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 2024.09.28 23:27:17 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 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.358 0.444 0.559- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.455 0.487 0.394- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.629 0.636 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.597 0.542 0.502- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.424 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.233 0.532 0.558- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.214 0.387 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.574 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.647 0.346 0.315- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.352 0.586 0.600- 33 0.98 7 1.66 18 0.284 0.528 0.517- 9 1.64 7 1.65 19 0.436 0.602 0.508- 40 0.97 8 1.69 20 0.437 0.618 0.326- 41 0.98 8 1.66 21 0.536 0.610 0.382- 54 0.99 12 1.67 22 0.587 0.509 0.320- 12 1.64 14 1.64 23 0.568 0.740 0.375- 61 0.97 13 1.68 24 0.651 0.774 0.316- 62 0.97 13 1.66 25 0.213 0.454 0.592- 9 1.75 10 1.75 11 1.76 26 0.208 0.408 0.407- 48 1.02 49 1.02 11 1.72 27 0.141 0.485 0.720- 50 1.02 51 1.02 10 1.73 28 0.593 0.371 0.290- 14 1.73 16 1.75 15 1.76 29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72 30 0.525 0.271 0.227- 72 1.02 71 1.02 15 1.72 31 0.352 0.520 0.361- 1 1.10 32 0.346 0.605 0.396- 1 1.10 33 0.382 0.605 0.590- 17 0.98 34 0.349 0.406 0.509- 2 1.10 35 0.342 0.431 0.622- 2 1.10 36 0.394 0.443 0.569- 2 1.10 37 0.491 0.496 0.391- 3 1.10 38 0.445 0.463 0.331- 3 1.10 39 0.449 0.451 0.449- 3 1.10 40 0.467 0.617 0.514- 19 0.97 41 0.469 0.621 0.314- 20 0.98 42 0.231 0.577 0.639- 9 1.49 43 0.204 0.560 0.487- 9 1.49 44 0.184 0.373 0.714- 10 1.49 45 0.223 0.475 0.766- 10 1.49 46 0.257 0.350 0.523- 11 1.49 47 0.176 0.342 0.544- 11 1.49 48 0.235 0.422 0.371- 26 1.02 49 0.180 0.431 0.385- 26 1.02 50 0.140 0.535 0.735- 27 1.02 51 0.113 0.471 0.686- 27 1.02 52 0.662 0.618 0.369- 4 1.10 53 0.628 0.637 0.276- 4 1.11 54 0.538 0.659 0.377- 21 0.99 55 0.629 0.515 0.505- 5 1.10 56 0.571 0.506 0.522- 5 1.10 57 0.598 0.582 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.731 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.786 0.372- 23 0.97 62 0.669 0.810 0.341- 24 0.97 63 0.533 0.447 0.218- 14 1.49 64 0.609 0.465 0.170- 14 1.49 65 0.569 0.264 0.375- 15 1.49 66 0.512 0.353 0.357- 15 1.49 67 0.657 0.352 0.413- 16 1.49 68 0.651 0.274 0.287- 16 1.49 69 0.702 0.433 0.295- 29 1.02 70 0.691 0.395 0.197- 29 1.02 71 0.503 0.295 0.186- 30 1.02 72 0.543 0.236 0.193- 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) 0.361875610 0.556248200 0.413277140 0.357528570 0.444383230 0.558646290 0.454769280 0.486875260 0.394185130 0.628942210 0.636434270 0.349731290 0.596904940 0.541958230 0.502020730 0.641448410 0.741972090 0.503427350 0.338589240 0.529596620 0.523967700 0.423522890 0.567061320 0.408860430 0.233207380 0.532328660 0.558246590 0.191041850 0.445949610 0.699848220 0.214059360 0.386535580 0.517361960 0.585856340 0.573915040 0.387126990 0.623299380 0.724908640 0.386204130 0.580223750 0.449027390 0.247123050 0.549104050 0.314628230 0.313535040 0.647263660 0.345617270 0.315338840 0.351735490 0.586343100 0.599975070 0.283591250 0.527712250 0.517027900 0.436466920 0.602070000 0.507719580 0.436559460 0.618420370 0.325748660 0.535575900 0.609552440 0.381714690 0.586624730 0.509429130 0.320030490 0.568446310 0.739747510 0.374663870 0.651156510 0.774217190 0.316396560 0.213495040 0.454233710 0.592394210 0.208000040 0.407961030 0.407017950 0.140615410 0.484998390 0.719917670 0.592718480 0.370967160 0.290110300 0.688369230 0.391713650 0.264251950 0.525082220 0.271454920 0.226726100 0.351860690 0.520499870 0.360955750 0.346243920 0.604602300 0.396262670 0.381604480 0.604776190 0.590351680 0.348810830 0.405812740 0.509323630 0.341823480 0.430593800 0.622366820 0.393869620 0.443178140 0.568629390 0.490857750 0.496468280 0.391022180 0.445180520 0.462585680 0.331177470 0.448648420 0.451293290 0.448673730 0.467214730 0.616679760 0.513950340 0.468531940 0.621276600 0.314396340 0.231458600 0.576543070 0.638504200 0.204326410 0.560479060 0.486591760 0.184326130 0.372870280 0.714126270 0.222582180 0.475151060 0.765873950 0.257370250 0.350048030 0.523175060 0.176486100 0.341851930 0.543926620 0.234992600 0.422391010 0.370840260 0.179960800 0.431124360 0.384702570 0.139835280 0.534585200 0.735018320 0.112566520 0.471257300 0.686433160 0.662358930 0.618090780 0.368511290 0.628207900 0.637223250 0.276055290 0.537816970 0.658603480 0.376769760 0.629024470 0.515387790 0.504696110 0.570815900 0.506406720 0.522347300 0.597828020 0.582470230 0.551624120 0.636189630 0.794744890 0.521604630 0.677041810 0.730575980 0.512805480 0.622472070 0.711417890 0.551186500 0.558018420 0.785611320 0.371816120 0.668982340 0.809984370 0.341498170 0.532569430 0.447143600 0.218386490 0.609429830 0.465114380 0.169602620 0.569063360 0.263961490 0.374804650 0.512360500 0.352632930 0.356856430 0.656561050 0.351668950 0.412849090 0.651048840 0.274189120 0.287283900 0.701544230 0.432607540 0.294532360 0.691314270 0.394782290 0.196878800 0.503027440 0.294874820 0.185727770 0.542621810 0.236116040 0.192816650 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) 0.36187561 0.55624820 0.41327714 0.35752857 0.44438323 0.55864629 0.45476928 0.48687526 0.39418513 0.62894221 0.63643427 0.34973129 0.59690494 0.54195823 0.50202073 0.64144841 0.74197209 0.50342735 0.33858924 0.52959662 0.52396770 0.42352289 0.56706132 0.40886043 0.23320738 0.53232866 0.55824659 0.19104185 0.44594961 0.69984822 0.21405936 0.38653558 0.51736196 0.58585634 0.57391504 0.38712699 0.62329938 0.72490864 0.38620413 0.58022375 0.44902739 0.24712305 0.54910405 0.31462823 0.31353504 0.64726366 0.34561727 0.31533884 0.35173549 0.58634310 0.59997507 0.28359125 0.52771225 0.51702790 0.43646692 0.60207000 0.50771958 0.43655946 0.61842037 0.32574866 0.53557590 0.60955244 0.38171469 0.58662473 0.50942913 0.32003049 0.56844631 0.73974751 0.37466387 0.65115651 0.77421719 0.31639656 0.21349504 0.45423371 0.59239421 0.20800004 0.40796103 0.40701795 0.14061541 0.48499839 0.71991767 0.59271848 0.37096716 0.29011030 0.68836923 0.39171365 0.26425195 0.52508222 0.27145492 0.22672610 0.35186069 0.52049987 0.36095575 0.34624392 0.60460230 0.39626267 0.38160448 0.60477619 0.59035168 0.34881083 0.40581274 0.50932363 0.34182348 0.43059380 0.62236682 0.39386962 0.44317814 0.56862939 0.49085775 0.49646828 0.39102218 0.44518052 0.46258568 0.33117747 0.44864842 0.45129329 0.44867373 0.46721473 0.61667976 0.51395034 0.46853194 0.62127660 0.31439634 0.23145860 0.57654307 0.63850420 0.20432641 0.56047906 0.48659176 0.18432613 0.37287028 0.71412627 0.22258218 0.47515106 0.76587395 0.25737025 0.35004803 0.52317506 0.17648610 0.34185193 0.54392662 0.23499260 0.42239101 0.37084026 0.17996080 0.43112436 0.38470257 0.13983528 0.53458520 0.73501832 0.11256652 0.47125730 0.68643316 0.66235893 0.61809078 0.36851129 0.62820790 0.63722325 0.27605529 0.53781697 0.65860348 0.37676976 0.62902447 0.51538779 0.50469611 0.57081590 0.50640672 0.52234730 0.59782802 0.58247023 0.55162412 0.63618963 0.79474489 0.52160463 0.67704181 0.73057598 0.51280548 0.62247207 0.71141789 0.55118650 0.55801842 0.78561132 0.37181612 0.66898234 0.80998437 0.34149817 0.53256943 0.44714360 0.21838649 0.60942983 0.46511438 0.16960262 0.56906336 0.26396149 0.37480465 0.51236050 0.35263293 0.35685643 0.65656105 0.35166895 0.41284909 0.65104884 0.27418912 0.28728390 0.70154423 0.43260754 0.29453236 0.69131427 0.39478229 0.19687880 0.50302744 0.29487482 0.18572777 0.54262181 0.23611604 0.19281665 position of ions in cartesian coordinates (Angst): 10.85626830 11.12496400 6.19915710 10.72585710 8.88766460 8.37969435 13.64307840 9.73750520 5.91277695 18.86826630 12.72868540 5.24596935 17.90714820 10.83916460 7.53031095 19.24345230 14.83944180 7.55141025 10.15767720 10.59193240 7.85951550 12.70568670 11.34122640 6.13290645 6.99622140 10.64657320 8.37369885 5.73125550 8.91899220 10.49772330 6.42178080 7.73071160 7.76042940 17.57569020 11.47830080 5.80690485 18.69898140 14.49817280 5.79306195 17.40671250 8.98054780 3.70684575 16.47312150 6.29256460 4.70302560 19.41790980 6.91234540 4.73008260 10.55206470 11.72686200 8.99962605 8.50773750 10.55424500 7.75541850 13.09400760 12.04140000 7.61579370 13.09678380 12.36840740 4.88622990 16.06727700 12.19104880 5.72572035 17.59874190 10.18858260 4.80045735 17.05338930 14.79495020 5.61995805 19.53469530 15.48434380 4.74594840 6.40485120 9.08467420 8.88591315 6.24000120 8.15922060 6.10526925 4.21846230 9.69996780 10.79876505 17.78155440 7.41934320 4.35165450 20.65107690 7.83427300 3.96377925 15.75246660 5.42909840 3.40089150 10.55582070 10.40999740 5.41433625 10.38731760 12.09204600 5.94394005 11.44813440 12.09552380 8.85527520 10.46432490 8.11625480 7.63985445 10.25470440 8.61187600 9.33550230 11.81608860 8.86356280 8.52944085 14.72573250 9.92936560 5.86533270 13.35541560 9.25171360 4.96766205 13.45945260 9.02586580 6.73010595 14.01644190 12.33359520 7.70925510 14.05595820 12.42553200 4.71594510 6.94375800 11.53086140 9.57756300 6.12979230 11.20958120 7.29887640 5.52978390 7.45740560 10.71189405 6.67746540 9.50302120 11.48810925 7.72110750 7.00096060 7.84762590 5.29458300 6.83703860 8.15889930 7.04977800 8.44782020 5.56260390 5.39882400 8.62248720 5.77053855 4.19505840 10.69170400 11.02527480 3.37699560 9.42514600 10.29649740 19.87076790 12.36181560 5.52766935 18.84623700 12.74446500 4.14082935 16.13450910 13.17206960 5.65154640 18.87073410 10.30775580 7.57044165 17.12447700 10.12813440 7.83520950 17.93484060 11.64940460 8.27436180 19.08568890 15.89489780 7.82406945 20.31125430 14.61151960 7.69208220 18.67416210 14.22835780 8.26779750 16.74055260 15.71222640 5.57724180 20.06947020 16.19968740 5.12247255 15.97708290 8.94287200 3.27579735 18.28289490 9.30228760 2.54403930 17.07190080 5.27922980 5.62206975 15.37081500 7.05265860 5.35284645 19.69683150 7.03337900 6.19273635 19.53146520 5.48378240 4.30925850 21.04632690 8.65215080 4.41798540 20.73942810 7.89564580 2.95318200 15.09082320 5.89749640 2.78591655 16.27865430 4.72232080 2.89224975 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2392 Maximum index for augmentation-charges 4250 (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) : 0.1510338E+04 (-0.4352706E+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 = 15769.64870598 -Hartree energ DENC = -21287.60580897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91823980 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02361508 eigenvalues EBANDS = -1041.49675989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.33794418 eV energy without entropy = 1510.31432910 energy(sigma->0) = 1510.33007248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255988E+04 (-0.1178370E+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 = 15769.64870598 -Hartree energ DENC = -21287.60580897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91823980 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02781914 eigenvalues EBANDS = -2297.48898422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.34992391 eV energy without entropy = 254.32210477 energy(sigma->0) = 254.34065086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6117104E+03 (-0.6075983E+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 = 15769.64870598 -Hartree energ DENC = -21287.60580897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91823980 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02658510 eigenvalues EBANDS = -2909.19810530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.36043121 eV energy without entropy = -357.38701631 energy(sigma->0) = -357.36929291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7591877E+02 (-0.7559163E+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 = 15769.64870598 -Hartree energ DENC = -21287.60580897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91823980 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03399727 eigenvalues EBANDS = -2985.12428531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27919905 eV energy without entropy = -433.31319632 energy(sigma->0) = -433.29053148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1750095E+01 (-0.1747298E+01) number of electron 183.9999956 magnetization augmentation part 8.2904729 magnetization Broyden mixing: rms(total) = 0.42619E+01 rms(broyden)= 0.42593E+01 rms(prec ) = 0.44215E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -21287.60580897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91823980 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03421237 eigenvalues EBANDS = -2986.87459531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02929394 eV energy without entropy = -435.06350632 energy(sigma->0) = -435.04069807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4584774E+02 (-0.1493750E+02) number of electron 183.9999960 magnetization augmentation part 6.4045407 magnetization Broyden mixing: rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 1.1516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -21713.34737039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.21811747 PAW double counting = 10129.18029496 -9983.68970055 entropy T*S EENTRO = 0.04393147 eigenvalues EBANDS = -2535.47723987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18155532 eV energy without entropy = -389.22548679 energy(sigma->0) = -389.19619915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3438947E+01 (-0.1260296E+01) number of electron 183.9999960 magnetization augmentation part 6.1090359 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01 rms(prec ) = 0.10645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -21853.52224893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41576383 PAW double counting = 15047.37882492 -14902.62070218 entropy T*S EENTRO = 0.05018331 eigenvalues EBANDS = -2399.33484063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74260811 eV energy without entropy = -385.79279142 energy(sigma->0) = -385.75933588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1409426E+01 (-0.2823672E+00) number of electron 183.9999960 magnetization augmentation part 6.2065186 magnetization Broyden mixing: rms(total) = 0.42756E+00 rms(broyden)= 0.42751E+00 rms(prec ) = 0.44607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4770 2.2834 1.0739 1.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -21923.74637309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.35005562 PAW double counting = 17248.66298994 -17104.12245680 entropy T*S EENTRO = 0.01556387 eigenvalues EBANDS = -2331.38337322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33318210 eV energy without entropy = -384.34874597 energy(sigma->0) = -384.33837006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5693480E+00 (-0.6624890E-01) number of electron 183.9999960 magnetization augmentation part 6.1767873 magnetization Broyden mixing: rms(total) = 0.95106E-01 rms(broyden)= 0.95029E-01 rms(prec ) = 0.11489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 2.2791 1.0208 1.0208 1.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22006.29153946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59000710 PAW double counting = 18951.43777810 -18807.20828960 entropy T*S EENTRO = 0.02346096 eigenvalues EBANDS = -2252.20566278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76383409 eV energy without entropy = -383.78729506 energy(sigma->0) = -383.77165441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.5744016E-01 (-0.1184894E-01) number of electron 183.9999960 magnetization augmentation part 6.1654187 magnetization Broyden mixing: rms(total) = 0.68019E-01 rms(broyden)= 0.67984E-01 rms(prec ) = 0.84333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 2.2357 1.4748 1.0806 1.0806 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22027.15011630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11826544 PAW double counting = 19003.85586622 -18859.57955105 entropy T*S EENTRO = 0.03038449 eigenvalues EBANDS = -2231.87165429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70639393 eV energy without entropy = -383.73677842 energy(sigma->0) = -383.71652209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2706619E-01 (-0.2138605E-02) number of electron 183.9999960 magnetization augmentation part 6.1645400 magnetization Broyden mixing: rms(total) = 0.42335E-01 rms(broyden)= 0.42322E-01 rms(prec ) = 0.58524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.0975 2.0975 0.9229 0.9229 1.1221 1.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22042.79411030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39387755 PAW double counting = 19002.35663245 -18858.01571077 entropy T*S EENTRO = 0.02909559 eigenvalues EBANDS = -2216.53952383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67932774 eV energy without entropy = -383.70842333 energy(sigma->0) = -383.68902627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1783117E-01 (-0.1329730E-02) number of electron 183.9999960 magnetization augmentation part 6.1637259 magnetization Broyden mixing: rms(total) = 0.27711E-01 rms(broyden)= 0.27672E-01 rms(prec ) = 0.41293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 2.6048 2.6048 1.0873 1.0873 0.8757 0.8746 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22060.78019788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70557794 PAW double counting = 18991.10963998 -18846.72408044 entropy T*S EENTRO = 0.03169910 eigenvalues EBANDS = -2198.89454685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66149657 eV energy without entropy = -383.69319567 energy(sigma->0) = -383.67206293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5302881E-02 (-0.4955318E-02) number of electron 183.9999960 magnetization augmentation part 6.1613819 magnetization Broyden mixing: rms(total) = 0.46303E-01 rms(broyden)= 0.46118E-01 rms(prec ) = 0.53712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 2.8679 2.5695 1.0236 1.0236 0.9291 1.0555 1.0555 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22078.48525011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98626908 PAW double counting = 18971.94667191 -18827.52245760 entropy T*S EENTRO = 0.03247481 eigenvalues EBANDS = -2181.50431335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65619369 eV energy without entropy = -383.68866849 energy(sigma->0) = -383.66701862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.3828862E-03 (-0.2852154E-02) number of electron 183.9999960 magnetization augmentation part 6.1584796 magnetization Broyden mixing: rms(total) = 0.15788E-01 rms(broyden)= 0.15604E-01 rms(prec ) = 0.23392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 3.1351 2.5387 1.1726 1.1726 1.0428 1.0428 0.7989 0.7989 0.3088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22085.18134479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08101985 PAW double counting = 18966.37328989 -18821.94575643 entropy T*S EENTRO = 0.03500095 eigenvalues EBANDS = -2174.90843185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65581080 eV energy without entropy = -383.69081175 energy(sigma->0) = -383.66747778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8876244E-02 (-0.4830523E-03) number of electron 183.9999960 magnetization augmentation part 6.1585586 magnetization Broyden mixing: rms(total) = 0.18365E-01 rms(broyden)= 0.18287E-01 rms(prec ) = 0.23988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 3.2447 2.5436 1.2338 1.2338 1.0607 1.0607 0.8022 0.8022 0.6857 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22093.85568149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14716228 PAW double counting = 18946.79525991 -18802.35770175 entropy T*S EENTRO = 0.04007866 eigenvalues EBANDS = -2166.32421623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66468704 eV energy without entropy = -383.70476570 energy(sigma->0) = -383.67804659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3080009E-02 (-0.4028022E-03) number of electron 183.9999960 magnetization augmentation part 6.1583676 magnetization Broyden mixing: rms(total) = 0.12445E-01 rms(broyden)= 0.12440E-01 rms(prec ) = 0.17864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 3.5186 2.4762 1.0649 1.0649 1.2030 1.2030 0.9781 0.9781 0.7584 0.7584 0.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22096.87800440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16576933 PAW double counting = 18942.27937346 -18797.84010417 entropy T*S EENTRO = 0.04093932 eigenvalues EBANDS = -2163.32615216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66776705 eV energy without entropy = -383.70870637 energy(sigma->0) = -383.68141349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6917804E-02 (-0.6762246E-03) number of electron 183.9999960 magnetization augmentation part 6.1584019 magnetization Broyden mixing: rms(total) = 0.22433E-01 rms(broyden)= 0.22373E-01 rms(prec ) = 0.25209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 3.9606 2.4556 2.0187 1.1232 1.1232 1.0300 1.0300 0.7968 0.7968 0.6501 0.6501 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22101.42348979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19571790 PAW double counting = 18942.61690865 -18798.17506257 entropy T*S EENTRO = 0.04013590 eigenvalues EBANDS = -2158.81930652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67468486 eV energy without entropy = -383.71482075 energy(sigma->0) = -383.68806349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4356529E-02 (-0.1959514E-03) number of electron 183.9999960 magnetization augmentation part 6.1585404 magnetization Broyden mixing: rms(total) = 0.85378E-02 rms(broyden)= 0.84857E-02 rms(prec ) = 0.11084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 4.7440 2.5998 2.2736 0.7845 0.7845 1.1392 1.0343 1.0343 0.9465 0.9465 0.7125 0.7125 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22105.59053579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22601583 PAW double counting = 18936.30088953 -18791.85713623 entropy T*S EENTRO = 0.04126480 eigenvalues EBANDS = -2154.68995110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67904138 eV energy without entropy = -383.72030618 energy(sigma->0) = -383.69279632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7837414E-02 (-0.2231780E-03) number of electron 183.9999960 magnetization augmentation part 6.1584801 magnetization Broyden mixing: rms(total) = 0.90431E-02 rms(broyden)= 0.90190E-02 rms(prec ) = 0.11050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 5.3520 2.6480 2.3979 0.7018 0.7018 1.1183 1.0572 1.0572 0.9788 0.9788 0.8893 0.8893 0.7191 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22109.50372267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23944531 PAW double counting = 18932.73704925 -18788.29216553 entropy T*S EENTRO = 0.04207576 eigenvalues EBANDS = -2150.79997250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68687880 eV energy without entropy = -383.72895455 energy(sigma->0) = -383.70090405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5790796E-02 (-0.2275760E-03) number of electron 183.9999960 magnetization augmentation part 6.1580136 magnetization Broyden mixing: rms(total) = 0.53244E-02 rms(broyden)= 0.52770E-02 rms(prec ) = 0.62806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 5.8400 2.7893 2.4563 1.3346 1.1342 1.1342 1.0254 1.0254 0.6848 0.6848 0.9143 0.9143 0.8035 0.7661 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22111.31149603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24201688 PAW double counting = 18936.18864858 -18791.74405014 entropy T*S EENTRO = 0.04216698 eigenvalues EBANDS = -2149.00036744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69266959 eV energy without entropy = -383.73483657 energy(sigma->0) = -383.70672525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6221995E-02 (-0.4909413E-04) number of electron 183.9999960 magnetization augmentation part 6.1578485 magnetization Broyden mixing: rms(total) = 0.46461E-02 rms(broyden)= 0.46400E-02 rms(prec ) = 0.53895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 6.9336 3.4372 2.4016 2.0635 0.6784 0.6784 1.0262 1.0262 1.1240 1.1240 0.8862 0.8862 0.9112 0.9112 0.7938 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22112.53183795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23552574 PAW double counting = 18940.54323940 -18796.09850088 entropy T*S EENTRO = 0.04275883 eigenvalues EBANDS = -2147.78048830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69889159 eV energy without entropy = -383.74165042 energy(sigma->0) = -383.71314453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4755217E-02 (-0.4312491E-04) number of electron 183.9999960 magnetization augmentation part 6.1578829 magnetization Broyden mixing: rms(total) = 0.18588E-02 rms(broyden)= 0.18347E-02 rms(prec ) = 0.23444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5900 7.3084 3.5610 2.3647 2.3647 0.6765 0.6765 1.0615 1.0615 1.1530 1.1530 1.0050 1.0050 0.8523 0.8523 0.8543 0.7643 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22113.48760160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22829491 PAW double counting = 18943.33759508 -18798.89220972 entropy T*S EENTRO = 0.04381631 eigenvalues EBANDS = -2146.82395335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70364681 eV energy without entropy = -383.74746312 energy(sigma->0) = -383.71825224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1595108E-02 (-0.1427604E-04) number of electron 183.9999960 magnetization augmentation part 6.1577699 magnetization Broyden mixing: rms(total) = 0.20295E-02 rms(broyden)= 0.20230E-02 rms(prec ) = 0.24165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5731 7.4546 3.7585 2.4588 2.4588 0.6786 0.6786 1.1765 1.1765 1.1115 1.1115 0.9708 0.9708 0.9975 0.8363 0.8363 0.3161 0.6615 0.6615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22113.72594897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22605228 PAW double counting = 18943.70238638 -18799.25656771 entropy T*S EENTRO = 0.04420635 eigenvalues EBANDS = -2146.58578182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70524191 eV energy without entropy = -383.74944826 energy(sigma->0) = -383.71997736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1029990E-02 (-0.6228250E-05) number of electron 183.9999960 magnetization augmentation part 6.1578296 magnetization Broyden mixing: rms(total) = 0.18188E-02 rms(broyden)= 0.18175E-02 rms(prec ) = 0.21330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6378 7.8317 4.2462 2.5842 2.5842 1.7002 1.2318 1.2318 0.9820 0.9820 0.6768 0.6768 0.9444 0.9444 0.9071 0.9071 0.8193 0.8193 0.7319 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22113.84440000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22380706 PAW double counting = 18943.38507465 -18798.93889938 entropy T*S EENTRO = 0.04464848 eigenvalues EBANDS = -2146.46691429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70627191 eV energy without entropy = -383.75092038 energy(sigma->0) = -383.72115473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.8482773E-03 (-0.6404488E-05) number of electron 183.9999960 magnetization augmentation part 6.1577474 magnetization Broyden mixing: rms(total) = 0.95836E-03 rms(broyden)= 0.94708E-03 rms(prec ) = 0.12542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6599 8.1869 4.8066 2.7613 2.5486 1.9397 0.6771 0.6771 1.0627 1.0627 0.9427 0.9427 1.0883 1.0699 1.0699 0.8402 0.8402 0.8181 0.8181 0.7283 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22114.05186889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22449495 PAW double counting = 18942.98027846 -18798.53436779 entropy T*S EENTRO = 0.04545605 eigenvalues EBANDS = -2146.26152454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70712018 eV energy without entropy = -383.75257623 energy(sigma->0) = -383.72227220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2367044E-03 (-0.6281585E-05) number of electron 183.9999960 magnetization augmentation part 6.1576900 magnetization Broyden mixing: rms(total) = 0.15303E-02 rms(broyden)= 0.15266E-02 rms(prec ) = 0.18461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6210 8.3274 4.9786 2.8282 2.4995 2.0467 0.6772 0.6772 1.1275 1.1275 0.9340 0.9340 1.1172 1.0552 1.0552 0.8360 0.8360 0.7878 0.7878 0.6644 0.3161 0.4281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22114.13046749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22402270 PAW double counting = 18942.77440430 -18798.32860677 entropy T*S EENTRO = 0.04603027 eigenvalues EBANDS = -2146.18315147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70735689 eV energy without entropy = -383.75338716 energy(sigma->0) = -383.72270031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.7389414E-04 (-0.1155525E-05) number of electron 183.9999960 magnetization augmentation part 6.1576918 magnetization Broyden mixing: rms(total) = 0.12400E-02 rms(broyden)= 0.12393E-02 rms(prec ) = 0.15489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5627 8.3034 4.9522 2.7872 2.5100 2.0754 1.1193 1.1193 0.6771 0.6771 1.1320 1.0612 1.0612 0.9187 0.9187 0.8351 0.8351 0.7752 0.7752 0.3161 0.6035 0.6035 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22114.18207265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22400802 PAW double counting = 18942.72182371 -18798.27603849 entropy T*S EENTRO = 0.04630585 eigenvalues EBANDS = -2146.13186880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70743078 eV energy without entropy = -383.75373663 energy(sigma->0) = -383.72286607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) : 0.3315175E-04 (-0.4616208E-06) number of electron 183.9999960 magnetization augmentation part 6.1576660 magnetization Broyden mixing: rms(total) = 0.13848E-02 rms(broyden)= 0.13847E-02 rms(prec ) = 0.16794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5839 8.2395 4.9081 1.8016 2.8723 2.4268 2.2670 0.6771 0.6771 1.1153 1.1153 1.1897 0.9390 0.9390 1.0104 1.0104 0.8520 0.8520 0.8139 0.8139 0.7211 0.3161 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22114.15522655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22409263 PAW double counting = 18942.78963744 -18798.34391401 entropy T*S EENTRO = 0.04612038 eigenvalues EBANDS = -2146.15851910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70739763 eV energy without entropy = -383.75351801 energy(sigma->0) = -383.72277109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.4338673E-04 (-0.1313988E-05) number of electron 183.9999960 magnetization augmentation part 6.1576428 magnetization Broyden mixing: rms(total) = 0.18899E-02 rms(broyden)= 0.18889E-02 rms(prec ) = 0.22031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7295 8.2218 6.0804 4.8418 2.8585 2.5321 2.1239 1.1513 1.1513 1.1960 0.9652 0.9652 0.6771 0.6771 0.9842 0.9842 0.8544 0.8544 0.8400 0.8400 0.3161 0.6705 0.6705 0.5254 0.5254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22114.08373793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22438486 PAW double counting = 18942.64753567 -18798.20184100 entropy T*S EENTRO = 0.04561060 eigenvalues EBANDS = -2146.22971802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70735424 eV energy without entropy = -383.75296484 energy(sigma->0) = -383.72255778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1243016E-03 (-0.9777953E-05) number of electron 183.9999960 magnetization augmentation part 6.1576294 magnetization Broyden mixing: rms(total) = 0.25675E-02 rms(broyden)= 0.25648E-02 rms(prec ) = 0.29329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6582 8.2252 5.9721 4.8418 2.8651 2.5279 2.1252 1.1497 1.1497 1.1955 0.9655 0.9655 0.6771 0.6771 0.9804 0.9804 0.8550 0.8550 0.8447 0.8447 0.6723 0.6723 0.3161 0.5250 0.5250 0.0470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22113.90048630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22354849 PAW double counting = 18942.52477526 -18798.07888120 entropy T*S EENTRO = 0.04445522 eigenvalues EBANDS = -2146.41105298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70722994 eV energy without entropy = -383.75168516 energy(sigma->0) = -383.72204835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2134544E-04 (-0.4549207E-05) number of electron 183.9999960 magnetization augmentation part 6.1576680 magnetization Broyden mixing: rms(total) = 0.27615E-02 rms(broyden)= 0.27612E-02 rms(prec ) = 0.31627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6060 8.2234 5.9987 4.8439 2.8621 2.5298 2.1205 1.1504 1.1504 1.1953 0.9659 0.9659 0.6771 0.6771 0.9787 0.9787 0.8560 0.8560 0.8454 0.8454 0.6728 0.6728 0.3161 0.5258 0.5258 0.1939 0.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22113.93429738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22380927 PAW double counting = 18942.53109712 -18798.08524235 entropy T*S EENTRO = 0.04467445 eigenvalues EBANDS = -2146.37770397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70725129 eV energy without entropy = -383.75192574 energy(sigma->0) = -383.72214277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.7508970E-06 (-0.1676981E-06) number of electron 183.9999960 magnetization augmentation part 6.1576680 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.64870598 -Hartree energ DENC = -22113.93430465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22380970 PAW double counting = 18942.53108083 -18798.08522605 entropy T*S EENTRO = 0.04467448 eigenvalues EBANDS = -2146.37769642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70725054 eV energy without entropy = -383.75192501 energy(sigma->0) = -383.72214203 -------------------------------------------------------------------------------------------------------- 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 -57.2392 2 -57.2571 3 -57.3273 4 -57.9801 5 -57.8772 6 -58.2920 7 -92.9044 8 -92.9357 9 -93.1453 10 -92.9593 11 -92.9338 12 -93.6040 13 -93.8699 14 -93.3927 15 -93.0082 16 -93.1316 17 -79.2004 18 -79.7097 19 -79.8862 20 -79.4981 21 -80.1124 22 -80.1338 23 -80.8257 24 -80.5483 25 -72.1137 26 -72.3267 27 -72.4811 28 -72.1610 29 -72.6398 30 -72.3653 31 -41.3406 32 -41.2576 33 -43.2879 34 -41.0784 35 -41.0410 36 -41.0951 37 -41.1377 38 -41.1423 39 -41.1475 40 -44.2046 41 -43.7252 42 -39.9167 43 -39.8251 44 -39.9821 45 -39.9713 46 -39.8953 47 -39.9545 48 -43.0322 49 -43.0524 50 -43.1577 51 -43.1750 52 -42.0704 53 -41.9955 54 -44.0092 55 -41.6694 56 -41.6261 57 -41.7142 58 -42.1076 59 -42.0766 60 -42.0551 61 -45.1294 62 -44.9687 63 -40.1407 64 -40.1153 65 -40.0842 66 -40.0476 67 -40.0682 68 -40.0675 69 -43.3811 70 -43.3455 71 -43.0893 72 -43.1042 E-fermi : -5.3307 XC(G=0): -1.0536 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3459 2.00000 2 -24.8207 2.00000 3 -24.6059 2.00000 4 -24.3825 2.00000 5 -24.0563 2.00000 6 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0.004 8.403 0.003 -0.008 -18.577 -0.007 0.005 0.006 -0.002 0.003 8.400 0.004 -0.007 -18.572 total augmentation occupancy for first ion, spin component: 1 7.253 -3.072 0.058 -0.173 -0.112 0.008 -0.027 -0.017 -3.072 1.326 -0.042 0.139 0.084 -0.004 0.015 0.010 0.058 -0.042 1.591 -0.001 0.001 0.139 0.005 -0.003 -0.173 0.139 -0.001 1.597 -0.007 0.005 0.129 0.003 -0.112 0.084 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 0.010 -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 4802.61344 5320.45567 5646.56719 1916.94277 944.26030 -2168.06226 Hartree 6555.87214 7397.06538 8161.49253 1645.14064 772.97627 -1987.17754 E(xc) -723.03624 -723.80009 -724.98057 0.70750 0.40374 -0.19191 Local -13292.86702-14694.55060-15844.23909 -3535.29401 -1690.20402 4159.98436 n-local -64.97761 -63.02497 -66.60740 0.58320 0.61261 0.59040 augment 8.19236 9.79795 13.56503 -1.44250 -1.08543 -0.17868 Kinetic 2689.92865 2730.08718 2789.80991 -26.44109 -26.69629 -4.89226 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.5115395 -11.2067404 -11.6296552 0.1964973 0.2671858 0.0720976 in kB -2.0492808 -1.9950206 -2.0703078 0.0349804 0.0475643 0.0128348 external PRESSURE = -2.0382031 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 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-.365E+01 0.506E+01 0.353E+01 0.571E-02 -.108E-01 -.841E-02 ----------------------------------------------------------------------------------------------- -.103E+03 -.632E+02 0.588E+01 -.426E-12 0.355E-12 0.263E-12 0.103E+03 0.631E+02 -.596E+01 -.266E+00 0.284E-01 0.738E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.85627 11.12496 6.19916 -0.015999 0.000795 -0.006738 10.72586 8.88766 8.37969 0.002432 0.007102 0.005301 13.64308 9.73751 5.91278 0.011768 -0.046668 0.003417 18.86827 12.72869 5.24597 0.000241 -0.002666 -0.010959 17.90715 10.83916 7.53031 -0.015046 0.008785 -0.008859 19.24345 14.83944 7.55141 -0.003748 -0.005740 -0.006475 10.15768 10.59193 7.85952 0.029986 0.005872 -0.009730 12.70569 11.34123 6.13291 0.080260 -0.020437 -0.017454 6.99622 10.64657 8.37370 -0.002561 0.021678 -0.007460 5.73126 8.91899 10.49772 0.016998 -0.014068 0.011713 6.42178 7.73071 7.76043 0.014467 -0.005314 -0.013459 17.57569 11.47830 5.80690 0.075614 -0.049124 0.002547 18.69898 14.49817 5.79306 0.013053 0.012589 0.006087 17.40671 8.98055 3.70685 -0.009632 -0.028709 -0.003903 16.47312 6.29256 4.70303 -0.014994 -0.021712 -0.042199 19.41791 6.91235 4.73008 -0.012258 -0.001683 0.008763 10.55206 11.72686 8.99963 -0.003693 -0.000082 -0.002730 8.50774 10.55425 7.75542 -0.006238 0.023568 -0.006617 13.09401 12.04140 7.61579 -0.008824 0.011567 0.028634 13.09678 12.36841 4.88623 -0.042660 0.056268 -0.018538 16.06728 12.19105 5.72572 0.001947 0.105814 -0.007478 17.59874 10.18858 4.80046 -0.005973 0.026972 0.010739 17.05339 14.79495 5.61996 -0.014076 -0.006921 0.002011 19.53470 15.48434 4.74595 -0.009770 -0.004979 -0.001116 6.40485 9.08467 8.88591 0.000186 0.001451 0.006043 6.24000 8.15922 6.10527 -0.004294 -0.010723 0.001425 4.21846 9.69997 10.79877 -0.006463 0.013250 0.001311 17.78155 7.41934 4.35165 0.011009 0.014818 -0.002242 20.65108 7.83427 3.96378 0.010793 0.016369 -0.011942 15.75247 5.42910 3.40089 0.013463 0.008521 0.015713 10.55582 10.41000 5.41434 0.007785 0.001744 0.003701 10.38732 12.09205 5.94394 0.009176 -0.010097 0.001036 11.44813 12.09552 8.85528 -0.004240 -0.007264 -0.001845 10.46432 8.11625 7.63985 -0.000258 -0.007838 -0.003931 10.25470 8.61188 9.33550 -0.005310 -0.005393 0.000877 11.81609 8.86356 8.52944 -0.010581 -0.003021 -0.002726 14.72573 9.92937 5.86533 -0.058571 -0.005635 0.007935 13.35542 9.25171 4.96766 -0.005990 -0.014194 0.008333 13.45945 9.02587 6.73011 -0.018648 -0.016230 0.007225 14.01644 12.33360 7.70926 -0.005683 -0.036538 -0.009661 14.05596 12.42553 4.71595 -0.023042 -0.095900 0.021241 6.94376 11.53086 9.57756 0.003084 0.002629 0.000577 6.12979 11.20958 7.29888 -0.003010 0.000922 0.001464 5.52978 7.45741 10.71189 0.004550 0.002520 -0.000812 6.67747 9.50302 11.48811 0.005694 0.002622 -0.002002 7.72111 7.00096 7.84763 -0.004180 0.000633 -0.000426 5.29458 6.83704 8.15890 -0.003161 0.007585 -0.001142 7.04978 8.44782 5.56260 0.005328 0.003749 -0.004899 5.39882 8.62249 5.77054 0.000302 0.007113 -0.002123 4.19506 10.69170 11.02527 0.002988 0.009976 0.002232 3.37700 9.42515 10.29650 -0.002038 -0.004644 -0.001254 19.87077 12.36182 5.52767 -0.019205 0.000963 -0.003189 18.84624 12.74446 4.14083 -0.005489 -0.000618 0.009597 16.13451 13.17207 5.65155 0.061211 0.028113 0.018477 18.87073 10.30776 7.57044 -0.009123 0.006658 0.002145 17.12448 10.12813 7.83521 -0.011873 0.004670 0.001933 17.93484 11.64940 8.27436 -0.007499 0.006918 0.004011 19.08569 15.89490 7.82407 -0.001500 0.002337 0.000851 20.31125 14.61152 7.69208 -0.002372 -0.002154 -0.000595 18.67416 14.22836 8.26780 -0.002864 -0.001763 0.001459 16.74055 15.71223 5.57724 -0.005174 -0.000580 0.000368 20.06947 16.19969 5.12247 -0.000950 0.001658 -0.001221 15.97708 8.94287 3.27580 0.004702 -0.000477 -0.000461 18.28289 9.30229 2.54404 0.000435 0.003838 0.002272 17.07190 5.27923 5.62207 0.002475 -0.003493 0.001166 15.37081 7.05266 5.35285 -0.008472 0.004351 0.005049 19.69683 7.03338 6.19274 0.002319 0.005499 0.002969 19.53147 5.48378 4.30926 0.006727 -0.000316 -0.003457 21.04633 8.65215 4.41799 0.003045 -0.002600 0.001425 20.73943 7.89565 2.95318 -0.007425 -0.002085 0.002317 15.09082 5.89750 2.78592 0.011699 -0.012877 0.006304 16.27865 4.72232 2.89225 -0.010847 0.012625 -0.001022 ----------------------------------------------------------------------------------- total drift: 0.040083 0.016440 -0.012256 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7072505356 eV energy without entropy= -383.7519250130 energy(sigma->0) = -383.72214203 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.195 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.667 0.957 0.332 1.956 8 0.673 0.960 0.316 1.949 9 0.673 0.965 0.275 1.914 10 0.679 0.981 0.236 1.896 11 0.679 0.981 0.236 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.948 14 0.672 0.965 0.278 1.915 15 0.678 0.982 0.237 1.898 16 0.679 0.979 0.239 1.897 17 1.245 2.947 0.011 4.202 18 1.233 2.979 0.004 4.217 19 1.243 2.945 0.010 4.199 20 1.246 2.942 0.011 4.199 21 1.244 2.946 0.010 4.200 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.961 2.240 0.014 3.216 27 0.965 2.230 0.014 3.208 28 0.974 2.198 0.006 3.178 29 0.960 2.244 0.014 3.217 30 0.963 2.239 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 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 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 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 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 330.668 User time (sec): 325.251 System time (sec): 5.417 Elapsed time (sec): 330.857 Maximum memory used (kb): 2841904. Average memory used (kb): N/A Minor page faults: 256470 Major page faults: 0 Voluntary context switches: 3957