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 06:15:08 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 0.210 0.528 0.314- 31 1.10 32 1.11 8 1.85 7 1.86 2 0.259 0.396 0.271- 34 1.09 36 1.10 35 1.10 7 1.85 3 0.130 0.457 0.216- 39 1.10 37 1.10 38 1.11 8 1.87 4 0.655 0.641 0.496- 53 1.09 52 1.10 12 1.83 13 1.84 5 0.565 0.581 0.522- 55 1.12 57 1.14 56 1.14 12 1.86 6 0.602 0.776 0.496- 60 1.10 58 1.11 59 1.11 13 1.90 7 0.262 0.489 0.275- 18 1.65 17 1.68 2 1.85 1 1.86 8 0.164 0.535 0.233- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.355 0.543 0.354- 42 1.44 43 1.44 18 1.66 25 1.74 10 0.439 0.470 0.337- 45 1.45 44 1.50 25 1.74 27 1.75 11 0.369 0.422 0.475- 46 1.48 47 1.48 26 1.74 25 1.76 12 0.617 0.578 0.455- 22 1.66 21 1.71 4 1.83 5 1.86 13 0.651 0.727 0.450- 24 1.67 23 1.69 4 1.84 6 1.90 14 0.643 0.423 0.450- 64 1.50 63 1.52 22 1.65 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.52 30 1.65 28 1.76 16 0.568 0.363 0.564- 67 1.49 68 1.51 28 1.72 29 2.02 17 0.272 0.510 0.168- 33 1.02 7 1.68 18 0.304 0.511 0.338- 7 1.65 9 1.66 19 0.188 0.563 0.139- 40 0.97 8 1.67 20 0.130 0.595 0.270- 41 0.97 8 1.66 21 0.601 0.586 0.346- 54 1.03 12 1.71 22 0.639 0.503 0.475- 14 1.65 12 1.66 23 0.654 0.711 0.340- 61 1.02 13 1.69 24 0.697 0.771 0.469- 62 0.94 13 1.67 25 0.389 0.478 0.394- 10 1.74 9 1.74 11 1.76 26 0.337 0.457 0.560- 48 1.01 49 1.06 11 1.74 27 0.452 0.556 0.330- 51 1.01 50 1.14 10 1.75 28 0.597 0.370 0.466- 16 1.72 14 1.74 15 1.76 29 0.613 0.387 0.659- 70 0.80 69 0.90 16 2.02 30 0.607 0.259 0.331- 71 1.03 72 1.11 15 1.65 31 0.198 0.500 0.372- 1 1.10 32 0.219 0.580 0.335- 1 1.11 33 0.251 0.544 0.141- 17 1.02 34 0.254 0.370 0.333- 2 1.09 35 0.291 0.375 0.244- 2 1.10 36 0.233 0.382 0.224- 2 1.10 37 0.104 0.467 0.165- 3 1.10 38 0.114 0.442 0.279- 3 1.11 39 0.151 0.416 0.193- 3 1.10 40 0.167 0.586 0.100- 19 0.97 41 0.100 0.582 0.289- 20 0.97 42 0.372 0.564 0.268- 9 1.44 43 0.353 0.599 0.414- 9 1.44 44 0.467 0.426 0.394- 10 1.50 45 0.442 0.448 0.246- 10 1.45 46 0.338 0.374 0.433- 11 1.48 47 0.409 0.387 0.511- 11 1.48 48 0.307 0.476 0.546- 26 1.01 49 0.353 0.493 0.602- 26 1.06 50 0.488 0.564 0.308- 27 1.14 51 0.452 0.580 0.389- 27 1.01 52 0.650 0.640 0.569- 4 1.10 53 0.690 0.627 0.483- 4 1.09 54 0.620 0.623 0.316- 21 1.03 55 0.560 0.579 0.596- 5 1.12 56 0.552 0.533 0.490- 5 1.14 57 0.544 0.625 0.496- 5 1.14 58 0.600 0.827 0.466- 6 1.11 59 0.604 0.783 0.569- 6 1.11 60 0.569 0.753 0.483- 6 1.10 61 0.654 0.752 0.299- 23 1.02 62 0.697 0.804 0.513- 24 0.94 63 0.653 0.418 0.351- 14 1.52 64 0.683 0.403 0.504- 14 1.50 65 0.535 0.293 0.410- 15 1.49 66 0.568 0.365 0.298- 15 1.52 67 0.532 0.411 0.585- 16 1.49 68 0.557 0.291 0.585- 16 1.51 69 0.611 0.431 0.670- 29 0.90 70 0.632 0.360 0.672- 29 0.80 71 0.633 0.269 0.288- 30 1.03 72 0.618 0.216 0.372- 30 1.11 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) 0.209710770 0.528441580 0.313648260 0.259409840 0.396171720 0.270520740 0.130059630 0.457439730 0.215859150 0.655382920 0.641391810 0.495908750 0.564627790 0.581484950 0.522131260 0.602233510 0.776475730 0.495764040 0.262390550 0.488713580 0.274503440 0.163551390 0.535311180 0.232830160 0.355166100 0.542841140 0.353958670 0.438718330 0.470392780 0.337362020 0.368899360 0.422261020 0.475309730 0.616603050 0.577731330 0.454987200 0.651078990 0.726529560 0.450056980 0.642906040 0.423240100 0.450193280 0.578141010 0.319842750 0.377255060 0.568329010 0.362996900 0.563632030 0.271589780 0.509888510 0.167709870 0.304435970 0.511251760 0.338315120 0.187663520 0.563193050 0.139316690 0.129559020 0.595040830 0.269555030 0.601170510 0.586435510 0.345886270 0.638725670 0.503247130 0.474939180 0.653731830 0.711287050 0.339556420 0.697165700 0.771155630 0.468506180 0.388523130 0.478484620 0.393847560 0.337468670 0.457377370 0.560498780 0.451766180 0.555510850 0.330048410 0.597470650 0.370145160 0.465594490 0.613140950 0.386781760 0.659145450 0.606946900 0.259104540 0.330666680 0.197825320 0.500278290 0.371846620 0.218865000 0.579640030 0.334557810 0.250520820 0.544267550 0.140901920 0.253718160 0.369979430 0.333225600 0.290619090 0.375175390 0.244436300 0.232749530 0.381658090 0.224413440 0.104007700 0.466509830 0.165272110 0.113506200 0.442066340 0.278520870 0.151211550 0.415598570 0.193431320 0.167153760 0.586399060 0.100024130 0.099881120 0.581921830 0.289356260 0.371713440 0.563538520 0.268146470 0.352766350 0.598911520 0.414289400 0.466690810 0.425710510 0.394499220 0.442360780 0.448074800 0.246023760 0.338123710 0.373909760 0.432564540 0.408685770 0.387210430 0.511064890 0.306763590 0.475809620 0.546392980 0.352702290 0.493496080 0.602161600 0.487577170 0.563790710 0.307634840 0.452494600 0.579763170 0.388993360 0.649509820 0.640292640 0.568557490 0.689905320 0.626769430 0.483269220 0.620224440 0.622849470 0.316320780 0.560152220 0.578684780 0.595974010 0.552346870 0.533086240 0.489930390 0.543795510 0.625014850 0.495681350 0.600244680 0.826933340 0.465566780 0.603729390 0.782780180 0.569360630 0.569498010 0.753230170 0.482843930 0.654057110 0.752128220 0.299081070 0.696706240 0.804261120 0.512851890 0.652980160 0.417897330 0.350884660 0.682807810 0.402935250 0.504451240 0.534693860 0.292809970 0.409789740 0.568116580 0.364950360 0.298177420 0.531903590 0.411199220 0.585240580 0.557030000 0.291282590 0.585072930 0.611067520 0.431054890 0.669653810 0.631799500 0.360124590 0.672154570 0.632966660 0.269434150 0.287798120 0.617639570 0.215703560 0.371882640 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) 0.20971077 0.52844158 0.31364826 0.25940984 0.39617172 0.27052074 0.13005963 0.45743973 0.21585915 0.65538292 0.64139181 0.49590875 0.56462779 0.58148495 0.52213126 0.60223351 0.77647573 0.49576404 0.26239055 0.48871358 0.27450344 0.16355139 0.53531118 0.23283016 0.35516610 0.54284114 0.35395867 0.43871833 0.47039278 0.33736202 0.36889936 0.42226102 0.47530973 0.61660305 0.57773133 0.45498720 0.65107899 0.72652956 0.45005698 0.64290604 0.42324010 0.45019328 0.57814101 0.31984275 0.37725506 0.56832901 0.36299690 0.56363203 0.27158978 0.50988851 0.16770987 0.30443597 0.51125176 0.33831512 0.18766352 0.56319305 0.13931669 0.12955902 0.59504083 0.26955503 0.60117051 0.58643551 0.34588627 0.63872567 0.50324713 0.47493918 0.65373183 0.71128705 0.33955642 0.69716570 0.77115563 0.46850618 0.38852313 0.47848462 0.39384756 0.33746867 0.45737737 0.56049878 0.45176618 0.55551085 0.33004841 0.59747065 0.37014516 0.46559449 0.61314095 0.38678176 0.65914545 0.60694690 0.25910454 0.33066668 0.19782532 0.50027829 0.37184662 0.21886500 0.57964003 0.33455781 0.25052082 0.54426755 0.14090192 0.25371816 0.36997943 0.33322560 0.29061909 0.37517539 0.24443630 0.23274953 0.38165809 0.22441344 0.10400770 0.46650983 0.16527211 0.11350620 0.44206634 0.27852087 0.15121155 0.41559857 0.19343132 0.16715376 0.58639906 0.10002413 0.09988112 0.58192183 0.28935626 0.37171344 0.56353852 0.26814647 0.35276635 0.59891152 0.41428940 0.46669081 0.42571051 0.39449922 0.44236078 0.44807480 0.24602376 0.33812371 0.37390976 0.43256454 0.40868577 0.38721043 0.51106489 0.30676359 0.47580962 0.54639298 0.35270229 0.49349608 0.60216160 0.48757717 0.56379071 0.30763484 0.45249460 0.57976317 0.38899336 0.64950982 0.64029264 0.56855749 0.68990532 0.62676943 0.48326922 0.62022444 0.62284947 0.31632078 0.56015222 0.57868478 0.59597401 0.55234687 0.53308624 0.48993039 0.54379551 0.62501485 0.49568135 0.60024468 0.82693334 0.46556678 0.60372939 0.78278018 0.56936063 0.56949801 0.75323017 0.48284393 0.65405711 0.75212822 0.29908107 0.69670624 0.80426112 0.51285189 0.65298016 0.41789733 0.35088466 0.68280781 0.40293525 0.50445124 0.53469386 0.29280997 0.40978974 0.56811658 0.36495036 0.29817742 0.53190359 0.41119922 0.58524058 0.55703000 0.29128259 0.58507293 0.61106752 0.43105489 0.66965381 0.63179950 0.36012459 0.67215457 0.63296666 0.26943415 0.28779812 0.61763957 0.21570356 0.37188264 position of ions in cartesian coordinates (Angst): 6.29132310 10.56883160 4.70472390 7.78229520 7.92343440 4.05781110 3.90178890 9.14879460 3.23788725 19.66148760 12.82783620 7.43863125 16.93883370 11.62969900 7.83196890 18.06700530 15.52951460 7.43646060 7.87171650 9.77427160 4.11755160 4.90654170 10.70622360 3.49245240 10.65498300 10.85682280 5.30938005 13.16154990 9.40785560 5.06043030 11.06698080 8.44522040 7.12964595 18.49809150 11.55462660 6.82480800 19.53236970 14.53059120 6.75085470 19.28718120 8.46480200 6.75289920 17.34423030 6.39685500 5.65882590 17.04987030 7.25993800 8.45448045 8.14769340 10.19777020 2.51564805 9.13307910 10.22503520 5.07472680 5.62990560 11.26386100 2.08975035 3.88677060 11.90081660 4.04332545 18.03511530 11.72871020 5.18829405 19.16177010 10.06494260 7.12408770 19.61195490 14.22574100 5.09334630 20.91497100 15.42311260 7.02759270 11.65569390 9.56969240 5.90771340 10.12406010 9.14754740 8.40748170 13.55298540 11.11021700 4.95072615 17.92411950 7.40290320 6.98391735 18.39422850 7.73563520 9.88718175 18.20840700 5.18209080 4.96000020 5.93475960 10.00556580 5.57769930 6.56595000 11.59280060 5.01836715 7.51562460 10.88535100 2.11352880 7.61154480 7.39958860 4.99838400 8.71857270 7.50350780 3.66654450 6.98248590 7.63316180 3.36620160 3.12023100 9.33019660 2.47908165 3.40518600 8.84132680 4.17781305 4.53634650 8.31197140 2.90146980 5.01461280 11.72798120 1.50036195 2.99643360 11.63843660 4.34034390 11.15140320 11.27077040 4.02219705 10.58299050 11.97823040 6.21434100 14.00072430 8.51421020 5.91748830 13.27082340 8.96149600 3.69035640 10.14371130 7.47819520 6.48846810 12.26057310 7.74420860 7.66597335 9.20290770 9.51619240 8.19589470 10.58106870 9.86992160 9.03242400 14.62731510 11.27581420 4.61452260 13.57483800 11.59526340 5.83490040 19.48529460 12.80585280 8.52836235 20.69715960 12.53538860 7.24903830 18.60673320 12.45698940 4.74481170 16.80456660 11.57369560 8.93961015 16.57040610 10.66172480 7.34895585 16.31386530 12.50029700 7.43522025 18.00734040 16.53866680 6.98350170 18.11188170 15.65560360 8.54040945 17.08494030 15.06460340 7.24265895 19.62171330 15.04256440 4.48621605 20.90118720 16.08522240 7.69277835 19.58940480 8.35794660 5.26326990 20.48423430 8.05870500 7.56676860 16.04081580 5.85619940 6.14684610 17.04349740 7.29900720 4.47266130 15.95710770 8.22398440 8.77860870 16.71090000 5.82565180 8.77609395 18.33202560 8.62109780 10.04480715 18.95398500 7.20249180 10.08231855 18.98899980 5.38868300 4.31697180 18.52918710 4.31407120 5.57823960 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2387 Maximum index for augmentation-charges 1422 (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) : 0.1448337E+04 (-0.4418522E+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 = 14095.72847427 -Hartree energ DENC = -19615.07526299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.52275824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01064447 eigenvalues EBANDS = -1101.67864104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.33663618 eV energy without entropy = 1448.34728065 energy(sigma->0) = 1448.34018434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1218076E+04 (-0.1141514E+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 = 14095.72847427 -Hartree energ DENC = -19615.07526299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.52275824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02827161 eigenvalues EBANDS = -2319.79332706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.26086624 eV energy without entropy = 230.23259464 energy(sigma->0) = 230.25144238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5881134E+03 (-0.5843937E+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 = 14095.72847427 -Hartree energ DENC = -19615.07526299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.52275824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02360238 eigenvalues EBANDS = -2907.90201625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.85249218 eV energy without entropy = -357.87609455 energy(sigma->0) = -357.86035964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7172847E+02 (-0.7143190E+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 = 14095.72847427 -Hartree energ DENC = -19615.07526299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.52275824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03296986 eigenvalues EBANDS = -2979.63985056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.58095900 eV energy without entropy = -429.61392886 energy(sigma->0) = -429.59194896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1675374E+01 (-0.1672369E+01) number of electron 183.9999907 magnetization augmentation part 8.2806317 magnetization Broyden mixing: rms(total) = 0.42858E+01 rms(broyden)= 0.42833E+01 rms(prec ) = 0.44492E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -19615.07526299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.52275824 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03362055 eigenvalues EBANDS = -2981.31587533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.25633308 eV energy without entropy = -431.28995364 energy(sigma->0) = -431.26753993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4707180E+02 (-0.1518820E+02) number of electron 183.9999923 magnetization augmentation part 6.3377989 magnetization Broyden mixing: rms(total) = 0.20911E+01 rms(broyden)= 0.20903E+01 rms(prec ) = 0.21290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20045.32090968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.93179877 PAW double counting = 10072.78113652 -9927.27449102 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -2524.28384628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.18453597 eV energy without entropy = -384.19613184 energy(sigma->0) = -384.18840126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3407003E+01 (-0.1324031E+01) number of electron 183.9999924 magnetization augmentation part 6.0623897 magnetization Broyden mixing: rms(total) = 0.10582E+01 rms(broyden)= 0.10579E+01 rms(prec ) = 0.10831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20181.90220815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.83088816 PAW double counting = 14841.30911739 -14696.46607202 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2391.53103440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77753336 eV energy without entropy = -380.78912917 energy(sigma->0) = -380.78139863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1498497E+01 (-0.1977302E+00) number of electron 183.9999924 magnetization augmentation part 6.1503419 magnetization Broyden mixing: rms(total) = 0.41961E+00 rms(broyden)= 0.41958E+00 rms(prec ) = 0.43815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 2.2864 1.0814 1.0814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20256.16385469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.89148475 PAW double counting = 17096.59321842 -16951.97714777 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2319.60451244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.27903605 eV energy without entropy = -379.29063188 energy(sigma->0) = -379.28290133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5654138E+00 (-0.5656399E-01) number of electron 183.9999924 magnetization augmentation part 6.1200220 magnetization Broyden mixing: rms(total) = 0.89270E-01 rms(broyden)= 0.89214E-01 rms(prec ) = 0.10942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 2.2863 1.0497 1.0497 1.2858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20340.27764326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.12253503 PAW double counting = 18754.80512438 -18610.48443357 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2238.86098052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.71362227 eV energy without entropy = -378.72521808 energy(sigma->0) = -378.71748754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5422627E-01 (-0.9274954E-02) number of electron 183.9999925 magnetization augmentation part 6.1079349 magnetization Broyden mixing: rms(total) = 0.63891E-01 rms(broyden)= 0.63877E-01 rms(prec ) = 0.80341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 0.8961 1.1169 1.1169 1.9911 1.9911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20363.04311453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.66871228 PAW double counting = 18813.37574099 -18668.99860582 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2216.64390460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65939600 eV energy without entropy = -378.67099181 energy(sigma->0) = -378.66326127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3051826E-01 (-0.1565118E-02) number of electron 183.9999925 magnetization augmentation part 6.1105821 magnetization Broyden mixing: rms(total) = 0.31695E-01 rms(broyden)= 0.31690E-01 rms(prec ) = 0.48456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 2.4381 2.4381 1.0162 1.0162 1.0789 1.0789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20382.76045719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96616351 PAW double counting = 18792.42900591 -18647.96509471 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2197.28027093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.62887774 eV energy without entropy = -378.64047355 energy(sigma->0) = -378.63274301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1731281E-01 (-0.1620233E-02) number of electron 183.9999925 magnetization augmentation part 6.1069977 magnetization Broyden mixing: rms(total) = 0.18704E-01 rms(broyden)= 0.18700E-01 rms(prec ) = 0.31016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5840 3.1181 2.5056 0.9634 1.1691 1.1691 1.0815 1.0815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20405.61405926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39014414 PAW double counting = 18797.92999907 -18653.42418025 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2174.87524431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.61156493 eV energy without entropy = -378.62316074 energy(sigma->0) = -378.61543020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3905862E-02 (-0.1706633E-02) number of electron 183.9999925 magnetization augmentation part 6.1030571 magnetization Broyden mixing: rms(total) = 0.13506E-01 rms(broyden)= 0.13498E-01 rms(prec ) = 0.20365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 3.3455 2.4784 1.3117 1.3117 1.0345 1.0345 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20423.53718094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61108487 PAW double counting = 18769.45447425 -18624.92596029 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2157.19966435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.61547079 eV energy without entropy = -378.62706661 energy(sigma->0) = -378.61933606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1145154E-01 (-0.5498844E-03) number of electron 183.9999925 magnetization augmentation part 6.1031058 magnetization Broyden mixing: rms(total) = 0.11066E-01 rms(broyden)= 0.11060E-01 rms(prec ) = 0.15538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6118 3.6985 2.4141 1.8081 1.1893 1.1893 0.9593 0.9593 1.1439 1.1439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20431.47825295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66186147 PAW double counting = 18757.61897521 -18613.08450865 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2149.32677309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.62692234 eV energy without entropy = -378.63851815 energy(sigma->0) = -378.63078761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1214374E-01 (-0.2846889E-03) number of electron 183.9999925 magnetization augmentation part 6.1028249 magnetization Broyden mixing: rms(total) = 0.54850E-02 rms(broyden)= 0.54810E-02 rms(prec ) = 0.86594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8058 5.6431 2.6560 2.3994 1.0606 1.0606 1.1758 1.0843 1.0843 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20439.30037241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71679196 PAW double counting = 18754.67134242 -18610.13488562 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2141.57371812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.63906608 eV energy without entropy = -378.65066190 energy(sigma->0) = -378.64293135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8642579E-02 (-0.1527423E-03) number of electron 183.9999925 magnetization augmentation part 6.1031698 magnetization Broyden mixing: rms(total) = 0.50892E-02 rms(broyden)= 0.50880E-02 rms(prec ) = 0.63354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8073 5.7951 2.7984 2.4057 1.1855 1.1855 1.0964 1.0964 1.2438 1.2438 0.9559 0.8733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20445.22538613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73164367 PAW double counting = 18745.32920713 -18600.78785201 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2135.67709701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.64770866 eV energy without entropy = -378.65930448 energy(sigma->0) = -378.65157393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8980045E-02 (-0.1730067E-03) number of electron 183.9999925 magnetization augmentation part 6.1030412 magnetization Broyden mixing: rms(total) = 0.52237E-02 rms(broyden)= 0.52195E-02 rms(prec ) = 0.58944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7391 5.9664 2.8770 2.4167 1.1180 1.1180 1.2961 1.2961 1.0826 1.0826 1.0158 0.7998 0.7998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20446.58519383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72464727 PAW double counting = 18750.38661452 -18605.84626046 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2134.31827189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65668870 eV energy without entropy = -378.66828453 energy(sigma->0) = -378.66055398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4561019E-02 (-0.2372205E-04) number of electron 183.9999925 magnetization augmentation part 6.1024573 magnetization Broyden mixing: rms(total) = 0.33410E-02 rms(broyden)= 0.33407E-02 rms(prec ) = 0.38873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8806 6.8711 3.5192 2.4042 2.4042 1.0110 1.0110 1.1745 1.1745 1.0420 1.0420 0.9300 0.9322 0.9322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20447.19106989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72235719 PAW double counting = 18755.40418512 -18610.86481453 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2133.71368331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.66124972 eV energy without entropy = -378.67284555 energy(sigma->0) = -378.66511500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5331366E-02 (-0.4985582E-04) number of electron 183.9999925 magnetization augmentation part 6.1026373 magnetization Broyden mixing: rms(total) = 0.13120E-02 rms(broyden)= 0.13100E-02 rms(prec ) = 0.16613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8773 7.3882 3.8205 2.4114 2.4114 1.0017 1.0017 1.0844 1.0844 1.0870 1.0870 1.1499 0.9713 0.8920 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.04548660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71256288 PAW double counting = 18759.82233605 -18615.28154190 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.85622721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.66658109 eV energy without entropy = -378.67817692 energy(sigma->0) = -378.67044636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1322754E-02 (-0.5384261E-05) number of electron 183.9999925 magnetization augmentation part 6.1025333 magnetization Broyden mixing: rms(total) = 0.85948E-03 rms(broyden)= 0.85895E-03 rms(prec ) = 0.11483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9059 7.8374 4.0714 2.4731 2.4731 1.0122 1.0122 1.3250 1.3250 1.1215 1.1215 1.0753 1.0753 0.9172 0.9172 0.8309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.22532347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71182722 PAW double counting = 18759.97041275 -18615.42960057 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.67699547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.66790384 eV energy without entropy = -378.67949967 energy(sigma->0) = -378.67176912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1273429E-02 (-0.5356369E-05) number of electron 183.9999925 magnetization augmentation part 6.1026444 magnetization Broyden mixing: rms(total) = 0.59304E-03 rms(broyden)= 0.59271E-03 rms(prec ) = 0.77589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9092 7.9551 4.4914 2.5180 2.5180 1.7428 0.9990 0.9990 1.1240 1.1240 1.1423 1.1423 1.0242 1.0242 0.9109 0.9158 0.9158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.27117115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70789394 PAW double counting = 18758.63476070 -18614.09343369 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.62900276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.66917727 eV energy without entropy = -378.68077310 energy(sigma->0) = -378.67304255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6242391E-03 (-0.1746897E-05) number of electron 183.9999925 magnetization augmentation part 6.1025653 magnetization Broyden mixing: rms(total) = 0.39964E-03 rms(broyden)= 0.39957E-03 rms(prec ) = 0.52711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9755 8.2611 5.1088 2.9458 2.5855 2.0261 1.0049 1.0049 1.1698 1.1698 1.2592 1.1241 1.1241 1.0590 1.0590 0.9494 0.8661 0.8661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.34289054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70882448 PAW double counting = 18758.88773525 -18614.34677942 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.55846697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.66980151 eV energy without entropy = -378.68139734 energy(sigma->0) = -378.67366679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4612661E-03 (-0.2271466E-05) number of electron 183.9999925 magnetization augmentation part 6.1025852 magnetization Broyden mixing: rms(total) = 0.28103E-03 rms(broyden)= 0.28080E-03 rms(prec ) = 0.34151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9509 8.2706 5.4519 2.9869 2.4462 2.2690 1.0049 1.0049 1.1467 1.1467 1.2334 1.2334 1.0862 1.0862 1.0387 1.0387 0.8611 0.9054 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.39719726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70824141 PAW double counting = 18758.08716012 -18613.54611053 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.50413220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.67026278 eV energy without entropy = -378.68185861 energy(sigma->0) = -378.67412805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8773098E-04 (-0.2143944E-06) number of electron 183.9999925 magnetization augmentation part 6.1026002 magnetization Broyden mixing: rms(total) = 0.21353E-03 rms(broyden)= 0.21348E-03 rms(prec ) = 0.26239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9770 8.4478 5.6478 3.1754 2.6569 2.1042 1.8180 1.0067 1.0067 1.2518 1.2518 1.3096 1.0626 1.0626 1.0407 1.0407 1.0136 0.9173 0.8741 0.8741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.40187562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70806475 PAW double counting = 18758.23763610 -18613.69665718 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.49929424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.67035051 eV energy without entropy = -378.68194634 energy(sigma->0) = -378.67421579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1213956E-03 (-0.4233519E-06) number of electron 183.9999925 magnetization augmentation part 6.1026304 magnetization Broyden mixing: rms(total) = 0.21220E-03 rms(broyden)= 0.21209E-03 rms(prec ) = 0.23343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9796 8.6322 5.9160 3.5920 2.5688 2.3411 2.0333 1.0079 1.0079 1.1199 1.1199 1.1166 1.1166 1.1070 1.1070 1.1654 0.9801 0.9801 0.9524 0.8635 0.8635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.41595860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70764043 PAW double counting = 18757.99671197 -18613.45569696 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.48494443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.67047190 eV energy without entropy = -378.68206773 energy(sigma->0) = -378.67433718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3488952E-04 (-0.1357573E-06) number of electron 183.9999925 magnetization augmentation part 6.1026108 magnetization Broyden mixing: rms(total) = 0.12992E-03 rms(broyden)= 0.12989E-03 rms(prec ) = 0.14581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9929 8.6306 6.2421 3.9917 2.5755 2.5755 1.9067 1.2624 1.2624 1.0132 1.0132 1.2946 1.2946 1.1278 1.1278 1.0399 1.0399 0.9669 0.9669 0.8693 0.8693 0.7809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.43434600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70800799 PAW double counting = 18758.05649670 -18613.51554267 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.46689851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.67050679 eV energy without entropy = -378.68210262 energy(sigma->0) = -378.67437207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2363864E-04 (-0.1480259E-06) number of electron 183.9999925 magnetization augmentation part 6.1025821 magnetization Broyden mixing: rms(total) = 0.10060E-03 rms(broyden)= 0.10047E-03 rms(prec ) = 0.11047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9972 8.7619 6.4982 4.2996 2.7506 2.4752 2.0585 1.1356 1.1356 1.0177 1.0177 1.3601 1.3601 1.1660 1.1660 1.0949 1.0949 0.9581 0.9581 0.9469 0.9469 0.8676 0.8676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.44478484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70821963 PAW double counting = 18758.11563020 -18613.57471666 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.45665446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.67053043 eV energy without entropy = -378.68212626 energy(sigma->0) = -378.67439571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1231454E-04 (-0.4633605E-07) number of electron 183.9999925 magnetization augmentation part 6.1025860 magnetization Broyden mixing: rms(total) = 0.56718E-04 rms(broyden)= 0.56704E-04 rms(prec ) = 0.64173E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0177 8.8166 6.8377 4.5594 2.9327 2.5703 2.1346 1.7883 1.1635 1.1635 1.0152 1.0152 1.1724 1.1724 1.1819 1.1819 1.1806 1.0520 1.0520 0.8816 0.8816 0.9166 0.9166 0.8201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.44488399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70803835 PAW double counting = 18758.13076444 -18613.58979884 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.45643841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.67054275 eV energy without entropy = -378.68213858 energy(sigma->0) = -378.67440802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9133371E-05 (-0.3815996E-07) number of electron 183.9999925 magnetization augmentation part 6.1025860 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14095.72847427 -Hartree energ DENC = -20448.44687227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70802993 PAW double counting = 18758.16846336 -18613.62748282 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2132.45446577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.67055188 eV energy without entropy = -378.68214771 energy(sigma->0) = -378.67441716 -------------------------------------------------------------------------------------------------------- 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 -57.4419 2 -57.1774 3 -57.9775 4 -57.6729 5 -57.7610 6 -58.1593 7 -92.8513 8 -93.4042 9 -92.8872 10 -92.7737 11 -92.8263 12 -93.3605 13 -93.6676 14 -93.3834 15 -93.0508 16 -93.4770 17 -79.0162 18 -79.4949 19 -80.4131 20 -80.1165 21 -79.6934 22 -79.9618 23 -80.5282 24 -80.2233 25 -71.9164 26 -72.3487 27 -72.1863 28 -72.4941 29 -71.7411 30 -72.9217 31 -41.6698 32 -41.5502 33 -42.7845 34 -41.0800 35 -40.9941 36 -41.1053 37 -41.7620 38 -41.7635 39 -41.6790 40 -44.7308 41 -44.5207 42 -39.6933 43 -40.1615 44 -39.7549 45 -40.1427 46 -39.6742 47 -39.9618 48 -43.0340 49 -42.6185 50 -41.8438 51 -42.9404 52 -41.8891 53 -41.8416 54 -43.2854 55 -41.4677 56 -41.3371 57 -41.1831 58 -41.8141 59 -41.8664 60 -41.7847 61 -44.3433 62 -45.0733 63 -39.8394 64 -39.7851 65 -40.1191 66 -39.6212 67 -40.4966 68 -40.3007 69 -44.1257 70 -47.4250 71 -43.3995 72 -42.7930 E-fermi : -4.5916 XC(G=0): -1.0379 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9811 2.00000 2 -24.9696 2.00000 3 -24.4339 2.00000 4 -24.3629 2.00000 5 -24.1369 2.00000 6 -23.6678 2.00000 7 -23.6098 2.00000 8 -23.0645 2.00000 9 -20.9246 2.00000 10 -20.6425 2.00000 11 -20.5103 2.00000 12 -20.2445 2.00000 13 -20.1281 2.00000 14 -19.3801 2.00000 15 -17.4050 2.00000 16 -17.1768 2.00000 17 -16.8827 2.00000 18 -16.6450 2.00000 19 -16.4101 2.00000 20 -16.1745 2.00000 21 -13.7667 2.00000 22 -13.4757 2.00000 23 -13.4404 2.00000 24 -13.1587 2.00000 25 -13.0591 2.00000 26 -12.8050 2.00000 27 -12.7413 2.00000 28 -12.4633 2.00000 29 -12.3932 2.00000 30 -12.3387 2.00000 31 -12.0174 2.00000 32 -11.6578 2.00000 33 -11.4727 2.00000 34 -11.4496 2.00000 35 -11.0647 2.00000 36 -10.6758 2.00000 37 -10.6327 2.00000 38 -10.4184 2.00000 39 -10.4142 2.00000 40 -10.1663 2.00000 41 -10.0700 2.00000 42 -9.9618 2.00000 43 -9.9306 2.00000 44 -9.8714 2.00000 45 -9.7500 2.00000 46 -9.6922 2.00000 47 -9.6311 2.00000 48 -9.5715 2.00000 49 -9.5197 2.00000 50 -9.3340 2.00000 51 -9.2196 2.00000 52 -9.0942 2.00000 53 -9.0523 2.00000 54 -8.9973 2.00000 55 -8.8990 2.00000 56 -8.8064 2.00000 57 -8.8007 2.00000 58 -8.6978 2.00000 59 -8.6451 2.00000 60 -8.5912 2.00000 61 -8.5635 2.00000 62 -8.3994 2.00000 63 -8.2693 2.00000 64 -8.0883 2.00000 65 -8.0089 2.00000 66 -7.9912 2.00000 67 -7.8214 2.00000 68 -7.7879 2.00000 69 -7.7561 2.00000 70 -7.7190 2.00000 71 -7.5644 2.00000 72 -7.5615 2.00000 73 -7.5182 2.00000 74 -7.3767 2.00000 75 -7.2443 2.00000 76 -7.2424 2.00000 77 -7.1678 2.00000 78 -6.9392 2.00000 79 -6.8694 2.00000 80 -6.7582 2.00000 81 -6.7119 2.00000 82 -6.6728 2.00000 83 -6.6027 2.00000 84 -6.3866 2.00000 85 -6.2395 2.00000 86 -6.1615 2.00000 87 -5.9944 2.00000 88 -5.8275 2.00000 89 -5.7723 2.00000 90 -5.5054 2.00000 91 -5.4472 2.00000 92 -4.7599 2.00000 93 -0.9392 -0.00000 94 -0.7334 -0.00000 95 -0.6562 -0.00000 96 -0.4684 -0.00000 97 -0.3156 -0.00000 98 -0.2184 -0.00000 99 -0.2043 -0.00000 100 0.0192 -0.00000 101 0.0897 -0.00000 102 0.1407 -0.00000 103 0.1478 -0.00000 104 0.2179 -0.00000 105 0.2818 -0.00000 106 0.3002 -0.00000 107 0.3826 -0.00000 108 0.4372 -0.00000 109 0.4784 -0.00000 110 0.5436 -0.00000 111 0.5743 -0.00000 112 0.6117 -0.00000 113 0.6384 -0.00000 114 0.6641 -0.00000 115 0.7092 -0.00000 116 0.7265 -0.00000 117 0.7410 0.00000 118 0.7736 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-0.024 0.011 0.027 -0.004 -3.153 1.372 -0.061 -0.143 0.020 -0.006 -0.015 0.002 0.078 -0.061 1.602 -0.005 -0.013 0.139 -0.004 0.006 0.175 -0.143 -0.005 1.599 0.003 -0.004 0.132 -0.002 -0.024 0.020 -0.013 0.003 1.626 0.006 -0.002 0.127 0.011 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001 0.027 -0.015 -0.004 0.132 -0.002 -0.001 0.011 -0.000 -0.004 0.002 0.006 -0.002 0.127 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4867.68445 3874.07025 5353.96123 570.50479 -396.69101 1226.02157 Hartree 6877.95882 5924.82843 7645.65985 543.34960 -365.48708 1238.75970 E(xc) -723.20335 -723.52573 -723.56654 0.12437 -0.32220 -0.07982 Local -13732.58916-11768.86642-14984.47753 -1130.41740 748.26634 -2470.15064 n-local -65.70466 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7.61154 7.39959 4.99838 -0.140362 0.035009 0.402353 8.71857 7.50351 3.66654 0.097780 0.085979 -0.171732 6.98249 7.63316 3.36620 -0.092634 -0.075134 -0.123702 3.12023 9.33020 2.47908 0.062765 -0.125544 0.050163 3.40519 8.84133 4.17781 0.081080 0.043062 -0.152224 4.53635 8.31197 2.90147 -0.115767 0.053926 -0.019796 5.01461 11.72798 1.50036 0.059598 0.089858 -0.187489 2.99643 11.63844 4.34034 0.245298 0.082549 -0.129750 11.15140 11.27077 4.02220 0.180186 0.326700 -0.752075 10.58299 11.97823 6.21434 -0.122205 0.633672 0.694678 14.00072 8.51421 5.91749 0.120400 -0.085650 -0.037011 13.27082 8.96150 3.69036 -0.243854 -0.453749 -0.820745 10.14371 7.47820 6.48847 -0.082820 -0.179287 -0.012755 12.26057 7.74421 7.66597 0.049659 0.022878 0.164135 9.20291 9.51619 8.19589 -0.289331 -0.130046 -0.222590 10.58107 9.86992 9.03242 -0.434803 -1.069813 -0.774959 14.62732 11.27581 4.61452 -2.973850 -0.418789 0.494587 13.57484 11.59526 5.83490 -0.243863 0.214206 0.787732 19.48529 12.80585 8.52836 0.194422 0.139486 -0.039918 20.69716 12.53539 7.24904 0.350797 -0.150678 0.033726 18.60673 12.45699 4.74481 -1.027776 -1.176383 0.808638 16.80457 11.57370 8.93961 0.547499 -0.084695 -0.704762 16.57041 10.66172 7.34896 -0.624983 0.863221 0.743731 16.31387 12.50030 7.43522 0.425231 -1.039290 0.411409 18.00734 16.53867 6.98350 0.122040 -0.134834 0.113970 18.11188 15.65560 8.54041 0.226417 -0.059045 -0.333063 17.08494 15.06460 7.24266 0.132837 -0.122430 -0.081806 19.62171 15.04256 4.48622 0.039940 -1.550445 1.165967 20.90119 16.08522 7.69278 -0.029439 1.195858 1.216981 19.58940 8.35795 5.26327 -0.088810 -0.068266 0.404690 20.48423 8.05870 7.56677 -0.267518 -0.147722 -0.195752 16.04082 5.85620 6.14685 0.093862 -0.129564 0.189896 17.04350 7.29901 4.47266 0.128388 -0.134427 0.373748 15.95711 8.22398 8.77861 -0.015850 -0.073176 -0.341917 16.71090 5.82565 8.77609 -0.145116 0.346512 -0.300617 18.33203 8.62110 10.04481 0.294491 6.673794 1.808983 18.95398 7.20249 10.08232 14.667606 -13.135170 5.253531 18.98900 5.38868 4.31697 -0.458423 -0.015289 0.263227 18.52919 4.31407 5.57824 -0.887111 2.184286 -1.609355 ----------------------------------------------------------------------------------- total drift: -0.010051 -0.037594 -0.010195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -378.6705518799 eV energy without entropy= -378.6821477105 energy(sigma->0) = -378.67441716 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.505 0.013 2.191 2 0.674 1.515 0.018 2.207 3 0.671 1.500 0.017 2.187 4 0.675 1.519 0.014 2.208 5 0.666 1.469 0.016 2.150 6 0.669 1.487 0.017 2.173 7 0.666 0.959 0.332 1.957 8 0.675 0.968 0.322 1.965 9 0.684 0.986 0.274 1.945 10 0.687 0.996 0.237 1.920 11 0.680 0.980 0.231 1.890 12 0.666 0.952 0.324 1.941 13 0.670 0.951 0.311 1.932 14 0.670 0.946 0.267 1.884 15 0.683 1.010 0.263 1.955 16 0.681 0.914 0.186 1.781 17 1.244 2.921 0.009 4.174 18 1.233 2.974 0.004 4.211 19 1.246 2.946 0.011 4.203 20 1.245 2.943 0.010 4.198 21 1.249 2.894 0.009 4.152 22 1.237 2.966 0.005 4.208 23 1.247 2.912 0.009 4.168 24 1.245 2.963 0.011 4.219 25 0.974 2.202 0.006 3.182 26 0.969 2.201 0.014 3.184 27 0.989 2.147 0.015 3.151 28 0.977 2.200 0.006 3.183 29 0.981 2.384 0.021 3.386 30 0.974 2.201 0.013 3.187 31 0.160 0.002 0.000 0.163 32 0.158 0.002 0.000 0.160 33 0.139 0.005 0.000 0.144 34 0.164 0.002 0.000 0.166 35 0.162 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.160 0.002 0.000 0.162 39 0.160 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.153 0.006 0.000 0.159 42 0.158 0.001 0.000 0.159 43 0.158 0.001 0.000 0.159 44 0.152 0.001 0.000 0.153 45 0.157 0.001 0.000 0.158 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.153 48 0.162 0.004 0.000 0.166 49 0.152 0.003 0.000 0.155 50 0.137 0.002 0.000 0.139 51 0.165 0.004 0.000 0.170 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.163 54 0.137 0.005 0.000 0.142 55 0.156 0.002 0.000 0.159 56 0.154 0.002 0.000 0.156 57 0.154 0.002 0.000 0.156 58 0.160 0.002 0.000 0.162 59 0.159 0.002 0.000 0.161 60 0.161 0.002 0.000 0.163 61 0.142 0.005 0.000 0.147 62 0.165 0.007 0.001 0.172 63 0.149 0.001 0.000 0.150 64 0.150 0.001 0.000 0.151 65 0.152 0.001 0.000 0.152 66 0.149 0.001 0.000 0.149 67 0.149 0.001 0.000 0.150 68 0.148 0.001 0.000 0.149 69 0.197 0.007 0.000 0.204 70 0.246 0.011 0.001 0.257 71 0.156 0.004 0.000 0.160 72 0.140 0.003 0.000 0.143 -------------------------------------------------- tot 33.22 55.62 2.99 91.84 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 698.831 User time (sec): 633.152 System time (sec): 65.679 Elapsed time (sec): 700.799 Maximum memory used (kb): 1292328. Average memory used (kb): N/A Minor page faults: 358650 Major page faults: 0 Voluntary context switches: 12182