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 03:15:29 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.369 0.576 0.412- 31 1.11 32 1.11 8 1.86 7 1.87 2 0.365 0.464 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.458 0.502 0.393- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.624 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.590 0.522 0.504- 57 1.10 56 1.10 55 1.10 12 1.86 6 0.634 0.722 0.505- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.346 0.550 0.523- 18 1.65 17 1.66 1 1.87 2 1.87 8 0.431 0.585 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.241 0.553 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.407 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.580 0.555 0.389- 22 1.64 21 1.67 5 1.86 4 1.88 13 0.617 0.705 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.572 0.430 0.250- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.50 30 1.72 28 1.77 16 0.639 0.326 0.317- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.360 0.606 0.599- 33 0.98 7 1.66 18 0.292 0.548 0.515- 9 1.64 7 1.65 19 0.444 0.621 0.506- 40 0.97 8 1.69 20 0.443 0.638 0.325- 41 0.98 8 1.67 21 0.533 0.599 0.384- 54 1.00 12 1.67 22 0.579 0.491 0.321- 12 1.64 14 1.64 23 0.562 0.721 0.376- 61 0.97 13 1.69 24 0.643 0.755 0.317- 62 0.97 13 1.66 25 0.222 0.474 0.591- 9 1.75 10 1.75 11 1.76 26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72 27 0.149 0.505 0.718- 50 1.02 51 1.02 10 1.73 28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.77 29 0.680 0.372 0.266- 69 1.02 70 1.02 16 1.72 30 0.517 0.252 0.228- 71 1.02 72 1.02 15 1.72 31 0.360 0.541 0.359- 1 1.11 32 0.354 0.625 0.395- 1 1.11 33 0.390 0.625 0.589- 17 0.98 34 0.357 0.426 0.508- 2 1.10 35 0.350 0.451 0.621- 2 1.10 36 0.402 0.463 0.567- 2 1.10 37 0.494 0.509 0.391- 3 1.09 38 0.449 0.478 0.330- 3 1.10 39 0.451 0.467 0.447- 3 1.10 40 0.475 0.634 0.513- 19 0.97 41 0.474 0.637 0.307- 20 0.98 42 0.239 0.597 0.637- 9 1.49 43 0.212 0.581 0.485- 9 1.49 44 0.192 0.393 0.712- 10 1.49 45 0.231 0.495 0.764- 10 1.49 46 0.265 0.370 0.521- 11 1.49 47 0.184 0.362 0.542- 11 1.49 48 0.243 0.443 0.369- 26 1.02 49 0.188 0.451 0.383- 26 1.02 50 0.148 0.555 0.733- 27 1.02 51 0.121 0.491 0.685- 27 1.02 52 0.657 0.600 0.368- 4 1.10 53 0.621 0.617 0.278- 4 1.10 54 0.539 0.648 0.380- 21 1.00 55 0.621 0.495 0.508- 5 1.10 56 0.563 0.487 0.523- 5 1.10 57 0.590 0.562 0.553- 5 1.10 58 0.628 0.775 0.523- 6 1.10 59 0.669 0.710 0.515- 6 1.10 60 0.614 0.691 0.553- 6 1.10 61 0.550 0.767 0.373- 23 0.97 62 0.661 0.791 0.343- 24 0.97 63 0.525 0.427 0.220- 14 1.49 64 0.601 0.445 0.172- 14 1.49 65 0.561 0.244 0.376- 15 1.50 66 0.504 0.333 0.359- 15 1.49 67 0.649 0.332 0.415- 16 1.50 68 0.643 0.254 0.289- 16 1.49 69 0.694 0.412 0.296- 29 1.02 70 0.683 0.375 0.198- 29 1.02 71 0.495 0.275 0.187- 30 1.02 72 0.535 0.216 0.194- 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) 0.369042950 0.576441020 0.412123940 0.365344190 0.464475980 0.557089480 0.458350150 0.501857230 0.392975860 0.623518970 0.616662180 0.351097160 0.589538870 0.521997880 0.503607000 0.633625330 0.721937450 0.505396000 0.346257720 0.549690940 0.522536280 0.430797490 0.584989400 0.407545620 0.240999180 0.552850530 0.556641360 0.199107980 0.466137270 0.698186600 0.222043790 0.406752930 0.515590480 0.580142050 0.555332970 0.389030660 0.616557370 0.705143200 0.387737480 0.572307130 0.429614960 0.249503610 0.541077100 0.294712910 0.315156900 0.639242070 0.325662170 0.316922860 0.359697730 0.606361060 0.598613620 0.291544510 0.548116980 0.515356040 0.443939900 0.620897460 0.506158620 0.442595790 0.637797290 0.325039860 0.532845080 0.598735160 0.384059390 0.578652970 0.490953850 0.321399680 0.561725200 0.721440990 0.376462990 0.643427800 0.755022940 0.317490070 0.221516740 0.474453010 0.590697490 0.215938860 0.427984550 0.405139860 0.148627750 0.505072900 0.718416550 0.584737490 0.351384540 0.292085030 0.680326160 0.371806050 0.265829180 0.517306180 0.251600170 0.228151100 0.359599740 0.540541510 0.359396390 0.353918470 0.625107290 0.394654520 0.389548920 0.624735580 0.588501170 0.356738600 0.425837420 0.507684750 0.349642170 0.450606270 0.620712680 0.401639060 0.463256530 0.567094940 0.494287570 0.509228180 0.390512820 0.448502540 0.477732050 0.330059660 0.451048190 0.466603770 0.447127160 0.474990440 0.634178420 0.512698620 0.473843420 0.636783540 0.307120120 0.239434500 0.596802320 0.636865580 0.212200660 0.580683250 0.484989290 0.192421950 0.393119650 0.712452560 0.230615750 0.495374510 0.764165590 0.265267650 0.370184750 0.521443540 0.184399890 0.362266480 0.542194810 0.242970980 0.442660060 0.369143290 0.187952340 0.451499090 0.383025060 0.147836110 0.554729740 0.733295330 0.120587580 0.491319690 0.684792280 0.657413140 0.599634950 0.368200920 0.621378840 0.617188190 0.277565440 0.538527370 0.647715170 0.379694590 0.621286910 0.494689020 0.508276410 0.562887010 0.487024290 0.522520970 0.590043880 0.562315080 0.553425160 0.628219990 0.774706610 0.523433260 0.669157810 0.710425610 0.514789540 0.614488520 0.691253340 0.552829020 0.550152590 0.766569400 0.373151840 0.661225700 0.790605810 0.342882630 0.524699960 0.427248310 0.220413750 0.601439650 0.445118480 0.171516850 0.561026910 0.243935290 0.376466430 0.504247740 0.332682460 0.358519500 0.648628190 0.331679790 0.414502030 0.643151280 0.254195510 0.288830580 0.693710670 0.412492350 0.296153890 0.683328950 0.374748250 0.198426440 0.494960380 0.274561440 0.187482070 0.534665820 0.216010830 0.194499370 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) 0.36904295 0.57644102 0.41212394 0.36534419 0.46447598 0.55708948 0.45835015 0.50185723 0.39297586 0.62351897 0.61666218 0.35109716 0.58953887 0.52199788 0.50360700 0.63362533 0.72193745 0.50539600 0.34625772 0.54969094 0.52253628 0.43079749 0.58498940 0.40754562 0.24099918 0.55285053 0.55664136 0.19910798 0.46613727 0.69818660 0.22204379 0.40675293 0.51559048 0.58014205 0.55533297 0.38903066 0.61655737 0.70514320 0.38773748 0.57230713 0.42961496 0.24950361 0.54107710 0.29471291 0.31515690 0.63924207 0.32566217 0.31692286 0.35969773 0.60636106 0.59861362 0.29154451 0.54811698 0.51535604 0.44393990 0.62089746 0.50615862 0.44259579 0.63779729 0.32503986 0.53284508 0.59873516 0.38405939 0.57865297 0.49095385 0.32139968 0.56172520 0.72144099 0.37646299 0.64342780 0.75502294 0.31749007 0.22151674 0.47445301 0.59069749 0.21593886 0.42798455 0.40513986 0.14862775 0.50507290 0.71841655 0.58473749 0.35138454 0.29208503 0.68032616 0.37180605 0.26582918 0.51730618 0.25160017 0.22815110 0.35959974 0.54054151 0.35939639 0.35391847 0.62510729 0.39465452 0.38954892 0.62473558 0.58850117 0.35673860 0.42583742 0.50768475 0.34964217 0.45060627 0.62071268 0.40163906 0.46325653 0.56709494 0.49428757 0.50922818 0.39051282 0.44850254 0.47773205 0.33005966 0.45104819 0.46660377 0.44712716 0.47499044 0.63417842 0.51269862 0.47384342 0.63678354 0.30712012 0.23943450 0.59680232 0.63686558 0.21220066 0.58068325 0.48498929 0.19242195 0.39311965 0.71245256 0.23061575 0.49537451 0.76416559 0.26526765 0.37018475 0.52144354 0.18439989 0.36226648 0.54219481 0.24297098 0.44266006 0.36914329 0.18795234 0.45149909 0.38302506 0.14783611 0.55472974 0.73329533 0.12058758 0.49131969 0.68479228 0.65741314 0.59963495 0.36820092 0.62137884 0.61718819 0.27756544 0.53852737 0.64771517 0.37969459 0.62128691 0.49468902 0.50827641 0.56288701 0.48702429 0.52252097 0.59004388 0.56231508 0.55342516 0.62821999 0.77470661 0.52343326 0.66915781 0.71042561 0.51478954 0.61448852 0.69125334 0.55282902 0.55015259 0.76656940 0.37315184 0.66122570 0.79060581 0.34288263 0.52469996 0.42724831 0.22041375 0.60143965 0.44511848 0.17151685 0.56102691 0.24393529 0.37646643 0.50424774 0.33268246 0.35851950 0.64862819 0.33167979 0.41450203 0.64315128 0.25419551 0.28883058 0.69371067 0.41249235 0.29615389 0.68332895 0.37474825 0.19842644 0.49496038 0.27456144 0.18748207 0.53466582 0.21601083 0.19449937 position of ions in cartesian coordinates (Angst): 11.07128850 11.52882040 6.18185910 10.96032570 9.28951960 8.35634220 13.75050450 10.03714460 5.89463790 18.70556910 12.33324360 5.26645740 17.68616610 10.43995760 7.55410500 19.00875990 14.43874900 7.58094000 10.38773160 10.99381880 7.83804420 12.92392470 11.69978800 6.11318430 7.22997540 11.05701060 8.34962040 5.97323940 9.32274540 10.47279900 6.66131370 8.13505860 7.73385720 17.40426150 11.10665940 5.83545990 18.49672110 14.10286400 5.81606220 17.16921390 8.59229920 3.74255415 16.23231300 5.89425820 4.72735350 19.17726210 6.51324340 4.75384290 10.79093190 12.12722120 8.97920430 8.74633530 10.96233960 7.73034060 13.31819700 12.41794920 7.59237930 13.27787370 12.75594580 4.87559790 15.98535240 11.97470320 5.76089085 17.35958910 9.81907700 4.82099520 16.85175600 14.42881980 5.64694485 19.30283400 15.10045880 4.76235105 6.64550220 9.48906020 8.86046235 6.47816580 8.55969100 6.07709790 4.45883250 10.10145800 10.77624825 17.54212470 7.02769080 4.38127545 20.40978480 7.43612100 3.98743770 15.51918540 5.03200340 3.42226650 10.78799220 10.81083020 5.39094585 10.61755410 12.50214580 5.91981780 11.68646760 12.49471160 8.82751755 10.70215800 8.51674840 7.61527125 10.48926510 9.01212540 9.31069020 12.04917180 9.26513060 8.50642410 14.82862710 10.18456360 5.85769230 13.45507620 9.55464100 4.95089490 13.53144570 9.33207540 6.70690740 14.24971320 12.68356840 7.69047930 14.21530260 12.73567080 4.60680180 7.18303500 11.93604640 9.55298370 6.36601980 11.61366500 7.27483935 5.77265850 7.86239300 10.68678840 6.91847250 9.90749020 11.46248385 7.95802950 7.40369500 7.82165310 5.53199670 7.24532960 8.13292215 7.28912940 8.85320120 5.53714935 5.63857020 9.02998180 5.74537590 4.43508330 11.09459480 10.99942995 3.61762740 9.82639380 10.27188420 19.72239420 11.99269900 5.52301380 18.64136520 12.34376380 4.16348160 16.15582110 12.95430340 5.69541885 18.63860730 9.89378040 7.62414615 16.88661030 9.74048580 7.83781455 17.70131640 11.24630160 8.30137740 18.84659970 15.49413220 7.85149890 20.07473430 14.20851220 7.72184310 18.43465560 13.82506680 8.29243530 16.50457770 15.33138800 5.59727760 19.83677100 15.81211620 5.14323945 15.74099880 8.54496620 3.30620625 18.04318950 8.90236960 2.57275275 16.83080730 4.87870580 5.64699645 15.12743220 6.65364920 5.37779250 19.45884570 6.63359580 6.21753045 19.29453840 5.08391020 4.33245870 20.81132010 8.24984700 4.44230835 20.49986850 7.49496500 2.97639660 14.84881140 5.49122880 2.81223105 16.03997460 4.32021660 2.91749055 -------------------------------------------------------------------------------------------------------- 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 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2396 Maximum index for augmentation-charges 4257 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1629410E+04 (-0.4227452E+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 = 16477.69170088 -Hartree energ DENC = -21993.36923063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36463024 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02275418 eigenvalues EBANDS = -925.15021550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1629.40959136 eV energy without entropy = 1629.38683718 energy(sigma->0) = 1629.40200664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1325967E+04 (-0.1247713E+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 = 16477.69170088 -Hartree energ DENC = -21993.36923063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36463024 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06827726 eigenvalues EBANDS = -2251.02616016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.44261526 eV energy without entropy = 303.51089252 energy(sigma->0) = 303.46537435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6585526E+03 (-0.6517010E+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 = 16477.69170088 -Hartree energ DENC = -21993.36923063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36463024 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01949107 eigenvalues EBANDS = -2909.66652178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.10997803 eV energy without entropy = -355.12946910 energy(sigma->0) = -355.11647505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7785396E+02 (-0.7757076E+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 = 16477.69170088 -Hartree energ DENC = -21993.36923063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36463024 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03415484 eigenvalues EBANDS = -2987.53514208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.96393456 eV energy without entropy = -432.99808940 energy(sigma->0) = -432.97531950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1772923E+01 (-0.1769618E+01) number of electron 183.9999996 magnetization augmentation part 8.2866645 magnetization Broyden mixing: rms(total) = 0.42571E+01 rms(broyden)= 0.42546E+01 rms(prec ) = 0.44164E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -21993.36923063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36463024 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03445901 eigenvalues EBANDS = -2989.30836910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.73685741 eV energy without entropy = -434.77131641 energy(sigma->0) = -434.74834374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4577880E+02 (-0.1477716E+02) number of electron 183.9999995 magnetization augmentation part 6.4111420 magnetization Broyden mixing: rms(total) = 0.20777E+01 rms(broyden)= 0.20769E+01 rms(prec ) = 0.21156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 1.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22417.84356904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.56803220 PAW double counting = 10126.14120160 -9980.64788915 entropy T*S EENTRO = 0.04369246 eigenvalues EBANDS = -2539.15293087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.95805632 eV energy without entropy = -389.00174879 energy(sigma->0) = -388.97262048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3486405E+01 (-0.1267154E+01) number of electron 183.9999993 magnetization augmentation part 6.1133405 magnetization Broyden mixing: rms(total) = 0.10379E+01 rms(broyden)= 0.10377E+01 rms(prec ) = 0.10636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22559.67097166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.79637256 PAW double counting = 15056.46662285 -14911.72575559 entropy T*S EENTRO = 0.05106939 eigenvalues EBANDS = -2401.32239502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.47165099 eV energy without entropy = -385.52272038 energy(sigma->0) = -385.48867412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1415687E+01 (-0.3300770E+00) number of electron 183.9999994 magnetization augmentation part 6.2112341 magnetization Broyden mixing: rms(total) = 0.43120E+00 rms(broyden)= 0.43113E+00 rms(prec ) = 0.45015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 2.2451 1.0686 1.0686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22630.60094187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.71910580 PAW double counting = 17264.17646311 -17119.64984236 entropy T*S EENTRO = 0.01948962 eigenvalues EBANDS = -2332.65364429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05596351 eV energy without entropy = -384.07545313 energy(sigma->0) = -384.06246005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5798483E+00 (-0.6930642E-01) number of electron 183.9999993 magnetization augmentation part 6.1829950 magnetization Broyden mixing: rms(total) = 0.99016E-01 rms(broyden)= 0.98935E-01 rms(prec ) = 0.11935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 2.2893 1.0077 1.0077 1.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22711.59292241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81879321 PAW double counting = 18920.81647131 -18776.59723684 entropy T*S EENTRO = 0.02696679 eigenvalues EBANDS = -2254.88159371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47611517 eV energy without entropy = -383.50308195 energy(sigma->0) = -383.48510410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5798431E-01 (-0.2022011E-01) number of electron 183.9999993 magnetization augmentation part 6.1699013 magnetization Broyden mixing: rms(total) = 0.88961E-01 rms(broyden)= 0.88781E-01 rms(prec ) = 0.10495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2137 2.2859 1.2491 0.9491 0.9491 0.6354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22734.50388668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46637749 PAW double counting = 19024.28765161 -18880.03399437 entropy T*S EENTRO = 0.02676815 eigenvalues EBANDS = -2232.59445354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41813086 eV energy without entropy = -383.44489901 energy(sigma->0) = -383.42705357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1739469E-01 (-0.1314150E-01) number of electron 183.9999993 magnetization augmentation part 6.1684763 magnetization Broyden mixing: rms(total) = 0.61793E-01 rms(broyden)= 0.61622E-01 rms(prec ) = 0.77965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 2.1527 1.7213 1.1157 1.1157 0.8739 0.4452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22741.67310431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59284445 PAW double counting = 19025.26579416 -18880.98284566 entropy T*S EENTRO = 0.02645488 eigenvalues EBANDS = -2225.56328616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40073616 eV energy without entropy = -383.42719105 energy(sigma->0) = -383.40955446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2761601E-01 (-0.1986650E-02) number of electron 183.9999993 magnetization augmentation part 6.1708876 magnetization Broyden mixing: rms(total) = 0.37284E-01 rms(broyden)= 0.37271E-01 rms(prec ) = 0.52357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 2.5530 2.5530 1.0810 1.0810 0.8437 0.8437 0.5165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22759.85911256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87887423 PAW double counting = 18999.24161461 -18854.88759384 entropy T*S EENTRO = 0.02616025 eigenvalues EBANDS = -2207.70646933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37312016 eV energy without entropy = -383.39928040 energy(sigma->0) = -383.38184024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1878786E-01 (-0.2963148E-02) number of electron 183.9999993 magnetization augmentation part 6.1670164 magnetization Broyden mixing: rms(total) = 0.22561E-01 rms(broyden)= 0.22477E-01 rms(prec ) = 0.32675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 2.6750 2.6750 1.1111 1.1111 1.0457 1.0457 0.7252 0.5453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22783.18108782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28436345 PAW double counting = 18984.69504180 -18840.29084968 entropy T*S EENTRO = 0.02515362 eigenvalues EBANDS = -2184.82036016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35433230 eV energy without entropy = -383.37948592 energy(sigma->0) = -383.36271684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7001948E-02 (-0.2412366E-02) number of electron 183.9999993 magnetization augmentation part 6.1613440 magnetization Broyden mixing: rms(total) = 0.17935E-01 rms(broyden)= 0.17896E-01 rms(prec ) = 0.24317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 3.3284 2.5003 1.2339 1.2339 1.0026 1.0026 0.9398 0.7052 0.5585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22796.60509177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45697165 PAW double counting = 18965.38558345 -18820.97809807 entropy T*S EENTRO = 0.02665752 eigenvalues EBANDS = -2171.58076350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36133424 eV energy without entropy = -383.38799176 energy(sigma->0) = -383.37022008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6377936E-02 (-0.5973027E-03) number of electron 183.9999993 magnetization augmentation part 6.1627081 magnetization Broyden mixing: rms(total) = 0.12034E-01 rms(broyden)= 0.12021E-01 rms(prec ) = 0.16720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 3.5562 2.4062 1.8296 1.0177 1.0177 1.1572 1.1572 0.9455 0.6341 0.5765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22804.53033878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51995402 PAW double counting = 18947.68767601 -18803.26437662 entropy T*S EENTRO = 0.02620362 eigenvalues EBANDS = -2163.74023691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36771218 eV energy without entropy = -383.39391580 energy(sigma->0) = -383.37644672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1201981E-01 (-0.2906437E-03) number of electron 183.9999993 magnetization augmentation part 6.1622519 magnetization Broyden mixing: rms(total) = 0.67446E-02 rms(broyden)= 0.67380E-02 rms(prec ) = 0.10148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5695 4.8921 2.4703 2.4703 1.0317 1.0317 1.0929 1.0929 1.0731 0.8480 0.6986 0.5623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22811.66202117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57641596 PAW double counting = 18946.53250927 -18802.11071796 entropy T*S EENTRO = 0.02617079 eigenvalues EBANDS = -2156.67549536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37973199 eV energy without entropy = -383.40590279 energy(sigma->0) = -383.38845559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1049569E-01 (-0.2084226E-03) number of electron 183.9999993 magnetization augmentation part 6.1628188 magnetization Broyden mixing: rms(total) = 0.51135E-02 rms(broyden)= 0.51110E-02 rms(prec ) = 0.66178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6505 5.7459 2.7367 2.4086 1.1200 1.1200 1.0496 1.0496 1.1404 1.1404 1.0574 0.6721 0.5652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22817.72807357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59196716 PAW double counting = 18936.32625239 -18791.89803367 entropy T*S EENTRO = 0.02620641 eigenvalues EBANDS = -2150.64195288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39022768 eV energy without entropy = -383.41643409 energy(sigma->0) = -383.39896315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8582916E-02 (-0.1470735E-03) number of electron 183.9999993 magnetization augmentation part 6.1624888 magnetization Broyden mixing: rms(total) = 0.39417E-02 rms(broyden)= 0.39342E-02 rms(prec ) = 0.47839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6186 6.0183 2.8301 2.3740 1.2757 1.2757 1.2345 1.0383 1.0383 0.9872 0.9872 0.5661 0.6676 0.7488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22819.86304115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58863366 PAW double counting = 18938.08140843 -18793.65203161 entropy T*S EENTRO = 0.02639923 eigenvalues EBANDS = -2148.51358564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39881060 eV energy without entropy = -383.42520983 energy(sigma->0) = -383.40761034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4564886E-02 (-0.2975411E-04) number of electron 183.9999993 magnetization augmentation part 6.1621495 magnetization Broyden mixing: rms(total) = 0.26369E-02 rms(broyden)= 0.26355E-02 rms(prec ) = 0.33071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7064 6.7089 3.0745 2.3043 2.0605 1.1083 1.1083 1.2555 1.2555 1.0095 1.0095 0.5658 0.6687 0.8804 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22820.33685341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58135217 PAW double counting = 18941.86117741 -18797.43154569 entropy T*S EENTRO = 0.02631168 eigenvalues EBANDS = -2148.03722412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40337548 eV energy without entropy = -383.42968716 energy(sigma->0) = -383.41214604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4656938E-02 (-0.3244878E-04) number of electron 183.9999993 magnetization augmentation part 6.1623205 magnetization Broyden mixing: rms(total) = 0.12572E-02 rms(broyden)= 0.12553E-02 rms(prec ) = 0.17486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7899 7.5036 3.7864 2.4207 2.4207 1.0720 1.0720 1.1697 1.1697 1.1776 1.0438 1.0438 0.5658 0.8672 0.8672 0.6680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22820.86223797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57218588 PAW double counting = 18945.90448566 -18801.47358201 entropy T*S EENTRO = 0.02625277 eigenvalues EBANDS = -2147.50854323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40803242 eV energy without entropy = -383.43428519 energy(sigma->0) = -383.41678334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2757220E-02 (-0.1670772E-04) number of electron 183.9999993 magnetization augmentation part 6.1622841 magnetization Broyden mixing: rms(total) = 0.10421E-02 rms(broyden)= 0.10417E-02 rms(prec ) = 0.12651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7996 7.7584 4.0892 2.4679 2.4679 1.0813 1.0813 1.3516 1.2369 1.2369 1.0361 1.0361 0.5658 0.6684 0.9315 0.9315 0.8525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22821.08687738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56687168 PAW double counting = 18948.03862288 -18803.60761081 entropy T*S EENTRO = 0.02622269 eigenvalues EBANDS = -2147.28142519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41078964 eV energy without entropy = -383.43701233 energy(sigma->0) = -383.41953054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8919204E-03 (-0.4294793E-05) number of electron 183.9999993 magnetization augmentation part 6.1621473 magnetization Broyden mixing: rms(total) = 0.59493E-03 rms(broyden)= 0.59452E-03 rms(prec ) = 0.77849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8193 7.9200 4.4729 2.5321 2.5321 1.6410 1.0786 1.0786 1.2588 1.2588 1.0789 1.0789 0.9996 0.9996 0.5658 0.6688 0.8820 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22821.13068972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56597831 PAW double counting = 18946.94096144 -18802.51007769 entropy T*S EENTRO = 0.02620500 eigenvalues EBANDS = -2147.23746537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41168156 eV energy without entropy = -383.43788656 energy(sigma->0) = -383.42041656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.6595416E-03 (-0.2102261E-05) number of electron 183.9999993 magnetization augmentation part 6.1621392 magnetization Broyden mixing: rms(total) = 0.34872E-03 rms(broyden)= 0.34855E-03 rms(prec ) = 0.47261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8701 8.2431 4.9659 2.6937 2.6937 2.1096 1.0762 1.0762 1.4199 1.1060 1.1060 0.5658 1.0153 1.0153 1.0721 1.0721 0.6686 0.8812 0.8812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22821.12533946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56490564 PAW double counting = 18945.88115849 -18801.45037810 entropy T*S EENTRO = 0.02619352 eigenvalues EBANDS = -2147.24228768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41234110 eV energy without entropy = -383.43853462 energy(sigma->0) = -383.42107227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.3367335E-03 (-0.1529934E-05) number of electron 183.9999993 magnetization augmentation part 6.1621529 magnetization Broyden mixing: rms(total) = 0.20718E-03 rms(broyden)= 0.20702E-03 rms(prec ) = 0.28181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8797 8.3514 5.4207 3.0399 2.4967 2.1453 1.4589 1.0774 1.0774 1.2454 1.2454 1.0653 1.0653 1.0157 1.0157 0.5658 0.6686 0.9735 0.8927 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22821.15250936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56512771 PAW double counting = 18945.27558271 -18800.84479419 entropy T*S EENTRO = 0.02617620 eigenvalues EBANDS = -2147.21566739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41267784 eV energy without entropy = -383.43885403 energy(sigma->0) = -383.42140324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1261945E-03 (-0.4265428E-06) number of electron 183.9999993 magnetization augmentation part 6.1621623 magnetization Broyden mixing: rms(total) = 0.13615E-03 rms(broyden)= 0.13604E-03 rms(prec ) = 0.18704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9324 8.5555 5.7721 3.3820 2.3862 2.3862 2.0014 1.5442 1.0770 1.0770 1.1058 1.1058 0.5658 0.6687 1.0122 1.0122 1.1316 1.0512 1.0512 0.8812 0.8812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22821.15020407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56510575 PAW double counting = 18945.36749519 -18800.93669500 entropy T*S EENTRO = 0.02616533 eigenvalues EBANDS = -2147.21807771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41280403 eV energy without entropy = -383.43896936 energy(sigma->0) = -383.42152581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.9164394E-04 (-0.3508517E-06) number of electron 183.9999993 magnetization augmentation part 6.1621583 magnetization Broyden mixing: rms(total) = 0.86941E-04 rms(broyden)= 0.86861E-04 rms(prec ) = 0.11094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9278 8.6720 6.0485 3.5928 2.3838 2.3838 2.2072 1.0778 1.0778 1.3097 1.0989 1.0989 1.1792 1.1792 1.2140 0.5658 1.0210 1.0210 0.6687 0.9314 0.8761 0.8761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22821.16000732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56533811 PAW double counting = 18945.53158916 -18801.10080072 entropy T*S EENTRO = 0.02615486 eigenvalues EBANDS = -2147.20857625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41289567 eV energy without entropy = -383.43905054 energy(sigma->0) = -383.42161396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2097166E-04 (-0.1153284E-06) number of electron 183.9999993 magnetization augmentation part 6.1621554 magnetization Broyden mixing: rms(total) = 0.65684E-04 rms(broyden)= 0.65653E-04 rms(prec ) = 0.82693E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9571 8.7501 6.4161 3.9953 2.6012 2.6012 1.7884 1.7884 1.4381 1.4381 1.0775 1.0775 1.1215 1.1215 1.0335 1.0335 0.5658 0.6687 0.9960 0.9094 0.9094 0.8628 0.8628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22821.15814738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56531132 PAW double counting = 18945.51102317 -18801.08022821 entropy T*S EENTRO = 0.02615248 eigenvalues EBANDS = -2147.21043451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41291665 eV energy without entropy = -383.43906912 energy(sigma->0) = -383.42163414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1966529E-04 (-0.9275183E-07) number of electron 183.9999993 magnetization augmentation part 6.1621554 magnetization Broyden mixing: rms(total) = 0.54563E-04 rms(broyden)= 0.54531E-04 rms(prec ) = 0.62551E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9581 8.8284 6.7052 4.3146 2.7908 2.4773 1.8874 1.8874 1.0789 1.0789 1.2702 1.2702 1.2395 1.2395 1.0859 1.0859 0.5658 1.0093 1.0093 0.6687 0.8988 0.8988 0.8529 0.8925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22821.15520655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56534927 PAW double counting = 18945.57325726 -18801.14246686 entropy T*S EENTRO = 0.02614998 eigenvalues EBANDS = -2147.21342589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41293631 eV energy without entropy = -383.43908630 energy(sigma->0) = -383.42165297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5353098E-05 (-0.3313266E-07) number of electron 183.9999993 magnetization augmentation part 6.1621554 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16477.69170088 -Hartree energ DENC = -22821.15364765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56528088 PAW double counting = 18945.56963219 -18801.13882978 entropy T*S EENTRO = 0.02614767 eigenvalues EBANDS = -2147.21493146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41294166 eV energy without entropy = -383.43908934 energy(sigma->0) = -383.42165756 -------------------------------------------------------------------------------------------------------- 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 -57.0500 2 -57.1619 3 -57.2176 4 -58.0895 5 -57.9527 6 -58.4222 7 -92.7455 8 -92.8688 9 -92.9972 10 -92.7672 11 -92.7375 12 -93.6603 13 -94.0549 14 -93.5320 15 -93.2025 16 -93.2776 17 -79.0894 18 -79.5593 19 -79.8246 20 -79.5067 21 -79.9869 22 -80.2617 23 -81.1113 24 -80.6840 25 -71.8797 26 -72.1010 27 -72.2570 28 -72.3463 29 -72.7826 30 -72.6244 31 -41.1812 32 -41.0826 33 -43.1811 34 -40.9755 35 -40.9514 36 -41.0199 37 -41.1191 38 -41.0975 39 -41.1152 40 -44.1301 41 -43.7791 42 -39.8079 43 -39.7190 44 -39.8151 45 -39.8037 46 -39.7209 47 -39.7611 48 -42.8212 49 -42.8415 50 -42.9518 51 -42.9670 52 -42.1788 53 -42.1292 54 -43.7983 55 -41.7558 56 -41.7030 57 -41.7958 58 -42.2322 59 -42.2113 60 -42.1902 61 -45.4097 62 -45.1130 63 -40.2453 64 -40.2085 65 -40.2406 66 -40.2042 67 -40.1938 68 -40.2159 69 -43.5194 70 -43.4708 71 -43.3207 72 -43.3413 E-fermi : -5.1062 XC(G=0): -1.0249 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.6381 2.00000 2 -25.0042 2.00000 3 -24.5871 2.00000 4 -24.3206 2.00000 5 -24.0920 2.00000 6 -23.8544 2.00000 7 -23.7413 2.00000 8 -23.3097 2.00000 9 -20.9580 2.00000 10 -20.7488 2.00000 11 -20.4291 2.00000 12 -20.2521 2.00000 13 -19.9750 2.00000 14 -19.4464 2.00000 15 -17.7162 2.00000 16 -17.2108 2.00000 17 -16.8271 2.00000 18 -16.7142 2.00000 19 -16.2262 2.00000 20 -15.8773 2.00000 21 -14.3717 2.00000 22 -13.9486 2.00000 23 -13.3771 2.00000 24 -13.2128 2.00000 25 -13.1417 2.00000 26 -12.7378 2.00000 27 -12.6977 2.00000 28 -12.6341 2.00000 29 -12.2051 2.00000 30 -12.0595 2.00000 31 -11.9179 2.00000 32 -11.7509 2.00000 33 -11.6825 2.00000 34 -11.4114 2.00000 35 -11.3203 2.00000 36 -11.2361 2.00000 37 -11.0758 2.00000 38 -10.6680 2.00000 39 -10.5232 2.00000 40 -10.3150 2.00000 41 -10.2968 2.00000 42 -10.1946 2.00000 43 -9.9978 2.00000 44 -9.8839 2.00000 45 -9.8131 2.00000 46 -9.6961 2.00000 47 -9.6490 2.00000 48 -9.5739 2.00000 49 -9.5343 2.00000 50 -9.4812 2.00000 51 -9.3086 2.00000 52 -9.2534 2.00000 53 -9.1134 2.00000 54 -9.0390 2.00000 55 -8.9243 2.00000 56 -8.9199 2.00000 57 -8.8775 2.00000 58 -8.8084 2.00000 59 -8.6333 2.00000 60 -8.5931 2.00000 61 -8.5141 2.00000 62 -8.4399 2.00000 63 -8.4126 2.00000 64 -8.3771 2.00000 65 -8.3526 2.00000 66 -8.1328 2.00000 67 -7.9400 2.00000 68 -7.9116 2.00000 69 -7.7454 2.00000 70 -7.6754 2.00000 71 -7.6495 2.00000 72 -7.5930 2.00000 73 -7.3984 2.00000 74 -7.3281 2.00000 75 -7.2987 2.00000 76 -7.2747 2.00000 77 -7.2030 2.00000 78 -7.0970 2.00000 79 -7.0834 2.00000 80 -6.8335 2.00000 81 -6.6462 2.00000 82 -6.5149 2.00000 83 -6.4773 2.00000 84 -6.4235 2.00000 85 -6.4026 2.00000 86 -6.2336 2.00000 87 -6.0065 2.00000 88 -5.9136 2.00000 89 -5.7359 2.00008 90 -5.6084 2.00221 91 -5.3236 2.06390 92 -5.2504 1.93382 93 -1.1504 -0.00000 94 -0.7014 -0.00000 95 -0.4605 -0.00000 96 -0.4314 -0.00000 97 -0.2887 -0.00000 98 -0.2357 -0.00000 99 -0.0832 -0.00000 100 0.0329 -0.00000 101 0.0617 -0.00000 102 0.0816 -0.00000 103 0.1360 -0.00000 104 0.2592 0.00000 105 0.3027 0.00000 106 0.3434 0.00000 107 0.3918 0.00000 108 0.4629 0.00000 109 0.5035 0.00000 110 0.5307 0.00000 111 0.5559 0.00000 112 0.6222 0.00000 113 0.6324 0.00000 114 0.6964 0.00000 115 0.7021 0.00000 116 0.7345 0.00000 117 0.7612 0.00000 118 0.8146 0.00000 119 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-0.026 -0.014 -3.088 1.336 -0.035 0.137 0.073 -0.003 0.015 0.008 0.049 -0.035 1.590 -0.005 0.000 0.139 0.004 -0.003 -0.168 0.137 -0.005 1.598 -0.013 0.004 0.130 0.003 -0.094 0.073 0.000 -0.013 1.604 -0.003 0.003 0.125 0.007 -0.003 0.139 0.004 -0.003 0.012 0.001 -0.000 -0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.014 0.008 -0.003 0.003 0.125 -0.000 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 4519.25029 5914.47714 6043.95191 1555.89011 983.12337 -2205.14954 Hartree 6274.51344 7966.71197 8579.92090 1300.16391 812.27241 -2020.69352 E(xc) -723.24863 -723.97314 -725.31386 0.74990 0.41152 -0.23211 Local -12728.38208-15858.27619-16659.64479 -2830.49991 -1767.76095 4229.40021 n-local -66.61478 -62.06736 -66.48125 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7.61527 -0.010512 0.021474 0.012983 10.48927 9.01213 9.31069 -0.023882 -0.013888 0.025929 12.04917 9.26513 8.50642 0.023064 0.010625 0.016302 14.82863 10.18456 5.85769 0.049618 -0.139307 -0.011276 13.45508 9.55464 4.95089 -0.090139 0.043294 -0.027066 13.53145 9.33208 6.70691 -0.116767 0.019962 0.072322 14.24971 12.68357 7.69048 -0.084963 -0.096057 -0.025623 14.21530 12.73567 4.60680 -0.118404 -0.089399 0.013849 7.18304 11.93605 9.55298 -0.006691 0.052521 0.037291 6.36602 11.61366 7.27484 -0.029187 0.044394 -0.041400 5.77266 7.86239 10.68679 0.010055 -0.027933 0.008332 6.91847 9.90749 11.46248 0.014730 0.007848 0.020167 7.95803 7.40369 7.82165 0.020838 -0.020934 -0.006590 5.53200 7.24533 8.13292 -0.007658 -0.011119 0.006496 7.28913 8.85320 5.53715 -0.024903 0.000220 0.022145 5.63857 9.02998 5.74538 0.032828 -0.012565 0.016859 4.43508 11.09459 10.99943 0.006813 -0.028990 -0.009191 3.61763 9.82639 10.27188 0.043067 0.006893 0.018539 19.72239 11.99270 5.52301 0.010508 0.033547 -0.009166 18.64137 12.34376 4.16348 0.061913 0.017323 -0.022521 16.15582 12.95430 5.69542 -0.094102 -0.103745 -0.003671 18.63861 9.89378 7.62415 0.022161 -0.001290 -0.016700 16.88661 9.74049 7.83781 -0.045679 -0.007009 -0.015986 17.70132 11.24630 8.30138 0.011080 0.029269 0.033312 18.84660 15.49413 7.85150 0.016799 -0.008010 0.007621 20.07473 14.20851 7.72184 0.043064 0.010098 0.064206 18.43466 13.82507 8.29244 0.012054 0.005191 -0.037714 16.50458 15.33139 5.59728 0.055936 0.054002 -0.011872 19.83677 15.81212 5.14324 0.064883 0.086582 -0.008239 15.74100 8.54497 3.30621 0.010882 0.018228 0.030345 18.04319 8.90237 2.57275 -0.005463 0.009041 0.039499 16.83081 4.87871 5.64700 -0.008865 0.021799 -0.029367 15.12743 6.65365 5.37779 0.008654 -0.009559 -0.020680 19.45885 6.63360 6.21753 -0.007561 -0.000048 -0.021380 19.29454 5.08391 4.33246 -0.020245 0.024428 -0.007192 20.81132 8.24985 4.44231 0.017210 0.016395 0.012131 20.49987 7.49497 2.97640 -0.000966 0.001584 0.018118 14.84881 5.49123 2.81223 -0.044205 0.015823 -0.035442 16.03997 4.32022 2.91749 0.018023 -0.035621 -0.024853 ----------------------------------------------------------------------------------- total drift: 0.011580 0.012984 -0.029784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4129416646 eV energy without entropy= -383.4390893362 energy(sigma->0) = -383.42165756 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.496 0.013 2.180 2 0.672 1.504 0.017 2.194 3 0.674 1.512 0.017 2.204 4 0.671 1.495 0.013 2.179 5 0.672 1.507 0.017 2.196 6 0.671 1.506 0.017 2.194 7 0.667 0.963 0.336 1.966 8 0.673 0.957 0.312 1.942 9 0.673 0.964 0.273 1.910 10 0.679 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.664 0.960 0.337 1.962 13 0.673 0.958 0.316 1.947 14 0.671 0.963 0.276 1.910 15 0.678 0.980 0.235 1.894 16 0.679 0.979 0.239 1.897 17 1.245 2.946 0.011 4.201 18 1.233 2.981 0.004 4.218 19 1.244 2.941 0.010 4.195 20 1.247 2.938 0.011 4.197 21 1.245 2.953 0.010 4.208 22 1.230 2.987 0.004 4.220 23 1.237 2.969 0.009 4.214 24 1.246 2.946 0.011 4.202 25 0.975 2.188 0.006 3.169 26 0.961 2.240 0.014 3.215 27 0.964 2.231 0.014 3.209 28 0.974 2.195 0.006 3.175 29 0.960 2.243 0.014 3.216 30 0.963 2.238 0.014 3.215 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.165 37 0.164 0.002 0.000 0.167 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.165 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.153 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.143 0.006 0.000 0.149 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 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 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 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.81 3.03 91.93 total amount of memory used by VASP MPI-rank0 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 309.762 User time (sec): 305.008 System time (sec): 4.754 Elapsed time (sec): 309.883 Maximum memory used (kb): 2885024. Average memory used (kb): N/A Minor page faults: 233218 Major page faults: 0 Voluntary context switches: 3308