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 05:15:17 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 0.222 0.526 0.338- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.274 0.395 0.289- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.144 0.454 0.239- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.644 0.642 0.475- 53 1.10 52 1.11 12 1.83 13 1.86 5 0.553 0.585 0.498- 57 1.10 55 1.11 56 1.13 12 1.84 6 0.588 0.777 0.475- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.276 0.488 0.296- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.176 0.534 0.257- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.367 0.538 0.371- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.451 0.470 0.359- 45 1.48 44 1.52 25 1.73 27 1.79 11 0.381 0.420 0.497- 47 1.50 46 1.50 26 1.72 25 1.75 12 0.605 0.579 0.434- 22 1.64 21 1.67 4 1.83 5 1.84 13 0.637 0.728 0.430- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.629 0.423 0.424- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.564 0.322 0.353- 65 1.49 66 1.50 30 1.73 28 1.75 16 0.559 0.368 0.549- 67 1.49 68 1.50 29 1.71 28 1.77 17 0.289 0.521 0.198- 33 0.98 7 1.65 18 0.315 0.510 0.367- 9 1.65 7 1.65 19 0.200 0.560 0.163- 40 0.97 8 1.68 20 0.140 0.595 0.284- 41 0.97 8 1.67 21 0.594 0.586 0.325- 54 0.98 12 1.67 22 0.621 0.501 0.451- 14 1.64 12 1.64 23 0.632 0.716 0.319- 61 0.97 13 1.68 24 0.684 0.770 0.445- 62 0.97 13 1.66 25 0.400 0.473 0.412- 10 1.73 9 1.75 11 1.75 26 0.353 0.458 0.583- 49 1.02 48 1.02 11 1.72 27 0.460 0.558 0.348- 51 1.03 50 1.09 10 1.79 28 0.583 0.371 0.442- 14 1.74 15 1.75 16 1.77 29 0.594 0.387 0.635- 70 1.02 69 1.02 16 1.71 30 0.599 0.259 0.315- 72 1.02 71 1.02 15 1.73 31 0.211 0.497 0.396- 1 1.10 32 0.230 0.576 0.362- 1 1.11 33 0.263 0.542 0.167- 17 0.98 34 0.269 0.372 0.355- 2 1.10 35 0.306 0.376 0.262- 2 1.10 36 0.247 0.378 0.244- 2 1.10 37 0.118 0.461 0.189- 3 1.10 38 0.128 0.437 0.301- 3 1.10 39 0.166 0.414 0.215- 3 1.10 40 0.181 0.583 0.119- 19 0.97 41 0.112 0.582 0.310- 20 0.97 42 0.383 0.557 0.281- 9 1.48 43 0.367 0.597 0.433- 9 1.50 44 0.480 0.428 0.420- 10 1.52 45 0.457 0.446 0.267- 10 1.48 46 0.350 0.370 0.457- 11 1.50 47 0.422 0.386 0.535- 11 1.50 48 0.321 0.475 0.571- 26 1.02 49 0.369 0.489 0.626- 26 1.02 50 0.494 0.565 0.324- 27 1.09 51 0.456 0.581 0.409- 27 1.03 52 0.635 0.642 0.547- 4 1.11 53 0.678 0.625 0.464- 4 1.10 54 0.607 0.626 0.297- 21 0.98 55 0.551 0.581 0.571- 5 1.11 56 0.542 0.536 0.469- 5 1.13 57 0.532 0.627 0.474- 5 1.10 58 0.587 0.828 0.445- 6 1.10 59 0.590 0.783 0.548- 6 1.10 60 0.556 0.753 0.460- 6 1.10 61 0.639 0.753 0.281- 23 0.97 62 0.684 0.804 0.491- 24 0.97 63 0.640 0.418 0.326- 14 1.50 64 0.668 0.403 0.479- 14 1.49 65 0.522 0.290 0.386- 15 1.49 66 0.556 0.365 0.274- 15 1.50 67 0.522 0.418 0.558- 16 1.49 68 0.541 0.298 0.560- 16 1.50 69 0.600 0.435 0.650- 29 1.02 70 0.621 0.358 0.649- 29 1.02 71 0.623 0.271 0.271- 30 1.02 72 0.608 0.222 0.356- 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) 0.222217350 0.525578070 0.337570690 0.274257080 0.395267880 0.289021280 0.144081950 0.454393040 0.238879650 0.643810720 0.642350350 0.475174470 0.552671500 0.585358120 0.497889260 0.588137470 0.777095940 0.474680060 0.275926520 0.488458470 0.295655980 0.175655480 0.534075830 0.256654770 0.366837560 0.537845190 0.371001810 0.451077770 0.469954160 0.359475400 0.381211490 0.419865000 0.497430480 0.604788170 0.578975400 0.434089320 0.636681940 0.728080410 0.429516660 0.629204010 0.423124750 0.423884920 0.563962430 0.322148570 0.353484280 0.558878320 0.368051420 0.548757180 0.288624160 0.520966600 0.197575900 0.315144140 0.509960480 0.367378630 0.200145980 0.560496460 0.162591100 0.140219090 0.594836010 0.284105950 0.593990810 0.586166260 0.325455190 0.620747290 0.501422180 0.450965170 0.631767100 0.716034580 0.319408450 0.683776130 0.770371550 0.444768560 0.399866250 0.472531550 0.411670680 0.352555820 0.458125280 0.582967240 0.459831290 0.558170460 0.348070260 0.583367340 0.371479510 0.441571890 0.594498380 0.386748140 0.634527650 0.598583660 0.259358480 0.315166160 0.210681120 0.496980630 0.396104730 0.230278200 0.576387360 0.361639730 0.263313630 0.541770710 0.167046420 0.269033080 0.372165090 0.354721240 0.305938210 0.376144700 0.262266220 0.247479480 0.378355040 0.244249830 0.117551280 0.460685560 0.188888390 0.128493590 0.436799490 0.301138010 0.166359130 0.414383400 0.215374440 0.181451140 0.583070320 0.119282290 0.111849870 0.582349150 0.309964240 0.383003000 0.557421100 0.281222480 0.366797920 0.596590270 0.433165330 0.480470700 0.427744010 0.419558100 0.456741210 0.445677450 0.267095920 0.349869840 0.369906570 0.457066780 0.421559500 0.386384180 0.535480410 0.321107440 0.475174840 0.571095070 0.368622980 0.489119230 0.626168040 0.493676170 0.564882070 0.324055960 0.456118710 0.580563900 0.409367100 0.635377310 0.641946920 0.546956230 0.678265930 0.625143410 0.464280270 0.606813120 0.625872140 0.296855000 0.551438860 0.580966530 0.571452200 0.541610550 0.535979870 0.469016960 0.531789750 0.627088610 0.473700580 0.587300060 0.827592350 0.445246850 0.590092220 0.782912870 0.547586800 0.555932150 0.753266600 0.459533510 0.639157100 0.753473860 0.280999290 0.683687920 0.804379810 0.490743650 0.640285110 0.418487600 0.326313800 0.668341430 0.402958740 0.478622210 0.522065140 0.290292920 0.386193530 0.555613620 0.365400050 0.273761590 0.522128520 0.417621820 0.557541590 0.541490690 0.298473230 0.559956610 0.600380410 0.435480190 0.650300200 0.621479710 0.357794000 0.648836570 0.623292230 0.270694970 0.271338350 0.608222600 0.221631220 0.356232560 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) 0.22221735 0.52557807 0.33757069 0.27425708 0.39526788 0.28902128 0.14408195 0.45439304 0.23887965 0.64381072 0.64235035 0.47517447 0.55267150 0.58535812 0.49788926 0.58813747 0.77709594 0.47468006 0.27592652 0.48845847 0.29565598 0.17565548 0.53407583 0.25665477 0.36683756 0.53784519 0.37100181 0.45107777 0.46995416 0.35947540 0.38121149 0.41986500 0.49743048 0.60478817 0.57897540 0.43408932 0.63668194 0.72808041 0.42951666 0.62920401 0.42312475 0.42388492 0.56396243 0.32214857 0.35348428 0.55887832 0.36805142 0.54875718 0.28862416 0.52096660 0.19757590 0.31514414 0.50996048 0.36737863 0.20014598 0.56049646 0.16259110 0.14021909 0.59483601 0.28410595 0.59399081 0.58616626 0.32545519 0.62074729 0.50142218 0.45096517 0.63176710 0.71603458 0.31940845 0.68377613 0.77037155 0.44476856 0.39986625 0.47253155 0.41167068 0.35255582 0.45812528 0.58296724 0.45983129 0.55817046 0.34807026 0.58336734 0.37147951 0.44157189 0.59449838 0.38674814 0.63452765 0.59858366 0.25935848 0.31516616 0.21068112 0.49698063 0.39610473 0.23027820 0.57638736 0.36163973 0.26331363 0.54177071 0.16704642 0.26903308 0.37216509 0.35472124 0.30593821 0.37614470 0.26226622 0.24747948 0.37835504 0.24424983 0.11755128 0.46068556 0.18888839 0.12849359 0.43679949 0.30113801 0.16635913 0.41438340 0.21537444 0.18145114 0.58307032 0.11928229 0.11184987 0.58234915 0.30996424 0.38300300 0.55742110 0.28122248 0.36679792 0.59659027 0.43316533 0.48047070 0.42774401 0.41955810 0.45674121 0.44567745 0.26709592 0.34986984 0.36990657 0.45706678 0.42155950 0.38638418 0.53548041 0.32110744 0.47517484 0.57109507 0.36862298 0.48911923 0.62616804 0.49367617 0.56488207 0.32405596 0.45611871 0.58056390 0.40936710 0.63537731 0.64194692 0.54695623 0.67826593 0.62514341 0.46428027 0.60681312 0.62587214 0.29685500 0.55143886 0.58096653 0.57145220 0.54161055 0.53597987 0.46901696 0.53178975 0.62708861 0.47370058 0.58730006 0.82759235 0.44524685 0.59009222 0.78291287 0.54758680 0.55593215 0.75326660 0.45953351 0.63915710 0.75347386 0.28099929 0.68368792 0.80437981 0.49074365 0.64028511 0.41848760 0.32631380 0.66834143 0.40295874 0.47862221 0.52206514 0.29029292 0.38619353 0.55561362 0.36540005 0.27376159 0.52212852 0.41762182 0.55754159 0.54149069 0.29847323 0.55995661 0.60038041 0.43548019 0.65030020 0.62147971 0.35779400 0.64883657 0.62329223 0.27069497 0.27133835 0.60822260 0.22163122 0.35623256 position of ions in cartesian coordinates (Angst): 6.66652050 10.51156140 5.06356035 8.22771240 7.90535760 4.33531920 4.32245850 9.08786080 3.58319475 19.31432160 12.84700700 7.12761705 16.58014500 11.70716240 7.46833890 17.64412410 15.54191880 7.12020090 8.27779560 9.76916940 4.43483970 5.26966440 10.68151660 3.84982155 11.00512680 10.75690380 5.56502715 13.53233310 9.39908320 5.39213100 11.43634470 8.39730000 7.46145720 18.14364510 11.57950800 6.51133980 19.10045820 14.56160820 6.44274990 18.87612030 8.46249500 6.35827380 16.91887290 6.44297140 5.30226420 16.76634960 7.36102840 8.23135770 8.65872480 10.41933200 2.96363850 9.45432420 10.19920960 5.51067945 6.00437940 11.20992920 2.43886650 4.20657270 11.89672020 4.26158925 17.81972430 11.72332520 4.88182785 18.62241870 10.02844360 6.76447755 18.95301300 14.32069160 4.79112675 20.51328390 15.40743100 6.67152840 11.99598750 9.45063100 6.17506020 10.57667460 9.16250560 8.74450860 13.79493870 11.16340920 5.22105390 17.50102020 7.42959020 6.62357835 17.83495140 7.73496280 9.51791475 17.95750980 5.18716960 4.72749240 6.32043360 9.93961260 5.94157095 6.90834600 11.52774720 5.42459595 7.89940890 10.83541420 2.50569630 8.07099240 7.44330180 5.32081860 9.17814630 7.52289400 3.93399330 7.42438440 7.56710080 3.66374745 3.52653840 9.21371120 2.83332585 3.85480770 8.73598980 4.51707015 4.99077390 8.28766800 3.23061660 5.44353420 11.66140640 1.78923435 3.35549610 11.64698300 4.64946360 11.49009000 11.14842200 4.21833720 11.00393760 11.93180540 6.49747995 14.41412100 8.55488020 6.29337150 13.70223630 8.91354900 4.00643880 10.49609520 7.39813140 6.85600170 12.64678500 7.72768360 8.03220615 9.63322320 9.50349680 8.56642605 11.05868940 9.78238460 9.39252060 14.81028510 11.29764140 4.86083940 13.68356130 11.61127800 6.14050650 19.06131930 12.83893840 8.20434345 20.34797790 12.50286820 6.96420405 18.20439360 12.51744280 4.45282500 16.54316580 11.61933060 8.57178300 16.24831650 10.71959740 7.03525440 15.95369250 12.54177220 7.10550870 17.61900180 16.55184700 6.67870275 17.70276660 15.65825740 8.21380200 16.67796450 15.06533200 6.89300265 19.17471300 15.06947720 4.21498935 20.51063760 16.08759620 7.36115475 19.20855330 8.36975200 4.89470700 20.05024290 8.05917480 7.17933315 15.66195420 5.80585840 5.79290295 16.66840860 7.30800100 4.10642385 15.66385560 8.35243640 8.36312385 16.24472070 5.96946460 8.39934915 18.01141230 8.70960380 9.75450300 18.64439130 7.15588000 9.73254855 18.69876690 5.41389940 4.07007525 18.24667800 4.43262440 5.34348840 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2382 Maximum index for augmentation-charges 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447125E+04 (-0.4423654E+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 = 15287.90570890 -Hartree energ DENC = -20806.93165761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21515031 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01950002 eigenvalues EBANDS = -1103.93335464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.12529917 eV energy without entropy = 1447.10579914 energy(sigma->0) = 1447.11879916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215368E+04 (-0.1140722E+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 = 15287.90570890 -Hartree energ DENC = -20806.93165761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21515031 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01739697 eigenvalues EBANDS = -2319.29911659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.75743416 eV energy without entropy = 231.74003719 energy(sigma->0) = 231.75163517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5947460E+03 (-0.5907081E+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 = 15287.90570890 -Hartree energ DENC = -20806.93165761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21515031 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01848345 eigenvalues EBANDS = -2914.04617706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.98853983 eV energy without entropy = -363.00702328 energy(sigma->0) = -362.99470098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6909212E+02 (-0.6883966E+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 = 15287.90570890 -Hartree energ DENC = -20806.93165761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21515031 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02496563 eigenvalues EBANDS = -2983.14478248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.08066307 eV energy without entropy = -432.10562869 energy(sigma->0) = -432.08898494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1572496E+01 (-0.1569414E+01) number of electron 184.0000012 magnetization augmentation part 8.2577352 magnetization Broyden mixing: rms(total) = 0.42538E+01 rms(broyden)= 0.42514E+01 rms(prec ) = 0.44133E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -20806.93165761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21515031 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02559109 eigenvalues EBANDS = -2984.71790397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.65315910 eV energy without entropy = -433.67875019 energy(sigma->0) = -433.66168947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4554298E+02 (-0.1482233E+02) number of electron 184.0000007 magnetization augmentation part 6.3562392 magnetization Broyden mixing: rms(total) = 0.20764E+01 rms(broyden)= 0.20756E+01 rms(prec ) = 0.21144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21234.07198397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.35290603 PAW double counting = 10124.56443211 -9979.04877980 entropy T*S EENTRO = 0.03970280 eigenvalues EBANDS = -2532.09387209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.11018042 eV energy without entropy = -388.14988322 energy(sigma->0) = -388.12341468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3402723E+01 (-0.1293863E+01) number of electron 184.0000006 magnetization augmentation part 6.0762191 magnetization Broyden mixing: rms(total) = 0.10374E+01 rms(broyden)= 0.10371E+01 rms(prec ) = 0.10626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21375.37908099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.38910665 PAW double counting = 15003.60595101 -14858.78781852 entropy T*S EENTRO = 0.02682584 eigenvalues EBANDS = -2394.70985585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.70745736 eV energy without entropy = -384.73428320 energy(sigma->0) = -384.71639931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1454765E+01 (-0.2108043E+00) number of electron 184.0000006 magnetization augmentation part 6.1654667 magnetization Broyden mixing: rms(total) = 0.42986E+00 rms(broyden)= 0.42980E+00 rms(prec ) = 0.44916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 2.2565 1.0688 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21450.05902261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38156627 PAW double counting = 17248.08028985 -17103.47785367 entropy T*S EENTRO = 0.03950390 eigenvalues EBANDS = -2322.36459033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25269208 eV energy without entropy = -383.29219599 energy(sigma->0) = -383.26586005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5611016E+00 (-0.8135849E-01) number of electron 184.0000006 magnetization augmentation part 6.1473813 magnetization Broyden mixing: rms(total) = 0.11428E+00 rms(broyden)= 0.11413E+00 rms(prec ) = 0.13426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 2.3133 1.0588 1.0588 0.8481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21532.71307836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40584983 PAW double counting = 18902.80568059 -18758.49131293 entropy T*S EENTRO = 0.05518312 eigenvalues EBANDS = -2242.90132725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69159050 eV energy without entropy = -382.74677362 energy(sigma->0) = -382.70998487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6538362E-01 (-0.1355523E-01) number of electron 184.0000006 magnetization augmentation part 6.1298032 magnetization Broyden mixing: rms(total) = 0.84433E-01 rms(broyden)= 0.84320E-01 rms(prec ) = 0.10277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 2.2749 1.2808 0.9944 0.9944 0.6078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21552.44768428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99509861 PAW double counting = 19007.83688873 -18863.50962729 entropy T*S EENTRO = 0.04875792 eigenvalues EBANDS = -2223.69705505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62620688 eV energy without entropy = -382.67496480 energy(sigma->0) = -382.64245952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2523227E-01 (-0.2850679E-02) number of electron 184.0000006 magnetization augmentation part 6.1293977 magnetization Broyden mixing: rms(total) = 0.61745E-01 rms(broyden)= 0.61659E-01 rms(prec ) = 0.78065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 2.2354 1.5532 1.0976 1.0976 0.8465 0.4820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21564.95340098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19696328 PAW double counting = 18999.41009506 -18855.03545217 entropy T*S EENTRO = 0.05355878 eigenvalues EBANDS = -2211.42015308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60097461 eV energy without entropy = -382.65453339 energy(sigma->0) = -382.61882754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2135288E-01 (-0.5629903E-02) number of electron 184.0000006 magnetization augmentation part 6.1288627 magnetization Broyden mixing: rms(total) = 0.55998E-01 rms(broyden)= 0.55906E-01 rms(prec ) = 0.69416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 2.1572 2.1572 1.0936 1.0936 0.6375 0.6375 0.5336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21580.52746706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45752600 PAW double counting = 18999.88279866 -18855.45978956 entropy T*S EENTRO = 0.05289708 eigenvalues EBANDS = -2196.13300136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57962173 eV energy without entropy = -382.63251881 energy(sigma->0) = -382.59725409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1355260E-01 (-0.1646739E-02) number of electron 184.0000006 magnetization augmentation part 6.1273803 magnetization Broyden mixing: rms(total) = 0.33919E-01 rms(broyden)= 0.33789E-01 rms(prec ) = 0.47038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 2.5376 2.5376 1.1022 1.1022 0.7476 0.7476 0.7283 0.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21592.33964370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63352257 PAW double counting = 18984.78613745 -18840.33166212 entropy T*S EENTRO = 0.05441962 eigenvalues EBANDS = -2184.51625745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56606913 eV energy without entropy = -382.62048875 energy(sigma->0) = -382.58420900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7296239E-02 (-0.1879912E-02) number of electron 184.0000006 magnetization augmentation part 6.1251309 magnetization Broyden mixing: rms(total) = 0.22545E-01 rms(broyden)= 0.22487E-01 rms(prec ) = 0.31683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2330 2.8291 2.5797 1.0880 1.0880 0.9331 0.7862 0.7862 0.6250 0.3817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21610.32490675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90677292 PAW double counting = 18974.71704593 -18830.22910103 entropy T*S EENTRO = 0.05165288 eigenvalues EBANDS = -2166.82765133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.55877289 eV energy without entropy = -382.61042576 energy(sigma->0) = -382.57599051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2906291E-02 (-0.9439148E-03) number of electron 184.0000006 magnetization augmentation part 6.1237527 magnetization Broyden mixing: rms(total) = 0.19209E-01 rms(broyden)= 0.19163E-01 rms(prec ) = 0.25861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 3.3085 2.5244 1.1641 1.1641 0.9999 0.9999 0.6823 0.6823 0.6703 0.3881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21619.81325983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02423068 PAW double counting = 18964.15216293 -18819.65376752 entropy T*S EENTRO = 0.05321546 eigenvalues EBANDS = -2157.47167539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56167918 eV energy without entropy = -382.61489464 energy(sigma->0) = -382.57941767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8405892E-02 (-0.4817719E-03) number of electron 184.0000006 magnetization augmentation part 6.1225408 magnetization Broyden mixing: rms(total) = 0.12260E-01 rms(broyden)= 0.12221E-01 rms(prec ) = 0.17097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 4.0718 2.4849 1.9523 1.0806 1.0806 0.9905 0.9905 0.6751 0.6751 0.6087 0.3900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21630.13326138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11160752 PAW double counting = 18939.97358563 -18795.46672756 entropy T*S EENTRO = 0.05333467 eigenvalues EBANDS = -2147.25603845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57008507 eV energy without entropy = -382.62341974 energy(sigma->0) = -382.58786329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1110056E-01 (-0.5669477E-03) number of electron 184.0000006 magnetization augmentation part 6.1216079 magnetization Broyden mixing: rms(total) = 0.12007E-01 rms(broyden)= 0.11973E-01 rms(prec ) = 0.14585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 4.7163 2.4614 2.4614 1.0961 1.0961 0.9435 0.9435 0.9412 0.6507 0.6507 0.5355 0.3916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21639.53436743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17206394 PAW double counting = 18926.30041976 -18781.79033260 entropy T*S EENTRO = 0.05211607 eigenvalues EBANDS = -2137.92849987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58118563 eV energy without entropy = -382.63330170 energy(sigma->0) = -382.59855766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8027355E-02 (-0.3197197E-03) number of electron 184.0000006 magnetization augmentation part 6.1229211 magnetization Broyden mixing: rms(total) = 0.12813E-01 rms(broyden)= 0.12767E-01 rms(prec ) = 0.14571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 5.3977 2.5160 2.5160 1.1237 1.1237 1.0419 1.0419 0.9828 0.6705 0.6705 0.6384 0.3844 0.3674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21643.56565659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18853729 PAW double counting = 18924.13005378 -18779.62024174 entropy T*S EENTRO = 0.05336597 eigenvalues EBANDS = -2133.92268619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58921299 eV energy without entropy = -382.64257896 energy(sigma->0) = -382.60700165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5872667E-02 (-0.5086211E-04) number of electron 184.0000006 magnetization augmentation part 6.1227825 magnetization Broyden mixing: rms(total) = 0.61297E-02 rms(broyden)= 0.61240E-02 rms(prec ) = 0.72278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 5.6190 2.6099 2.6099 1.3823 1.3823 1.0847 1.0091 1.0091 0.6852 0.6852 0.7142 0.7142 0.3958 0.4264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21645.47390128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18766098 PAW double counting = 18926.19527287 -18781.68348737 entropy T*S EENTRO = 0.05305593 eigenvalues EBANDS = -2132.02110128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59508566 eV energy without entropy = -382.64814158 energy(sigma->0) = -382.61277097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7482553E-02 (-0.4892160E-04) number of electron 184.0000006 magnetization augmentation part 6.1225900 magnetization Broyden mixing: rms(total) = 0.39695E-02 rms(broyden)= 0.39642E-02 rms(prec ) = 0.48027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5698 6.6756 3.2509 2.3391 2.3391 1.2071 1.2071 1.0354 1.0354 0.6859 0.6859 0.8229 0.7279 0.7279 0.4036 0.4036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21646.66210709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18229827 PAW double counting = 18935.39072757 -18790.87908939 entropy T*S EENTRO = 0.05308836 eigenvalues EBANDS = -2130.83490042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60256821 eV energy without entropy = -382.65565657 energy(sigma->0) = -382.62026433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5495098E-02 (-0.4028783E-04) number of electron 184.0000006 magnetization augmentation part 6.1221450 magnetization Broyden mixing: rms(total) = 0.32477E-02 rms(broyden)= 0.32308E-02 rms(prec ) = 0.36625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5500 6.9349 3.4203 2.3208 2.3208 1.2108 1.2108 1.0163 1.0163 0.7886 0.7886 0.6838 0.6838 0.8702 0.7295 0.4020 0.4020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21647.61300258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17310619 PAW double counting = 18939.50722277 -18794.99481508 entropy T*S EENTRO = 0.05273111 eigenvalues EBANDS = -2129.88072022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60806331 eV energy without entropy = -382.66079442 energy(sigma->0) = -382.62564034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1390387E-02 (-0.5172984E-05) number of electron 184.0000006 magnetization augmentation part 6.1221866 magnetization Broyden mixing: rms(total) = 0.15848E-02 rms(broyden)= 0.15831E-02 rms(prec ) = 0.19057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6121 7.3678 3.7305 2.2083 2.2083 1.7202 1.3757 1.1446 1.1446 0.9921 0.9921 0.6851 0.6851 0.7690 0.7890 0.7890 0.4022 0.4022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21647.81873260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17203995 PAW double counting = 18939.96262576 -18795.45047414 entropy T*S EENTRO = 0.05285221 eigenvalues EBANDS = -2129.67517938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60945369 eV energy without entropy = -382.66230590 energy(sigma->0) = -382.62707110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2195124E-02 (-0.1301794E-04) number of electron 184.0000006 magnetization augmentation part 6.1221548 magnetization Broyden mixing: rms(total) = 0.98064E-03 rms(broyden)= 0.97899E-03 rms(prec ) = 0.11901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6210 7.6376 4.0884 2.4405 2.4405 1.6268 1.4766 1.0468 1.0468 1.0140 1.0140 0.6852 0.6852 0.8782 0.7878 0.7878 0.7184 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21647.98025990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16716533 PAW double counting = 18939.09922569 -18794.58699830 entropy T*S EENTRO = 0.05275810 eigenvalues EBANDS = -2129.51095424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61164882 eV energy without entropy = -382.66440691 energy(sigma->0) = -382.62923485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6580586E-03 (-0.2092046E-05) number of electron 184.0000006 magnetization augmentation part 6.1221757 magnetization Broyden mixing: rms(total) = 0.70005E-03 rms(broyden)= 0.69904E-03 rms(prec ) = 0.82767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6490 7.8727 4.3937 2.5697 2.5697 1.7256 1.2504 1.2504 1.2630 1.0181 1.0181 1.0891 0.6857 0.6857 0.7902 0.7902 0.8301 0.7248 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21648.04476659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16612564 PAW double counting = 18939.02067867 -18794.50842898 entropy T*S EENTRO = 0.05280716 eigenvalues EBANDS = -2129.44613728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61230688 eV energy without entropy = -382.66511404 energy(sigma->0) = -382.62990926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4365642E-03 (-0.1698237E-05) number of electron 184.0000006 magnetization augmentation part 6.1221314 magnetization Broyden mixing: rms(total) = 0.39961E-03 rms(broyden)= 0.39944E-03 rms(prec ) = 0.50712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6848 8.0630 4.8886 2.5908 2.5908 1.6524 1.6524 1.2667 1.2667 1.3098 1.0923 1.0923 0.6855 0.6855 0.8702 0.8702 0.7986 0.7986 0.7169 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21648.09645631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16602917 PAW double counting = 18938.93695990 -18794.42476153 entropy T*S EENTRO = 0.05280656 eigenvalues EBANDS = -2129.39473573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61274344 eV energy without entropy = -382.66555000 energy(sigma->0) = -382.63034563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3217350E-03 (-0.9902160E-06) number of electron 184.0000006 magnetization augmentation part 6.1221192 magnetization Broyden mixing: rms(total) = 0.35913E-03 rms(broyden)= 0.35895E-03 rms(prec ) = 0.42012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7114 8.2994 5.2925 2.6739 2.6739 2.0187 2.0187 1.2009 1.2009 1.0498 1.0498 0.6854 0.6854 1.0497 1.0497 0.9471 0.9471 0.7934 0.7934 0.7061 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21648.12870860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16589038 PAW double counting = 18938.75585973 -18794.24372223 entropy T*S EENTRO = 0.05280701 eigenvalues EBANDS = -2129.36260598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61306518 eV energy without entropy = -382.66587219 energy(sigma->0) = -382.63066751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1327415E-03 (-0.4230202E-06) number of electron 184.0000006 magnetization augmentation part 6.1221448 magnetization Broyden mixing: rms(total) = 0.22024E-03 rms(broyden)= 0.21976E-03 rms(prec ) = 0.26806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7174 8.3819 5.4441 3.1562 2.5386 2.1402 1.4224 1.4224 1.3059 1.3059 1.1908 1.1908 0.9866 0.9866 0.6854 0.6854 0.9219 0.9219 0.7869 0.7869 0.7179 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21648.15180912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16584344 PAW double counting = 18938.45289677 -18793.94070378 entropy T*S EENTRO = 0.05282679 eigenvalues EBANDS = -2129.33966652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61319792 eV energy without entropy = -382.66602471 energy(sigma->0) = -382.63080685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7795102E-04 (-0.3157814E-06) number of electron 184.0000006 magnetization augmentation part 6.1221463 magnetization Broyden mixing: rms(total) = 0.18073E-03 rms(broyden)= 0.18054E-03 rms(prec ) = 0.20884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7468 8.5830 5.7783 3.2708 2.5726 2.2097 1.8030 1.8030 1.2810 1.2810 1.1492 1.0853 1.0853 1.0606 1.0606 0.6854 0.6854 0.8091 0.8091 0.8194 0.8194 0.7204 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21648.16173129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16586196 PAW double counting = 18938.17768053 -18793.66546792 entropy T*S EENTRO = 0.05282199 eigenvalues EBANDS = -2129.32985564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61327587 eV energy without entropy = -382.66609786 energy(sigma->0) = -382.63088320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4823904E-04 (-0.1494039E-06) number of electron 184.0000006 magnetization augmentation part 6.1221439 magnetization Broyden mixing: rms(total) = 0.14026E-03 rms(broyden)= 0.14020E-03 rms(prec ) = 0.15879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7228 8.6260 5.9542 3.3887 2.4124 2.4124 1.3447 1.3447 1.6133 1.5092 1.2354 1.2354 1.1186 1.0299 1.0299 0.6854 0.6854 0.9145 0.8550 0.8550 0.7874 0.7874 0.7172 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21648.17296055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16583773 PAW double counting = 18938.29751381 -18793.78535467 entropy T*S EENTRO = 0.05281873 eigenvalues EBANDS = -2129.31859367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61332411 eV energy without entropy = -382.66614284 energy(sigma->0) = -382.63093035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1433595E-04 (-0.7435632E-07) number of electron 184.0000006 magnetization augmentation part 6.1221406 magnetization Broyden mixing: rms(total) = 0.67529E-04 rms(broyden)= 0.67423E-04 rms(prec ) = 0.85276E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7710 8.6546 6.2725 3.7950 2.5884 2.5884 1.3345 1.3345 1.5746 1.5746 1.5709 1.2626 1.2626 1.1392 1.1392 0.9953 0.9953 0.6854 0.6854 0.8527 0.8527 0.7964 0.7964 0.7182 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21648.17970056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16595498 PAW double counting = 18938.37006297 -18793.85791244 entropy T*S EENTRO = 0.05282058 eigenvalues EBANDS = -2129.31197848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61333844 eV energy without entropy = -382.66615902 energy(sigma->0) = -382.63094530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2476015E-04 (-0.8124809E-07) number of electron 184.0000006 magnetization augmentation part 6.1221445 magnetization Broyden mixing: rms(total) = 0.44934E-04 rms(broyden)= 0.44916E-04 rms(prec ) = 0.54188E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8060 8.8109 6.8088 4.4378 2.7280 2.5307 1.8933 1.8933 1.3555 1.3555 1.2633 1.2633 1.1355 1.1355 1.1638 1.0091 1.0091 0.6854 0.6854 0.9455 0.8661 0.8661 0.7963 0.7963 0.7175 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21648.18503594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16589010 PAW double counting = 18938.35533961 -18793.84316502 entropy T*S EENTRO = 0.05282111 eigenvalues EBANDS = -2129.30662757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61336320 eV energy without entropy = -382.66618431 energy(sigma->0) = -382.63097024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8114062E-05 (-0.4026740E-07) number of electron 184.0000006 magnetization augmentation part 6.1221445 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15287.90570890 -Hartree energ DENC = -21648.18856961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16590046 PAW double counting = 18938.38467655 -18793.87249673 entropy T*S EENTRO = 0.05282037 eigenvalues EBANDS = -2129.30311686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61337132 eV energy without entropy = -382.66619169 energy(sigma->0) = -382.63097811 -------------------------------------------------------------------------------------------------------- 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 -57.5042 2 -57.3700 3 -57.9238 4 -57.6724 5 -57.5370 6 -58.0978 7 -92.9707 8 -93.4557 9 -92.9359 10 -92.8090 11 -92.7692 12 -93.1386 13 -93.6530 14 -93.1622 15 -92.8231 16 -92.8043 17 -79.2997 18 -79.5742 19 -80.3822 20 -80.1907 21 -79.5981 22 -79.8585 23 -80.5268 24 -80.3201 25 -71.9130 26 -72.2593 27 -72.1349 28 -71.9801 29 -72.2052 30 -72.3317 31 -41.6415 32 -41.5384 33 -43.3607 34 -41.1696 35 -41.1301 36 -41.2334 37 -41.7240 38 -41.7558 39 -41.6901 40 -44.7123 41 -44.6522 42 -39.5948 43 -39.7395 44 -39.7346 45 -39.9561 46 -39.6019 47 -39.7783 48 -42.9230 49 -42.9565 50 -42.1458 51 -42.7239 52 -41.8771 53 -41.7608 54 -43.6232 55 -41.4086 56 -41.3045 57 -41.4049 58 -41.8650 59 -41.8861 60 -41.8164 61 -44.8468 62 -44.7702 63 -39.8686 64 -39.8484 65 -39.8378 66 -39.7714 67 -39.7594 68 -39.7975 69 -42.9470 70 -42.9474 71 -43.0488 72 -43.0703 E-fermi : -5.2173 XC(G=0): -1.0213 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0973 2.00000 2 -24.9600 2.00000 3 -24.5614 2.00000 4 -24.4049 2.00000 5 -24.2244 2.00000 6 -23.9783 2.00000 7 -23.6922 2.00000 8 -23.4456 2.00000 9 -20.5407 2.00000 10 -20.5041 2.00000 11 -20.3646 2.00000 12 -20.2241 2.00000 13 -19.5712 2.00000 14 -19.3610 2.00000 15 -17.4008 2.00000 16 -17.1785 2.00000 17 -16.9193 2.00000 18 -16.6476 2.00000 19 -16.4057 2.00000 20 -16.2242 2.00000 21 -13.7524 2.00000 22 -13.5336 2.00000 23 -13.4328 2.00000 24 -13.1441 2.00000 25 -12.7792 2.00000 26 -12.7558 2.00000 27 -12.5733 2.00000 28 -12.4597 2.00000 29 -12.2984 2.00000 30 -12.0381 2.00000 31 -11.7557 2.00000 32 -11.4961 2.00000 33 -11.4523 2.00000 34 -11.3706 2.00000 35 -11.3324 2.00000 36 -10.9745 2.00000 37 -10.5700 2.00000 38 -10.4380 2.00000 39 -10.3873 2.00000 40 -10.1273 2.00000 41 -10.0825 2.00000 42 -9.9160 2.00000 43 -9.8785 2.00000 44 -9.7916 2.00000 45 -9.7361 2.00000 46 -9.6495 2.00000 47 -9.5741 2.00000 48 -9.5532 2.00000 49 -9.4981 2.00000 50 -9.3547 2.00000 51 -9.2571 2.00000 52 -9.1557 2.00000 53 -9.0678 2.00000 54 -9.0518 2.00000 55 -8.9805 2.00000 56 -8.8672 2.00000 57 -8.8624 2.00000 58 -8.6684 2.00000 59 -8.6062 2.00000 60 -8.5474 2.00000 61 -8.4958 2.00000 62 -8.2800 2.00000 63 -8.2116 2.00000 64 -8.1654 2.00000 65 -8.0730 2.00000 66 -8.0055 2.00000 67 -7.9364 2.00000 68 -7.8551 2.00000 69 -7.7805 2.00000 70 -7.7337 2.00000 71 -7.5262 2.00000 72 -7.4735 2.00000 73 -7.4053 2.00000 74 -7.3141 2.00000 75 -7.1970 2.00000 76 -7.1300 2.00000 77 -7.0773 2.00000 78 -6.9652 2.00000 79 -6.9046 2.00000 80 -6.8320 2.00000 81 -6.8099 2.00000 82 -6.6508 2.00000 83 -6.5967 2.00000 84 -6.4611 2.00000 85 -6.1138 2.00000 86 -6.0013 2.00000 87 -5.8635 2.00005 88 -5.7047 2.00305 89 -5.4500 2.06966 90 -5.4260 2.05817 91 -5.3830 1.99403 92 -5.3455 1.87503 93 -0.8493 -0.00000 94 -0.7270 -0.00000 95 -0.4336 -0.00000 96 -0.2915 -0.00000 97 -0.2142 -0.00000 98 -0.1198 -0.00000 99 -0.0631 -0.00000 100 -0.0065 -0.00000 101 0.1521 0.00000 102 0.1877 0.00000 103 0.2429 0.00000 104 0.3349 0.00000 105 0.3833 0.00000 106 0.4126 0.00000 107 0.5076 0.00000 108 0.5285 0.00000 109 0.5470 0.00000 110 0.6043 0.00000 111 0.6355 0.00000 112 0.6772 0.00000 113 0.6983 0.00000 114 0.7160 0.00000 115 0.7732 0.00000 116 0.7962 0.00000 117 0.8074 0.00000 118 0.8305 0.00000 119 0.8476 0.00000 120 0.8918 0.00000 121 0.9053 0.00000 122 0.9263 0.00000 123 0.9815 0.00000 124 1.0276 0.00000 125 1.0674 0.00000 126 1.0871 0.00000 127 1.1106 0.00000 128 1.1226 0.00000 129 1.1501 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 10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.530 17.991 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005 0.003 0.004 0.001 -4.309 0.001 -0.003 8.433 -0.002 -0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.426 -0.004 -0.005 8.438 -0.003 0.005 -18.645 0.005 -0.010 -0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.637 0.003 0.004 0.005 0.005 -0.002 8.426 -0.010 0.003 -18.623 total augmentation occupancy for first ion, spin component: 1 7.263 -3.079 0.097 0.197 -0.036 0.015 0.031 -0.006 -3.079 1.333 -0.074 -0.156 0.037 -0.008 -0.017 0.004 0.097 -0.074 1.590 -0.001 -0.006 0.137 -0.003 0.005 0.197 -0.156 -0.001 1.587 0.002 -0.003 0.131 -0.002 -0.036 0.037 -0.006 0.002 1.607 0.005 -0.002 0.125 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 -0.006 0.004 0.005 -0.002 0.125 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 4682.28568 4684.33824 5921.26913 651.73790 -499.00392 1155.68215 Hartree 6653.03907 6805.73122 8189.41986 593.22120 -431.99314 1138.08388 E(xc) -723.53958 -723.99639 -723.89303 0.10754 -0.34475 -0.16119 Local -13321.75333-13480.88388-16083.82019 -1245.81984 911.18696 -2299.23776 n-local -64.46632 -60.89790 -61.60584 -1.62871 1.33208 -2.27119 augment 10.73273 10.15129 9.85178 -0.17541 1.32151 0.02921 Kinetic 2745.18251 2740.34243 2722.80964 5.06748 17.64033 10.16599 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.7564904 -12.4522394 -13.2059095 2.5101524 0.1390691 2.2911018 in kB -1.0247687 -2.2167440 -2.3509121 0.4468566 0.0247570 0.4078613 external PRESSURE = -1.8641416 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 ----------------------------------------------------------------------------------------------- 0.107E+03 -.311E+02 -.107E+03 -.105E+03 0.298E+02 0.104E+03 -.122E+01 0.134E+01 0.323E+01 0.213E-04 -.225E-04 0.304E-04 0.646E+02 0.185E+03 0.279E+02 -.643E+02 -.182E+03 -.276E+02 -.354E+00 -.305E+01 -.317E+00 0.534E-04 -.111E-04 -.529E-05 0.160E+03 0.112E+03 0.255E+02 -.158E+03 -.110E+03 -.252E+02 -.171E+01 -.262E+01 -.250E+00 0.340E-04 0.148E-04 0.129E-04 -.158E+03 -.336E+02 -.977E+02 0.157E+03 0.343E+02 0.951E+02 0.172E+01 -.628E+00 0.269E+01 -.545E-04 -.209E-04 -.297E-04 0.635E+02 -.747E+02 -.127E+03 -.607E+02 0.758E+02 0.127E+03 -.342E+01 -.196E+01 -.351E+00 -.135E-04 0.347E-05 -.499E-04 0.511E+02 -.152E+03 -.610E+02 -.491E+02 0.151E+03 0.598E+02 -.196E+01 0.168E+01 0.116E+01 -.413E-05 -.123E-03 0.579E-04 0.925E+02 0.574E+02 0.106E+01 -.946E+02 -.590E+02 -.231E+01 0.211E+01 0.161E+01 0.130E+01 -.123E-04 -.443E-04 -.337E-04 0.123E+03 0.233E+02 -.199E+02 -.123E+03 -.261E+02 0.218E+02 0.740E-01 0.283E+01 -.185E+01 -.162E-04 0.873E-05 0.623E-04 -.391E+01 -.160E+03 0.186E+02 0.499E+01 0.161E+03 -.208E+02 -.136E+01 -.182E+01 0.212E+01 0.184E-03 0.651E-04 -.229E-04 -.547E+02 0.105E+03 0.822E+02 0.553E+02 -.105E+03 -.818E+02 -.228E+00 0.505E+00 0.233E+00 0.413E-04 0.198E-03 -.402E-04 0.237E+02 0.164E+03 -.869E+02 -.239E+02 -.167E+03 0.877E+02 0.222E+00 0.188E+01 -.107E+01 0.181E-04 -.995E-05 -.500E-04 -.729E+02 -.541E+02 -.429E+02 0.712E+02 0.580E+02 0.454E+02 0.150E+01 -.406E+01 -.280E+01 -.414E-04 0.561E-04 -.489E-04 -.423E+02 -.953E+02 -.519E+02 0.413E+02 0.948E+02 0.545E+02 0.110E+01 0.363E+00 -.252E+01 -.741E-05 -.892E-04 0.196E-04 -.214E+03 0.108E+03 0.535E+02 0.217E+03 -.110E+03 -.550E+02 -.236E+01 0.187E+01 0.128E+01 0.481E-04 -.815E-04 -.106E-03 0.440E+02 0.108E+03 0.926E+02 -.459E+02 -.108E+03 -.942E+02 0.173E+01 0.370E+00 0.141E+01 0.505E-04 -.378E-04 -.212E-04 0.619E+02 0.119E+03 -.103E+03 -.634E+02 -.119E+03 0.105E+03 0.149E+01 -.189E+00 -.252E+01 -.530E-04 -.702E-05 -.169E-03 -.728E+02 -.613E+02 0.266E+03 0.109E+03 0.579E+02 -.277E+03 -.359E+02 0.340E+01 0.106E+02 0.589E-04 -.465E-04 0.423E-04 0.962E+02 -.607E+02 -.112E+03 -.103E+03 0.586E+02 0.130E+03 0.699E+01 0.216E+01 -.181E+02 0.597E-04 0.503E-05 -.613E-04 0.736E+02 -.114E+03 0.243E+03 -.395E+02 0.106E+03 -.241E+03 -.341E+02 0.808E+01 -.189E+01 0.318E-04 -.750E-04 0.995E-06 0.243E+03 -.228E+03 -.528E+02 -.227E+03 0.261E+03 0.445E+02 -.159E+02 -.332E+02 0.828E+01 0.574E-04 -.351E-05 0.902E-04 -.189E+02 0.777E+01 0.287E+03 -.100E+01 -.354E+02 -.301E+03 0.200E+02 0.277E+02 0.139E+02 0.402E-04 0.128E-04 -.291E-04 -.232E+03 0.536E+02 -.675E+02 0.236E+03 -.529E+02 0.800E+02 -.398E+01 -.623E+00 -.124E+02 -.253E-04 -.134E-04 -.143E-03 -.891E+02 -.119E+03 0.257E+03 0.789E+02 0.855E+02 -.262E+03 0.103E+02 0.335E+02 0.543E+01 -.102E-04 -.161E-03 -.629E-04 -.314E+03 -.182E+03 -.217E+02 0.341E+03 0.170E+03 -.219E+01 -.269E+02 0.131E+02 0.239E+02 -.579E-04 -.207E-03 -.454E-05 0.103E+02 0.677E+02 -.241E+02 -.109E+02 -.689E+02 0.262E+02 0.278E+00 0.108E+01 -.216E+01 0.868E-04 0.992E-04 -.124E-03 0.103E+03 0.422E+02 -.210E+03 -.102E+03 -.578E+02 0.214E+03 -.882E+00 0.156E+02 -.387E+01 -.610E-05 0.518E-04 -.143E-04 0.848E+01 -.147E+03 0.113E+03 -.236E+02 0.150E+03 -.129E+03 0.175E+02 -.385E+01 0.161E+02 -.820E-04 0.111E-03 -.158E-03 -.534E+02 0.134E+03 0.270E+01 0.521E+02 -.134E+03 -.214E+01 0.132E+01 0.656E+00 -.316E+00 0.414E-04 -.595E-04 -.182E-03 -.815E+02 0.847E+02 -.215E+03 0.689E+02 -.900E+02 0.220E+03 0.127E+02 0.528E+01 -.504E+01 0.573E-04 0.279E-04 -.211E-03 -.776E+02 0.187E+03 0.104E+03 0.634E+02 -.189E+03 -.110E+03 0.142E+02 0.139E+01 0.628E+01 -.407E-04 0.126E-03 0.431E-04 0.458E+02 0.278E+02 -.721E+02 -.474E+02 -.305E+02 0.763E+02 0.161E+01 0.269E+01 -.422E+01 -.423E-05 -.178E-05 0.199E-04 0.109E+02 -.741E+02 -.427E+02 -.978E+01 0.789E+02 0.445E+02 -.116E+01 -.484E+01 -.177E+01 0.251E-05 0.305E-07 0.147E-04 0.469E+02 -.474E+02 0.779E+02 -.530E+02 0.509E+02 -.818E+02 0.611E+01 -.347E+01 0.393E+01 0.624E-05 -.567E-05 -.433E-05 0.284E+02 0.638E+02 -.495E+02 -.292E+02 -.661E+02 0.544E+02 0.728E+00 0.231E+01 -.482E+01 0.143E-04 -.583E-05 -.295E-05 -.341E+02 0.607E+02 0.341E+02 0.388E+02 -.626E+02 -.361E+02 -.466E+01 0.191E+01 0.197E+01 0.853E-05 -.816E-05 0.491E-05 0.511E+02 0.586E+02 0.414E+02 -.550E+02 -.603E+02 -.447E+02 0.386E+01 0.170E+01 0.328E+01 0.147E-04 -.509E-05 -.604E-06 0.732E+02 0.143E+02 0.469E+02 -.771E+02 -.137E+02 -.506E+02 0.389E+01 -.562E+00 0.367E+01 -.698E-05 0.260E-05 -.139E-04 0.581E+02 0.405E+02 -.475E+02 -.604E+02 -.423E+02 0.520E+02 0.227E+01 0.177E+01 -.450E+01 -.467E-05 0.137E-05 0.264E-04 0.455E+01 0.679E+02 0.277E+02 -.131E+01 -.718E+02 -.295E+02 -.324E+01 0.395E+01 0.174E+01 0.167E-04 -.795E-05 -.730E-05 0.663E+02 -.595E+02 0.936E+02 -.710E+02 0.634E+02 -.993E+02 0.464E+01 -.393E+01 0.568E+01 -.128E-04 0.313E-05 -.278E-04 0.115E+03 0.600E+00 -.449E+02 -.122E+03 -.252E+01 0.483E+02 0.739E+01 0.190E+01 -.336E+01 0.248E-04 0.382E-05 0.120E-04 -.492E+01 -.348E+02 0.513E+02 0.579E+01 0.356E+02 -.542E+02 -.114E+01 -.898E+00 0.290E+01 0.423E-04 0.858E-05 0.116E-04 0.116E+02 -.632E+02 -.298E+02 -.116E+02 0.655E+02 0.316E+02 0.279E-01 -.239E+01 -.187E+01 0.227E-04 0.285E-05 -.556E-05 -.941E+01 0.335E+02 -.107E+02 0.110E+02 -.349E+02 0.122E+02 -.167E+01 0.163E+01 -.177E+01 0.473E-05 0.739E-05 -.105E-04 -.519E+01 0.279E+02 0.567E+02 0.539E+01 -.291E+02 -.599E+02 -.410E+00 0.997E+00 0.298E+01 0.526E-05 0.229E-04 0.699E-05 0.284E+02 0.608E+02 -.305E+01 -.302E+02 -.628E+02 0.197E+01 0.189E+01 0.202E+01 0.125E+01 0.471E-05 -.149E-04 -.148E-04 -.144E+02 0.435E+02 -.337E+02 0.168E+02 -.449E+02 0.348E+02 -.248E+01 0.140E+01 -.118E+01 0.490E-05 -.247E-05 -.229E-04 0.872E+02 -.199E+02 -.265E+02 -.938E+02 0.221E+02 0.253E+02 0.668E+01 -.231E+01 0.121E+01 -.120E-04 0.120E-04 0.921E-06 -.178E+02 -.440E+02 -.792E+02 0.212E+02 0.483E+02 0.838E+02 -.338E+01 -.429E+01 -.465E+01 0.161E-05 0.206E-04 0.873E-06 -.480E+02 -.266E+02 0.476E+02 0.515E+02 0.276E+02 -.490E+02 -.538E+01 -.719E+00 0.206E+01 -.121E-03 -.504E-05 0.248E-04 0.125E+02 -.622E+02 -.586E+02 -.130E+02 0.654E+02 0.645E+02 0.909E+00 -.309E+01 -.613E+01 0.966E-05 -.452E-04 -.128E-03 -.201E+02 -.116E+02 -.856E+02 0.194E+02 0.117E+02 0.907E+02 0.122E+01 0.652E-01 -.510E+01 -.113E-04 0.357E-05 -.970E-06 -.973E+02 0.149E+02 -.730E+01 0.102E+03 -.164E+02 0.667E+01 -.500E+01 0.172E+01 0.787E+00 -.140E-04 -.486E-05 -.114E-04 -.369E+02 -.600E+02 0.832E+02 0.399E+02 0.664E+02 -.867E+02 -.307E+01 -.644E+01 0.369E+01 -.158E-05 -.120E-04 -.107E-04 0.102E+02 -.116E+02 -.853E+02 -.102E+02 0.112E+02 0.902E+02 0.265E+00 0.447E+00 -.526E+01 -.595E-05 0.130E-04 -.140E-04 0.298E+02 0.317E+02 -.383E+01 -.321E+02 -.355E+02 0.252E+01 0.144E+01 0.442E+01 0.184E+01 -.328E-05 0.151E-04 -.121E-04 0.453E+02 -.609E+02 -.539E+01 -.484E+02 0.646E+02 0.380E+01 0.299E+01 -.402E+01 0.175E+01 0.556E-06 -.149E-04 -.307E-05 0.108E+02 -.826E+02 0.142E+02 -.110E+02 0.874E+02 -.164E+02 0.189E+00 -.491E+01 0.212E+01 -.384E-05 -.269E-04 0.954E-05 0.365E+01 -.369E+02 -.733E+02 -.342E+01 0.374E+02 0.786E+02 -.210E+00 -.586E+00 -.533E+01 -.231E-05 -.216E-04 0.351E-04 0.616E+02 -.164E+02 0.402E+00 -.663E+02 0.140E+02 -.152E+01 0.477E+01 0.229E+01 0.110E+01 -.908E-05 -.303E-04 0.598E-05 -.345E+02 -.891E+02 0.881E+02 0.363E+02 0.954E+02 -.932E+02 -.189E+01 -.627E+01 0.510E+01 0.275E-05 -.129E-04 -.333E-04 -.371E+02 -.897E+02 -.729E+02 0.373E+02 0.956E+02 0.788E+02 -.223E+00 -.589E+01 -.587E+01 -.941E-05 -.330E-04 0.129E-04 -.481E+02 0.152E+02 0.525E+02 0.487E+02 -.154E+02 -.554E+02 -.679E+00 0.125E+00 0.294E+01 0.289E-05 -.633E-05 0.214E-05 -.736E+02 0.268E+02 -.190E+02 0.761E+02 -.277E+02 0.207E+02 -.245E+01 0.812E+00 -.172E+01 0.272E-05 -.930E-05 -.286E-04 0.352E+02 0.471E+02 0.129E+01 -.378E+02 -.484E+02 -.318E+00 0.263E+01 0.133E+01 -.973E+00 0.127E-04 0.248E-05 -.962E-05 0.447E+01 0.272E+01 0.545E+02 -.499E+01 -.102E+01 -.568E+02 0.541E+00 -.177E+01 0.245E+01 0.129E-04 -.923E-05 0.202E-04 0.311E+02 -.128E+01 -.317E+02 -.334E+02 0.335E+01 0.320E+02 0.233E+01 -.204E+01 -.288E+00 -.612E-05 0.638E-05 -.353E-04 0.159E+02 0.596E+02 -.257E+02 -.169E+02 -.624E+02 0.260E+02 0.111E+01 0.284E+01 -.371E+00 -.131E-05 -.671E-05 -.431E-04 -.295E+02 -.569E+02 -.572E+02 0.307E+02 0.636E+02 0.589E+02 -.117E+01 -.684E+01 -.174E+01 0.104E-04 0.518E-04 -.116E-04 -.777E+02 0.579E+02 -.465E+02 0.833E+02 -.619E+02 0.480E+02 -.564E+01 0.411E+01 -.159E+01 0.468E-04 -.259E-04 -.229E-04 -.719E+02 0.120E+02 0.651E+02 0.771E+02 -.104E+02 -.699E+02 -.519E+01 -.158E+01 0.475E+01 -.239E-04 0.206E-04 0.401E-04 -.365E+02 0.842E+02 -.325E+02 0.385E+02 -.897E+02 0.368E+02 -.198E+01 0.541E+01 -.432E+01 -.144E-04 0.565E-04 -.106E-04 ----------------------------------------------------------------------------------------------- 0.305E+02 -.513E+02 -.327E+02 0.711E-14 -.227E-12 -.384E-12 -.305E+02 0.513E+02 0.327E+02 0.467E-03 -.295E-03 -.144E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.66652 10.51156 5.06356 -0.062161 0.004294 -0.022067 8.22771 7.90536 4.33532 -0.011501 -0.003692 -0.005720 4.32246 9.08786 3.58319 -0.004815 -0.015073 -0.005624 19.31432 12.84701 7.12762 0.211144 0.039425 0.103489 16.58015 11.70716 7.46834 -0.590661 -0.794960 -0.434027 17.64412 15.54192 7.12020 0.072814 -0.048636 -0.025421 8.27780 9.76917 4.43484 0.024340 0.032536 0.049778 5.26966 10.68152 3.84982 -0.015715 -0.000989 0.005668 11.00513 10.75690 5.56503 -0.273281 -0.053487 -0.078951 13.53233 9.39908 5.39213 0.375015 0.992461 0.585947 11.43634 8.39730 7.46146 -0.045234 -0.229594 -0.228896 18.14365 11.57951 6.51134 -0.192349 -0.126796 -0.383841 19.10046 14.56161 6.44275 0.071567 -0.071668 0.014413 18.87612 8.46249 6.35827 0.098088 -0.097773 -0.211862 16.91887 6.44297 5.30226 -0.148246 0.065989 -0.205797 16.76635 7.36103 8.23136 0.014266 -0.140251 -0.125354 8.65872 10.41933 2.96364 0.009512 -0.021121 -0.013865 9.45432 10.19921 5.51068 -0.150228 0.036944 0.041639 6.00438 11.20993 2.43887 -0.009772 -0.015902 0.028347 4.20657 11.89672 4.26159 -0.007442 0.052518 -0.010678 17.81972 11.72333 4.88183 0.034187 0.003815 0.212131 18.62242 10.02844 6.76448 0.221010 0.104183 0.123507 18.95301 14.32069 4.79113 0.061202 0.075325 0.014397 20.51328 15.40743 6.67153 0.018590 0.217692 -0.032155 11.99599 9.45063 6.17506 -0.307690 -0.127264 -0.087391 10.57667 9.16251 8.74451 -0.030366 0.065412 -0.037491 13.79494 11.16341 5.22105 2.445849 -1.025420 -0.345918 17.50102 7.42959 6.62358 0.085652 0.186772 0.241166 17.83495 7.73496 9.51791 0.157617 0.047075 0.132809 17.95751 5.18717 4.72749 -0.012359 0.031689 0.018800 6.32043 9.93961 5.94157 -0.007488 0.004408 -0.000908 6.90835 11.52775 5.42460 -0.001544 -0.023814 -0.011961 7.89941 10.83541 2.50570 -0.021143 0.008386 -0.018866 8.07099 7.44330 5.32082 -0.005756 -0.000532 0.020827 9.17815 7.52289 3.93399 0.009661 0.004901 -0.006962 7.42438 7.56710 3.66375 -0.010012 -0.020436 -0.012878 3.52654 9.21371 2.83333 -0.004492 -0.003426 -0.007774 3.85481 8.73599 4.51707 0.007986 0.012535 -0.012786 4.99077 8.28767 3.23062 -0.003573 0.002350 -0.003510 5.44353 11.66141 1.78923 -0.014508 0.017333 -0.021454 3.35550 11.64698 4.64946 -0.038151 -0.019898 0.017949 11.49009 11.14842 4.21834 -0.260679 -0.026266 -0.047012 11.00394 11.93181 6.49748 0.039569 -0.088971 -0.049139 14.41412 8.55488 6.29337 -0.037522 0.240581 -0.266877 13.70224 8.91355 4.00644 -0.211456 -0.260413 -0.245862 10.49610 7.39813 6.85600 0.050644 0.037757 0.172822 12.64679 7.72768 8.03221 -0.087861 0.059512 -0.031352 9.63322 9.50350 8.56643 0.019308 -0.020795 0.013968 11.05869 9.78238 9.39252 0.013168 -0.024732 -0.005379 14.81029 11.29764 4.86084 -1.876152 0.310210 0.670494 13.68356 11.61128 6.14051 0.431177 0.088558 -0.187929 19.06132 12.83894 8.20434 0.425898 0.130782 0.002179 20.34798 12.50287 6.96420 0.098426 0.232601 0.153253 18.20439 12.51744 4.45283 -0.086367 -0.022140 0.154844 16.54317 11.61933 8.57178 0.250752 0.089465 -0.403328 16.24832 10.71960 7.03525 -0.839597 0.671576 0.528565 15.95369 12.54177 7.10551 -0.083051 -0.323505 0.158333 17.61900 16.55185 6.67870 0.024935 -0.035191 0.000685 17.70277 15.65826 8.21380 0.018107 -0.008999 0.001740 16.67796 15.06533 6.89300 0.061737 -0.041253 -0.015075 19.17471 15.06948 4.21499 -0.011465 0.004171 -0.022854 20.51064 16.08760 7.36115 0.043482 0.067561 0.002989 19.20855 8.36975 4.89471 -0.013798 -0.046475 0.130143 20.05024 8.05917 7.17933 0.027471 -0.119218 0.000061 15.66195 5.80586 5.79290 0.028703 -0.000394 0.001316 16.66841 7.30800 4.10642 0.018140 -0.068815 0.083164 15.66386 8.35244 8.36312 -0.027320 0.025057 -0.034634 16.24472 5.96946 8.39935 0.032189 0.056335 -0.006841 18.01141 8.70960 9.75450 0.002888 -0.090919 0.005285 18.64439 7.15588 9.73255 -0.042300 0.053830 -0.020176 18.69877 5.41390 4.07008 0.029016 0.015798 -0.042566 18.24668 4.43262 5.34349 0.011946 -0.071020 0.040473 ----------------------------------------------------------------------------------- total drift: 0.019991 -0.016322 0.018888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.6133713177 eV energy without entropy= -382.6661916864 energy(sigma->0) = -382.63097811 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.674 1.508 0.013 2.196 5 0.670 1.502 0.017 2.189 6 0.671 1.500 0.017 2.188 7 0.668 0.963 0.335 1.966 8 0.673 0.960 0.318 1.951 9 0.680 0.962 0.269 1.910 10 0.684 0.975 0.225 1.884 11 0.678 0.978 0.234 1.891 12 0.669 0.980 0.351 2.000 13 0.672 0.958 0.318 1.949 14 0.673 0.964 0.276 1.913 15 0.679 0.981 0.237 1.897 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.237 2.972 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.946 0.010 4.201 21 1.243 2.944 0.010 4.197 22 1.233 2.986 0.004 4.223 23 1.242 2.951 0.010 4.204 24 1.246 2.945 0.011 4.202 25 0.974 2.204 0.006 3.184 26 0.964 2.232 0.014 3.211 27 0.985 2.148 0.015 3.148 28 0.975 2.192 0.006 3.173 29 0.961 2.243 0.014 3.217 30 0.965 2.233 0.014 3.212 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 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.151 0.001 0.000 0.152 44 0.149 0.001 0.000 0.149 45 0.153 0.001 0.000 0.153 46 0.151 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.146 0.003 0.000 0.149 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.159 0.002 0.000 0.161 56 0.156 0.002 0.000 0.159 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.160 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 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.72 3.04 91.87 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 710.163 User time (sec): 630.960 System time (sec): 79.203 Elapsed time (sec): 710.452 Maximum memory used (kb): 1302684. Average memory used (kb): N/A Minor page faults: 388099 Major page faults: 0 Voluntary context switches: 12602