vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:49:40 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.642 0.477- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.548 0.584 0.489- 56 1.10 55 1.10 57 1.12 12 1.85 6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.473 0.366- 44 1.51 45 1.51 27 1.72 25 1.74 11 0.381 0.420 0.496- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.603 0.578 0.432- 22 1.65 21 1.67 5 1.85 4 1.86 13 0.637 0.727 0.431- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.565 0.322 0.354- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.596 0.585 0.322- 54 0.98 12 1.67 22 0.620 0.501 0.453- 12 1.65 14 1.65 23 0.632 0.716 0.321- 61 0.97 13 1.68 24 0.684 0.769 0.447- 62 0.97 13 1.66 25 0.400 0.474 0.412- 10 1.74 9 1.75 11 1.76 26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73 27 0.469 0.556 0.362- 51 1.02 50 1.02 10 1.72 28 0.584 0.371 0.443- 14 1.73 16 1.76 15 1.76 29 0.595 0.387 0.636- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.395- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.166- 17 0.98 34 0.268 0.372 0.353- 2 1.10 35 0.305 0.376 0.261- 2 1.10 36 0.247 0.378 0.243- 2 1.10 37 0.117 0.461 0.187- 3 1.10 38 0.128 0.437 0.300- 3 1.10 39 0.166 0.415 0.214- 3 1.10 40 0.181 0.583 0.118- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.366 0.597 0.432- 9 1.49 44 0.480 0.424 0.422- 10 1.51 45 0.457 0.451 0.269- 10 1.51 46 0.349 0.371 0.455- 11 1.49 47 0.421 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.625- 26 1.02 50 0.497 0.566 0.327- 27 1.02 51 0.470 0.578 0.424- 27 1.02 52 0.635 0.641 0.549- 4 1.10 53 0.676 0.623 0.464- 4 1.10 54 0.609 0.626 0.297- 21 0.98 55 0.547 0.576 0.562- 5 1.10 56 0.532 0.540 0.457- 5 1.10 57 0.530 0.631 0.470- 5 1.12 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.549- 6 1.10 60 0.557 0.753 0.461- 6 1.10 61 0.640 0.753 0.283- 23 0.97 62 0.684 0.803 0.492- 24 0.97 63 0.641 0.419 0.328- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.275- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.542 0.299 0.561- 16 1.49 69 0.601 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.624 0.271 0.273- 30 1.02 72 0.609 0.222 0.358- 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) 0.221376170 0.525730280 0.336206420 0.273343280 0.395517100 0.287438480 0.143149570 0.454517970 0.237451550 0.641691030 0.641569240 0.476546870 0.547905670 0.583712370 0.488626080 0.588934970 0.777096430 0.476248470 0.275270570 0.488727050 0.294365760 0.174749350 0.534210810 0.255231780 0.366340590 0.538175890 0.369976780 0.453567010 0.472796310 0.365775800 0.380660550 0.420021360 0.495609650 0.602531580 0.577759690 0.432107430 0.636859720 0.727436250 0.431269020 0.629833180 0.422985650 0.424779400 0.564678170 0.322104300 0.354453780 0.559645950 0.367933510 0.549700510 0.287843980 0.521576990 0.196419650 0.314882280 0.509414040 0.365467960 0.199212120 0.560307140 0.161025700 0.139332010 0.595208810 0.282302170 0.596021650 0.585099560 0.322276640 0.620008770 0.501310950 0.452573110 0.632356510 0.715843910 0.321005880 0.684272490 0.768744880 0.447010810 0.400187750 0.473970230 0.411526310 0.351760430 0.458597700 0.581091410 0.468526170 0.555990370 0.362162380 0.584317820 0.371497800 0.443457230 0.595106250 0.386800260 0.636198520 0.599676200 0.259286690 0.316910390 0.209763290 0.497128210 0.394667160 0.229265100 0.576551780 0.360302520 0.262373430 0.541946260 0.165741300 0.268158150 0.372471080 0.353252430 0.305055450 0.376438900 0.260658230 0.246558950 0.378487820 0.242692790 0.116622470 0.460749950 0.187412740 0.127592450 0.436831970 0.299652740 0.165505250 0.414634270 0.213869980 0.180616980 0.583187540 0.117725850 0.110930490 0.582799610 0.308328740 0.382816780 0.557773080 0.280203110 0.365738610 0.596827330 0.431673050 0.479770200 0.423866390 0.421518060 0.457239140 0.451434290 0.269357610 0.349427670 0.371133050 0.454916580 0.420660910 0.386599900 0.534062030 0.320253050 0.475205670 0.569371210 0.367933570 0.489210740 0.624603240 0.497001540 0.566024380 0.327259870 0.469804120 0.577513930 0.423672210 0.635025070 0.641489160 0.548918820 0.675601070 0.622622470 0.464484570 0.608706160 0.626439180 0.297429560 0.546849620 0.576205820 0.561537400 0.531801600 0.540446010 0.456755410 0.530052430 0.630687730 0.470266410 0.588168460 0.827523290 0.446875990 0.590953040 0.782741490 0.549182770 0.556808960 0.753104110 0.461119090 0.640135360 0.753294930 0.283017730 0.684462020 0.803422150 0.491912520 0.641175710 0.418571300 0.328174220 0.668987530 0.403210860 0.479958490 0.523024310 0.290216360 0.387543820 0.556580110 0.365111140 0.275204070 0.522730870 0.417526640 0.557280090 0.542420430 0.298597240 0.561351250 0.601349910 0.435491520 0.651613490 0.622097840 0.357656200 0.649919770 0.624343150 0.270577510 0.272924040 0.609274810 0.221608160 0.358181250 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) 0.22137617 0.52573028 0.33620642 0.27334328 0.39551710 0.28743848 0.14314957 0.45451797 0.23745155 0.64169103 0.64156924 0.47654687 0.54790567 0.58371237 0.48862608 0.58893497 0.77709643 0.47624847 0.27527057 0.48872705 0.29436576 0.17474935 0.53421081 0.25523178 0.36634059 0.53817589 0.36997678 0.45356701 0.47279631 0.36577580 0.38066055 0.42002136 0.49560965 0.60253158 0.57775969 0.43210743 0.63685972 0.72743625 0.43126902 0.62983318 0.42298565 0.42477940 0.56467817 0.32210430 0.35445378 0.55964595 0.36793351 0.54970051 0.28784398 0.52157699 0.19641965 0.31488228 0.50941404 0.36546796 0.19921212 0.56030714 0.16102570 0.13933201 0.59520881 0.28230217 0.59602165 0.58509956 0.32227664 0.62000877 0.50131095 0.45257311 0.63235651 0.71584391 0.32100588 0.68427249 0.76874488 0.44701081 0.40018775 0.47397023 0.41152631 0.35176043 0.45859770 0.58109141 0.46852617 0.55599037 0.36216238 0.58431782 0.37149780 0.44345723 0.59510625 0.38680026 0.63619852 0.59967620 0.25928669 0.31691039 0.20976329 0.49712821 0.39466716 0.22926510 0.57655178 0.36030252 0.26237343 0.54194626 0.16574130 0.26815815 0.37247108 0.35325243 0.30505545 0.37643890 0.26065823 0.24655895 0.37848782 0.24269279 0.11662247 0.46074995 0.18741274 0.12759245 0.43683197 0.29965274 0.16550525 0.41463427 0.21386998 0.18061698 0.58318754 0.11772585 0.11093049 0.58279961 0.30832874 0.38281678 0.55777308 0.28020311 0.36573861 0.59682733 0.43167305 0.47977020 0.42386639 0.42151806 0.45723914 0.45143429 0.26935761 0.34942767 0.37113305 0.45491658 0.42066091 0.38659990 0.53406203 0.32025305 0.47520567 0.56937121 0.36793357 0.48921074 0.62460324 0.49700154 0.56602438 0.32725987 0.46980412 0.57751393 0.42367221 0.63502507 0.64148916 0.54891882 0.67560107 0.62262247 0.46448457 0.60870616 0.62643918 0.29742956 0.54684962 0.57620582 0.56153740 0.53180160 0.54044601 0.45675541 0.53005243 0.63068773 0.47026641 0.58816846 0.82752329 0.44687599 0.59095304 0.78274149 0.54918277 0.55680896 0.75310411 0.46111909 0.64013536 0.75329493 0.28301773 0.68446202 0.80342215 0.49191252 0.64117571 0.41857130 0.32817422 0.66898753 0.40321086 0.47995849 0.52302431 0.29021636 0.38754382 0.55658011 0.36511114 0.27520407 0.52273087 0.41752664 0.55728009 0.54242043 0.29859724 0.56135125 0.60134991 0.43549152 0.65161349 0.62209784 0.35765620 0.64991977 0.62434315 0.27057751 0.27292404 0.60927481 0.22160816 0.35818125 position of ions in cartesian coordinates (Angst): 6.64128510 10.51460560 5.04309630 8.20029840 7.91034200 4.31157720 4.29448710 9.09035940 3.56177325 19.25073090 12.83138480 7.14820305 16.43717010 11.67424740 7.32939120 17.66804910 15.54192860 7.14372705 8.25811710 9.77454100 4.41548640 5.24248050 10.68421620 3.82847670 10.99021770 10.76351780 5.54965170 13.60701030 9.45592620 5.48663700 11.41981650 8.40042720 7.43414475 18.07594740 11.55519380 6.48161145 19.10579160 14.54872500 6.46903530 18.89499540 8.45971300 6.37169100 16.94034510 6.44208600 5.31680670 16.78937850 7.35867020 8.24550765 8.63531940 10.43153980 2.94629475 9.44646840 10.18828080 5.48201940 5.97636360 11.20614280 2.41538550 4.17996030 11.90417620 4.23453255 17.88064950 11.70199120 4.83414960 18.60026310 10.02621900 6.78859665 18.97069530 14.31687820 4.81508820 20.52817470 15.37489760 6.70516215 12.00563250 9.47940460 6.17289465 10.55281290 9.17195400 8.71637115 14.05578510 11.11980740 5.43243570 17.52953460 7.42995600 6.65185845 17.85318750 7.73600520 9.54297780 17.99028600 5.18573380 4.75365585 6.29289870 9.94256420 5.92000740 6.87795300 11.53103560 5.40453780 7.87120290 10.83892520 2.48611950 8.04474450 7.44942160 5.29878645 9.15166350 7.52877800 3.90987345 7.39676850 7.56975640 3.64039185 3.49867410 9.21499900 2.81119110 3.82777350 8.73663940 4.49479110 4.96515750 8.29268540 3.20804970 5.41850940 11.66375080 1.76588775 3.32791470 11.65599220 4.62493110 11.48450340 11.15546160 4.20304665 10.97215830 11.93654660 6.47509575 14.39310600 8.47732780 6.32277090 13.71717420 9.02868580 4.04036415 10.48283010 7.42266100 6.82374870 12.61982730 7.73199800 8.01093045 9.60759150 9.50411340 8.54056815 11.03800710 9.78421480 9.36904860 14.91004620 11.32048760 4.90889805 14.09412360 11.55027860 6.35508315 19.05075210 12.82978320 8.23378230 20.26803210 12.45244940 6.96726855 18.26118480 12.52878360 4.46144340 16.40548860 11.52411640 8.42306100 15.95404800 10.80892020 6.85133115 15.90157290 12.61375460 7.05399615 17.64505380 16.55046580 6.70313985 17.72859120 15.65482980 8.23774155 16.70426880 15.06208220 6.91678635 19.20406080 15.06589860 4.24526595 20.53386060 16.06844300 7.37868780 19.23527130 8.37142600 4.92261330 20.06962590 8.06421720 7.19937735 15.69072930 5.80432720 5.81315730 16.69740330 7.30222280 4.12806105 15.68192610 8.35053280 8.35920135 16.27261290 5.97194480 8.42026875 18.04049730 8.70983040 9.77420235 18.66293520 7.15312400 9.74879655 18.73029450 5.41155020 4.09386060 18.27824430 4.43216320 5.37271875 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1433 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450308E+04 (-0.4424156E+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 = 15313.23325934 -Hartree energ DENC = -20829.47351860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39264250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01543922 eigenvalues EBANDS = -1103.67854687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.30834933 eV energy without entropy = 1450.32378855 energy(sigma->0) = 1450.31349574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221596E+04 (-0.1146092E+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 = 15313.23325934 -Hartree energ DENC = -20829.47351860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39264250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04898315 eigenvalues EBANDS = -2325.33938764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.71193093 eV energy without entropy = 228.66294778 energy(sigma->0) = 228.69560321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5892001E+03 (-0.5855855E+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 = 15313.23325934 -Hartree energ DENC = -20829.47351860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39264250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02584757 eigenvalues EBANDS = -2914.51635970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.48817671 eV energy without entropy = -360.51402428 energy(sigma->0) = -360.49679257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7218089E+02 (-0.7189498E+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 = 15313.23325934 -Hartree energ DENC = -20829.47351860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39264250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03283738 eigenvalues EBANDS = -2986.70423508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.66906228 eV energy without entropy = -432.70189966 energy(sigma->0) = -432.68000807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1649783E+01 (-0.1647067E+01) number of electron 184.0000063 magnetization augmentation part 8.2728973 magnetization Broyden mixing: rms(total) = 0.42592E+01 rms(broyden)= 0.42568E+01 rms(prec ) = 0.44186E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -20829.47351860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.39264250 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03316185 eigenvalues EBANDS = -2988.35434282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.31884555 eV energy without entropy = -434.35200740 energy(sigma->0) = -434.32989950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4567922E+02 (-0.1476043E+02) number of electron 184.0000057 magnetization augmentation part 6.3807631 magnetization Broyden mixing: rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01 rms(prec ) = 0.21166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21256.99740382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.57516049 PAW double counting = 10130.42719665 -9984.92864001 entropy T*S EENTRO = 0.03669464 eigenvalues EBANDS = -2535.22759492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.63962203 eV energy without entropy = -388.67631667 energy(sigma->0) = -388.65185357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3425139E+01 (-0.1297734E+01) number of electron 184.0000057 magnetization augmentation part 6.0920267 magnetization Broyden mixing: rms(total) = 0.10390E+01 rms(broyden)= 0.10387E+01 rms(prec ) = 0.10639E+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 = 15313.23325934 -Hartree energ DENC = -21399.68171596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.70523582 PAW double counting = 15039.88073955 -14895.10590989 entropy T*S EENTRO = 0.02073690 eigenvalues EBANDS = -2396.50853410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.21448273 eV energy without entropy = -385.23521963 energy(sigma->0) = -385.22139503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1462244E+01 (-0.1853719E+00) number of electron 184.0000057 magnetization augmentation part 6.1853675 magnetization Broyden mixing: rms(total) = 0.43011E+00 rms(broyden)= 0.43005E+00 rms(prec ) = 0.44997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.2593 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21473.99469208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.67197939 PAW double counting = 17281.90414173 -17137.34300866 entropy T*S EENTRO = 0.04943358 eigenvalues EBANDS = -2324.51505807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.75223918 eV energy without entropy = -383.80167276 energy(sigma->0) = -383.76871704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5224007E+00 (-0.1564110E+00) number of electron 184.0000057 magnetization augmentation part 6.1617353 magnetization Broyden mixing: rms(total) = 0.11065E+00 rms(broyden)= 0.11049E+00 rms(prec ) = 0.13079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 2.3327 1.0679 1.0679 0.8169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21557.13093520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.71327025 PAW double counting = 18932.98299403 -18788.71786180 entropy T*S EENTRO = 0.02585541 eigenvalues EBANDS = -2244.57812611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22983848 eV energy without entropy = -383.25569390 energy(sigma->0) = -383.23845695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7376441E-01 (-0.1346115E-01) number of electron 184.0000056 magnetization augmentation part 6.1499188 magnetization Broyden mixing: rms(total) = 0.89318E-01 rms(broyden)= 0.89285E-01 rms(prec ) = 0.10613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 2.2844 1.2106 0.9228 0.9640 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21577.69013450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32603901 PAW double counting = 19052.09886905 -18907.82076475 entropy T*S EENTRO = 0.04045467 eigenvalues EBANDS = -2224.58550249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15607407 eV energy without entropy = -383.19652875 energy(sigma->0) = -383.16955897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4280179E-01 (-0.1035654E-01) number of electron 184.0000056 magnetization augmentation part 6.1489326 magnetization Broyden mixing: rms(total) = 0.66443E-01 rms(broyden)= 0.66349E-01 rms(prec ) = 0.81159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 2.2165 1.4739 1.0211 1.0211 0.8121 0.8121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21591.39605766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52263120 PAW double counting = 19033.36491090 -18889.02805644 entropy T*S EENTRO = 0.05270359 eigenvalues EBANDS = -2211.10436881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11327229 eV energy without entropy = -383.16597588 energy(sigma->0) = -383.13084015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1693230E-01 (-0.3215377E-02) number of electron 184.0000056 magnetization augmentation part 6.1453518 magnetization Broyden mixing: rms(total) = 0.47756E-01 rms(broyden)= 0.47695E-01 rms(prec ) = 0.62133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2236 2.1535 2.1535 1.0888 1.0888 0.7142 0.7142 0.6521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21603.45072210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72715685 PAW double counting = 19023.19815516 -18878.82783806 entropy T*S EENTRO = 0.04980283 eigenvalues EBANDS = -2199.26785962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09633999 eV energy without entropy = -383.14614283 energy(sigma->0) = -383.11294094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1519081E-01 (-0.1115385E-02) number of electron 184.0000056 magnetization augmentation part 6.1445522 magnetization Broyden mixing: rms(total) = 0.38664E-01 rms(broyden)= 0.38635E-01 rms(prec ) = 0.50407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 2.4226 2.4226 1.0882 1.0882 0.8739 0.8739 0.6623 0.6279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21617.96946416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95851597 PAW double counting = 19015.09422311 -18870.68591498 entropy T*S EENTRO = 0.05010405 eigenvalues EBANDS = -2185.00357811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08114918 eV energy without entropy = -383.13125323 energy(sigma->0) = -383.09785053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2620703E-02 (-0.2422330E-02) number of electron 184.0000056 magnetization augmentation part 6.1439114 magnetization Broyden mixing: rms(total) = 0.38089E-01 rms(broyden)= 0.37955E-01 rms(prec ) = 0.47720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 2.6891 2.6891 1.1053 1.1053 0.9720 0.8089 0.8089 0.5051 0.5051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21631.24580224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15284542 PAW double counting = 19005.12139310 -18860.68995606 entropy T*S EENTRO = 0.05490178 eigenvalues EBANDS = -2171.94687542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07852848 eV energy without entropy = -383.13343026 energy(sigma->0) = -383.09682907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2637782E-02 (-0.1276433E-02) number of electron 184.0000056 magnetization augmentation part 6.1412273 magnetization Broyden mixing: rms(total) = 0.23360E-01 rms(broyden)= 0.23258E-01 rms(prec ) = 0.30053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 2.7896 2.6815 1.1314 1.1314 0.9097 0.7109 0.7109 0.7413 0.7413 0.4477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21642.44400024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31302303 PAW double counting = 18997.20633406 -18852.75793899 entropy T*S EENTRO = 0.05127020 eigenvalues EBANDS = -2160.91954369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07589070 eV energy without entropy = -383.12716089 energy(sigma->0) = -383.09298076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6508878E-02 (-0.8417233E-03) number of electron 184.0000056 magnetization augmentation part 6.1410040 magnetization Broyden mixing: rms(total) = 0.20465E-01 rms(broyden)= 0.20398E-01 rms(prec ) = 0.26123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 3.5048 2.5001 1.5327 1.1253 1.1253 0.8299 0.8299 0.7586 0.5647 0.5647 0.4206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21648.57948807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36615430 PAW double counting = 18985.37953198 -18840.92806072 entropy T*S EENTRO = 0.05254055 eigenvalues EBANDS = -2154.84804256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08239957 eV energy without entropy = -383.13494012 energy(sigma->0) = -383.09991309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8576030E-02 (-0.5648327E-03) number of electron 184.0000056 magnetization augmentation part 6.1397744 magnetization Broyden mixing: rms(total) = 0.18986E-01 rms(broyden)= 0.18924E-01 rms(prec ) = 0.22609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 3.8835 2.4831 1.6347 1.1636 1.1636 0.9100 0.9100 0.7125 0.7125 0.8089 0.6050 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21658.41675058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44855916 PAW double counting = 18968.89415004 -18824.43373062 entropy T*S EENTRO = 0.04980499 eigenvalues EBANDS = -2145.10797354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09097560 eV energy without entropy = -383.14078059 energy(sigma->0) = -383.10757727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8422031E-02 (-0.3110756E-03) number of electron 184.0000056 magnetization augmentation part 6.1397574 magnetization Broyden mixing: rms(total) = 0.16350E-01 rms(broyden)= 0.16313E-01 rms(prec ) = 0.18688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 4.8237 2.5291 2.2532 1.1142 1.1142 1.1152 0.8615 0.8615 0.6801 0.6801 0.6035 0.6035 0.3818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21663.64944290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47783049 PAW double counting = 18963.75131534 -18819.28842083 entropy T*S EENTRO = 0.05128649 eigenvalues EBANDS = -2139.91693117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09939764 eV energy without entropy = -383.15068412 energy(sigma->0) = -383.11649313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6753189E-02 (-0.3108833E-03) number of electron 184.0000056 magnetization augmentation part 6.1402575 magnetization Broyden mixing: rms(total) = 0.11788E-01 rms(broyden)= 0.11712E-01 rms(prec ) = 0.13474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 5.4841 2.6118 2.4205 1.2007 1.1037 1.1037 0.8962 0.8962 0.7045 0.7045 0.6505 0.6505 0.5982 0.3881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21668.09563326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49672926 PAW double counting = 18958.77662899 -18814.31239638 entropy T*S EENTRO = 0.05221280 eigenvalues EBANDS = -2135.49865718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10615082 eV energy without entropy = -383.15836363 energy(sigma->0) = -383.12355509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5487257E-02 (-0.7887881E-04) number of electron 184.0000056 magnetization augmentation part 6.1402728 magnetization Broyden mixing: rms(total) = 0.61692E-02 rms(broyden)= 0.61612E-02 rms(prec ) = 0.71471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 5.7767 2.5726 2.5726 1.1925 1.1925 1.2158 0.8303 0.8303 0.8279 0.8279 0.6881 0.6881 0.6322 0.6322 0.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21669.85075860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49789488 PAW double counting = 18961.04683535 -18816.58271166 entropy T*S EENTRO = 0.05149982 eigenvalues EBANDS = -2133.74936282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11163808 eV energy without entropy = -383.16313791 energy(sigma->0) = -383.12880469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5499352E-02 (-0.3348538E-04) number of electron 184.0000056 magnetization augmentation part 6.1399596 magnetization Broyden mixing: rms(total) = 0.32456E-02 rms(broyden)= 0.32331E-02 rms(prec ) = 0.40495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 6.3690 3.0231 2.4418 1.5795 1.3285 1.3285 0.8523 0.8523 0.9055 0.9055 0.6725 0.6725 0.8272 0.6695 0.6695 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21670.71963351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49409200 PAW double counting = 18967.53272144 -18823.06889669 entropy T*S EENTRO = 0.05163387 eigenvalues EBANDS = -2132.88201949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11713743 eV energy without entropy = -383.16877130 energy(sigma->0) = -383.13434872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5496867E-02 (-0.3089000E-04) number of electron 184.0000056 magnetization augmentation part 6.1398656 magnetization Broyden mixing: rms(total) = 0.17897E-02 rms(broyden)= 0.17824E-02 rms(prec ) = 0.22661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5451 7.1612 3.5122 2.3466 2.3466 1.1807 1.1807 1.0643 1.0643 0.8313 0.8313 0.9903 0.6679 0.6679 0.6870 0.6739 0.6739 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21671.59558680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48443745 PAW double counting = 18971.99303894 -18827.52873588 entropy T*S EENTRO = 0.05140908 eigenvalues EBANDS = -2132.00216204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12263430 eV energy without entropy = -383.17404338 energy(sigma->0) = -383.13977066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2993918E-02 (-0.1546884E-04) number of electron 184.0000056 magnetization augmentation part 6.1398283 magnetization Broyden mixing: rms(total) = 0.21980E-02 rms(broyden)= 0.21969E-02 rms(prec ) = 0.24590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5888 7.5562 3.9191 2.4751 2.4751 1.3043 1.3043 1.1827 0.8566 0.8566 0.6720 0.6720 0.9195 0.9195 0.9400 0.7953 0.6815 0.6815 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.01708870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47847311 PAW double counting = 18973.28213574 -18828.81740872 entropy T*S EENTRO = 0.05150206 eigenvalues EBANDS = -2131.57820666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12562822 eV energy without entropy = -383.17713028 energy(sigma->0) = -383.14279557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1487843E-02 (-0.8402043E-05) number of electron 184.0000056 magnetization augmentation part 6.1397548 magnetization Broyden mixing: rms(total) = 0.96991E-03 rms(broyden)= 0.96004E-03 rms(prec ) = 0.11591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6151 7.8806 4.2670 2.5183 2.5183 1.6971 1.2051 1.2051 1.0929 1.0929 0.8463 0.8463 0.6723 0.6723 0.8304 0.8304 0.7551 0.6846 0.6846 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.17656160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47685720 PAW double counting = 18972.57987559 -18828.11537841 entropy T*S EENTRO = 0.05144507 eigenvalues EBANDS = -2131.41831885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12711606 eV energy without entropy = -383.17856113 energy(sigma->0) = -383.14426442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6874404E-03 (-0.2811563E-05) number of electron 184.0000056 magnetization augmentation part 6.1397121 magnetization Broyden mixing: rms(total) = 0.86060E-03 rms(broyden)= 0.86024E-03 rms(prec ) = 0.96143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6257 8.0231 4.5380 2.4500 2.4500 1.8094 1.7495 1.1724 1.1724 0.8616 0.8616 1.0704 0.6727 0.6727 0.8820 0.8820 0.7987 0.6762 0.6762 0.7082 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.23244761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47621071 PAW double counting = 18971.89954283 -18827.43518943 entropy T*S EENTRO = 0.05142679 eigenvalues EBANDS = -2131.36231173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12780350 eV energy without entropy = -383.17923029 energy(sigma->0) = -383.14494576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3103013E-03 (-0.7746667E-06) number of electron 184.0000056 magnetization augmentation part 6.1397348 magnetization Broyden mixing: rms(total) = 0.48692E-03 rms(broyden)= 0.48568E-03 rms(prec ) = 0.56233E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6862 8.3757 5.2612 2.6739 2.5759 2.3110 1.6606 1.1124 1.1124 1.0543 1.0543 0.8552 0.8552 0.6723 0.6723 0.9119 0.9119 0.7915 0.7915 0.6851 0.6851 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.24483291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47540982 PAW double counting = 18971.47996503 -18827.01559839 entropy T*S EENTRO = 0.05139056 eigenvalues EBANDS = -2131.34941286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12811380 eV energy without entropy = -383.17950436 energy(sigma->0) = -383.14524399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2513748E-03 (-0.1308040E-05) number of electron 184.0000056 magnetization augmentation part 6.1397765 magnetization Broyden mixing: rms(total) = 0.41891E-03 rms(broyden)= 0.41792E-03 rms(prec ) = 0.47897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6797 8.3950 5.4479 2.8602 2.3581 2.1522 1.9251 1.1589 1.1589 1.1770 1.1770 0.8582 0.8582 0.6723 0.6723 0.9219 0.9219 1.0012 0.6826 0.6826 0.7427 0.7427 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.25787687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47500680 PAW double counting = 18971.22394497 -18826.75949351 entropy T*S EENTRO = 0.05139244 eigenvalues EBANDS = -2131.33630394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12836518 eV energy without entropy = -383.17975762 energy(sigma->0) = -383.14549599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7090404E-04 (-0.1960854E-06) number of electron 184.0000056 magnetization augmentation part 6.1397566 magnetization Broyden mixing: rms(total) = 0.36364E-03 rms(broyden)= 0.36355E-03 rms(prec ) = 0.41612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7017 8.5090 5.6426 3.0938 2.5648 1.9435 1.9435 1.5812 1.3379 1.2052 1.2052 0.8553 0.8553 0.9816 0.9816 0.6723 0.6723 0.8638 0.8638 0.8732 0.7417 0.6821 0.6821 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.27769043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47544353 PAW double counting = 18971.55642670 -18827.09202742 entropy T*S EENTRO = 0.05139678 eigenvalues EBANDS = -2131.31695016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12843608 eV energy without entropy = -383.17983286 energy(sigma->0) = -383.14556834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6232093E-04 (-0.1939398E-06) number of electron 184.0000056 magnetization augmentation part 6.1397382 magnetization Broyden mixing: rms(total) = 0.22573E-03 rms(broyden)= 0.22546E-03 rms(prec ) = 0.25098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7162 8.5191 5.9540 3.3232 2.4475 2.0926 2.0926 1.6363 1.2668 1.2668 1.2472 1.2472 0.8558 0.8558 0.6723 0.6723 0.9708 0.9708 0.9101 0.9101 0.7633 0.7633 0.6825 0.6825 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.29149044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47546862 PAW double counting = 18971.56972094 -18827.10531726 entropy T*S EENTRO = 0.05141285 eigenvalues EBANDS = -2131.30325805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12849840 eV energy without entropy = -383.17991125 energy(sigma->0) = -383.14563602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2725574E-04 (-0.9647577E-07) number of electron 184.0000056 magnetization augmentation part 6.1397480 magnetization Broyden mixing: rms(total) = 0.14313E-03 rms(broyden)= 0.14184E-03 rms(prec ) = 0.16253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7030 8.5148 6.0201 3.2838 2.3615 2.0581 2.0581 1.9456 1.4704 1.4704 1.2946 1.2946 0.8560 0.8560 0.6723 0.6723 0.9805 0.9805 0.3866 0.8493 0.8493 0.8876 0.6821 0.6821 0.7239 0.7239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.29846386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47542152 PAW double counting = 18971.51767946 -18827.05325776 entropy T*S EENTRO = 0.05142935 eigenvalues EBANDS = -2131.29629931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12852566 eV energy without entropy = -383.17995501 energy(sigma->0) = -383.14566878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1565448E-04 (-0.5368240E-07) number of electron 184.0000056 magnetization augmentation part 6.1397566 magnetization Broyden mixing: rms(total) = 0.12637E-03 rms(broyden)= 0.12627E-03 rms(prec ) = 0.14144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7251 8.6269 6.2613 3.8113 2.4687 2.2234 1.7715 1.6844 1.6844 1.3198 1.3198 1.2538 1.2538 0.8557 0.8557 0.6723 0.6723 0.3866 1.0214 1.0214 0.9076 0.9076 0.9834 0.6825 0.6825 0.7626 0.7626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.30210427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47537294 PAW double counting = 18971.47975120 -18827.01533404 entropy T*S EENTRO = 0.05142374 eigenvalues EBANDS = -2131.29261583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12854131 eV energy without entropy = -383.17996505 energy(sigma->0) = -383.14568256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1157121E-04 (-0.3632178E-07) number of electron 184.0000056 magnetization augmentation part 6.1397514 magnetization Broyden mixing: rms(total) = 0.89492E-04 rms(broyden)= 0.89430E-04 rms(prec ) = 0.10260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7660 8.6549 6.5867 4.1028 2.5494 2.5494 1.9962 1.9962 1.5283 1.5283 1.6744 1.2567 1.2567 0.8560 0.8560 0.6723 0.6723 0.3866 1.0238 1.0238 0.9097 0.9097 0.6825 0.6825 0.9043 0.9043 0.7595 0.7595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.30808781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47546726 PAW double counting = 18971.45388153 -18826.98947120 entropy T*S EENTRO = 0.05142732 eigenvalues EBANDS = -2131.28673493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12855288 eV energy without entropy = -383.17998021 energy(sigma->0) = -383.14569533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1028348E-04 (-0.4742747E-07) number of electron 184.0000056 magnetization augmentation part 6.1397364 magnetization Broyden mixing: rms(total) = 0.91585E-04 rms(broyden)= 0.91493E-04 rms(prec ) = 0.96513E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7721 8.8036 6.9817 4.6928 2.8646 2.3493 2.1927 1.8994 1.8994 1.2409 1.2409 1.0710 1.0710 1.1872 1.1872 0.8559 0.8559 0.6723 0.6723 0.3866 0.9659 0.9659 0.9133 0.9133 0.6825 0.6825 0.8528 0.7591 0.7591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.31272355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47554143 PAW double counting = 18971.46514987 -18827.00075198 entropy T*S EENTRO = 0.05142167 eigenvalues EBANDS = -2131.28216555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12856317 eV energy without entropy = -383.17998484 energy(sigma->0) = -383.14570372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3363164E-05 (-0.1652508E-07) number of electron 184.0000056 magnetization augmentation part 6.1397364 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15313.23325934 -Hartree energ DENC = -21672.31302935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47544950 PAW double counting = 18971.43095041 -18826.96653153 entropy T*S EENTRO = 0.05141860 eigenvalues EBANDS = -2131.28178910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12856653 eV energy without entropy = -383.17998513 energy(sigma->0) = -383.14570606 -------------------------------------------------------------------------------------------------------- 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 -57.5422 2 -57.3917 3 -57.9400 4 -57.6491 5 -57.5449 6 -58.0743 7 -93.0139 8 -93.4864 9 -92.9809 10 -92.7292 11 -92.7724 12 -93.1457 13 -93.6045 14 -93.1279 15 -92.8286 16 -92.7567 17 -79.3266 18 -79.6584 19 -80.4022 20 -80.2098 21 -79.5810 22 -79.7874 23 -80.5309 24 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-63.85093 -0.36774 0.03748 -1.95288 augment 10.83621 10.10169 10.00917 -0.30808 1.38954 0.02229 Kinetic 2747.90803 2741.71203 2723.80971 -1.49965 19.39308 8.74765 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4692360 -10.8020207 -12.0780240 2.3141101 0.2006935 2.0647724 in kB -1.1516515 -1.9229725 -2.1501263 0.4119572 0.0357274 0.3675702 external PRESSURE = -1.7415834 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 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-.334E-12 -.128E-12 -.426E-12 -.347E+02 0.553E+02 0.325E+02 0.424E-03 -.330E-03 0.136E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.64129 10.51461 5.04310 -0.015589 -0.007659 -0.020626 8.20030 7.91034 4.31158 -0.000630 -0.013903 0.002252 4.29449 9.09036 3.56177 0.003160 0.005379 -0.006700 19.25073 12.83138 7.14820 -0.041152 -0.194779 0.018271 16.43717 11.67425 7.32939 -0.221231 0.184195 -0.097768 17.66805 15.54193 7.14373 0.011161 -0.013992 0.007447 8.25812 9.77454 4.41549 -0.068664 -0.015679 -0.028056 5.24248 10.68422 3.82848 -0.030076 0.004918 -0.002419 10.99022 10.76352 5.54965 0.030159 -0.074196 0.002893 13.60701 9.45593 5.48664 -0.216382 -0.396766 -0.296076 11.41982 8.40043 7.43414 0.045774 0.209506 -0.059716 18.07595 11.55519 6.48161 -0.005700 -0.106452 -0.157356 19.10579 14.54872 6.46904 0.075193 -0.061398 0.005358 18.89500 8.45971 6.37169 0.031435 0.194093 0.145193 16.94035 6.44209 5.31681 0.113466 0.007864 0.111723 16.78938 7.35867 8.24551 0.038731 0.044973 0.075907 8.63532 10.43154 2.94629 -0.019177 0.001072 -0.024110 9.44647 10.18828 5.48202 -0.065283 0.045730 0.049617 5.97636 11.20614 2.41539 -0.014228 0.020268 -0.019279 4.17996 11.90418 4.23453 -0.027635 -0.004271 0.019043 17.88065 11.70199 4.83415 0.025073 0.103376 0.167983 18.60026 10.02622 6.78860 0.162694 -0.020887 0.012527 18.97070 14.31688 4.81509 0.020675 0.030421 0.022367 20.52817 15.37490 6.70516 0.068947 0.111719 -0.084682 12.00563 9.47940 6.17289 0.017456 -0.039385 -0.059848 10.55281 9.17195 8.71637 0.084165 -0.095061 -0.098709 14.05579 11.11981 5.43244 0.068793 -0.160882 0.002554 17.52953 7.42996 6.65186 -0.039756 -0.091056 -0.183041 17.85319 7.73601 9.54298 0.083095 -0.012193 0.054780 17.99029 5.18573 4.75366 -0.073512 0.081170 0.019153 6.29290 9.94256 5.92001 -0.002481 -0.000899 0.004930 6.87795 11.53104 5.40454 0.005029 0.004266 -0.000238 7.87120 10.83893 2.48612 0.012860 -0.009087 0.004454 8.04474 7.44942 5.29879 -0.003493 0.002319 -0.005593 9.15166 7.52878 3.90987 -0.007620 0.002402 0.002934 7.39677 7.56976 3.64039 0.003773 -0.000445 0.004079 3.49867 9.21500 2.81119 0.003661 0.001960 0.000931 3.82777 8.73664 4.49479 0.000131 0.005492 -0.000948 4.96516 8.29269 3.20805 -0.004516 -0.001612 -0.001196 5.41851 11.66375 1.76589 0.011326 -0.010714 0.019714 3.32791 11.65599 4.62493 0.022984 -0.003404 -0.008577 11.48450 11.15546 4.20305 -0.095331 -0.006131 -0.012263 10.97216 11.93655 6.47510 0.004384 -0.018056 -0.020707 14.39311 8.47733 6.32277 -0.003534 0.189888 -0.122926 13.71717 9.02869 4.04036 -0.133058 -0.060445 0.264728 10.48283 7.42266 6.82375 -0.074723 -0.095525 0.037212 12.61983 7.73200 8.01093 -0.023902 -0.013917 0.010877 9.60759 9.50411 8.54057 -0.018283 0.025765 0.023918 11.03801 9.78421 9.36905 -0.026175 -0.005291 -0.015803 14.91005 11.32049 4.90890 -0.038888 0.234021 -0.005827 14.09412 11.55028 6.35508 0.098701 0.209499 -0.092997 19.05075 12.82978 8.23378 0.241237 0.084283 0.019904 20.26803 12.45245 6.96727 0.159231 0.158494 0.104001 18.26118 12.52878 4.46144 -0.094801 -0.097040 0.102429 16.40549 11.52412 8.42306 0.183616 0.084140 -0.221376 15.95405 10.80892 6.85133 -0.413970 0.124245 0.283020 15.90157 12.61375 7.05400 0.150507 -0.484656 0.188110 17.64505 16.55047 6.70314 0.000965 0.009952 -0.009070 17.72859 15.65483 8.23774 0.012425 -0.004437 -0.004490 16.70427 15.06208 6.91679 0.012954 -0.015605 -0.011547 19.20406 15.06590 4.24527 0.001062 0.026953 -0.051158 20.53386 16.06844 7.37869 0.029795 0.113529 0.067851 19.23527 8.37143 4.92261 0.011277 -0.047254 -0.062636 20.06963 8.06422 7.19938 0.020258 -0.063384 -0.020076 15.69073 5.80433 5.81316 -0.031407 -0.018887 0.004425 16.69740 7.30222 4.12806 -0.010810 0.023329 -0.032501 15.68193 8.35053 8.35920 -0.000692 -0.007759 0.008991 16.27261 5.97194 8.42027 -0.004823 -0.028584 -0.002108 18.04050 8.70983 9.77420 -0.003868 -0.080147 -0.012928 18.66294 7.15312 9.74880 -0.052461 0.063535 -0.011104 18.73029 5.41155 4.09386 0.014866 0.002336 -0.020987 18.27824 4.43216 5.37272 0.002835 -0.029253 0.015865 ----------------------------------------------------------------------------------- total drift: 0.056926 -0.034791 0.016415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1285665307 eV energy without entropy= -383.1799851294 energy(sigma->0) = -383.14570606 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.192 4 0.673 1.505 0.013 2.191 5 0.672 1.507 0.017 2.197 6 0.671 1.504 0.017 2.192 7 0.667 0.962 0.335 1.965 8 0.672 0.958 0.318 1.948 9 0.679 0.961 0.267 1.906 10 0.681 0.984 0.237 1.903 11 0.679 0.980 0.233 1.892 12 0.668 0.970 0.341 1.980 13 0.673 0.963 0.321 1.957 14 0.674 0.966 0.274 1.914 15 0.679 0.978 0.233 1.891 16 0.680 0.981 0.238 1.899 17 1.244 2.950 0.010 4.204 18 1.236 2.973 0.005 4.215 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.943 0.010 4.197 22 1.233 2.979 0.004 4.217 23 1.242 2.952 0.010 4.205 24 1.245 2.947 0.011 4.203 25 0.974 2.193 0.006 3.173 26 0.963 2.233 0.014 3.210 27 0.976 2.222 0.015 3.213 28 0.975 2.194 0.006 3.175 29 0.961 2.240 0.014 3.214 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.149 0.001 0.000 0.150 46 0.153 0.001 0.000 0.153 47 0.151 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 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.154 55 0.160 0.002 0.000 0.162 56 0.162 0.002 0.000 0.164 57 0.159 0.002 0.000 0.161 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 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 0.153 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 0.166 -------------------------------------------------- tot 33.12 55.78 3.04 91.94 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 718.343 User time (sec): 639.951 System time (sec): 78.392 Elapsed time (sec): 720.787 Maximum memory used (kb): 1305708. Average memory used (kb): N/A Minor page faults: 388718 Major page faults: 0 Voluntary context switches: 12654