vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:59:24 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.354 0.435 0.559- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.600 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.420 0.557 0.410- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.50 18 1.64 25 1.75 10 0.187 0.437 0.701- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.589 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.348 0.577 0.601- 33 0.98 7 1.66 18 0.280 0.519 0.517- 9 1.64 7 1.65 19 0.433 0.592 0.509- 40 0.97 8 1.69 20 0.433 0.609 0.327- 41 0.98 8 1.66 21 0.539 0.619 0.380- 54 0.99 12 1.67 22 0.590 0.519 0.319- 12 1.64 14 1.64 23 0.572 0.749 0.374- 61 0.97 13 1.68 24 0.655 0.784 0.316- 62 0.97 13 1.66 25 0.210 0.445 0.593- 9 1.75 10 1.76 11 1.76 26 0.204 0.398 0.408- 49 1.02 48 1.02 11 1.72 27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73 28 0.596 0.381 0.289- 14 1.73 15 1.76 16 1.76 29 0.692 0.401 0.263- 69 1.01 70 1.02 16 1.72 30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72 31 0.348 0.511 0.362- 1 1.10 32 0.343 0.595 0.397- 1 1.10 33 0.378 0.595 0.591- 17 0.98 34 0.345 0.396 0.510- 2 1.10 35 0.338 0.421 0.623- 2 1.10 36 0.390 0.434 0.569- 2 1.10 37 0.487 0.486 0.392- 3 1.10 38 0.442 0.453 0.332- 3 1.10 39 0.445 0.442 0.450- 3 1.10 40 0.463 0.607 0.515- 19 0.97 41 0.465 0.612 0.316- 20 0.98 42 0.228 0.567 0.639- 9 1.50 43 0.200 0.551 0.487- 9 1.49 44 0.181 0.363 0.715- 10 1.49 45 0.219 0.466 0.767- 10 1.49 46 0.254 0.340 0.524- 11 1.49 47 0.173 0.332 0.545- 11 1.49 48 0.231 0.413 0.372- 26 1.02 49 0.176 0.422 0.385- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.11 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.574 0.516 0.522- 5 1.10 57 0.601 0.592 0.551- 5 1.10 58 0.640 0.804 0.521- 6 1.10 59 0.681 0.740 0.512- 6 1.10 60 0.626 0.721 0.550- 6 1.10 61 0.562 0.795 0.371- 23 0.97 62 0.673 0.819 0.341- 24 0.97 63 0.536 0.457 0.218- 14 1.49 64 0.613 0.475 0.169- 14 1.49 65 0.573 0.273 0.374- 15 1.49 66 0.516 0.362 0.356- 15 1.49 67 0.660 0.361 0.412- 16 1.49 68 0.655 0.284 0.286- 16 1.49 69 0.705 0.442 0.294- 29 1.01 70 0.695 0.404 0.196- 29 1.02 71 0.507 0.304 0.185- 30 1.02 72 0.546 0.246 0.192- 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) 0.358233360 0.546547590 0.413984550 0.353565170 0.434853410 0.559427120 0.451066970 0.477056440 0.395183970 0.632598870 0.645992300 0.348979460 0.600498310 0.551707950 0.501328830 0.645211600 0.751506390 0.502655250 0.334788490 0.520110240 0.524690970 0.419883460 0.557340990 0.409771780 0.229435500 0.522905110 0.558770410 0.187395690 0.436514160 0.700502520 0.210286100 0.377043700 0.517983150 0.589487780 0.583479350 0.386317490 0.626972420 0.734481840 0.385536420 0.584029740 0.458672380 0.246226090 0.553016070 0.324251090 0.312779970 0.651187560 0.355352890 0.314578270 0.347952910 0.576870480 0.600575190 0.279784040 0.518743980 0.517393270 0.432848130 0.591916000 0.508882630 0.433188230 0.608938230 0.327080270 0.539124080 0.618747840 0.380409940 0.590410750 0.518905670 0.319304140 0.572134370 0.749302740 0.374137440 0.654681510 0.783886190 0.315598910 0.209808860 0.444819170 0.592967400 0.204230580 0.398103290 0.407504920 0.136969170 0.475561630 0.720719280 0.596451510 0.380521210 0.289263050 0.692161140 0.401486560 0.263455830 0.528989360 0.281063580 0.225665740 0.348213890 0.510772400 0.361744920 0.342615430 0.594859010 0.396862800 0.377886100 0.595037250 0.591244120 0.344922290 0.396263890 0.510082080 0.337872090 0.420900090 0.623074330 0.389889710 0.433563540 0.569469100 0.487193710 0.486418160 0.392254870 0.441534100 0.452666390 0.332227580 0.444805570 0.441571750 0.449754010 0.463449210 0.607123960 0.515109380 0.465141020 0.612190490 0.315861590 0.227694690 0.567102500 0.639147810 0.200418920 0.550975040 0.487179560 0.180676080 0.363383240 0.714808490 0.218962390 0.465634320 0.766585240 0.253572600 0.340383960 0.523861170 0.172654620 0.332476470 0.544700690 0.231255770 0.412819180 0.371560980 0.176266870 0.421634540 0.385457870 0.136155290 0.525159130 0.735737560 0.108896190 0.461685870 0.687420990 0.665988820 0.627589670 0.367682750 0.631821720 0.646833220 0.275335780 0.541157420 0.667825420 0.375818930 0.632608100 0.525148550 0.504234660 0.574387770 0.516193670 0.521704660 0.601373850 0.592304620 0.550819680 0.639969030 0.804277640 0.520866140 0.680795920 0.740079020 0.512034010 0.626222340 0.720957090 0.550396450 0.561797010 0.795193660 0.371063680 0.672712680 0.819466610 0.340579010 0.536348090 0.456627330 0.217540960 0.613158910 0.474781790 0.168665750 0.572896270 0.273455580 0.373840270 0.516166510 0.361920310 0.356071640 0.660362770 0.361427580 0.412149510 0.654975400 0.283910530 0.286488050 0.705443210 0.442282150 0.293652500 0.695092770 0.404442720 0.196082250 0.506721380 0.304311650 0.184913460 0.546454090 0.245603840 0.191792170 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) 0.35823336 0.54654759 0.41398455 0.35356517 0.43485341 0.55942712 0.45106697 0.47705644 0.39518397 0.63259887 0.64599230 0.34897946 0.60049831 0.55170795 0.50132883 0.64521160 0.75150639 0.50265525 0.33478849 0.52011024 0.52469097 0.41988346 0.55734099 0.40977178 0.22943550 0.52290511 0.55877041 0.18739569 0.43651416 0.70050252 0.21028610 0.37704370 0.51798315 0.58948778 0.58347935 0.38631749 0.62697242 0.73448184 0.38553642 0.58402974 0.45867238 0.24622609 0.55301607 0.32425109 0.31277997 0.65118756 0.35535289 0.31457827 0.34795291 0.57687048 0.60057519 0.27978404 0.51874398 0.51739327 0.43284813 0.59191600 0.50888263 0.43318823 0.60893823 0.32708027 0.53912408 0.61874784 0.38040994 0.59041075 0.51890567 0.31930414 0.57213437 0.74930274 0.37413744 0.65468151 0.78388619 0.31559891 0.20980886 0.44481917 0.59296740 0.20423058 0.39810329 0.40750492 0.13696917 0.47556163 0.72071928 0.59645151 0.38052121 0.28926305 0.69216114 0.40148656 0.26345583 0.52898936 0.28106358 0.22566574 0.34821389 0.51077240 0.36174492 0.34261543 0.59485901 0.39686280 0.37788610 0.59503725 0.59124412 0.34492229 0.39626389 0.51008208 0.33787209 0.42090009 0.62307433 0.38988971 0.43356354 0.56946910 0.48719371 0.48641816 0.39225487 0.44153410 0.45266639 0.33222758 0.44480557 0.44157175 0.44975401 0.46344921 0.60712396 0.51510938 0.46514102 0.61219049 0.31586159 0.22769469 0.56710250 0.63914781 0.20041892 0.55097504 0.48717956 0.18067608 0.36338324 0.71480849 0.21896239 0.46563432 0.76658524 0.25357260 0.34038396 0.52386117 0.17265462 0.33247647 0.54470069 0.23125577 0.41281918 0.37156098 0.17626687 0.42163454 0.38545787 0.13615529 0.52515913 0.73573756 0.10889619 0.46168587 0.68742099 0.66598882 0.62758967 0.36768275 0.63182172 0.64683322 0.27533578 0.54115742 0.66782542 0.37581893 0.63260810 0.52514855 0.50423466 0.57438777 0.51619367 0.52170466 0.60137385 0.59230462 0.55081968 0.63996903 0.80427764 0.52086614 0.68079592 0.74007902 0.51203401 0.62622234 0.72095709 0.55039645 0.56179701 0.79519366 0.37106368 0.67271268 0.81946661 0.34057901 0.53634809 0.45662733 0.21754096 0.61315891 0.47478179 0.16866575 0.57289627 0.27345558 0.37384027 0.51616651 0.36192031 0.35607164 0.66036277 0.36142758 0.41214951 0.65497540 0.28391053 0.28648805 0.70544321 0.44228215 0.29365250 0.69509277 0.40444272 0.19608225 0.50672138 0.30431165 0.18491346 0.54645409 0.24560384 0.19179217 position of ions in cartesian coordinates (Angst): 10.74700080 10.93095180 6.20976825 10.60695510 8.69706820 8.39140680 13.53200910 9.54112880 5.92775955 18.97796610 12.91984600 5.23469190 18.01494930 11.03415900 7.51993245 19.35634800 15.03012780 7.53982875 10.04365470 10.40220480 7.87036455 12.59650380 11.14681980 6.14657670 6.88306500 10.45810220 8.38155615 5.62187070 8.73028320 10.50753780 6.30858300 7.54087400 7.76974725 17.68463340 11.66958700 5.79476235 18.80917260 14.68963680 5.78304630 17.52089220 9.17344760 3.69339135 16.59048210 6.48502180 4.69169955 19.53562680 7.10705780 4.71867405 10.43858730 11.53740960 9.00862785 8.39352120 10.37487960 7.76089905 12.98544390 11.83832000 7.63323945 12.99564690 12.17876460 4.90620405 16.17372240 12.37495680 5.70614910 17.71232250 10.37811340 4.78956210 17.16403110 14.98605480 5.61206160 19.64044530 15.67772380 4.73398365 6.29426580 8.89638340 8.89451100 6.12691740 7.96206580 6.11257380 4.10907510 9.51123260 10.81078920 17.89354530 7.61042420 4.33894575 20.76483420 8.02973120 3.95183745 15.86968080 5.62127160 3.38498610 10.44641670 10.21544800 5.42617380 10.27846290 11.89718020 5.95294200 11.33658300 11.90074500 8.86866180 10.34766870 7.92527780 7.65123120 10.13616270 8.41800180 9.34611495 11.69669130 8.67127080 8.54203650 14.61581130 9.72836320 5.88382305 13.24602300 9.05332780 4.98341370 13.34416710 8.83143500 6.74631015 13.90347630 12.14247920 7.72664070 13.95423060 12.24380980 4.73792385 6.83084070 11.34205000 9.58721715 6.01256760 11.01950080 7.30769340 5.42028240 7.26766480 10.72212735 6.56887170 9.31268640 11.49877860 7.60717800 6.80767920 7.85791755 5.17963860 6.64952940 8.17051035 6.93767310 8.25638360 5.57341470 5.28800610 8.43269080 5.78186805 4.08465870 10.50318260 11.03606340 3.26688570 9.23371740 10.31131485 19.97966460 12.55179340 5.51524125 18.95465160 12.93666440 4.13003670 16.23472260 13.35650840 5.63728395 18.97824300 10.50297100 7.56351990 17.23163310 10.32387340 7.82556990 18.04121550 11.84609240 8.26229520 19.19907090 16.08555280 7.81299210 20.42387760 14.80158040 7.68051015 18.78667020 14.41914180 8.25594675 16.85391030 15.90387320 5.56595520 20.18138040 16.38933220 5.10868515 16.09044270 9.13254660 3.26311440 18.39476730 9.49563580 2.52998625 17.18688810 5.46911160 5.60760405 15.48499530 7.23840620 5.34107460 19.81088310 7.22855160 6.18224265 19.64926200 5.67821060 4.29732075 21.16329630 8.84564300 4.40478750 20.85278310 8.08885440 2.94123375 15.20164140 6.08623300 2.77370190 16.39362270 4.91207680 2.87688255 -------------------------------------------------------------------------------------------------------- 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 1508475. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2400 Maximum index for augmentation-charges 4242 (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 : 322 total energy-change (2. order) : 0.1509590E+04 (-0.4351486E+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 = 15406.31493435 -Hartree energ DENC = -20924.67014497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78991571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00254299 eigenvalues EBANDS = -1041.69203260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.59008170 eV energy without entropy = 1509.59262468 energy(sigma->0) = 1509.59092936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256640E+04 (-0.1178835E+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 = 15406.31493435 -Hartree energ DENC = -20924.67014497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78991571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03780213 eigenvalues EBANDS = -2298.37244366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.95001576 eV energy without entropy = 252.91221363 energy(sigma->0) = 252.93741505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6081124E+03 (-0.6042454E+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 = 15406.31493435 -Hartree energ DENC = -20924.67014497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78991571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01858816 eigenvalues EBANDS = -2906.46565654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.16241109 eV energy without entropy = -355.18099925 energy(sigma->0) = -355.16860714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7811129E+02 (-0.7778617E+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 = 15406.31493435 -Hartree energ DENC = -20924.67014497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78991571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03343269 eigenvalues EBANDS = -2984.59179446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27370448 eV energy without entropy = -433.30713717 energy(sigma->0) = -433.28484871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840399E+01 (-0.1837377E+01) number of electron 184.0000041 magnetization augmentation part 8.2904090 magnetization Broyden mixing: rms(total) = 0.42612E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -20924.67014497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78991571 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03385381 eigenvalues EBANDS = -2986.43261456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11410346 eV energy without entropy = -435.14795727 energy(sigma->0) = -435.12538806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4591424E+02 (-0.1491761E+02) number of electron 184.0000036 magnetization augmentation part 6.4050169 magnetization Broyden mixing: rms(total) = 0.20819E+01 rms(broyden)= 0.20811E+01 rms(prec ) = 0.21195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21351.06119726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12113724 PAW double counting = 10127.20816047 -9981.71739832 entropy T*S EENTRO = 0.04131580 eigenvalues EBANDS = -2534.34851842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19986054 eV energy without entropy = -389.24117634 energy(sigma->0) = -389.21363248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3458552E+01 (-0.1249273E+01) number of electron 184.0000035 magnetization augmentation part 6.1096203 magnetization Broyden mixing: rms(total) = 0.10370E+01 rms(broyden)= 0.10368E+01 rms(prec ) = 0.10616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 1.2902 1.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21491.00962015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32709497 PAW double counting = 15045.87725795 -14901.11821437 entropy T*S EENTRO = 0.04629220 eigenvalues EBANDS = -2398.42075917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74130863 eV energy without entropy = -385.78760082 energy(sigma->0) = -385.75673936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1429001E+01 (-0.1855491E+00) number of electron 184.0000036 magnetization augmentation part 6.2057064 magnetization Broyden mixing: rms(total) = 0.42094E+00 rms(broyden)= 0.42088E+00 rms(prec ) = 0.43959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 2.3053 1.0830 1.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21562.42168226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29791321 PAW double counting = 17258.38871061 -17113.84896763 entropy T*S EENTRO = 0.04520892 eigenvalues EBANDS = -2329.33013076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31230796 eV energy without entropy = -384.35751688 energy(sigma->0) = -384.32737760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5396389E+00 (-0.1008915E+00) number of electron 184.0000035 magnetization augmentation part 6.1740834 magnetization Broyden mixing: rms(total) = 0.99810E-01 rms(broyden)= 0.99708E-01 rms(prec ) = 0.11857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.3109 1.1370 0.9811 0.9811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21646.40923372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.60618419 PAW double counting = 18957.35089060 -18813.12319460 entropy T*S EENTRO = 0.03143248 eigenvalues EBANDS = -2248.78538798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77266908 eV energy without entropy = -383.80410155 energy(sigma->0) = -383.78314657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4963498E-01 (-0.8978646E-02) number of electron 184.0000035 magnetization augmentation part 6.1656892 magnetization Broyden mixing: rms(total) = 0.82632E-01 rms(broyden)= 0.82540E-01 rms(prec ) = 0.98715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 2.2816 1.2372 0.9142 0.9642 0.9642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21663.24482718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01907901 PAW double counting = 19001.50581487 -18857.23639696 entropy T*S EENTRO = 0.04167186 eigenvalues EBANDS = -2232.36501564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72303410 eV energy without entropy = -383.76470596 energy(sigma->0) = -383.73692472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1761562E-01 (-0.1941741E-01) number of electron 184.0000036 magnetization augmentation part 6.1640405 magnetization Broyden mixing: rms(total) = 0.10736E+00 rms(broyden)= 0.10709E+00 rms(prec ) = 0.12541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 2.2286 1.4301 1.1515 1.1515 0.9473 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21674.58272350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20354731 PAW double counting = 18991.38023147 -18847.06423217 entropy T*S EENTRO = 0.05159761 eigenvalues EBANDS = -2221.25047915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70541848 eV energy without entropy = -383.75701609 energy(sigma->0) = -383.72261768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1667044E-01 (-0.3334793E-01) number of electron 184.0000036 magnetization augmentation part 6.1672646 magnetization Broyden mixing: rms(total) = 0.10161E+00 rms(broyden)= 0.10126E+00 rms(prec ) = 0.11423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 2.0355 2.0355 1.0716 1.0716 0.7080 0.7080 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21685.51614283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39300450 PAW double counting = 18984.17237202 -18839.81498666 entropy T*S EENTRO = 0.04798826 eigenvalues EBANDS = -2210.52762329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68874804 eV energy without entropy = -383.73673630 energy(sigma->0) = -383.70474412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) : 0.1544463E-01 (-0.2170445E-01) number of electron 184.0000035 magnetization augmentation part 6.1635250 magnetization Broyden mixing: rms(total) = 0.50344E-01 rms(broyden)= 0.49802E-01 rms(prec ) = 0.62272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 2.2747 2.2747 1.0889 1.0889 0.8430 0.8430 0.3358 0.3358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21692.54054336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52935399 PAW double counting = 18983.21418518 -18838.84316671 entropy T*S EENTRO = 0.04944053 eigenvalues EBANDS = -2203.63921298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67330341 eV energy without entropy = -383.72274393 energy(sigma->0) = -383.68978358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.9600376E-02 (-0.2273624E-02) number of electron 184.0000035 magnetization augmentation part 6.1616170 magnetization Broyden mixing: rms(total) = 0.20025E-01 rms(broyden)= 0.19958E-01 rms(prec ) = 0.32311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 2.6724 2.6724 1.1081 1.1081 0.9896 0.9896 0.7128 0.3516 0.3516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21706.82824398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77484752 PAW double counting = 18981.61127853 -18837.20919912 entropy T*S EENTRO = 0.04826434 eigenvalues EBANDS = -2189.61729027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66370303 eV energy without entropy = -383.71196737 energy(sigma->0) = -383.67979114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1939019E-02 (-0.1684249E-02) number of electron 184.0000035 magnetization augmentation part 6.1594840 magnetization Broyden mixing: rms(total) = 0.26028E-01 rms(broyden)= 0.25968E-01 rms(prec ) = 0.32131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 3.0230 2.5712 1.1245 1.1245 1.0255 0.9417 0.9417 0.4577 0.4577 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21723.38435396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01286735 PAW double counting = 18962.43093951 -18818.00121968 entropy T*S EENTRO = 0.04991050 eigenvalues EBANDS = -2173.33042571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66564205 eV energy without entropy = -383.71555255 energy(sigma->0) = -383.68227888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5213725E-02 (-0.5642954E-03) number of electron 184.0000035 magnetization augmentation part 6.1584655 magnetization Broyden mixing: rms(total) = 0.17956E-01 rms(broyden)= 0.17944E-01 rms(prec ) = 0.23043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2258 3.4902 2.5060 1.1848 1.1848 1.0867 0.9398 0.9398 0.8060 0.6161 0.3798 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21729.49010650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06369843 PAW double counting = 18947.85965727 -18803.42167567 entropy T*S EENTRO = 0.05198687 eigenvalues EBANDS = -2167.29105611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67085577 eV energy without entropy = -383.72284264 energy(sigma->0) = -383.68818473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8523261E-02 (-0.5996433E-03) number of electron 184.0000035 magnetization augmentation part 6.1582084 magnetization Broyden mixing: rms(total) = 0.15191E-01 rms(broyden)= 0.15120E-01 rms(prec ) = 0.18753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 4.1785 2.4419 2.0778 1.1109 1.1109 0.9998 0.9998 0.8271 0.8271 0.5827 0.3913 0.3441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21736.92146382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12414202 PAW double counting = 18933.62322505 -18789.17820977 entropy T*S EENTRO = 0.05337490 eigenvalues EBANDS = -2159.93708736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67937903 eV energy without entropy = -383.73275393 energy(sigma->0) = -383.69717067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1125617E-01 (-0.3385058E-03) number of electron 184.0000035 magnetization augmentation part 6.1580889 magnetization Broyden mixing: rms(total) = 0.12990E-01 rms(broyden)= 0.12935E-01 rms(prec ) = 0.15014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 5.0227 2.5589 2.3979 0.9258 0.9258 1.1584 1.0612 1.0612 0.8582 0.8582 0.5019 0.4032 0.3421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21743.99342989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16695257 PAW double counting = 18927.19220268 -18782.74721920 entropy T*S EENTRO = 0.05492294 eigenvalues EBANDS = -2152.92070425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69063520 eV energy without entropy = -383.74555815 energy(sigma->0) = -383.70894285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7772633E-02 (-0.1777520E-03) number of electron 184.0000035 magnetization augmentation part 6.1576862 magnetization Broyden mixing: rms(total) = 0.97597E-02 rms(broyden)= 0.97332E-02 rms(prec ) = 0.11112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 5.1979 2.6192 2.3645 1.0227 1.0227 1.1914 1.0521 1.0521 0.8772 0.8772 0.5190 0.3415 0.3935 0.3810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21747.64525822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17656921 PAW double counting = 18923.41843335 -18778.97423403 entropy T*S EENTRO = 0.05506277 eigenvalues EBANDS = -2149.28562087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69840784 eV energy without entropy = -383.75347060 energy(sigma->0) = -383.71676209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3620498E-02 (-0.1141610E-03) number of electron 184.0000035 magnetization augmentation part 6.1577440 magnetization Broyden mixing: rms(total) = 0.64821E-02 rms(broyden)= 0.64680E-02 rms(prec ) = 0.74481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 5.4676 2.7068 2.4667 1.2288 1.0428 1.0428 1.0810 1.0810 0.7814 0.7814 0.3420 0.4056 0.4861 0.5934 0.5934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21748.35324021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17312691 PAW double counting = 18925.16572770 -18780.72132132 entropy T*S EENTRO = 0.05537710 eigenvalues EBANDS = -2148.57833847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70202833 eV energy without entropy = -383.75740544 energy(sigma->0) = -383.72048737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2886418E-02 (-0.2202110E-04) number of electron 184.0000035 magnetization augmentation part 6.1576159 magnetization Broyden mixing: rms(total) = 0.49980E-02 rms(broyden)= 0.49964E-02 rms(prec ) = 0.58930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 6.1183 2.8387 2.4803 1.2892 1.2892 1.2505 0.9452 0.9452 0.9612 0.9612 0.7766 0.7766 0.6131 0.3419 0.4089 0.4475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21749.14243174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17422816 PAW double counting = 18928.55861887 -18784.11454826 entropy T*S EENTRO = 0.05566356 eigenvalues EBANDS = -2147.79308529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70491475 eV energy without entropy = -383.76057831 energy(sigma->0) = -383.72346927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5309184E-02 (-0.7303509E-04) number of electron 184.0000035 magnetization augmentation part 6.1579710 magnetization Broyden mixing: rms(total) = 0.55007E-02 rms(broyden)= 0.54758E-02 rms(prec ) = 0.62128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 6.6999 2.8559 2.4135 2.0254 1.0721 1.0721 1.2005 1.2005 1.0685 0.8574 0.8574 0.7179 0.7179 0.5679 0.3419 0.4087 0.4476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21750.22484248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16853666 PAW double counting = 18933.18588995 -18788.73984811 entropy T*S EENTRO = 0.05623760 eigenvalues EBANDS = -2146.71283751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71022394 eV energy without entropy = -383.76646154 energy(sigma->0) = -383.72896980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3347222E-02 (-0.2739066E-04) number of electron 184.0000035 magnetization augmentation part 6.1580440 magnetization Broyden mixing: rms(total) = 0.33791E-02 rms(broyden)= 0.33754E-02 rms(prec ) = 0.38543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4770 7.1019 3.1773 2.3529 2.3529 1.3063 1.1651 1.1651 0.8606 0.8606 1.0388 1.0388 0.8394 0.8394 0.6433 0.6433 0.3419 0.4088 0.4492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21750.83776807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16376965 PAW double counting = 18935.68927071 -18791.24186338 entropy T*S EENTRO = 0.05704984 eigenvalues EBANDS = -2146.10066987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71357116 eV energy without entropy = -383.77062100 energy(sigma->0) = -383.73258777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1460941E-02 (-0.1776905E-04) number of electron 184.0000035 magnetization augmentation part 6.1576700 magnetization Broyden mixing: rms(total) = 0.22242E-02 rms(broyden)= 0.22144E-02 rms(prec ) = 0.26970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 7.3356 3.3553 2.4267 2.4267 1.1791 1.1791 1.1740 1.1740 0.9103 0.9103 0.9979 0.8884 0.8884 0.6772 0.6772 0.5646 0.3419 0.4096 0.4422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21751.11500119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16295384 PAW double counting = 18936.00361680 -18791.55658642 entropy T*S EENTRO = 0.05779049 eigenvalues EBANDS = -2145.82444556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71503210 eV energy without entropy = -383.77282259 energy(sigma->0) = -383.73429560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8907327E-03 (-0.6616670E-05) number of electron 184.0000035 magnetization augmentation part 6.1576579 magnetization Broyden mixing: rms(total) = 0.18387E-02 rms(broyden)= 0.18358E-02 rms(prec ) = 0.23437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 7.3798 3.3610 2.3903 2.3903 1.1765 1.1765 1.1466 1.1466 1.0859 0.9231 0.9231 0.8630 0.8630 0.6410 0.6410 0.3419 0.4079 0.4805 0.4862 0.4862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21751.30277120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16117589 PAW double counting = 18935.70051383 -18791.25349491 entropy T*S EENTRO = 0.05836028 eigenvalues EBANDS = -2145.63634667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71592283 eV energy without entropy = -383.77428311 energy(sigma->0) = -383.73537626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8431285E-04 (-0.3670057E-05) number of electron 184.0000035 magnetization augmentation part 6.1575634 magnetization Broyden mixing: rms(total) = 0.18419E-02 rms(broyden)= 0.18412E-02 rms(prec ) = 0.23455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 7.3847 3.3671 2.3931 2.3931 1.1786 1.1786 1.1383 1.1383 1.0940 0.9220 0.9220 0.8594 0.8594 0.6273 0.6273 0.3419 0.4080 0.4692 0.5026 0.5026 0.0696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21751.33908118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16138109 PAW double counting = 18935.62234938 -18791.17539685 entropy T*S EENTRO = 0.05849004 eigenvalues EBANDS = -2145.60038958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71600715 eV energy without entropy = -383.77449719 energy(sigma->0) = -383.73550383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.3106807E-05 (-0.8550694E-07) number of electron 184.0000035 magnetization augmentation part 6.1575634 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.31493435 -Hartree energ DENC = -21751.33805787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16138920 PAW double counting = 18935.62507102 -18791.17812241 entropy T*S EENTRO = 0.05848712 eigenvalues EBANDS = -2145.60141105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71600404 eV energy without entropy = -383.77449116 energy(sigma->0) = -383.73549975 -------------------------------------------------------------------------------------------------------- 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 -57.2660 2 -57.2838 3 -57.4047 4 -57.9086 5 -57.8201 6 -58.2418 7 -92.9314 8 -92.9855 9 -93.1989 10 -93.0306 11 -93.0013 12 -93.5193 13 -93.8061 14 -93.3448 15 -93.0226 16 -93.0328 17 -79.2041 18 -79.7546 19 -79.9211 20 -79.5572 21 -79.9801 22 -80.0625 23 -80.7524 24 -80.4973 25 -72.2044 26 -72.3981 27 -72.5641 28 -72.1035 29 -72.4497 30 -72.5193 31 -41.3779 32 -41.2933 33 -43.3146 34 -41.1134 35 -41.0769 36 -41.1324 37 -41.2282 38 -41.2127 39 -41.2118 40 -44.2477 41 -43.7736 42 -39.9575 43 -39.8708 44 -40.0387 45 -40.0300 46 -39.9550 47 -40.0143 48 -43.0907 49 -43.1125 50 -43.2278 51 -43.2434 52 -42.0062 53 -41.9297 54 -43.8734 55 -41.6129 56 -41.5803 57 -41.6572 58 -42.0596 59 -42.0301 60 -42.0059 61 -45.0670 62 -44.9201 63 -40.1076 64 -40.0727 65 -40.0951 66 -40.0548 67 -39.9871 68 -39.9433 69 -43.2283 70 -43.1913 71 -43.2011 72 -43.2150 E-fermi : -5.4087 XC(G=0): -1.0820 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2793 2.00000 2 -24.7540 2.00000 3 -24.4928 2.00000 4 -24.4218 2.00000 5 -24.0140 2.00000 6 -23.9633 2.00000 7 -23.8185 2.00000 8 -23.4632 2.00000 9 -20.7201 2.00000 10 -20.7147 2.00000 11 -20.5628 2.00000 12 -20.5402 2.00000 13 -19.7543 2.00000 14 -19.7490 2.00000 15 -17.5245 2.00000 16 -17.0516 2.00000 17 -16.8348 2.00000 18 -16.6444 2.00000 19 -16.3547 2.00000 20 -16.0326 2.00000 21 -14.0654 2.00000 22 -13.6750 2.00000 23 -13.5645 2.00000 24 -12.9606 2.00000 25 -12.9447 2.00000 26 -12.8255 2.00000 27 -12.7860 2.00000 28 -12.5464 2.00000 29 -12.2884 2.00000 30 -11.9768 2.00000 31 -11.7994 2.00000 32 -11.6613 2.00000 33 -11.6431 2.00000 34 -11.6081 2.00000 35 -11.5247 2.00000 36 -11.5070 2.00000 37 -10.8353 2.00000 38 -10.5261 2.00000 39 -10.4731 2.00000 40 -10.2850 2.00000 41 -10.0817 2.00000 42 -9.9584 2.00000 43 -9.8437 2.00000 44 -9.8016 2.00000 45 -9.7651 2.00000 46 -9.6925 2.00000 47 -9.6465 2.00000 48 -9.5807 2.00000 49 -9.4324 2.00000 50 -9.4097 2.00000 51 -9.3670 2.00000 52 -9.2792 2.00000 53 -9.1799 2.00000 54 -9.0748 2.00000 55 -9.0589 2.00000 56 -8.9771 2.00000 57 -8.8340 2.00000 58 -8.7597 2.00000 59 -8.7375 2.00000 60 -8.6054 2.00000 61 -8.5881 2.00000 62 -8.4401 2.00000 63 -8.3232 2.00000 64 -8.2757 2.00000 65 -8.2114 2.00000 66 -8.1257 2.00000 67 -8.1157 2.00000 68 -7.9220 2.00000 69 -7.7792 2.00000 70 -7.6626 2.00000 71 -7.5630 2.00000 72 -7.5191 2.00000 73 -7.4873 2.00000 74 -7.4149 2.00000 75 -7.3984 2.00000 76 -7.3124 2.00000 77 -7.1137 2.00000 78 -7.1075 2.00000 79 -6.9743 2.00000 80 -6.9597 2.00000 81 -6.8203 2.00000 82 -6.6382 2.00000 83 -6.5200 2.00000 84 -6.3570 2.00000 85 -6.2983 2.00000 86 -6.2573 2.00000 87 -6.2118 2.00000 88 -5.7713 2.02785 89 -5.6381 2.06886 90 -5.6084 2.04996 91 -5.5679 1.97796 92 -5.5369 1.87536 93 -1.0067 -0.00000 94 -0.5346 -0.00000 95 -0.4537 -0.00000 96 -0.3697 -0.00000 97 -0.3389 -0.00000 98 -0.2051 -0.00000 99 -0.1083 -0.00000 100 0.1020 0.00000 101 0.1529 0.00000 102 0.1986 0.00000 103 0.2512 0.00000 104 0.2669 0.00000 105 0.3332 0.00000 106 0.3782 0.00000 107 0.3888 0.00000 108 0.4778 0.00000 109 0.4917 0.00000 110 0.5061 0.00000 111 0.5493 0.00000 112 0.5658 0.00000 113 0.6075 0.00000 114 0.6138 0.00000 115 0.6752 0.00000 116 0.7021 0.00000 117 0.7071 0.00000 118 0.7384 0.00000 119 0.7877 0.00000 120 0.8586 0.00000 121 0.8692 0.00000 122 0.8871 0.00000 123 0.9190 0.00000 124 0.9458 0.00000 125 0.9731 0.00000 126 0.9904 0.00000 127 0.9956 0.00000 128 1.0374 0.00000 129 1.0649 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 10.160 13.510 0.001 -0.003 -0.001 -0.002 0.010 0.005 13.510 17.964 0.001 -0.004 -0.002 -0.003 0.013 0.006 0.001 0.001 -4.300 -0.002 0.001 8.414 0.004 -0.002 -0.003 -0.004 -0.002 -4.295 -0.002 0.004 8.405 0.004 -0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.004 8.403 -0.002 -0.003 8.414 0.004 -0.002 -18.599 -0.008 0.004 0.010 0.013 0.004 8.405 0.004 -0.008 -18.582 -0.007 0.005 0.006 -0.002 0.004 8.403 0.004 -0.007 -18.577 total augmentation occupancy for first ion, spin component: 1 7.261 -3.077 0.059 -0.174 -0.109 0.008 -0.027 -0.017 -3.077 1.329 -0.043 0.140 0.081 -0.004 0.015 0.009 0.059 -0.043 1.592 -0.002 0.001 0.139 0.005 -0.003 -0.174 0.140 -0.002 1.599 -0.007 0.005 0.129 0.003 -0.109 0.081 0.001 -0.007 1.597 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4856.35596 5106.66243 5443.28408 2073.15273 919.86355 -2144.62892 Hartree 6625.03994 7178.04682 7949.12719 1796.45258 749.35860 -1965.26879 E(xc) -723.03188 -723.74428 -724.92004 0.68384 0.41417 -0.18147 Local -13415.57586-14261.59543-15428.82278 -3841.90993 -1642.19239 4114.86086 n-local -64.85675 -63.07221 -66.79015 0.94917 0.48158 0.42406 augment 8.16504 9.82004 13.60508 -1.50800 -1.07548 -0.17832 Kinetic 2689.24527 2729.82180 2790.04126 -27.90644 -26.53677 -4.95168 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.8955401 -11.2980984 -11.7126035 -0.0860472 0.3132617 0.0757274 in kB -2.1176405 -2.0112841 -2.0850742 -0.0153181 0.0557668 0.0134810 external PRESSURE = -2.0713329 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 ----------------------------------------------------------------------------------------------- 0.108E+03 -.272E+02 0.114E+03 -.106E+03 0.265E+02 -.111E+03 -.145E+01 0.663E+00 -.308E+01 -.173E-02 -.133E-02 -.216E-01 -.672E+01 0.156E+03 -.726E+02 0.560E+01 -.153E+03 0.717E+02 0.111E+01 -.296E+01 0.891E+00 -.946E-02 -.265E-01 0.607E-02 0.546E+01 0.128E+03 0.258E+02 -.707E+01 -.125E+03 -.253E+02 0.159E+01 -.256E+01 -.510E+00 0.216E-01 -.113E-01 -.124E-01 -.172E+03 -.223E+02 0.523E+02 0.169E+03 0.226E+02 -.501E+02 0.294E+01 -.225E+00 -.217E+01 0.821E-03 -.332E-02 -.105E-02 -.101E+03 0.426E+02 -.173E+03 0.999E+02 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-.323E+02 0.785E+02 0.510E+02 0.359E+02 -.835E+02 -.546E+02 -.365E+01 0.508E+01 0.353E+01 -.176E-02 0.365E-02 0.234E-02 ----------------------------------------------------------------------------------------------- -.102E+03 -.619E+02 0.582E+01 -.497E-12 -.426E-12 -.639E-13 0.102E+03 0.622E+02 -.571E+01 -.636E-01 -.201E+00 -.102E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74700 10.93095 6.20977 -0.006601 -0.006428 0.012253 10.60696 8.69707 8.39141 -0.011131 0.002484 -0.003114 13.53201 9.54113 5.92776 -0.002398 0.000464 0.006635 18.97797 12.91985 5.23469 -0.011789 0.016361 0.006280 18.01495 11.03416 7.51993 -0.012657 0.006349 0.003789 19.35635 15.03013 7.53983 -0.002072 0.000068 0.005083 10.04365 10.40220 7.87036 0.042918 0.019078 -0.014171 12.59650 11.14682 6.14658 0.031984 -0.002783 -0.003339 6.88307 10.45810 8.38156 -0.002039 0.095742 -0.018672 5.62187 8.73028 10.50754 0.025873 -0.030124 0.031935 6.30858 7.54087 7.76975 0.023105 -0.039480 0.005663 17.68463 11.66959 5.79476 0.000037 -0.020183 -0.009543 18.80917 14.68964 5.78305 -0.002293 -0.016643 -0.005669 17.52089 9.17345 3.69339 0.001905 -0.050220 0.020998 16.59048 6.48502 4.69170 0.021058 0.048848 0.043659 19.53563 7.10706 4.71867 0.026522 0.009572 -0.055495 10.43859 11.53741 9.00863 -0.028291 -0.004505 0.012324 8.39352 10.37488 7.76090 -0.014916 -0.008992 -0.005026 12.98544 11.83832 7.63324 -0.016640 -0.007027 0.008184 12.99565 12.17876 4.90620 -0.017369 -0.001398 0.007910 16.17372 12.37496 5.70615 -0.012370 0.009781 -0.006010 17.71232 10.37811 4.78956 -0.003336 0.016465 0.011091 17.16403 14.98605 5.61206 -0.006229 -0.003652 0.006148 19.64045 15.67772 4.73398 -0.009507 0.001162 -0.003285 6.29427 8.89638 8.89451 -0.011869 -0.028878 0.005411 6.12692 7.96207 6.11257 0.005821 0.015368 -0.004439 4.10908 9.51123 10.81079 0.005618 0.010291 -0.014477 17.89355 7.61042 4.33895 0.019102 0.004119 -0.030909 20.76483 8.02973 3.95184 -0.008272 -0.009423 0.005694 15.86968 5.62127 3.38499 0.010549 0.008567 -0.017919 10.44642 10.21545 5.42617 0.008961 -0.008938 -0.010576 10.27846 11.89718 5.95294 0.006629 0.005349 -0.003916 11.33658 11.90074 8.86866 0.020358 0.006741 -0.004790 10.34767 7.92528 7.65123 -0.004839 -0.010147 -0.008410 10.13616 8.41800 9.34611 -0.011595 -0.001858 0.009260 11.69669 8.67127 8.54204 0.003743 0.000669 0.001388 14.61581 9.72836 5.88382 -0.000375 -0.007086 0.006090 13.24602 9.05333 4.98341 0.004091 -0.006842 0.000103 13.34417 8.83144 6.74631 0.000088 -0.003216 0.001878 13.90348 12.14248 7.72664 0.015024 0.000340 0.002815 13.95423 12.24381 4.73792 0.025382 -0.001617 0.017753 6.83084 11.34205 9.58722 -0.001918 -0.012434 -0.015666 6.01257 11.01950 7.30769 0.005935 -0.011015 0.015447 5.42028 7.26766 10.72213 0.005100 0.022644 -0.008581 6.56887 9.31269 11.49878 0.002862 0.001448 -0.016457 7.60718 6.80768 7.85792 -0.018542 0.014470 0.004034 5.17964 6.64953 8.17051 0.004365 0.014990 -0.004729 6.93767 8.25638 5.57341 -0.004240 -0.005364 -0.000456 5.28801 8.43269 5.78187 -0.004520 0.004813 -0.007989 4.08466 10.50318 11.03606 0.003411 0.006009 0.001294 3.26689 9.23372 10.31131 -0.002753 -0.001269 0.000709 19.97966 12.55179 5.51524 -0.000304 -0.005913 0.000320 18.95465 12.93666 4.13004 -0.004770 -0.002259 -0.003773 16.23472 13.35651 5.63728 -0.004096 -0.011440 -0.001423 18.97824 10.50297 7.56352 -0.003119 0.000004 0.001478 17.23163 10.32387 7.82557 -0.006801 0.003139 0.001364 18.04122 11.84609 8.26230 -0.009744 0.006800 -0.000020 19.19907 16.08555 7.81299 -0.001219 0.000993 0.000780 20.42388 14.80158 7.68051 0.001789 -0.003693 -0.001887 18.78667 14.41914 8.25595 -0.002855 -0.003531 0.001841 16.85391 15.90387 5.56596 -0.005693 0.005294 0.000139 20.18138 16.38933 5.10869 -0.001689 -0.001990 0.001079 16.09044 9.13255 3.26311 -0.003312 0.003651 -0.002545 18.39477 9.49564 2.52999 0.002666 0.001204 -0.007615 17.18689 5.46911 5.60760 -0.002330 -0.027328 0.002536 15.48500 7.23841 5.34107 -0.028291 -0.015963 0.001028 19.81088 7.22855 6.18224 -0.002924 0.004791 0.003338 19.64926 5.67821 4.29732 -0.012909 0.000525 0.008783 21.16330 8.84564 4.40479 -0.004127 0.022964 0.010252 20.85278 8.08885 2.94123 -0.000109 -0.005013 0.009247 15.20164 6.08623 2.77370 0.009569 -0.019057 0.002648 16.39362 4.91208 2.87688 -0.011612 0.004154 -0.007759 ----------------------------------------------------------------------------------- total drift: 0.015559 0.097616 0.014254 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7160040385 eV energy without entropy= -383.7744911611 energy(sigma->0) = -383.73549975 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.495 0.013 2.178 2 0.672 1.505 0.017 2.195 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.666 0.958 0.333 1.957 8 0.673 0.960 0.316 1.949 9 0.673 0.966 0.275 1.914 10 0.679 0.981 0.235 1.895 11 0.680 0.980 0.236 1.895 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.278 1.915 15 0.678 0.984 0.237 1.899 16 0.678 0.978 0.239 1.895 17 1.244 2.949 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.946 0.010 4.199 20 1.246 2.941 0.011 4.198 21 1.243 2.945 0.010 4.198 22 1.230 2.990 0.004 4.224 23 1.241 2.954 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.977 2.187 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.958 2.247 0.014 3.219 30 0.964 2.233 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508475. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 298.051 User time (sec): 293.157 System time (sec): 4.894 Elapsed time (sec): 298.258 Maximum memory used (kb): 2875700. Average memory used (kb): N/A Minor page faults: 229143 Major page faults: 0 Voluntary context switches: 4186