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 00:21:14 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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.599 0.547 0.502- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.422 0.562 0.409- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.231 0.527 0.559- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.649 0.350 0.315- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.350 0.582 0.600- 33 0.98 7 1.66 18 0.282 0.523 0.517- 9 1.64 7 1.65 19 0.435 0.597 0.508- 40 0.97 8 1.68 20 0.435 0.614 0.326- 41 0.98 8 1.66 21 0.537 0.614 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 14 1.64 12 1.64 23 0.570 0.744 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.450 0.593- 9 1.74 10 1.75 11 1.76 26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72 27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 16 1.76 15 1.76 29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72 30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.344 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.492 0.391- 3 1.10 38 0.443 0.458 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.612 0.514- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.50 43 0.202 0.556 0.487- 9 1.49 44 0.182 0.368 0.715- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.524- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.426 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.10 54 0.540 0.663 0.376- 21 0.99 55 0.631 0.520 0.504- 5 1.10 56 0.573 0.511 0.522- 5 1.10 57 0.600 0.587 0.551- 5 1.10 58 0.638 0.800 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.49 66 0.514 0.357 0.356- 15 1.49 67 0.658 0.356 0.412- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.703 0.437 0.294- 29 1.02 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.300 0.185- 30 1.02 72 0.544 0.241 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) 0.360026810 0.551466550 0.413626340 0.355664000 0.439599090 0.559059400 0.452899940 0.482010500 0.394606130 0.630814960 0.641148850 0.349314440 0.598767180 0.546725470 0.501603670 0.643338000 0.746723730 0.502990930 0.336620490 0.524810200 0.524389920 0.421658610 0.562311590 0.409304410 0.231244720 0.527413010 0.558658190 0.189169150 0.441226630 0.700149610 0.212147560 0.381907580 0.517740890 0.587741230 0.578725870 0.386794950 0.625140430 0.729713420 0.385835520 0.582087750 0.453936740 0.246586980 0.550977740 0.319483490 0.313352520 0.649197060 0.350370080 0.315005740 0.349876610 0.581589100 0.600340160 0.281810240 0.522993630 0.517318050 0.434594000 0.597274690 0.508168690 0.434674950 0.613690140 0.326137820 0.537450560 0.614400900 0.381258930 0.588462790 0.514137880 0.319565430 0.570327440 0.744499000 0.374284410 0.653006580 0.778998650 0.315999210 0.211653330 0.449512120 0.592818650 0.206124000 0.403143720 0.407372480 0.138743940 0.480219030 0.720392210 0.594574290 0.375701130 0.289661980 0.690240020 0.396564550 0.263822960 0.527006970 0.276238110 0.226252550 0.349990860 0.515724250 0.361365390 0.344388260 0.599793860 0.396658370 0.379722700 0.599981430 0.590757820 0.346917000 0.401035930 0.509704210 0.339917900 0.425811910 0.622742800 0.391979260 0.438391440 0.569020990 0.488954050 0.491665100 0.391476910 0.443293230 0.457763810 0.331611120 0.446733540 0.446472110 0.449129580 0.465336840 0.611847390 0.514345890 0.466657780 0.616332920 0.314914880 0.229606240 0.571809540 0.638869900 0.202456470 0.555744000 0.486955370 0.182475340 0.368094810 0.714521890 0.220716860 0.470392840 0.766299070 0.255474260 0.345261670 0.523532900 0.174595570 0.337114640 0.544325120 0.233107060 0.417654650 0.371243190 0.178095070 0.426392040 0.385103700 0.137966710 0.529818220 0.735397690 0.110706510 0.466478910 0.686840560 0.664207390 0.622863550 0.368101130 0.630075580 0.641994930 0.275692620 0.539766060 0.663462870 0.376420850 0.630884010 0.520180020 0.504349450 0.572666550 0.511201220 0.521971870 0.599686060 0.587264480 0.551217870 0.638073280 0.799508760 0.521210210 0.678933310 0.735338220 0.512406440 0.624351700 0.716190360 0.550784740 0.559899230 0.790357370 0.371432280 0.670857300 0.814751060 0.341091730 0.534455080 0.451880810 0.217985240 0.611318030 0.469883700 0.169198980 0.570942810 0.268710190 0.374368710 0.514223070 0.357385290 0.356455370 0.658442800 0.356475380 0.412481590 0.652954770 0.278972850 0.286862810 0.703463550 0.437397320 0.294165930 0.693193120 0.399543730 0.196448010 0.504901210 0.299592790 0.185321030 0.544494550 0.240864420 0.192354230 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) 0.36002681 0.55146655 0.41362634 0.35566400 0.43959909 0.55905940 0.45289994 0.48201050 0.39460613 0.63081496 0.64114885 0.34931444 0.59876718 0.54672547 0.50160367 0.64333800 0.74672373 0.50299093 0.33662049 0.52481020 0.52438992 0.42165861 0.56231159 0.40930441 0.23124472 0.52741301 0.55865819 0.18916915 0.44122663 0.70014961 0.21214756 0.38190758 0.51774089 0.58774123 0.57872587 0.38679495 0.62514043 0.72971342 0.38583552 0.58208775 0.45393674 0.24658698 0.55097774 0.31948349 0.31335252 0.64919706 0.35037008 0.31500574 0.34987661 0.58158910 0.60034016 0.28181024 0.52299363 0.51731805 0.43459400 0.59727469 0.50816869 0.43467495 0.61369014 0.32613782 0.53745056 0.61440090 0.38125893 0.58846279 0.51413788 0.31956543 0.57032744 0.74449900 0.37428441 0.65300658 0.77899865 0.31599921 0.21165333 0.44951212 0.59281865 0.20612400 0.40314372 0.40737248 0.13874394 0.48021903 0.72039221 0.59457429 0.37570113 0.28966198 0.69024002 0.39656455 0.26382296 0.52700697 0.27623811 0.22625255 0.34999086 0.51572425 0.36136539 0.34438826 0.59979386 0.39665837 0.37972270 0.59998143 0.59075782 0.34691700 0.40103593 0.50970421 0.33991790 0.42581191 0.62274280 0.39197926 0.43839144 0.56902099 0.48895405 0.49166510 0.39147691 0.44329323 0.45776381 0.33161112 0.44673354 0.44647211 0.44912958 0.46533684 0.61184739 0.51434589 0.46665778 0.61633292 0.31491488 0.22960624 0.57180954 0.63886990 0.20245647 0.55574400 0.48695537 0.18247534 0.36809481 0.71452189 0.22071686 0.47039284 0.76629907 0.25547426 0.34526167 0.52353290 0.17459557 0.33711464 0.54432512 0.23310706 0.41765465 0.37124319 0.17809507 0.42639204 0.38510370 0.13796671 0.52981822 0.73539769 0.11070651 0.46647891 0.68684056 0.66420739 0.62286355 0.36810113 0.63007558 0.64199493 0.27569262 0.53976606 0.66346287 0.37642085 0.63088401 0.52018002 0.50434945 0.57266655 0.51120122 0.52197187 0.59968606 0.58726448 0.55121787 0.63807328 0.79950876 0.52121021 0.67893331 0.73533822 0.51240644 0.62435170 0.71619036 0.55078474 0.55989923 0.79035737 0.37143228 0.67085730 0.81475106 0.34109173 0.53445508 0.45188081 0.21798524 0.61131803 0.46988370 0.16919898 0.57094281 0.26871019 0.37436871 0.51422307 0.35738529 0.35645537 0.65844280 0.35647538 0.41248159 0.65295477 0.27897285 0.28686281 0.70346355 0.43739732 0.29416593 0.69319312 0.39954373 0.19644801 0.50490121 0.29959279 0.18532103 0.54449455 0.24086442 0.19235423 position of ions in cartesian coordinates (Angst): 10.80080430 11.02933100 6.20439510 10.66992000 8.79198180 8.38589100 13.58699820 9.64021000 5.91909195 18.92444880 12.82297700 5.23971660 17.96301540 10.93450940 7.52405505 19.30014000 14.93447460 7.54486395 10.09861470 10.49620400 7.86584880 12.64975830 11.24623180 6.13956615 6.93734160 10.54826020 8.37987285 5.67507450 8.82453260 10.50224415 6.36442680 7.63815160 7.76611335 17.63223690 11.57451740 5.80192425 18.75421290 14.59426840 5.78753280 17.46263250 9.07873480 3.69880470 16.52933220 6.38966980 4.70028780 19.47591180 7.00740160 4.72508610 10.49629830 11.63178200 9.00510240 8.45430720 10.45987260 7.75977075 13.03782000 11.94549380 7.62253035 13.04024850 12.27380280 4.89206730 16.12351680 12.28801800 5.71888395 17.65388370 10.28275760 4.79348145 17.10982320 14.88998000 5.61426615 19.59019740 15.57997300 4.73998815 6.34959990 8.99024240 8.89227975 6.18372000 8.06287440 6.11058720 4.16231820 9.60438060 10.80588315 17.83722870 7.51402260 4.34492970 20.70720060 7.93129100 3.95734440 15.81020910 5.52476220 3.39378825 10.49972580 10.31448500 5.42048085 10.33164780 11.99587720 5.94987555 11.39168100 11.99962860 8.86136730 10.40751000 8.02071860 7.64556315 10.19753700 8.51623820 9.34114200 11.75937780 8.76782880 8.53531485 14.66862150 9.83330200 5.87215365 13.29879690 9.15527620 4.97416680 13.40200620 8.92944220 6.73694370 13.96010520 12.23694780 7.71518835 13.99973340 12.32665840 4.72372320 6.88818720 11.43619080 9.58304850 6.07369410 11.11488000 7.30433055 5.47426020 7.36189620 10.71782835 6.62150580 9.40785680 11.49448605 7.66422780 6.90523340 7.85299350 5.23786710 6.74229280 8.16487680 6.99321180 8.35309300 5.56864785 5.34285210 8.52784080 5.77655550 4.13900130 10.59636440 11.03096535 3.32119530 9.32957820 10.30260840 19.92622170 12.45727100 5.52151695 18.90226740 12.83989860 4.13538930 16.19298180 13.26925740 5.64631275 18.92652030 10.40360040 7.56524175 17.17999650 10.22402440 7.82957805 17.99058180 11.74528960 8.26826805 19.14219840 15.99017520 7.81815315 20.36799930 14.70676440 7.68609660 18.73055100 14.32380720 8.26177110 16.79697690 15.80714740 5.57148420 20.12571900 16.29502120 5.11637595 16.03365240 9.03761620 3.26977860 18.33954090 9.39767400 2.53798470 17.12828430 5.37420380 5.61553065 15.42669210 7.14770580 5.34683055 19.75328400 7.12950760 6.18722385 19.58864310 5.57945700 4.30294215 21.10390650 8.74794640 4.41248895 20.79579360 7.99087460 2.94672015 15.14703630 5.99185580 2.77981545 16.33483650 4.81728840 2.88531345 -------------------------------------------------------------------------------------------------------- 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 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2383 Maximum index for augmentation-charges 4259 (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) : 0.1509805E+04 (-0.4352184E+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 = 15584.59199454 -Hartree energ DENC = -21102.77636565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84901297 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00143853 eigenvalues EBANDS = -1041.70808156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.80507395 eV energy without entropy = 1509.80651248 energy(sigma->0) = 1509.80555346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255411E+04 (-0.1178421E+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 = 15584.59199454 -Hartree energ DENC = -21102.77636565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84901297 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03392701 eigenvalues EBANDS = -2297.15404784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.39447321 eV energy without entropy = 254.36054620 energy(sigma->0) = 254.38316421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087837E+03 (-0.6047193E+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 = 15584.59199454 -Hartree energ DENC = -21102.77636565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84901297 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01868542 eigenvalues EBANDS = -2905.92255326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.38927380 eV energy without entropy = -354.40795921 energy(sigma->0) = -354.39550227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7882599E+02 (-0.7849821E+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 = 15584.59199454 -Hartree energ DENC = -21102.77636565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84901297 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03341937 eigenvalues EBANDS = -2984.76327715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21526374 eV energy without entropy = -433.24868311 energy(sigma->0) = -433.22640353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1859982E+01 (-0.1856867E+01) number of electron 183.9999931 magnetization augmentation part 8.2883848 magnetization Broyden mixing: rms(total) = 0.42603E+01 rms(broyden)= 0.42577E+01 rms(prec ) = 0.44199E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21102.77636565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84901297 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03366984 eigenvalues EBANDS = -2986.62350988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07524599 eV energy without entropy = -435.10891583 energy(sigma->0) = -435.08646927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4587217E+02 (-0.1489594E+02) number of electron 183.9999948 magnetization augmentation part 6.4044712 magnetization Broyden mixing: rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21528.79281272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16427401 PAW double counting = 10126.56119303 -9981.06723514 entropy T*S EENTRO = 0.04266301 eigenvalues EBANDS = -2534.94486008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20307777 eV energy without entropy = -389.24574078 energy(sigma->0) = -389.21729877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3455445E+01 (-0.1250768E+01) number of electron 183.9999951 magnetization augmentation part 6.1089873 magnetization Broyden mixing: rms(total) = 0.10374E+01 rms(broyden)= 0.10372E+01 rms(prec ) = 0.10621E+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 = 15584.59199454 -Hartree energ DENC = -21668.76296457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37146876 PAW double counting = 15046.03402772 -14901.27194249 entropy T*S EENTRO = 0.04667160 eigenvalues EBANDS = -2398.99859381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74763266 eV energy without entropy = -385.79430426 energy(sigma->0) = -385.76318986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1414241E+01 (-0.2070280E+00) number of electron 183.9999949 magnetization augmentation part 6.2052164 magnetization Broyden mixing: rms(total) = 0.42997E+00 rms(broyden)= 0.42987E+00 rms(prec ) = 0.45024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.2578 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21740.52973529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33309319 PAW double counting = 17256.52135646 -17111.97906501 entropy T*S EENTRO = 0.05249284 eigenvalues EBANDS = -2329.56523432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33339200 eV energy without entropy = -384.38588484 energy(sigma->0) = -384.35088962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5253501E+00 (-0.2135210E+00) number of electron 183.9999950 magnetization augmentation part 6.1788758 magnetization Broyden mixing: rms(total) = 0.12436E+00 rms(broyden)= 0.12414E+00 rms(prec ) = 0.14251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 2.3282 1.0644 1.0644 0.7707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21819.90774752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44805691 PAW double counting = 18894.90855093 -18750.66666479 entropy T*S EENTRO = 0.02404987 eigenvalues EBANDS = -2253.44798739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.80804186 eV energy without entropy = -383.83209173 energy(sigma->0) = -383.81605848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.7324103E-01 (-0.1379919E-01) number of electron 183.9999951 magnetization augmentation part 6.1659215 magnetization Broyden mixing: rms(total) = 0.85104E-01 rms(broyden)= 0.85079E-01 rms(prec ) = 0.10136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 2.2540 1.3432 1.0342 1.0342 0.8737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21838.21964096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02565927 PAW double counting = 19019.12644389 -18874.86987303 entropy T*S EENTRO = 0.02502535 eigenvalues EBANDS = -2235.65611547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73480083 eV energy without entropy = -383.75982618 energy(sigma->0) = -383.74314261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3465132E-01 (-0.1134377E-01) number of electron 183.9999951 magnetization augmentation part 6.1660166 magnetization Broyden mixing: rms(total) = 0.62757E-01 rms(broyden)= 0.62639E-01 rms(prec ) = 0.77441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 2.1983 1.5437 1.0586 1.0586 0.7809 0.7809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21854.90958382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28361796 PAW double counting = 18994.11878739 -18849.78276943 entropy T*S EENTRO = 0.03077481 eigenvalues EBANDS = -2219.27467656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70014951 eV energy without entropy = -383.73092432 energy(sigma->0) = -383.71040778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.1003635E-01 (-0.9659232E-02) number of electron 183.9999951 magnetization augmentation part 6.1642131 magnetization Broyden mixing: rms(total) = 0.54258E-01 rms(broyden)= 0.54051E-01 rms(prec ) = 0.67107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2113 2.1261 2.1261 1.0993 1.0993 0.7994 0.7994 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21864.48411746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46098632 PAW double counting = 18987.90525463 -18843.54687744 entropy T*S EENTRO = 0.03536157 eigenvalues EBANDS = -2209.89442091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69011316 eV energy without entropy = -383.72547473 energy(sigma->0) = -383.70190035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1596066E-01 (-0.1568026E-02) number of electron 183.9999951 magnetization augmentation part 6.1628603 magnetization Broyden mixing: rms(total) = 0.33467E-01 rms(broyden)= 0.33433E-01 rms(prec ) = 0.46309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 2.4162 2.4162 1.1577 1.1577 0.9882 0.7816 0.7816 0.4641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21876.87265596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67532917 PAW double counting = 18981.93662616 -18837.54704924 entropy T*S EENTRO = 0.04008420 eigenvalues EBANDS = -2197.74018696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67415250 eV energy without entropy = -383.71423670 energy(sigma->0) = -383.68751390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.1611585E-02 (-0.1118801E-01) number of electron 183.9999950 magnetization augmentation part 6.1597648 magnetization Broyden mixing: rms(total) = 0.86942E-01 rms(broyden)= 0.86704E-01 rms(prec ) = 0.97257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2228 2.5275 2.5275 1.1663 1.1663 1.0799 1.0799 0.6199 0.5037 0.3344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21892.06343815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90476819 PAW double counting = 18969.30497869 -18824.89014998 entropy T*S EENTRO = 0.04021002 eigenvalues EBANDS = -2182.80583298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67576408 eV energy without entropy = -383.71597410 energy(sigma->0) = -383.68916742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.7234569E-02 (-0.9737791E-02) number of electron 183.9999951 magnetization augmentation part 6.1587915 magnetization Broyden mixing: rms(total) = 0.28124E-01 rms(broyden)= 0.27752E-01 rms(prec ) = 0.34846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 3.0414 2.5843 1.2638 1.2638 1.0769 1.0769 0.9541 0.5142 0.5142 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21898.92901270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00366077 PAW double counting = 18963.03464104 -18818.60939508 entropy T*S EENTRO = 0.03970613 eigenvalues EBANDS = -2176.04182980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66852951 eV energy without entropy = -383.70823564 energy(sigma->0) = -383.68176489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8998454E-02 (-0.3418539E-02) number of electron 183.9999950 magnetization augmentation part 6.1584874 magnetization Broyden mixing: rms(total) = 0.49862E-01 rms(broyden)= 0.49774E-01 rms(prec ) = 0.56412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 3.3821 2.5493 1.3211 1.3211 1.0614 1.0614 1.0431 0.8325 0.5456 0.5456 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21908.55126383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09854011 PAW double counting = 18949.64005392 -18805.20015788 entropy T*S EENTRO = 0.04036238 eigenvalues EBANDS = -2166.53876281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67752797 eV energy without entropy = -383.71789035 energy(sigma->0) = -383.69098210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4608479E-02 (-0.1532509E-02) number of electron 183.9999951 magnetization augmentation part 6.1578163 magnetization Broyden mixing: rms(total) = 0.14182E-01 rms(broyden)= 0.13883E-01 rms(prec ) = 0.17381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 3.6148 2.4907 1.2255 1.2255 1.2460 1.2460 0.9472 0.9308 0.9308 0.5528 0.5528 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21914.32992511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14905561 PAW double counting = 18938.30204019 -18793.85918692 entropy T*S EENTRO = 0.04184854 eigenvalues EBANDS = -2160.81966888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68213645 eV energy without entropy = -383.72398498 energy(sigma->0) = -383.69608596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8938553E-02 (-0.2229515E-03) number of electron 183.9999951 magnetization augmentation part 6.1577867 magnetization Broyden mixing: rms(total) = 0.15122E-01 rms(broyden)= 0.15109E-01 rms(prec ) = 0.18132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 3.8614 2.4737 1.7517 1.7517 1.2951 1.0919 1.0919 0.9370 0.9370 0.8521 0.5556 0.5556 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21918.17741182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16728390 PAW double counting = 18935.70090525 -18791.25599786 entropy T*S EENTRO = 0.04174586 eigenvalues EBANDS = -2157.00130046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69107500 eV energy without entropy = -383.73282086 energy(sigma->0) = -383.70499029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1032995E-01 (-0.1420137E-03) number of electron 183.9999951 magnetization augmentation part 6.1578220 magnetization Broyden mixing: rms(total) = 0.64807E-02 rms(broyden)= 0.64230E-02 rms(prec ) = 0.82237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 5.0514 2.6291 2.3295 1.4554 1.4554 1.0915 1.0915 0.9450 0.9450 0.9860 0.7319 0.5586 0.5586 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21923.05274295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18820537 PAW double counting = 18933.18504140 -18788.73862285 entropy T*S EENTRO = 0.04379976 eigenvalues EBANDS = -2152.16078581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70140495 eV energy without entropy = -383.74520471 energy(sigma->0) = -383.71600487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7188424E-02 (-0.1503294E-03) number of electron 183.9999951 magnetization augmentation part 6.1574903 magnetization Broyden mixing: rms(total) = 0.51798E-02 rms(broyden)= 0.51554E-02 rms(prec ) = 0.61135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 5.9038 2.7143 2.4228 1.3312 1.3312 1.2784 1.0656 1.0656 0.9950 0.9950 0.7976 0.7976 0.5595 0.5595 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21926.86452843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20186530 PAW double counting = 18930.12006669 -18785.67288604 entropy T*S EENTRO = 0.04524635 eigenvalues EBANDS = -2148.37205737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70859337 eV energy without entropy = -383.75383972 energy(sigma->0) = -383.72367549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3051452E-02 (-0.5600063E-04) number of electron 183.9999951 magnetization augmentation part 6.1576436 magnetization Broyden mixing: rms(total) = 0.63763E-02 rms(broyden)= 0.63681E-02 rms(prec ) = 0.72441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4598 6.2099 2.8366 2.4687 1.3526 1.3526 1.2294 1.1515 1.1515 1.0111 1.0111 0.7659 0.7659 0.6645 0.5561 0.5561 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21927.94596416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20238197 PAW double counting = 18930.38415651 -18785.93628722 entropy T*S EENTRO = 0.04641727 eigenvalues EBANDS = -2147.29604932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71164482 eV energy without entropy = -383.75806209 energy(sigma->0) = -383.72711725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2365955E-02 (-0.1085313E-04) number of electron 183.9999951 magnetization augmentation part 6.1574924 magnetization Broyden mixing: rms(total) = 0.53142E-02 rms(broyden)= 0.53126E-02 rms(prec ) = 0.61540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 6.5110 3.1246 2.4363 1.6488 1.6488 1.1767 1.1092 1.1092 1.0296 1.0296 0.9566 0.9566 0.7357 0.7357 0.5589 0.5589 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21928.49181017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20164144 PAW double counting = 18933.53621905 -18789.08843866 entropy T*S EENTRO = 0.04715416 eigenvalues EBANDS = -2146.75247673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71401078 eV energy without entropy = -383.76116494 energy(sigma->0) = -383.72972883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2998205E-02 (-0.3025474E-04) number of electron 183.9999951 magnetization augmentation part 6.1574999 magnetization Broyden mixing: rms(total) = 0.32621E-02 rms(broyden)= 0.32476E-02 rms(prec ) = 0.40461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 6.5492 3.0838 2.3933 0.9879 1.6542 1.6542 1.3002 1.1457 1.1457 1.0019 1.0019 0.8856 0.8856 0.8853 0.7350 0.5587 0.5587 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21929.14879621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19745479 PAW double counting = 18937.04803057 -18792.60011368 entropy T*S EENTRO = 0.04903668 eigenvalues EBANDS = -2146.09632126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71700898 eV energy without entropy = -383.76604566 energy(sigma->0) = -383.73335454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4132492E-03 (-0.1019910E-04) number of electron 183.9999951 magnetization augmentation part 6.1574301 magnetization Broyden mixing: rms(total) = 0.29705E-02 rms(broyden)= 0.29687E-02 rms(prec ) = 0.36691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 6.6600 3.0613 1.4310 2.3732 1.6385 1.6385 1.4203 1.0256 1.0256 1.1278 1.1278 0.8865 0.8865 0.8567 0.7473 0.5588 0.5588 0.2732 0.4482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21929.04579849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19733755 PAW double counting = 18936.46754583 -18792.01925394 entropy T*S EENTRO = 0.04794614 eigenvalues EBANDS = -2146.19807296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71659573 eV energy without entropy = -383.76454188 energy(sigma->0) = -383.73257778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2392822E-03 (-0.5207090E-05) number of electron 183.9999951 magnetization augmentation part 6.1575067 magnetization Broyden mixing: rms(total) = 0.28266E-02 rms(broyden)= 0.28261E-02 rms(prec ) = 0.34724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 6.7139 2.7506 3.0609 2.4396 1.6148 1.6148 1.2178 1.2178 1.1698 1.0652 1.0652 0.9406 0.9406 0.7945 0.7945 0.5587 0.5587 0.7532 0.7335 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21929.04699659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19631820 PAW double counting = 18936.16453208 -18791.71568940 entropy T*S EENTRO = 0.04751967 eigenvalues EBANDS = -2146.19621911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71683502 eV energy without entropy = -383.76435468 energy(sigma->0) = -383.73267491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.2144436E-03 (-0.1494289E-04) number of electron 183.9999951 magnetization augmentation part 6.1574371 magnetization Broyden mixing: rms(total) = 0.30444E-02 rms(broyden)= 0.30396E-02 rms(prec ) = 0.35783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6260 7.1569 4.1989 3.4815 2.2805 1.8899 1.8899 1.2082 1.2082 1.2660 1.0563 1.0563 0.9262 0.9262 0.9762 0.9762 0.5587 0.5587 0.7802 0.7802 0.6969 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21928.88862239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19603056 PAW double counting = 18936.35417180 -18791.90498930 entropy T*S EENTRO = 0.04591186 eigenvalues EBANDS = -2146.35325212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71704946 eV energy without entropy = -383.76296132 energy(sigma->0) = -383.73235341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.1450738E-02 (-0.6617867E-04) number of electron 183.9999951 magnetization augmentation part 6.1573850 magnetization Broyden mixing: rms(total) = 0.42307E-02 rms(broyden)= 0.42239E-02 rms(prec ) = 0.45573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5507 7.1614 4.0554 3.4865 2.2830 1.8886 1.8886 1.2209 1.2209 1.2603 1.0572 1.0572 0.9102 0.9102 0.9811 0.9811 0.5587 0.5587 0.7781 0.7781 0.6955 0.2732 0.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21928.71765330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18947638 PAW double counting = 18936.43656963 -18791.98629911 entropy T*S EENTRO = 0.04356699 eigenvalues EBANDS = -2146.51786092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71850020 eV energy without entropy = -383.76206719 energy(sigma->0) = -383.73302253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4302603E-04 (-0.2555832E-04) number of electron 183.9999951 magnetization augmentation part 6.1574962 magnetization Broyden mixing: rms(total) = 0.55859E-02 rms(broyden)= 0.55852E-02 rms(prec ) = 0.59148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4874 7.1542 4.0443 3.4915 2.2961 1.8779 1.8779 1.1992 1.1992 1.2532 1.0632 1.0632 0.9138 0.9138 0.9838 0.9838 0.5587 0.5587 0.7779 0.7779 0.6974 0.2732 0.1873 0.0640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21928.74488832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18963882 PAW double counting = 18936.54782902 -18792.09758993 entropy T*S EENTRO = 0.04371925 eigenvalues EBANDS = -2146.49095220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71854322 eV energy without entropy = -383.76226248 energy(sigma->0) = -383.73311631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.3332623E-05 (-0.3686790E-06) number of electron 183.9999951 magnetization augmentation part 6.1574962 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.59199454 -Hartree energ DENC = -21928.74556674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18966180 PAW double counting = 18936.56970538 -18792.11947333 entropy T*S EENTRO = 0.04372421 eigenvalues EBANDS = -2146.49029134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71853989 eV energy without entropy = -383.76226410 energy(sigma->0) = -383.73311463 -------------------------------------------------------------------------------------------------------- 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 -57.2460 2 -57.2658 3 -57.3773 4 -57.9662 5 -57.8747 6 -58.2849 7 -92.8991 8 -92.9568 9 -93.1563 10 -92.9598 11 -92.9311 12 -93.5870 13 -93.8602 14 -93.3924 15 -93.0149 16 -93.1436 17 -79.2138 18 -79.7141 19 -79.9125 20 -79.5259 21 -80.0555 22 -80.1255 23 -80.8167 24 -80.5379 25 -72.1095 26 -72.3174 27 -72.4710 28 -72.1586 29 -72.6585 30 -72.3637 31 -41.3466 32 -41.2618 33 -43.3029 34 -41.0778 35 -41.0418 36 -41.1024 37 -41.2005 38 -41.1858 39 -41.1864 40 -44.2276 41 -43.7454 42 -39.9130 43 -39.8333 44 -39.9746 45 -39.9601 46 -39.8743 47 -39.9416 48 -43.0319 49 -43.0449 50 -43.1564 51 -43.1692 52 -42.0666 53 -41.9903 54 -43.9411 55 -41.6706 56 -41.6298 57 -41.7084 58 -42.0980 59 -42.0702 60 -42.0467 61 -45.1257 62 -44.9597 63 -40.1533 64 -40.1312 65 -40.0998 66 -40.0782 67 -40.0865 68 -40.0819 69 -43.3940 70 -43.3592 71 -43.0941 72 -43.1130 E-fermi : -5.3311 XC(G=0): -1.0909 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3386 2.00000 2 -24.8054 2.00000 3 -24.5582 2.00000 4 -24.4093 2.00000 5 -24.0313 2.00000 6 -23.9822 2.00000 7 -23.7967 2.00000 8 -23.4415 2.00000 9 -20.8183 2.00000 10 -20.6474 2.00000 11 -20.5228 2.00000 12 -20.4663 2.00000 13 -19.7940 2.00000 14 -19.6887 2.00000 15 -17.5748 2.00000 16 -17.1034 2.00000 17 -16.8027 2.00000 18 -16.7001 2.00000 19 -16.3236 2.00000 20 -16.0032 2.00000 21 -14.1251 2.00000 22 -13.7319 2.00000 23 -13.5244 2.00000 24 -13.0073 2.00000 25 -12.8964 2.00000 26 -12.8806 2.00000 27 -12.7528 2.00000 28 -12.5795 2.00000 29 -12.2340 2.00000 30 -12.0385 2.00000 31 -11.7970 2.00000 32 -11.7571 2.00000 33 -11.5922 2.00000 34 -11.5188 2.00000 35 -11.4846 2.00000 36 -11.4457 2.00000 37 -10.8917 2.00000 38 -10.5272 2.00000 39 -10.4817 2.00000 40 -10.3432 2.00000 41 -10.1353 2.00000 42 -10.0134 2.00000 43 -9.8451 2.00000 44 -9.7895 2.00000 45 -9.7336 2.00000 46 -9.7265 2.00000 47 -9.6536 2.00000 48 -9.6002 2.00000 49 -9.4783 2.00000 50 -9.4527 2.00000 51 -9.3703 2.00000 52 -9.2471 2.00000 53 -9.1514 2.00000 54 -9.1150 2.00000 55 -9.0263 2.00000 56 -8.9446 2.00000 57 -8.8400 2.00000 58 -8.7755 2.00000 59 -8.7701 2.00000 60 -8.5608 2.00000 61 -8.5368 2.00000 62 -8.4959 2.00000 63 -8.3739 2.00000 64 -8.2726 2.00000 65 -8.2393 2.00000 66 -8.1913 2.00000 67 -8.0686 2.00000 68 -7.8797 2.00000 69 -7.8451 2.00000 70 -7.7167 2.00000 71 -7.5645 2.00000 72 -7.5265 2.00000 73 -7.4741 2.00000 74 -7.4256 2.00000 75 -7.3869 2.00000 76 -7.2464 2.00000 77 -7.1762 2.00000 78 -7.1589 2.00000 79 -7.0157 2.00000 80 -6.9511 2.00000 81 -6.7801 2.00000 82 -6.6039 2.00000 83 -6.4984 2.00000 84 -6.4168 2.00000 85 -6.2794 2.00000 86 -6.2416 2.00000 87 -6.1947 2.00000 88 -5.7779 2.00699 89 -5.7418 2.01339 90 -5.5314 2.05058 91 -5.5146 2.02865 92 -5.4657 1.90039 93 -1.0464 -0.00000 94 -0.5854 -0.00000 95 -0.4360 -0.00000 96 -0.3549 -0.00000 97 -0.3222 -0.00000 98 -0.1999 -0.00000 99 -0.1132 -0.00000 100 0.0981 0.00000 101 0.1256 0.00000 102 0.1656 0.00000 103 0.2222 0.00000 104 0.2622 0.00000 105 0.3231 0.00000 106 0.3459 0.00000 107 0.4102 0.00000 108 0.4452 0.00000 109 0.4932 0.00000 110 0.5189 0.00000 111 0.5475 0.00000 112 0.5795 0.00000 113 0.5860 0.00000 114 0.6125 0.00000 115 0.6650 0.00000 116 0.6980 0.00000 117 0.7090 0.00000 118 0.7386 0.00000 119 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-0.027 -0.017 -3.077 1.329 -0.043 0.142 0.083 -0.004 0.015 0.009 0.059 -0.043 1.592 -0.001 0.001 0.139 0.005 -0.003 -0.177 0.142 -0.001 1.596 -0.006 0.005 0.129 0.003 -0.110 0.083 0.001 -0.006 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 4829.76702 5207.86306 5546.94943 1999.13752 930.93590 -2156.51173 Hartree 6591.07638 7282.25693 8056.09459 1725.40274 760.14709 -1976.38583 E(xc) -723.03839 -723.76748 -724.94329 0.69830 0.41166 -0.19263 Local -13355.04809-14467.25359-15639.14754 -3697.63767 -1664.03176 4137.68374 n-local -64.96713 -63.16038 -66.70327 0.67904 0.50949 0.57750 augment 8.17224 9.82867 13.57828 -1.44465 -1.08408 -0.18216 Kinetic 2689.60025 2730.12329 2789.77593 -26.68358 -26.72612 -4.89144 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.6749794 -11.3467639 -11.6331253 0.1517023 0.1621738 0.0974640 in kB -2.0783764 -2.0199475 -2.0709255 0.0270060 0.0288701 0.0173505 external PRESSURE = -2.0564165 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 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-.853E-13 -.568E-13 0.104E+03 0.621E+02 -.616E+01 -.135E+00 -.159E+00 -.118E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.80080 11.02933 6.20440 -0.017691 -0.012383 0.041265 10.66992 8.79198 8.38589 -0.037037 0.011384 -0.010837 13.58700 9.64021 5.91909 -0.030602 0.023984 0.015919 18.92445 12.82298 5.23972 -0.016413 0.035176 0.016770 17.96302 10.93451 7.52406 -0.011783 0.010774 0.018047 19.30014 14.93447 7.54486 -0.003477 0.007986 0.013448 10.09861 10.49620 7.86585 0.171299 0.016298 -0.010632 12.64976 11.24623 6.13957 0.008878 -0.028878 -0.015604 6.93734 10.54826 8.37987 0.158406 0.121168 -0.060126 5.67507 8.82453 10.50224 0.024276 -0.031901 0.073719 6.36443 7.63815 7.76611 0.031229 -0.081041 0.005168 17.63224 11.57452 5.80192 -0.019047 -0.063356 -0.060431 18.75421 14.59427 5.78753 0.019621 -0.031266 -0.011388 17.46263 9.07873 3.69880 0.006208 -0.127960 0.014537 16.52933 6.38967 4.70029 -0.021690 -0.068422 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18.90227 12.83990 4.13539 -0.006599 -0.002619 -0.013063 16.19298 13.26926 5.64631 0.008841 -0.000527 0.004252 18.92652 10.40360 7.56524 -0.003442 -0.000791 0.003546 17.18000 10.22402 7.82958 -0.007140 0.003813 -0.000491 17.99058 11.74529 8.26827 -0.007694 -0.002342 -0.007159 19.14220 15.99018 7.81815 0.001193 -0.007204 -0.002255 20.36800 14.70676 7.68610 -0.001842 -0.002070 -0.003883 18.73055 14.32381 8.26177 0.001297 0.001064 -0.004222 16.79698 15.80715 5.57148 -0.007483 0.003384 0.000357 20.12572 16.29502 5.11638 -0.004520 -0.002153 -0.002394 16.03365 9.03762 3.26978 -0.015077 0.002751 -0.012481 18.33954 9.39767 2.53798 0.012004 0.010982 -0.022606 17.12828 5.37420 5.61553 0.004150 -0.008262 0.017511 15.42669 7.14771 5.34683 -0.029817 0.015548 0.022578 19.75328 7.12951 6.18722 0.008105 0.004808 0.013186 19.58864 5.57946 4.30294 0.013199 -0.003330 -0.000018 21.10391 8.74795 4.41249 0.003707 -0.004612 -0.007798 20.79579 7.99087 2.94672 -0.002748 0.003114 0.007030 15.14704 5.99186 2.77982 -0.003705 -0.001018 -0.005512 16.33484 4.81729 2.88531 0.010211 -0.005087 -0.009647 ----------------------------------------------------------------------------------- total drift: -0.026270 -0.015034 -0.016661 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7185398918 eV energy without entropy= -383.7622641001 energy(sigma->0) = -383.73311463 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.195 4 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.192 7 0.666 0.958 0.334 1.959 8 0.673 0.960 0.316 1.949 9 0.673 0.964 0.274 1.911 10 0.679 0.981 0.236 1.896 11 0.679 0.981 0.237 1.897 12 0.664 0.955 0.333 1.952 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.278 1.916 15 0.678 0.982 0.236 1.897 16 0.679 0.979 0.238 1.896 17 1.245 2.949 0.011 4.204 18 1.233 2.980 0.004 4.217 19 1.244 2.946 0.010 4.199 20 1.246 2.941 0.011 4.198 21 1.244 2.945 0.010 4.199 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 4.199 25 0.976 2.189 0.006 3.171 26 0.961 2.240 0.014 3.215 27 0.964 2.230 0.014 3.209 28 0.974 2.196 0.006 3.175 29 0.959 2.244 0.014 3.217 30 0.963 2.236 0.014 3.212 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 0.156 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 0.162 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 0.152 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 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 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 0.165 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 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 315.069 User time (sec): 310.538 System time (sec): 4.531 Elapsed time (sec): 315.371 Maximum memory used (kb): 2868676. Average memory used (kb): N/A Minor page faults: 236254 Major page faults: 0 Voluntary context switches: 4391