16161395 0.58680386 0.08723411 0.09226657 0.58594239 0.27786976 0.36465906 0.56166501 0.25010639 0.34651274 0.60016408 0.40102024 0.46107217 0.42392891 0.39318598 0.43919897 0.45961388 0.24389383 0.33104949 0.37521217 0.42358260 0.40177347 0.39000876 0.50341019 0.30130996 0.47789376 0.53816281 0.34870359 0.49252482 0.59327417 0.48222796 0.57130833 0.30089849 0.46539115 0.57872848 0.40735937 0.65386649 0.63880862 0.58024004 0.69178935 0.61851755 0.49426861 0.62835437 0.62318701 0.32787949 0.56101498 0.56926763 0.58096431 0.53913434 0.54163339 0.47703869 0.54646903 0.62863248 0.49729243 0.60682298 0.82463434 0.47715416 0.60999395 0.77952179 0.57938846 0.57552081 0.74993858 0.49166519 0.65957545 0.74993822 0.31339821 0.70307752 0.80027038 0.52317911 0.66019767 0.41547371 0.35941967 0.68770049 0.39979526 0.51093454 0.54168847 0.28758249 0.41813061 0.57541272 0.36222312 0.30552207 0.54089472 0.41295210 0.58663410 0.56181067 0.29450238 0.59166762 0.62001091 0.43205361 0.68159609 0.64062670 0.35463635 0.68051678 0.64280710 0.26723803 0.30263219 0.62760877 0.21809472 0.38809698 position of ions in cartesian coordinates (Angst): 6.08366190 10.58301480 4.57868070 7.62937500 7.96975320 3.85411950 3.72320220 9.16087640 3.10442865 19.73196810 12.74503160 7.60669545 16.83196650 11.57680780 7.63060230 18.23004270 15.48217660 7.59571860 7.69335930 9.83299200 3.95096265 4.67906700 10.75177460 3.36993900 10.44084300 10.82863420 5.09636835 13.11768360 9.53572400 5.11411890 10.87047420 8.48177720 6.96666900 18.54766260 11.46022000 6.89662950 19.66107690 14.47540220 6.92665200 19.45881180 8.40821640 6.84064725 17.50582110 6.38467960 5.77878855 17.35288500 7.28456360 8.69653665 8.06703780 10.48386500 2.47664265 8.89845960 10.23972260 5.00862315 5.40316860 11.26807360 1.94966160 3.61668960 11.97202700 3.78911415 18.47687070 11.62040500 5.25128790 19.14877320 9.96714780 7.26478650 19.55514450 14.24794000 5.27134455 21.08098170 15.31437320 7.16463675 11.48491950 9.57179780 5.72958705 9.99091620 9.23523700 8.24238000 13.78913340 11.12753040 5.20522785 18.09651300 7.36848080 7.11036810 18.40735890 7.67025640 10.01017200 18.54727680 5.12744720 5.21410080 5.73051180 10.01730340 5.45874825 6.31784220 11.60303820 4.93436220 7.30531830 10.90216580 2.02332120 7.47225690 7.51276420 4.84137780 8.57959080 7.58707060 3.45393060 6.82584510 7.63247560 3.18364875 2.92862100 9.29086320 2.35218990 3.25387860 8.81132580 4.03833825 4.39063020 8.35918260 2.75145675 4.84841850 11.73607720 1.30851165 2.76799710 11.71884780 4.16804640 10.93977180 11.23330020 3.75159585 10.39538220 12.00328160 6.01530360 13.83216510 8.47857820 5.89778970 13.17596910 9.19227760 3.65840745 9.93148470 7.50424340 6.35373900 12.05320410 7.80017520 7.55115285 9.03929880 9.55787520 8.07244215 10.46110770 9.85049640 8.89911255 14.46683880 11.42616660 4.51347735 13.96173450 11.57456960 6.11039055 19.61599470 12.77617240 8.70360060 20.75368050 12.37035100 7.41402915 18.85063110 12.46374020 4.91819235 16.83044940 11.38535260 8.71446465 16.17403020 10.83266780 7.15558035 16.39407090 12.57264960 7.45938645 18.20468940 16.49268680 7.15731240 18.29981850 15.59043580 8.69082690 17.26562430 14.99877160 7.37497785 19.78726350 14.99876440 4.70097315 21.09232560 16.00540760 7.84768665 19.80593010 8.30947420 5.39129505 20.63101470 7.99590520 7.66401810 16.25065410 5.75164980 6.27195915 17.26238160 7.24446240 4.58283105 16.22684160 8.25904200 8.79951150 16.85432010 5.89004760 8.87501430 18.60032730 8.64107220 10.22394135 19.21880100 7.09272700 10.20775170 19.28421300 5.34476060 4.53948285 18.82826310 4.36189440 5.82145470 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2381 Maximum index for augmentation-charges 1421 (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) : 0.1447053E+04 (-0.4418984E+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 = 13789.40140181 -Hartree energ DENC = -19308.59222526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68437481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02269063 eigenvalues EBANDS = -1103.31344004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.05275414 eV energy without entropy = 1447.03006351 energy(sigma->0) = 1447.04519060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1222983E+04 (-0.1145961E+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 = 13789.40140181 -Hartree energ DENC = -19308.59222526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68437481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03458113 eigenvalues EBANDS = -2326.30815681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.06992787 eV energy without entropy = 224.03534674 energy(sigma->0) = 224.05840083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871460E+03 (-0.5836910E+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 = 13789.40140181 -Hartree energ DENC = -19308.59222526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68437481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03154886 eigenvalues EBANDS = -2913.45110236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.07604995 eV energy without entropy = -363.10759881 energy(sigma->0) = -363.08656624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7041250E+02 (-0.7014041E+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 = 13789.40140181 -Hartree energ DENC = -19308.59222526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68437481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03942097 eigenvalues EBANDS = -2983.87147245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48854793 eV energy without entropy = -433.52796890 energy(sigma->0) = -433.50168825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573955E+01 (-0.1571450E+01) number of electron 184.0000053 magnetization augmentation part 8.2867797 magnetization Broyden mixing: rms(total) = 0.42587E+01 rms(broyden)= 0.42563E+01 rms(prec ) = 0.44189E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -19308.59222526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68437481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03954431 eigenvalues EBANDS = -2985.44555099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06250313 eV energy without entropy = -435.10204744 energy(sigma->0) = -435.07568456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597187E+02 (-0.1481390E+02) number of electron 184.0000040 magnetization augmentation part 6.3923932 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -19737.27420594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.00199140 PAW double counting = 10114.89377612 -9969.40038437 entropy T*S EENTRO = 0.05129038 eigenvalues EBANDS = -2531.00621263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09063763 eV energy without entropy = -389.14192801 energy(sigma->0) = -389.10773443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463934E+01 (-0.1361796E+01) number of electron 184.0000037 magnetization augmentation part 6.0995129 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 1.2866 1.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -19879.91904720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.21193999 PAW double counting = 14997.98425983 -14853.20911255 entropy T*S EENTRO = 0.03027762 eigenvalues EBANDS = -2392.36812867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62670358 eV energy without entropy = -385.65698120 energy(sigma->0) = -385.63679612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1476504E+01 (-0.2159124E+00) number of electron 184.0000038 magnetization augmentation part 6.1952811 magnetization Broyden mixing: rms(total) = 0.43544E+00 rms(broyden)= 0.43536E+00 rms(prec ) = 0.45514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.2664 1.0738 1.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -19952.86122580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.19484659 PAW double counting = 17203.41493052 -17058.84864635 entropy T*S EENTRO = 0.04421921 eigenvalues EBANDS = -2321.73743111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15019953 eV energy without entropy = -384.19441875 energy(sigma->0) = -384.16493927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5340766E+00 (-0.1897930E+00) number of electron 184.0000038 magnetization augmentation part 6.1686524 magnetization Broyden mixing: rms(total) = 0.14151E+00 rms(broyden)= 0.14133E+00 rms(prec ) = 0.15982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 2.2893 1.0624 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20035.18422627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38403606 PAW double counting = 18880.86099731 -18736.60085348 entropy T*S EENTRO = 0.02308314 eigenvalues EBANDS = -2242.74226714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61612297 eV energy without entropy = -383.63920611 energy(sigma->0) = -383.62381735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8218038E-01 (-0.2254030E-01) number of electron 184.0000038 magnetization augmentation part 6.1602631 magnetization Broyden mixing: rms(total) = 0.10197E+00 rms(broyden)= 0.10184E+00 rms(prec ) = 0.11863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 2.3074 1.0873 1.0436 0.8093 0.8093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20051.47811944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82050484 PAW double counting = 18948.67304953 -18804.38650445 entropy T*S EENTRO = 0.03993427 eigenvalues EBANDS = -2226.84591475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53394259 eV energy without entropy = -383.57387686 energy(sigma->0) = -383.54725401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2125733E-01 (-0.2573622E-01) number of electron 184.0000038 magnetization augmentation part 6.1549014 magnetization Broyden mixing: rms(total) = 0.11242E+00 rms(broyden)= 0.11223E+00 rms(prec ) = 0.13033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 2.2582 1.0548 1.0548 1.2623 0.9265 0.3493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20061.75048252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05172831 PAW double counting = 18974.17573596 -18829.86052439 entropy T*S EENTRO = 0.05144946 eigenvalues EBANDS = -2216.82369951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51268526 eV energy without entropy = -383.56413473 energy(sigma->0) = -383.52983508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1826434E-01 (-0.3476117E-01) number of electron 184.0000038 magnetization augmentation part 6.1599543 magnetization Broyden mixing: rms(total) = 0.11624E+00 rms(broyden)= 0.11586E+00 rms(prec ) = 0.13115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0929 2.1556 1.6841 1.0561 1.0561 0.7004 0.7004 0.2977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20072.74436689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21221143 PAW double counting = 18956.27205133 -18811.91208600 entropy T*S EENTRO = 0.05816319 eigenvalues EBANDS = -2206.02350140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49442092 eV energy without entropy = -383.55258412 energy(sigma->0) = -383.51380866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2197711E-01 (-0.2604623E-01) number of electron 184.0000038 magnetization augmentation part 6.1540288 magnetization Broyden mixing: rms(total) = 0.76433E-01 rms(broyden)= 0.76038E-01 rms(prec ) = 0.89685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0720 2.0493 2.0493 1.0829 1.0829 0.7809 0.7809 0.3749 0.3749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20081.99230693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38893445 PAW double counting = 18948.08850691 -18803.70651862 entropy T*S EENTRO = 0.05419554 eigenvalues EBANDS = -2196.94836257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47244382 eV energy without entropy = -383.52663936 energy(sigma->0) = -383.49050900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1241051E-01 (-0.2112706E-02) number of electron 184.0000038 magnetization augmentation part 6.1526920 magnetization Broyden mixing: rms(total) = 0.48959E-01 rms(broyden)= 0.48755E-01 rms(prec ) = 0.59463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 2.1619 2.1619 1.1005 1.1005 0.7620 0.6664 0.6664 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20093.71732593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58746763 PAW double counting = 18941.81106577 -18797.40108059 entropy T*S EENTRO = 0.04871899 eigenvalues EBANDS = -2185.43198657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46003331 eV energy without entropy = -383.50875229 energy(sigma->0) = -383.47627297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7348919E-03 (-0.9399040E-03) number of electron 184.0000038 magnetization augmentation part 6.1534680 magnetization Broyden mixing: rms(total) = 0.62416E-01 rms(broyden)= 0.62309E-01 rms(prec ) = 0.72322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 2.6451 2.6451 1.1220 1.1220 0.9451 0.8536 0.8536 0.3995 0.3361 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20099.27458351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66590811 PAW double counting = 18935.42389332 -18791.00124445 entropy T*S EENTRO = 0.05313997 eigenvalues EBANDS = -2179.97098905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46076820 eV energy without entropy = -383.51390817 energy(sigma->0) = -383.47848152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5225691E-02 (-0.1284276E-02) number of electron 184.0000038 magnetization augmentation part 6.1505245 magnetization Broyden mixing: rms(total) = 0.25236E-01 rms(broyden)= 0.25072E-01 rms(prec ) = 0.31429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 2.9853 2.5551 1.1374 1.1374 1.0939 0.8918 0.8918 0.5444 0.5444 0.3425 0.3425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20117.23383771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92649981 PAW double counting = 18909.86769270 -18765.41018514 entropy T*S EENTRO = 0.05007615 eigenvalues EBANDS = -2162.29889573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45554251 eV energy without entropy = -383.50561865 energy(sigma->0) = -383.47223456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6265317E-02 (-0.7649946E-03) number of electron 184.0000038 magnetization augmentation part 6.1485524 magnetization Broyden mixing: rms(total) = 0.15912E-01 rms(broyden)= 0.15876E-01 rms(prec ) = 0.21191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 3.4509 2.5092 1.2234 1.2234 0.9963 0.9963 0.9585 0.6863 0.6863 0.5357 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20124.42844795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01159410 PAW double counting = 18903.21934294 -18758.75918347 entropy T*S EENTRO = 0.04941870 eigenvalues EBANDS = -2155.19763954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46180782 eV energy without entropy = -383.51122652 energy(sigma->0) = -383.47828072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9379433E-02 (-0.2549395E-03) number of electron 184.0000038 magnetization augmentation part 6.1483302 magnetization Broyden mixing: rms(total) = 0.19988E-01 rms(broyden)= 0.19948E-01 rms(prec ) = 0.23603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 4.2193 2.4923 1.9627 1.1648 1.1648 0.8646 0.8646 0.9374 0.9374 0.6430 0.5119 0.3404 0.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20131.74465731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05981229 PAW double counting = 18886.98735006 -18742.51815924 entropy T*S EENTRO = 0.04864277 eigenvalues EBANDS = -2147.94728323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47118726 eV energy without entropy = -383.51983002 energy(sigma->0) = -383.48740151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1252130E-01 (-0.3250384E-03) number of electron 184.0000038 magnetization augmentation part 6.1477376 magnetization Broyden mixing: rms(total) = 0.13899E-01 rms(broyden)= 0.13811E-01 rms(prec ) = 0.15603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 4.5723 2.4682 2.0301 1.2951 1.0746 1.0746 0.9338 0.9338 0.7542 0.7542 0.5370 0.5370 0.3405 0.3405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20139.99709367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10732559 PAW double counting = 18877.39894568 -18732.92787512 entropy T*S EENTRO = 0.04999535 eigenvalues EBANDS = -2139.75811378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48370856 eV energy without entropy = -383.53370391 energy(sigma->0) = -383.50037367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4016295E-02 (-0.1129687E-03) number of electron 184.0000038 magnetization augmentation part 6.1481559 magnetization Broyden mixing: rms(total) = 0.11692E-01 rms(broyden)= 0.11687E-01 rms(prec ) = 0.13062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 4.7399 2.3830 2.3830 1.0063 1.0063 1.1620 1.1620 1.0796 0.7279 0.7279 0.6740 0.6740 0.5019 0.3404 0.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20141.55373177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11293858 PAW double counting = 18877.43721460 -18732.96574707 entropy T*S EENTRO = 0.04980425 eigenvalues EBANDS = -2138.21131084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48772485 eV energy without entropy = -383.53752910 energy(sigma->0) = -383.50432627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4732826E-02 (-0.3085461E-04) number of electron 184.0000038 magnetization augmentation part 6.1477516 magnetization Broyden mixing: rms(total) = 0.88013E-02 rms(broyden)= 0.88001E-02 rms(prec ) = 0.99463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 5.7862 2.7429 2.4654 1.2679 1.2055 1.2055 1.0370 1.0370 0.8257 0.8257 0.7687 0.7687 0.6083 0.5137 0.3405 0.3405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20142.79321018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11512821 PAW double counting = 18882.74592645 -18738.27599208 entropy T*S EENTRO = 0.04963227 eigenvalues EBANDS = -2136.97704976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49245768 eV energy without entropy = -383.54208995 energy(sigma->0) = -383.50900177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6322761E-02 (-0.3418144E-04) number of electron 184.0000038 magnetization augmentation part 6.1478214 magnetization Broyden mixing: rms(total) = 0.35872E-02 rms(broyden)= 0.35507E-02 rms(prec ) = 0.43041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 6.3566 2.9648 2.3072 1.5512 1.2623 1.2623 1.1025 1.1025 0.8256 0.8256 0.8671 0.7438 0.7438 0.6533 0.5096 0.3405 0.3405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20144.76036028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11216558 PAW double counting = 18885.53717837 -18741.06621960 entropy T*S EENTRO = 0.04960021 eigenvalues EBANDS = -2135.01425212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49878044 eV energy without entropy = -383.54838065 energy(sigma->0) = -383.51531384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4042632E-02 (-0.2862505E-04) number of electron 184.0000038 magnetization augmentation part 6.1479771 magnetization Broyden mixing: rms(total) = 0.38346E-02 rms(broyden)= 0.38175E-02 rms(prec ) = 0.43041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 6.9614 3.0986 2.2452 1.9764 1.2817 1.2817 1.0915 1.0915 0.8566 0.8566 0.7826 0.7826 0.7263 0.7263 0.6782 0.5084 0.3405 0.3405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20145.46578297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10654583 PAW double counting = 18886.60503815 -18742.13308743 entropy T*S EENTRO = 0.04970515 eigenvalues EBANDS = -2134.30834921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50282307 eV energy without entropy = -383.55252822 energy(sigma->0) = -383.51939145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2331572E-02 (-0.8338331E-05) number of electron 184.0000038 magnetization augmentation part 6.1477764 magnetization Broyden mixing: rms(total) = 0.20991E-02 rms(broyden)= 0.20975E-02 rms(prec ) = 0.23806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 7.0620 3.1551 2.3636 1.7234 1.7234 1.1420 1.0222 1.0222 0.8989 0.8989 0.9198 0.7426 0.7426 0.7390 0.7390 0.6411 0.3405 0.3405 0.5094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20145.81861979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10484074 PAW double counting = 18888.21596574 -18743.74412787 entropy T*S EENTRO = 0.04958509 eigenvalues EBANDS = -2133.95590595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50515464 eV energy without entropy = -383.55473973 energy(sigma->0) = -383.52168301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8491046E-03 (-0.2701353E-05) number of electron 184.0000038 magnetization augmentation part 6.1477378 magnetization Broyden mixing: rms(total) = 0.16378E-02 rms(broyden)= 0.16373E-02 rms(prec ) = 0.19370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 7.6796 3.9188 2.4028 2.4028 1.4870 1.2659 1.2659 1.1083 1.1083 0.8880 0.8880 0.8271 0.8271 0.7317 0.7317 0.7712 0.6736 0.3405 0.3405 0.5089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20145.90836168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10395862 PAW double counting = 18888.12368772 -18743.65191856 entropy T*S EENTRO = 0.04961377 eigenvalues EBANDS = -2133.86609101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50600375 eV energy without entropy = -383.55561751 energy(sigma->0) = -383.52254167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2071403E-02 (-0.1304150E-04) number of electron 184.0000038 magnetization augmentation part 6.1477202 magnetization Broyden mixing: rms(total) = 0.14458E-02 rms(broyden)= 0.14456E-02 rms(prec ) = 0.16225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5309 8.0324 4.3429 2.4921 2.4921 1.5343 1.5343 1.1780 1.1149 1.1149 0.8940 0.8940 0.8507 0.8507 0.3405 0.3405 0.7376 0.7376 0.7560 0.7560 0.6468 0.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20146.07629296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09936477 PAW double counting = 18888.92363225 -18744.45166524 entropy T*S EENTRO = 0.04960062 eigenvalues EBANDS = -2133.69582200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50807515 eV energy without entropy = -383.55767577 energy(sigma->0) = -383.52460869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3340663E-03 (-0.1060676E-05) number of electron 184.0000038 magnetization augmentation part 6.1476851 magnetization Broyden mixing: rms(total) = 0.76023E-03 rms(broyden)= 0.75646E-03 rms(prec ) = 0.86483E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5521 8.2399 4.5368 2.5585 2.5585 1.7711 1.7711 1.1398 1.1398 0.9879 0.9879 0.8474 0.8474 1.0093 0.7635 0.7635 0.7775 0.7775 0.8157 0.3405 0.3405 0.6621 0.5090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20146.10818404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09875504 PAW double counting = 18888.80819787 -18744.33616793 entropy T*S EENTRO = 0.04954254 eigenvalues EBANDS = -2133.66366011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50840922 eV energy without entropy = -383.55795176 energy(sigma->0) = -383.52492340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3063595E-03 (-0.1383871E-05) number of electron 184.0000038 magnetization augmentation part 6.1477015 magnetization Broyden mixing: rms(total) = 0.70581E-03 rms(broyden)= 0.70325E-03 rms(prec ) = 0.79439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5828 8.3175 5.1030 2.5672 2.5672 1.9939 1.9939 1.2000 1.1258 1.1258 0.8587 0.8587 0.9129 0.9129 0.8707 0.8707 0.8630 0.8630 0.7750 0.7750 0.3405 0.3405 0.6603 0.5090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20146.10695715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09773163 PAW double counting = 18888.19530285 -18743.72319743 entropy T*S EENTRO = 0.04952812 eigenvalues EBANDS = -2133.66423101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50871558 eV energy without entropy = -383.55824370 energy(sigma->0) = -383.52522495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1688443E-03 (-0.4632492E-06) number of electron 184.0000038 magnetization augmentation part 6.1476864 magnetization Broyden mixing: rms(total) = 0.39048E-03 rms(broyden)= 0.38967E-03 rms(prec ) = 0.43675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6107 8.4557 5.5189 2.7299 2.7299 2.0338 2.0338 1.3356 1.3356 1.0064 1.0064 1.0334 1.0334 0.8449 0.8449 0.3405 0.3405 0.8330 0.8330 0.7833 0.7833 0.8167 0.8167 0.5090 0.6574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20146.12148927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09793842 PAW double counting = 18888.38261147 -18743.91068066 entropy T*S EENTRO = 0.04955726 eigenvalues EBANDS = -2133.64992904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50888442 eV energy without entropy = -383.55844168 energy(sigma->0) = -383.52540351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9160632E-04 (-0.3062451E-06) number of electron 184.0000038 magnetization augmentation part 6.1476768 magnetization Broyden mixing: rms(total) = 0.30213E-03 rms(broyden)= 0.30180E-03 rms(prec ) = 0.33312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6306 8.4812 5.8825 3.0766 2.4635 2.0228 2.0228 1.6577 1.4388 1.1303 1.1303 0.3405 0.3405 1.1029 0.8485 0.8485 0.8999 0.8999 0.7699 0.7699 0.8602 0.8602 0.8743 0.8743 0.5090 0.6592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20146.13085490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09783259 PAW double counting = 18888.26967883 -18743.79779632 entropy T*S EENTRO = 0.04956370 eigenvalues EBANDS = -2133.64050735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50897603 eV energy without entropy = -383.55853973 energy(sigma->0) = -383.52549726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4385363E-04 (-0.1535796E-06) number of electron 184.0000038 magnetization augmentation part 6.1476789 magnetization Broyden mixing: rms(total) = 0.15290E-03 rms(broyden)= 0.15203E-03 rms(prec ) = 0.17437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6756 8.5344 6.1931 3.3899 2.2475 2.2475 2.4410 2.3299 1.2848 1.2848 1.1772 1.1772 0.3405 0.3405 0.8473 0.8473 0.9537 0.9537 0.7781 0.7781 0.8492 0.8492 0.8784 0.8784 0.5090 0.7968 0.6590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20146.14077926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09793845 PAW double counting = 18888.27898100 -18743.80711639 entropy T*S EENTRO = 0.04957193 eigenvalues EBANDS = -2133.63072302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50901988 eV energy without entropy = -383.55859181 energy(sigma->0) = -383.52554386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3438522E-04 (-0.1434666E-06) number of electron 184.0000038 magnetization augmentation part 6.1476809 magnetization Broyden mixing: rms(total) = 0.12473E-03 rms(broyden)= 0.12427E-03 rms(prec ) = 0.13648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6938 8.6957 6.4239 3.9792 2.5270 2.5270 2.1011 2.1011 1.1844 1.1844 1.2701 1.2701 0.3405 0.3405 0.8489 0.8489 0.8996 0.8996 0.5090 0.7736 0.7736 1.0614 0.8900 0.8900 0.9371 0.9371 0.8603 0.6589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20146.15504678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09804313 PAW double counting = 18888.16882425 -18743.69696720 entropy T*S EENTRO = 0.04956331 eigenvalues EBANDS = -2133.61657839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50905427 eV energy without entropy = -383.55861758 energy(sigma->0) = -383.52557537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8611221E-05 (-0.5239989E-07) number of electron 184.0000038 magnetization augmentation part 6.1476809 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.40140181 -Hartree energ DENC = -20146.15954304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09808891 PAW double counting = 18888.11256888 -18743.64070971 entropy T*S EENTRO = 0.04956370 eigenvalues EBANDS = -2133.61213903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50906288 eV energy without entropy = -383.55862658 energy(sigma->0) = -383.52558411 -------------------------------------------------------------------------------------------------------- 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 -57.6066 2 -57.4332 3 -57.9753 4 -57.6463 5 -57.5712 6 -58.0259 7 -93.0796 8 -93.5371 9 -93.0787 10 -92.8029 11 -92.7753 12 -93.1812 13 -93.5689 14 -93.1319 15 -92.8444 16 -92.8027 17 -79.3821 18 -79.7157 19 -80.4405 20 -80.2363 21 -79.5014 22 -79.7922 23 -80.5046 24 -80.2908 25 -71.9813 26 -72.2385 27 -72.2657 28 -71.9496 29 -72.1569 30 -72.3426 31 -41.7206 32 -41.6272 33 -43.4307 34 -41.2422 35 -41.1968 36 -41.3007 37 -41.7615 38 -41.7974 39 -41.7317 40 -44.7851 41 -44.7516 42 -39.7834 43 -39.7535 44 -39.7038 45 -39.7567 46 -39.7504 47 -39.8375 48 -42.9187 49 -42.9752 50 -42.9743 51 -42.9088 52 -41.7595 53 -41.6697 54 -43.5392 55 -41.3700 56 -41.3090 57 -41.4460 58 -41.8084 59 -41.8443 60 -41.7869 61 -44.8165 62 -44.7036 63 -39.9279 64 -39.8383 65 -39.8717 66 -39.8243 67 -39.7454 68 -39.8150 69 -42.9486 70 -42.9298 71 -42.9966 72 -43.0715 E-fermi : -5.1943 XC(G=0): -1.0398 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0626 2.00000 2 -25.0174 2.00000 3 -24.4996 2.00000 4 -24.4695 2.00000 5 -24.1418 2.00000 6 -24.0641 2.00000 7 -23.6318 2.00000 8 -23.5341 2.00000 9 -20.5177 2.00000 10 -20.5070 2.00000 11 -20.3350 2.00000 12 -20.3274 2.00000 13 -19.5702 2.00000 14 -19.5288 2.00000 15 -17.2850 2.00000 16 -17.2352 2.00000 17 -16.7912 2.00000 18 -16.7134 2.00000 19 -16.3899 2.00000 20 -16.2978 2.00000 21 -13.7056 2.00000 22 -13.6065 2.00000 23 -13.3652 2.00000 24 -13.2408 2.00000 25 -12.8119 2.00000 26 -12.7680 2.00000 27 -12.5572 2.00000 28 -12.5218 2.00000 29 -12.2728 2.00000 30 -12.1431 2.00000 31 -11.7026 2.00000 32 -11.6291 2.00000 33 -11.4426 2.00000 34 -11.3696 2.00000 35 -11.3282 2.00000 36 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2.00001 89 -5.4037 2.05861 90 -5.3911 2.04672 91 -5.3565 1.98542 92 -5.3314 1.90923 93 -0.8366 -0.00000 94 -0.7620 -0.00000 95 -0.3738 -0.00000 96 -0.3498 -0.00000 97 -0.2075 -0.00000 98 -0.1119 -0.00000 99 -0.0636 -0.00000 100 -0.0405 -0.00000 101 0.1408 0.00000 102 0.2391 0.00000 103 0.2852 0.00000 104 0.3297 0.00000 105 0.3710 0.00000 106 0.4043 0.00000 107 0.5098 0.00000 108 0.5209 0.00000 109 0.5401 0.00000 110 0.5937 0.00000 111 0.6318 0.00000 112 0.6577 0.00000 113 0.6713 0.00000 114 0.6925 0.00000 115 0.7471 0.00000 116 0.7559 0.00000 117 0.7997 0.00000 118 0.8139 0.00000 119 0.8291 0.00000 120 0.8390 0.00000 121 0.9039 0.00000 122 0.9149 0.00000 123 0.9236 0.00000 124 1.0274 0.00000 125 1.0458 0.00000 126 1.0808 0.00000 127 1.0954 0.00000 128 1.1126 0.00000 129 1.1398 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.538 18.002 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.317 0.001 -0.003 8.448 -0.003 0.005 0.003 0.004 0.001 -4.315 0.001 -0.003 8.444 -0.002 -0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.437 -0.004 -0.006 8.448 -0.003 0.005 -18.667 0.005 -0.009 -0.010 -0.013 -0.003 8.444 -0.002 0.005 -18.658 0.003 0.004 0.005 0.005 -0.002 8.437 -0.009 0.003 -18.645 total augmentation occupancy for first ion, spin component: 1 7.255 -3.075 0.102 0.199 -0.040 0.015 0.031 -0.007 -3.075 1.331 -0.078 -0.157 0.039 -0.008 -0.017 0.004 0.102 -0.078 1.590 0.000 -0.006 0.137 -0.003 0.005 0.199 -0.157 0.000 1.586 0.000 -0.003 0.131 -0.002 -0.040 0.039 -0.006 0.000 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5054.08608 3575.46158 5159.84107 596.93783 -450.26225 1358.97571 Hartree 7054.24469 5703.29531 7388.62358 497.14240 -377.97989 1319.56675 E(xc) -723.77324 -723.96448 -723.78937 0.28075 -0.29757 -0.11062 Local -14100.50540-11267.41705-14515.28055 -1086.14333 806.45685 -2680.93253 n-local -65.40982 -63.23939 -64.62005 0.03351 -0.23357 -1.52596 augment 10.98756 10.21963 10.06967 -0.34760 1.46873 -0.02336 Kinetic 2746.35777 2741.37275 2720.74553 -7.72855 20.64287 3.87188 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2496167 -11.5089003 -11.6473633 0.1750058 -0.2048357 -0.1781494 in kB -2.0026534 -2.0488110 -2.0734602 0.0311545 -0.0364648 -0.0317141 external PRESSURE = -2.0416415 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.925E+02 -.315E+02 -.106E+03 -.913E+02 0.302E+02 0.103E+03 -.126E+01 0.141E+01 0.326E+01 -.774E-06 -.251E-04 0.822E-04 0.524E+02 0.182E+03 0.265E+02 -.521E+02 -.179E+03 -.262E+02 -.325E+00 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0.283E+02 0.657E+02 0.558E+02 -.132E+01 -.698E+01 -.162E+01 0.254E-04 0.122E-03 -.651E-05 -.750E+02 0.568E+02 -.446E+02 0.808E+02 -.610E+02 0.462E+02 -.572E+01 0.414E+01 -.149E+01 0.105E-03 -.709E-04 -.280E-04 -.688E+02 0.116E+02 0.648E+02 0.736E+02 -.102E+02 -.694E+02 -.503E+01 -.148E+01 0.475E+01 -.128E-03 -.644E-05 0.131E-03 -.339E+02 0.833E+02 -.324E+02 0.358E+02 -.888E+02 0.367E+02 -.192E+01 0.548E+01 -.425E+01 -.579E-04 0.167E-03 -.951E-04 ----------------------------------------------------------------------------------------------- 0.404E+02 -.596E+02 -.324E+02 -.142E-13 0.995E-13 -.220E-12 -.404E+02 0.596E+02 0.324E+02 0.190E-03 -.278E-02 0.356E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08366 10.58301 4.57868 -0.048215 0.023084 0.016261 7.62937 7.96975 3.85412 -0.000306 0.037595 -0.001683 3.72320 9.16088 3.10443 0.016627 0.011258 0.002126 19.73197 12.74503 7.60670 -0.001893 -0.028685 -0.009545 16.83197 11.57681 7.63060 -0.000922 0.004012 0.007915 18.23004 15.48218 7.59572 -0.016590 0.012661 0.000013 7.69336 9.83299 3.95096 0.067422 0.017051 -0.015939 4.67907 10.75177 3.36994 -0.111491 0.032111 -0.019569 10.44084 10.82863 5.09637 -0.031290 -0.087987 0.025840 13.11768 9.53572 5.11412 0.005793 0.020104 -0.041833 10.87047 8.48178 6.96667 0.011993 0.089851 -0.081924 18.54766 11.46022 6.89663 0.039553 -0.033384 0.018286 19.66108 14.47540 6.92665 -0.032186 -0.010518 0.042905 19.45881 8.40822 6.84065 0.010566 0.060567 0.056680 17.50582 6.38468 5.77879 0.015370 0.079777 -0.025669 17.35288 7.28456 8.69654 0.090321 0.050812 0.266716 8.06704 10.48387 2.47664 -0.005986 -0.017834 0.017798 8.89846 10.23972 5.00862 0.059892 0.026030 -0.001359 5.40317 11.26807 1.94966 0.061979 -0.042383 0.086260 3.61669 11.97203 3.78911 0.329503 0.027130 -0.136673 18.47687 11.62041 5.25129 0.003472 0.023986 -0.007695 19.14877 9.96715 7.26479 -0.020303 0.035783 -0.020214 19.55514 14.24794 5.27134 -0.007236 0.035068 -0.050447 21.08098 15.31437 7.16464 0.039097 0.104097 0.094118 11.48492 9.57180 5.72959 -0.000834 0.058330 -0.044530 9.99092 9.23524 8.24238 -0.145534 -0.018496 -0.030872 13.78913 11.12753 5.20523 -0.128048 -0.009157 0.383582 18.09651 7.36848 7.11037 -0.010181 -0.073615 -0.175608 18.40736 7.67026 10.01017 -0.209347 -0.174965 -0.178681 18.54728 5.12745 5.21410 0.157306 0.058214 -0.168083 5.73051 10.01730 5.45875 0.014750 0.009221 -0.007432 6.31784 11.60304 4.93436 0.012459 -0.023067 -0.004953 7.30532 10.90217 2.02332 -0.003295 -0.008264 -0.008572 7.47226 7.51276 4.84138 -0.006518 -0.016139 0.029826 8.57959 7.58707 3.45393 0.019792 -0.017200 -0.009887 6.82585 7.63248 3.18365 -0.026318 -0.022925 -0.021206 2.92862 9.29086 2.35219 0.023034 -0.003614 0.022390 3.25388 8.81133 4.03834 0.004847 0.004688 -0.019796 4.39063 8.35918 2.75146 -0.021243 0.013472 0.005798 4.84842 11.73608 1.30851 -0.057401 0.042159 -0.054683 2.76800 11.71885 4.16805 -0.262920 -0.078753 0.116122 10.93977 11.23330 3.75160 -0.001039 -0.003670 0.015009 10.39538 12.00328 6.01530 -0.002295 -0.003020 -0.006917 13.83217 8.47858 5.89779 -0.002106 0.017832 -0.006529 13.17597 9.19228 3.65841 -0.001144 0.008062 0.044717 9.93148 7.50424 6.35374 -0.036966 -0.045642 -0.014233 12.05320 7.80018 7.55115 0.054203 -0.040292 0.038309 9.03930 9.55788 8.07244 0.055334 -0.028992 0.007708 10.46111 9.85050 8.89911 0.052619 0.056697 0.066377 14.46684 11.42617 4.51348 0.130815 0.058780 -0.105202 13.96173 11.57457 6.11039 -0.024935 -0.115030 -0.263713 19.61599 12.77617 8.70360 -0.002371 0.009457 0.003575 20.75368 12.37035 7.41403 -0.007645 0.001508 0.001951 18.85063 12.46374 4.91819 -0.005138 -0.020877 0.010509 16.83045 11.38535 8.71446 0.007429 0.001670 -0.008870 16.17403 10.83267 7.15558 0.007389 -0.002333 0.002956 16.39407 12.57265 7.45939 0.002305 -0.001743 0.001043 18.20469 16.49269 7.15731 -0.000375 -0.025419 0.009954 18.29982 15.59044 8.69083 -0.007095 0.003640 -0.033140 17.26562 14.99877 7.37498 0.022856 0.010506 0.001909 19.78726 14.99876 4.70097 -0.005340 -0.030368 0.015825 21.09233 16.00541 7.84769 -0.009105 -0.094689 -0.089000 19.80593 8.30947 5.39130 0.000564 -0.002394 -0.024316 20.63101 7.99591 7.66402 0.011999 -0.006946 0.004292 16.25065 5.75165 6.27196 -0.017607 -0.003019 0.013756 17.26238 7.24446 4.58283 0.010919 -0.021121 0.049573 16.22684 8.25904 8.79951 -0.017146 -0.002356 -0.007862 16.85432 5.89005 8.87501 0.002157 -0.005743 -0.006134 18.60033 8.64107 10.22394 0.038664 0.177888 0.044643 19.21880 7.09273 10.20775 0.064012 -0.037211 0.015943 19.28421 5.34476 4.53948 -0.160745 -0.045592 0.146553 18.82826 4.36189 5.82145 0.004066 -0.019663 0.015533 ----------------------------------------------------------------------------------- total drift: 0.017112 -0.027966 -0.001136 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5090628769 eV energy without entropy= -383.5586265804 energy(sigma->0) = -383.52558411 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.492 0.013 2.177 2 0.672 1.506 0.017 2.196 3 0.671 1.502 0.017 2.191 4 0.671 1.492 0.013 2.177 5 0.672 1.504 0.017 2.193 6 0.671 1.503 0.017 2.191 7 0.667 0.960 0.333 1.960 8 0.672 0.956 0.316 1.944 9 0.677 0.958 0.264 1.899 10 0.678 0.981 0.237 1.896 11 0.680 0.984 0.236 1.899 12 0.666 0.958 0.333 1.957 13 0.672 0.960 0.319 1.951 14 0.674 0.966 0.275 1.914 15 0.678 0.980 0.235 1.893 16 0.679 0.979 0.236 1.895 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.210 19 1.241 2.954 0.010 4.206 20 1.245 2.946 0.011 4.201 21 1.244 2.949 0.010 4.203 22 1.234 2.975 0.005 4.214 23 1.242 2.952 0.010 4.204 24 1.245 2.943 0.010 4.198 25 0.974 2.192 0.006 3.172 26 0.964 2.235 0.014 3.213 27 0.963 2.233 0.014 3.210 28 0.975 2.197 0.006 3.178 29 0.962 2.240 0.014 3.216 30 0.964 2.231 0.014 3.208 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.157 0.006 0.000 0.163 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.161 0.004 0.000 0.166 51 0.159 0.004 0.000 0.163 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.159 0.004 0.000 0.164 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.76 3.02 91.88 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 702.912 User time (sec): 625.237 System time (sec): 77.675 Elapsed time (sec): 704.393 Maximum memory used (kb): 1304972. Average memory used (kb): N/A Minor page faults: 398297 Major page faults: 0 Voluntary context switches: 13888