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 07:59:33 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 0.227 0.525 0.347- 31 1.10 32 1.11 8 1.84 7 1.86 2 0.280 0.394 0.299- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.150 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.659 0.648 0.466- 52 1.16 53 1.16 12 1.84 13 1.97 5 0.574 0.584 0.539- 12 1.88 6 0.583 0.776 0.464- 59 1.10 60 1.11 58 1.11 13 1.95 7 0.280 0.487 0.304- 17 1.65 18 1.67 1 1.86 2 1.86 8 0.181 0.533 0.266- 20 1.66 19 1.67 1 1.84 3 1.87 9 0.368 0.533 0.380- 42 1.56 43 1.57 51 1.57 18 1.61 25 1.72 10 0.439 0.454 0.328- 45 1.53 25 1.71 11 0.384 0.416 0.507- 47 1.53 46 1.55 26 1.73 25 1.80 12 0.615 0.585 0.446- 22 1.61 21 1.77 4 1.84 5 1.88 13 0.636 0.732 0.418- 23 1.68 24 1.68 6 1.95 4 1.97 14 0.625 0.422 0.414- 64 1.50 63 1.52 22 1.71 28 1.76 15 0.558 0.323 0.344- 65 1.50 66 1.51 30 1.72 28 1.77 16 0.554 0.368 0.542- 67 1.49 68 1.50 29 1.69 28 1.78 17 0.294 0.518 0.206- 33 0.99 7 1.65 18 0.315 0.514 0.382- 9 1.61 7 1.67 19 0.206 0.561 0.173- 40 0.98 8 1.67 20 0.146 0.593 0.295- 41 0.98 8 1.66 21 0.583 0.591 0.348- 54 1.14 12 1.77 22 0.626 0.506 0.441- 12 1.61 14 1.71 23 0.627 0.718 0.309- 61 0.99 13 1.68 24 0.680 0.783 0.429- 62 1.00 13 1.68 25 0.398 0.463 0.408- 10 1.71 9 1.72 11 1.80 26 0.358 0.455 0.596- 48 1.04 49 1.05 11 1.73 27 0.426 0.566 0.286- 50 1.28 28 0.578 0.373 0.433- 14 1.76 15 1.77 16 1.78 29 0.590 0.387 0.625- 69 1.02 70 1.07 16 1.69 30 0.592 0.260 0.305- 71 1.01 72 1.02 15 1.72 31 0.217 0.496 0.406- 1 1.10 32 0.237 0.575 0.371- 1 1.11 33 0.269 0.541 0.176- 17 0.99 34 0.275 0.371 0.365- 2 1.10 35 0.312 0.375 0.273- 2 1.10 36 0.254 0.377 0.255- 2 1.10 37 0.124 0.460 0.199- 3 1.10 38 0.135 0.436 0.311- 3 1.10 39 0.172 0.413 0.225- 3 1.10 40 0.187 0.583 0.129- 19 0.98 41 0.118 0.580 0.321- 20 0.98 42 0.382 0.554 0.284- 9 1.56 43 0.374 0.595 0.443- 9 1.57 44 0.484 0.453 0.405- 45 0.453 0.408 0.253- 10 1.53 46 0.353 0.361 0.474- 11 1.55 47 0.427 0.385 0.545- 11 1.53 48 0.326 0.475 0.583- 26 1.04 49 0.374 0.489 0.638- 26 1.05 50 0.468 0.565 0.298- 27 1.28 51 0.380 0.602 0.335- 9 1.57 52 0.640 0.646 0.533- 4 1.16 53 0.698 0.644 0.464- 4 1.16 54 0.595 0.625 0.292- 21 1.14 55 0.580 0.612 0.623- 56 0.583 0.511 0.531- 57 0.539 0.606 0.493- 58 0.582 0.827 0.435- 6 1.11 59 0.584 0.784 0.537- 6 1.10 60 0.550 0.754 0.449- 6 1.11 61 0.633 0.755 0.267- 23 0.99 62 0.678 0.811 0.483- 24 1.00 63 0.634 0.418 0.315- 14 1.52 64 0.664 0.400 0.469- 14 1.50 65 0.516 0.291 0.376- 15 1.50 66 0.549 0.367 0.265- 15 1.51 67 0.519 0.419 0.560- 16 1.49 68 0.536 0.298 0.550- 16 1.50 69 0.595 0.436 0.642- 29 1.02 70 0.619 0.358 0.643- 29 1.07 71 0.617 0.271 0.261- 30 1.01 72 0.602 0.222 0.345- 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) 0.227390810 0.524684660 0.346676370 0.280455840 0.393940230 0.299437470 0.150304980 0.453223320 0.248525040 0.658937350 0.647534440 0.466287520 0.574014900 0.584406480 0.539414860 0.582885990 0.776433570 0.464388330 0.279850460 0.486970700 0.304036510 0.181411550 0.533222480 0.266352250 0.367623370 0.533037920 0.380187340 0.438575120 0.454224430 0.328460230 0.384487310 0.416420890 0.507207170 0.615487890 0.584652590 0.445725270 0.635942680 0.732372950 0.417697050 0.625323390 0.422428460 0.413950650 0.558217360 0.322820610 0.344230310 0.554379940 0.367884420 0.541680030 0.294328320 0.518106440 0.206194610 0.315479620 0.513823570 0.381835550 0.206277150 0.560680560 0.173468480 0.146160030 0.593247500 0.294693960 0.582711130 0.590926100 0.347966780 0.625777580 0.505741180 0.440610570 0.626681740 0.718097830 0.309033090 0.680297860 0.782950480 0.428783560 0.398087190 0.462914850 0.407939630 0.357799330 0.454961720 0.595557310 0.426069010 0.566083410 0.285553600 0.577608020 0.373424010 0.432888600 0.590471560 0.386790410 0.624733820 0.592481290 0.260471190 0.304503800 0.216869060 0.495905980 0.405690700 0.236706560 0.575036960 0.370794680 0.269291130 0.540840380 0.176037650 0.275160180 0.370803380 0.365044770 0.312175870 0.374873720 0.272775860 0.253781440 0.377291650 0.254542810 0.123763290 0.459647560 0.198730860 0.134677870 0.436068580 0.311007780 0.172412280 0.412866510 0.225340070 0.187119500 0.582566500 0.129243810 0.117685290 0.579922450 0.321227510 0.381988810 0.554185150 0.284125580 0.374130710 0.595029290 0.442941930 0.483596240 0.452674500 0.404941050 0.452867450 0.408082620 0.252561550 0.352704520 0.360723980 0.473595720 0.426978520 0.384640410 0.545241550 0.326388190 0.474760660 0.583322780 0.374240450 0.488672190 0.637617670 0.468220000 0.564619400 0.297579200 0.379736000 0.601578860 0.335159590 0.639659900 0.645698760 0.533401600 0.697595370 0.643538510 0.464336890 0.594512510 0.624804010 0.291742030 0.579986830 0.612343820 0.623204290 0.582701900 0.511469900 0.531489540 0.538809690 0.605814750 0.493297320 0.581628800 0.827390150 0.434686910 0.584357810 0.783647710 0.537285190 0.550054080 0.753747630 0.448979460 0.632513690 0.755087440 0.266980690 0.678468110 0.811160840 0.483302350 0.634343620 0.417564640 0.314569580 0.664171670 0.400482710 0.469326500 0.516101460 0.290708170 0.376389120 0.549453020 0.366783010 0.264611800 0.519121890 0.418543820 0.560052980 0.535726910 0.298488490 0.550424860 0.594688490 0.435507540 0.642097430 0.619020690 0.357977820 0.642865400 0.616947770 0.271450730 0.260684180 0.601801550 0.221824580 0.344537010 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) 0.22739081 0.52468466 0.34667637 0.28045584 0.39394023 0.29943747 0.15030498 0.45322332 0.24852504 0.65893735 0.64753444 0.46628752 0.57401490 0.58440648 0.53941486 0.58288599 0.77643357 0.46438833 0.27985046 0.48697070 0.30403651 0.18141155 0.53322248 0.26635225 0.36762337 0.53303792 0.38018734 0.43857512 0.45422443 0.32846023 0.38448731 0.41642089 0.50720717 0.61548789 0.58465259 0.44572527 0.63594268 0.73237295 0.41769705 0.62532339 0.42242846 0.41395065 0.55821736 0.32282061 0.34423031 0.55437994 0.36788442 0.54168003 0.29432832 0.51810644 0.20619461 0.31547962 0.51382357 0.38183555 0.20627715 0.56068056 0.17346848 0.14616003 0.59324750 0.29469396 0.58271113 0.59092610 0.34796678 0.62577758 0.50574118 0.44061057 0.62668174 0.71809783 0.30903309 0.68029786 0.78295048 0.42878356 0.39808719 0.46291485 0.40793963 0.35779933 0.45496172 0.59555731 0.42606901 0.56608341 0.28555360 0.57760802 0.37342401 0.43288860 0.59047156 0.38679041 0.62473382 0.59248129 0.26047119 0.30450380 0.21686906 0.49590598 0.40569070 0.23670656 0.57503696 0.37079468 0.26929113 0.54084038 0.17603765 0.27516018 0.37080338 0.36504477 0.31217587 0.37487372 0.27277586 0.25378144 0.37729165 0.25454281 0.12376329 0.45964756 0.19873086 0.13467787 0.43606858 0.31100778 0.17241228 0.41286651 0.22534007 0.18711950 0.58256650 0.12924381 0.11768529 0.57992245 0.32122751 0.38198881 0.55418515 0.28412558 0.37413071 0.59502929 0.44294193 0.48359624 0.45267450 0.40494105 0.45286745 0.40808262 0.25256155 0.35270452 0.36072398 0.47359572 0.42697852 0.38464041 0.54524155 0.32638819 0.47476066 0.58332278 0.37424045 0.48867219 0.63761767 0.46822000 0.56461940 0.29757920 0.37973600 0.60157886 0.33515959 0.63965990 0.64569876 0.53340160 0.69759537 0.64353851 0.46433689 0.59451251 0.62480401 0.29174203 0.57998683 0.61234382 0.62320429 0.58270190 0.51146990 0.53148954 0.53880969 0.60581475 0.49329732 0.58162880 0.82739015 0.43468691 0.58435781 0.78364771 0.53728519 0.55005408 0.75374763 0.44897946 0.63251369 0.75508744 0.26698069 0.67846811 0.81116084 0.48330235 0.63434362 0.41756464 0.31456958 0.66417167 0.40048271 0.46932650 0.51610146 0.29070817 0.37638912 0.54945302 0.36678301 0.26461180 0.51912189 0.41854382 0.56005298 0.53572691 0.29848849 0.55042486 0.59468849 0.43550754 0.64209743 0.61902069 0.35797782 0.64286540 0.61694777 0.27145073 0.26068418 0.60180155 0.22182458 0.34453701 position of ions in cartesian coordinates (Angst): 6.82172430 10.49369320 5.20014555 8.41367520 7.87880460 4.49156205 4.50914940 9.06446640 3.72787560 19.76812050 12.95068880 6.99431280 17.22044700 11.68812960 8.09122290 17.48657970 15.52867140 6.96582495 8.39551380 9.73941400 4.56054765 5.44234650 10.66444960 3.99528375 11.02870110 10.66075840 5.70281010 13.15725360 9.08448860 4.92690345 11.53461930 8.32841780 7.60810755 18.46463670 11.69305180 6.68587905 19.07828040 14.64745900 6.26545575 18.75970170 8.44856920 6.20925975 16.74652080 6.45641220 5.16345465 16.63139820 7.35768840 8.12520045 8.82984960 10.36212880 3.09291915 9.46438860 10.27647140 5.72753325 6.18831450 11.21361120 2.60202720 4.38480090 11.86495000 4.42040940 17.48133390 11.81852200 5.21950170 18.77332740 10.11482360 6.60915855 18.80045220 14.36195660 4.63549635 20.40893580 15.65900960 6.43175340 11.94261570 9.25829700 6.11909445 10.73397990 9.09923440 8.93335965 12.78207030 11.32166820 4.28330400 17.32824060 7.46848020 6.49332900 17.71414680 7.73580820 9.37100730 17.77443870 5.20942380 4.56755700 6.50607180 9.91811960 6.08536050 7.10119680 11.50073920 5.56192020 8.07873390 10.81680760 2.64056475 8.25480540 7.41606760 5.47567155 9.36527610 7.49747440 4.09163790 7.61344320 7.54583300 3.81814215 3.71289870 9.19295120 2.98096290 4.04033610 8.72137160 4.66511670 5.17236840 8.25733020 3.38010105 5.61358500 11.65133000 1.93865715 3.53055870 11.59844900 4.81841265 11.45966430 11.08370300 4.26188370 11.22392130 11.90058580 6.64412895 14.50788720 9.05349000 6.07411575 13.58602350 8.16165240 3.78842325 10.58113560 7.21447960 7.10393580 12.80935560 7.69280820 8.17862325 9.79164570 9.49521320 8.74984170 11.22721350 9.77344380 9.56426505 14.04660000 11.29238800 4.46368800 11.39208000 12.03157720 5.02739385 19.18979700 12.91397520 8.00102400 20.92786110 12.87077020 6.96505335 17.83537530 12.49608020 4.37613045 17.39960490 12.24687640 9.34806435 17.48105700 10.22939800 7.97234310 16.16429070 12.11629500 7.39945980 17.44886400 16.54780300 6.52030365 17.53073430 15.67295420 8.05927785 16.50162240 15.07495260 6.73469190 18.97541070 15.10174880 4.00471035 20.35404330 16.22321680 7.24953525 19.03030860 8.35129280 4.71854370 19.92515010 8.00965420 7.03989750 15.48304380 5.81416340 5.64583680 16.48359060 7.33566020 3.96917700 15.57365670 8.37087640 8.40079470 16.07180730 5.96976980 8.25637290 17.84065470 8.71015080 9.63146145 18.57062070 7.15955640 9.64298100 18.50843310 5.42901460 3.91026270 18.05404650 4.43649160 5.16805515 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 1427 (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) : 0.1413621E+04 (-0.4395502E+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 = 15049.55483585 -Hartree energ DENC = -20624.98599947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.29145281 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03438726 eigenvalues EBANDS = -1078.05530175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1413.62055236 eV energy without entropy = 1413.65493962 energy(sigma->0) = 1413.63201478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1183768E+04 (-0.1111589E+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 = 15049.55483585 -Hartree energ DENC = -20624.98599947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.29145281 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02811103 eigenvalues EBANDS = -2261.88587673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.85247568 eV energy without entropy = 229.82436465 energy(sigma->0) = 229.84310533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5701431E+03 (-0.5648107E+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 = 15049.55483585 -Hartree energ DENC = -20624.98599947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.29145281 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2832.01244425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -340.29060706 eV energy without entropy = -340.30220287 energy(sigma->0) = -340.29447233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7352165E+02 (-0.7302266E+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 = 15049.55483585 -Hartree energ DENC = -20624.98599947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.29145281 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2905.53409705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.81225987 eV energy without entropy = -413.82385568 energy(sigma->0) = -413.81612514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1883294E+01 (-0.1877428E+01) number of electron 184.0000067 magnetization augmentation part 8.0303258 magnetization Broyden mixing: rms(total) = 0.40885E+01 rms(broyden)= 0.40860E+01 rms(prec ) = 0.42464E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -20624.98599947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.29145281 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2907.41739077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69555358 eV energy without entropy = -415.70714939 energy(sigma->0) = -415.69941885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4225605E+02 (-0.1428155E+02) number of electron 184.0000062 magnetization augmentation part 6.0502254 magnetization Broyden mixing: rms(total) = 0.19983E+01 rms(broyden)= 0.19974E+01 rms(prec ) = 0.20347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0999 1.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21037.01785430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.22071326 PAW double counting = 9818.18174602 -9672.25724169 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2472.37500185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.43950131 eV energy without entropy = -373.45109712 energy(sigma->0) = -373.44336658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2916186E+01 (-0.1147795E+01) number of electron 184.0000062 magnetization augmentation part 5.8697896 magnetization Broyden mixing: rms(total) = 0.10081E+01 rms(broyden)= 0.10079E+01 rms(prec ) = 0.10339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 1.2507 1.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21153.09965286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.55388139 PAW double counting = 14033.07490324 -13887.53329905 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2359.32728566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.52331570 eV energy without entropy = -370.53491151 energy(sigma->0) = -370.52718097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1384948E+01 (-0.1941040E+00) number of electron 184.0000063 magnetization augmentation part 5.9006175 magnetization Broyden mixing: rms(total) = 0.42716E+00 rms(broyden)= 0.42712E+00 rms(prec ) = 0.44522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 2.2226 1.0375 1.0652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21230.14773755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.54467332 PAW double counting = 16198.36800272 -16053.00282382 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2284.70861973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.13836780 eV energy without entropy = -369.14996361 energy(sigma->0) = -369.14223307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5057951E+00 (-0.6336945E-01) number of electron 184.0000062 magnetization augmentation part 5.9049805 magnetization Broyden mixing: rms(total) = 0.10189E+00 rms(broyden)= 0.10183E+00 rms(prec ) = 0.12143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 2.2796 1.0933 1.0933 0.9829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21305.47337677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.05543207 PAW double counting = 17683.19652886 -17537.99506152 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2212.22423261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.63257272 eV energy without entropy = -368.64416853 energy(sigma->0) = -368.63643799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6744316E-01 (-0.1085363E-01) number of electron 184.0000062 magnetization augmentation part 5.8864071 magnetization Broyden mixing: rms(total) = 0.69078E-01 rms(broyden)= 0.69059E-01 rms(prec ) = 0.85689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 2.2324 1.5305 0.8878 1.1175 1.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21330.27943122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.75845533 PAW double counting = 17766.41218023 -17621.19869529 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2188.06577587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56512956 eV energy without entropy = -368.57672538 energy(sigma->0) = -368.56899483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3260338E-01 (-0.3416776E-02) number of electron 184.0000063 magnetization augmentation part 5.8823761 magnetization Broyden mixing: rms(total) = 0.40711E-01 rms(broyden)= 0.40697E-01 rms(prec ) = 0.56626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 2.2852 2.2852 0.9558 0.9558 1.0281 1.0281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21349.77140079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.08536151 PAW double counting = 17754.35860711 -17609.07431862 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2168.93891265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.53252619 eV energy without entropy = -368.54412200 energy(sigma->0) = -368.53639146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1867913E-01 (-0.1451552E-02) number of electron 184.0000062 magnetization augmentation part 5.8821168 magnetization Broyden mixing: rms(total) = 0.21650E-01 rms(broyden)= 0.21644E-01 rms(prec ) = 0.35857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 2.5579 2.5579 1.1224 1.1224 0.9946 0.9394 0.9394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21369.07138819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.38827383 PAW double counting = 17721.25623722 -17575.93060869 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2149.96449848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.51384706 eV energy without entropy = -368.52544287 energy(sigma->0) = -368.51771233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2343845E-02 (-0.1306617E-02) number of electron 184.0000062 magnetization augmentation part 5.8791851 magnetization Broyden mixing: rms(total) = 0.14921E-01 rms(broyden)= 0.14916E-01 rms(prec ) = 0.24349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 2.9265 2.5699 1.2449 1.2449 0.9965 0.9965 0.8748 0.8748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21386.73756222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.63017794 PAW double counting = 17703.24935707 -17557.89792069 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2132.56369257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.51150321 eV energy without entropy = -368.52309902 energy(sigma->0) = -368.51536848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7725866E-02 (-0.6510409E-03) number of electron 184.0000062 magnetization augmentation part 5.8806654 magnetization Broyden mixing: rms(total) = 0.11050E-01 rms(broyden)= 0.11044E-01 rms(prec ) = 0.17307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 3.5575 2.4937 1.5290 1.1890 1.1890 0.9924 0.9924 0.9036 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21397.60536685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.70862857 PAW double counting = 17678.36484251 -17532.99708015 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.79839042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.51922908 eV energy without entropy = -368.53082489 energy(sigma->0) = -368.52309435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1103992E-01 (-0.3702305E-03) number of electron 184.0000062 magnetization augmentation part 5.8789744 magnetization Broyden mixing: rms(total) = 0.65595E-02 rms(broyden)= 0.65564E-02 rms(prec ) = 0.10271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6869 5.0142 2.5841 2.2883 1.0884 1.0147 1.0147 1.0155 1.0155 0.9168 0.9168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21408.61413678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.80565579 PAW double counting = 17670.35369083 -17524.98085292 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2110.90276318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.53026900 eV energy without entropy = -368.54186481 energy(sigma->0) = -368.53413427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9046275E-02 (-0.2734516E-03) number of electron 184.0000062 magnetization augmentation part 5.8780505 magnetization Broyden mixing: rms(total) = 0.44338E-02 rms(broyden)= 0.44307E-02 rms(prec ) = 0.61754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7158 5.6829 2.5631 2.4616 1.0970 1.0970 1.0288 1.0288 1.0706 0.9826 0.9307 0.9307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21416.05599313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.84541223 PAW double counting = 17667.00779459 -17521.63215659 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2103.51250964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.53931527 eV energy without entropy = -368.55091108 energy(sigma->0) = -368.54318054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8604777E-02 (-0.1082680E-03) number of electron 184.0000062 magnetization augmentation part 5.8788335 magnetization Broyden mixing: rms(total) = 0.38275E-02 rms(broyden)= 0.38246E-02 rms(prec ) = 0.48129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7250 5.9201 2.8553 2.4656 1.3140 1.3140 0.9592 0.9592 1.0474 1.0506 1.0506 0.8821 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21418.31283448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.84356553 PAW double counting = 17672.36471358 -17526.98793283 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2101.26356911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.54792005 eV energy without entropy = -368.55951586 energy(sigma->0) = -368.55178532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6785315E-02 (-0.3509904E-04) number of electron 184.0000062 magnetization augmentation part 5.8784342 magnetization Broyden mixing: rms(total) = 0.23932E-02 rms(broyden)= 0.23926E-02 rms(prec ) = 0.30730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8129 6.7465 3.2220 2.4254 2.0999 1.1962 1.1962 1.0358 1.0358 0.9226 0.8892 0.8892 0.9543 0.9543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21419.39717485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.83776957 PAW double counting = 17679.84355563 -17534.46803732 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2100.17895566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.55470537 eV energy without entropy = -368.56630118 energy(sigma->0) = -368.55857064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4519022E-02 (-0.2820823E-04) number of electron 184.0000062 magnetization augmentation part 5.8785454 magnetization Broyden mixing: rms(total) = 0.16542E-02 rms(broyden)= 0.16535E-02 rms(prec ) = 0.20494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8163 7.0345 3.6871 2.3796 2.3796 0.9771 0.9771 1.0724 1.0724 1.0780 1.0780 0.9512 0.9512 0.8950 0.8950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.10747984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82971051 PAW double counting = 17682.69439164 -17537.31702829 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2099.46695567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.55922439 eV energy without entropy = -368.57082020 energy(sigma->0) = -368.56308966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1927088E-02 (-0.8264431E-05) number of electron 184.0000062 magnetization augmentation part 5.8784029 magnetization Broyden mixing: rms(total) = 0.10927E-02 rms(broyden)= 0.10924E-02 rms(prec ) = 0.13854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8200 7.3794 3.7679 2.3794 2.3794 1.1384 1.1384 1.2336 1.2336 1.0029 1.0029 0.8926 0.9042 0.9042 0.9717 0.9717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.32621576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82658980 PAW double counting = 17683.44638541 -17538.06909352 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2099.24695466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56115148 eV energy without entropy = -368.57274729 energy(sigma->0) = -368.56501675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1041427E-02 (-0.3677653E-05) number of electron 184.0000062 magnetization augmentation part 5.8783197 magnetization Broyden mixing: rms(total) = 0.73447E-03 rms(broyden)= 0.73406E-03 rms(prec ) = 0.97427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8739 7.5649 4.3675 2.5089 2.5089 1.4433 1.4433 1.0358 1.0358 1.3231 1.0643 1.0643 0.9013 0.9074 0.9074 0.9530 0.9530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.47431060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82512195 PAW double counting = 17682.18100985 -17536.80368335 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2099.09846801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56219290 eV energy without entropy = -368.57378871 energy(sigma->0) = -368.56605817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1233326E-02 (-0.6034013E-05) number of electron 184.0000062 magnetization augmentation part 5.8782642 magnetization Broyden mixing: rms(total) = 0.52854E-03 rms(broyden)= 0.52834E-03 rms(prec ) = 0.63968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8726 7.9492 4.6418 2.5728 2.5728 1.9221 1.0957 1.0957 1.1945 1.1945 1.0465 1.0465 0.9651 0.9651 0.8957 0.8957 0.8900 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.60848088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82443843 PAW double counting = 17681.57519224 -17536.19791146 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2098.96480181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56342623 eV energy without entropy = -368.57502204 energy(sigma->0) = -368.56729150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2721037E-03 (-0.1007616E-05) number of electron 184.0000062 magnetization augmentation part 5.8782603 magnetization Broyden mixing: rms(total) = 0.38548E-03 rms(broyden)= 0.38532E-03 rms(prec ) = 0.47010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9025 8.1740 5.0306 2.6619 2.6619 1.8716 1.3783 1.3783 1.0535 1.0535 1.1551 1.1551 1.0027 1.0027 0.9100 0.9083 0.9083 0.9696 0.9696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.65912547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82413433 PAW double counting = 17681.32105273 -17535.94376929 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2098.91412789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56369833 eV energy without entropy = -368.57529414 energy(sigma->0) = -368.56756360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2309374E-03 (-0.1001506E-05) number of electron 184.0000062 magnetization augmentation part 5.8783053 magnetization Broyden mixing: rms(total) = 0.30287E-03 rms(broyden)= 0.30268E-03 rms(prec ) = 0.35482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9136 8.3765 5.4294 2.9173 2.5408 2.1891 1.3388 1.3388 1.1029 1.1029 1.0120 1.0120 1.1951 1.1951 0.9422 0.9422 1.0085 0.9024 0.9064 0.9064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.67503525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82358719 PAW double counting = 17681.26935326 -17535.89203738 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2098.89793435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56392927 eV energy without entropy = -368.57552508 energy(sigma->0) = -368.56779454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1024354E-03 (-0.3629238E-06) number of electron 184.0000062 magnetization augmentation part 5.8782977 magnetization Broyden mixing: rms(total) = 0.16240E-03 rms(broyden)= 0.16232E-03 rms(prec ) = 0.20734E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9313 8.4200 5.7418 3.2692 2.5342 2.2422 1.4258 1.4258 1.0737 1.0737 1.4314 1.0438 1.0438 1.1713 1.1713 0.9522 0.9522 0.9013 0.9013 0.9260 0.9260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.70211146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82380529 PAW double counting = 17681.11273409 -17535.73551334 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2098.87108354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56403171 eV energy without entropy = -368.57562752 energy(sigma->0) = -368.56789698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8443202E-04 (-0.3961712E-06) number of electron 184.0000062 magnetization augmentation part 5.8782880 magnetization Broyden mixing: rms(total) = 0.16690E-03 rms(broyden)= 0.16681E-03 rms(prec ) = 0.18772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9375 8.4646 6.1153 3.6068 2.5327 2.2688 1.8733 1.2629 1.2629 1.1341 1.1341 1.0480 1.0480 1.2174 1.2174 0.9448 0.9448 0.8932 0.8932 0.9608 0.9608 0.9027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.71393928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82376646 PAW double counting = 17680.87063799 -17535.49342058 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2098.85929798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56411614 eV energy without entropy = -368.57571195 energy(sigma->0) = -368.56798141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3585150E-04 (-0.1513721E-06) number of electron 184.0000062 magnetization augmentation part 5.8782881 magnetization Broyden mixing: rms(total) = 0.11533E-03 rms(broyden)= 0.11531E-03 rms(prec ) = 0.12906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9603 8.5469 6.4209 3.8866 2.5581 2.5581 2.0546 1.3447 1.3447 1.0749 1.0749 1.0580 1.0580 1.2031 1.2031 0.9541 0.9541 1.1069 1.1069 0.8998 0.8998 0.9095 0.9095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.72290689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82375339 PAW double counting = 17680.92989385 -17535.55264109 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2098.85038851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56415199 eV energy without entropy = -368.57574780 energy(sigma->0) = -368.56801726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2071043E-04 (-0.1267002E-06) number of electron 184.0000062 magnetization augmentation part 5.8782892 magnetization Broyden mixing: rms(total) = 0.64748E-04 rms(broyden)= 0.64670E-04 rms(prec ) = 0.74010E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9610 8.6855 6.6003 4.1907 2.6182 2.6182 2.1233 1.2851 1.2851 1.3032 1.3032 1.0665 1.0665 1.0402 1.0402 1.1812 1.1812 0.9489 0.9489 0.8976 0.8976 0.9611 0.9611 0.8995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.72984201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82378513 PAW double counting = 17681.08580109 -17535.70853227 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2098.84352189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56417270 eV energy without entropy = -368.57576851 energy(sigma->0) = -368.56803797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8928626E-05 (-0.4788104E-07) number of electron 184.0000062 magnetization augmentation part 5.8782892 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15049.55483585 -Hartree energ DENC = -21420.73412925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.82377669 PAW double counting = 17681.07232605 -17535.69504282 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2098.83924954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.56418163 eV energy without entropy = -368.57577744 energy(sigma->0) = -368.56804690 -------------------------------------------------------------------------------------------------------- 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 -57.5543 2 -57.6201 3 -58.0104 4 -58.0077 5 -58.3317 6 -58.0117 7 -93.1409 8 -93.4720 9 -93.3522 10 -94.0610 11 -93.2928 12 -93.1402 13 -93.8142 14 -93.4378 15 -92.9733 16 -92.8897 17 -79.5032 18 -79.7465 19 -80.4897 20 -80.2702 21 -78.7857 22 -79.6729 23 -80.2842 24 -80.2037 25 -72.4501 26 -72.6916 27 -71.5122 28 -72.1481 29 -72.4905 30 -72.4415 31 -41.7765 32 -41.6209 33 -43.4547 34 -41.3992 35 -41.4011 36 -41.4998 37 -41.8217 38 -41.8479 39 -41.7902 40 -44.6842 41 -44.6027 42 -41.8769 43 -39.6311 44 -38.9358 45 -41.0144 46 -39.6517 47 -39.9486 48 -43.0364 49 -42.9847 50 -40.2072 51 -41.7911 52 -41.8889 53 -41.5233 54 -41.9056 55 -40.4784 56 -40.4663 57 -40.2505 58 -41.5993 59 -41.5996 60 -41.4619 61 -44.4350 62 -44.3703 63 -39.9389 64 -39.8920 65 -39.9768 66 -39.7854 67 -39.6776 68 -39.9335 69 -43.1307 70 -42.7198 71 -43.2222 72 -43.1487 E-fermi : -3.5864 XC(G=0): -1.0441 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0301 2.00000 2 -24.7590 2.00000 3 -24.4612 2.00000 4 -24.2753 2.00000 5 -24.2037 2.00000 6 -23.8051 2.00000 7 -23.6840 2.00000 8 -22.1346 2.00000 9 -20.6724 2.00000 10 -20.6474 2.00000 11 -20.4775 2.00000 12 -20.2060 2.00000 13 -19.6007 2.00000 14 -17.6071 2.00000 15 -17.3154 2.00000 16 -17.0781 2.00000 17 -16.8267 2.00000 18 -16.6147 2.00000 19 -16.4351 2.00000 20 -14.9738 2.00000 21 -13.7050 2.00000 22 -13.3975 2.00000 23 -13.3778 2.00000 24 -13.2316 2.00000 25 -12.9807 2.00000 26 -12.8599 2.00000 27 -12.5818 2.00000 28 -12.3785 2.00000 29 -12.1937 2.00000 30 -12.1402 2.00000 31 -11.6184 2.00000 32 -11.5734 2.00000 33 -11.4430 2.00000 34 -11.3771 2.00000 35 -11.3119 2.00000 36 -10.9557 2.00000 37 -10.5251 2.00000 38 -10.3316 2.00000 39 -10.2698 2.00000 40 -10.2503 2.00000 41 -10.0580 2.00000 42 -9.9642 2.00000 43 -9.8645 2.00000 44 -9.7684 2.00000 45 -9.7181 2.00000 46 -9.5923 2.00000 47 -9.5851 2.00000 48 -9.3891 2.00000 49 -9.3396 2.00000 50 -9.3215 2.00000 51 -9.2219 2.00000 52 -9.1736 2.00000 53 -9.0972 2.00000 54 -9.0306 2.00000 55 -8.7878 2.00000 56 -8.7206 2.00000 57 -8.6478 2.00000 58 -8.4594 2.00000 59 -8.3647 2.00000 60 -8.3381 2.00000 61 -8.2478 2.00000 62 -8.1869 2.00000 63 -8.0716 2.00000 64 -7.9870 2.00000 65 -7.9467 2.00000 66 -7.9036 2.00000 67 -7.8355 2.00000 68 -7.8270 2.00000 69 -7.7492 2.00000 70 -7.5824 2.00000 71 -7.4517 2.00000 72 -7.2415 2.00000 73 -7.2016 2.00000 74 -7.1726 2.00000 75 -6.9843 2.00000 76 -6.9040 2.00000 77 -6.8681 2.00000 78 -6.6831 2.00000 79 -6.5881 2.00000 80 -6.3759 2.00000 81 -6.1983 2.00000 82 -6.1851 2.00000 83 -6.1313 2.00000 84 -6.1222 2.00000 85 -5.9688 2.00000 86 -5.6489 2.00000 87 -5.5852 2.00000 88 -5.5318 2.00000 89 -5.5069 2.00000 90 -5.3305 2.00000 91 -4.8937 2.00000 92 -3.7547 2.00000 93 -2.0002 -0.00000 94 -1.0797 -0.00000 95 -0.9266 -0.00000 96 -0.7910 -0.00000 97 -0.6318 -0.00000 98 -0.5448 -0.00000 99 -0.3317 -0.00000 100 -0.2445 -0.00000 101 -0.1520 -0.00000 102 -0.1032 -0.00000 103 -0.0379 -0.00000 104 0.0660 -0.00000 105 0.0980 -0.00000 106 0.1379 -0.00000 107 0.1982 -0.00000 108 0.2766 -0.00000 109 0.3264 -0.00000 110 0.3660 -0.00000 111 0.4069 -0.00000 112 0.4789 -0.00000 113 0.5635 -0.00000 114 0.5941 -0.00000 115 0.6265 -0.00000 116 0.6346 -0.00000 117 0.6758 -0.00000 118 0.7034 -0.00000 119 0.7097 -0.00000 120 0.7334 -0.00000 121 0.7786 -0.00000 122 0.8050 -0.00000 123 0.8325 -0.00000 124 0.8711 -0.00000 125 0.9067 -0.00000 126 0.9243 -0.00000 127 0.9804 -0.00000 128 1.0104 -0.00000 129 1.0482 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.003 -0.009 0.002 13.536 17.999 0.001 0.004 -0.001 -0.004 -0.013 0.002 0.001 0.001 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.428 -0.003 -0.004 8.441 -0.003 0.005 -18.649 0.005 -0.010 -0.009 -0.013 -0.003 8.437 -0.002 0.005 -18.642 0.003 0.002 0.002 0.005 -0.002 8.428 -0.010 0.003 -18.625 total augmentation occupancy for first ion, spin component: 1 7.418 -3.168 0.076 0.175 -0.009 0.011 0.028 -0.001 -3.168 1.380 -0.056 -0.141 0.016 -0.006 -0.016 0.001 0.076 -0.056 1.595 -0.005 -0.009 0.139 -0.003 0.005 0.175 -0.141 -0.005 1.599 0.015 -0.003 0.134 -0.001 -0.009 0.016 -0.009 0.015 1.642 0.005 -0.001 0.127 0.011 -0.006 0.139 -0.003 0.005 0.012 -0.001 0.001 0.028 -0.016 -0.003 0.134 -0.001 -0.001 0.012 -0.000 -0.001 0.001 0.005 -0.001 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 4214.79322 4606.12949 6228.61974 479.32708 -550.74969 1061.16330 Hartree 6190.69438 6788.74367 8441.30155 467.65915 -498.51662 1059.32698 E(xc) -715.88668 -716.87025 -716.39391 -0.03217 -0.42364 -0.20777 Local -12385.59245-13393.20219-16644.88795 -949.75564 1027.07402 -2122.72278 n-local -51.56147 -49.88083 -51.63914 -1.78621 4.20561 -1.13237 augment 9.80990 10.35692 8.80204 -0.18275 1.05223 -0.27571 Kinetic 2704.48861 2709.76011 2692.39569 8.75406 16.00696 -3.46217 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4917469 -32.2003362 -29.0392414 3.9835186 -1.3511365 -7.3105279 in kB -3.6479347 -5.7322943 -5.1695571 0.7091448 -0.2405289 -1.3014180 external PRESSURE = -4.8499287 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.119E+03 -.314E+02 -.108E+03 -.118E+03 0.305E+02 0.105E+03 -.796E+00 0.884E+00 0.305E+01 -.507E-05 -.453E-04 0.533E-04 0.685E+02 0.190E+03 0.260E+02 -.681E+02 -.187E+03 -.255E+02 -.429E+00 -.283E+01 -.460E+00 0.391E-04 -.562E-05 0.282E-04 0.164E+03 0.114E+03 0.273E+02 -.162E+03 -.111E+03 -.271E+02 -.179E+01 -.263E+01 -.226E+00 0.651E-04 0.569E-04 0.558E-05 -.203E+03 -.261E+02 -.613E+02 0.205E+03 0.266E+02 0.581E+02 -.192E+01 0.414E+00 0.365E+01 0.448E-04 -.700E-05 -.838E-04 0.514E+02 -.550E+02 -.175E+03 -.500E+02 0.551E+02 0.174E+03 -.271E+01 -.615E+00 0.180E+01 -.195E-05 0.372E-04 0.298E-04 0.548E+02 -.136E+03 -.546E+02 -.531E+02 0.133E+03 0.535E+02 -.114E+01 0.201E+01 0.110E+01 0.317E-04 -.103E-03 0.323E-04 0.975E+02 0.682E+02 0.603E+01 -.100E+03 -.691E+02 -.657E+01 0.302E+01 0.124E+01 0.994E+00 -.196E-04 -.811E-04 0.112E-03 0.131E+03 0.246E+02 -.152E+02 -.131E+03 -.272E+02 0.176E+02 -.227E+00 0.247E+01 -.247E+01 -.258E-04 0.197E-04 0.638E-04 -.206E+02 -.134E+03 -.332E+02 0.172E+02 0.137E+03 0.337E+02 0.399E+01 -.114E+01 0.143E+01 -.585E-04 0.440E-04 0.630E-04 -.788E+02 0.859E+02 0.118E+03 0.810E+02 -.873E+02 -.114E+03 0.941E+00 0.464E+01 -.269E+01 -.236E-05 -.677E-04 -.503E-04 0.664E+01 0.149E+03 -.916E+02 -.705E+01 -.152E+03 0.936E+02 0.491E+00 0.235E+01 -.251E+01 -.118E-03 -.732E-05 0.491E-04 -.103E+03 -.695E+02 -.410E+02 0.102E+03 0.698E+02 0.430E+02 -.788E+00 -.190E+00 -.454E+01 0.518E-04 0.126E-03 -.439E-04 -.407E+02 -.821E+02 -.490E+02 0.409E+02 0.830E+02 0.499E+02 -.739E-01 -.143E+01 -.757E+00 0.267E-04 -.590E-04 -.367E-04 -.188E+03 0.993E+02 0.607E+02 0.191E+03 -.103E+03 -.626E+02 -.348E+01 0.503E+01 0.186E+01 0.124E-03 -.103E-03 -.767E-04 0.426E+02 0.983E+02 0.868E+02 -.446E+02 -.988E+02 -.892E+02 0.178E+01 0.981E+00 0.222E+01 0.234E-04 -.825E-04 -.544E-04 0.631E+02 0.119E+03 -.913E+02 -.649E+02 -.118E+03 0.945E+02 0.123E+01 -.101E+01 -.383E+01 0.374E-04 -.474E-04 0.311E-05 -.571E+02 -.492E+02 0.277E+03 0.928E+02 0.444E+02 -.288E+03 -.360E+02 0.485E+01 0.114E+02 -.579E-04 -.399E-04 -.149E-04 0.123E+03 -.805E+02 -.156E+03 -.137E+03 0.830E+02 0.176E+03 0.124E+02 -.321E+01 -.200E+02 0.647E-05 -.444E-04 0.126E-03 0.816E+02 -.122E+03 0.247E+03 -.477E+02 0.116E+03 -.245E+03 -.343E+02 0.654E+01 -.224E+01 0.462E-04 -.136E-03 -.672E-04 0.254E+03 -.230E+03 -.548E+02 -.240E+03 0.264E+03 0.473E+02 -.152E+02 -.337E+02 0.777E+01 0.140E-03 -.692E-04 0.123E-03 0.622E+02 -.295E+02 0.213E+03 -.862E+02 0.126E+02 -.214E+03 0.262E+02 0.197E+02 -.130E+01 0.141E-03 0.536E-04 -.105E-03 -.252E+03 0.769E+02 -.506E+01 0.258E+03 -.815E+02 0.903E+01 -.558E+01 0.148E+01 -.440E+01 0.741E-04 -.613E-04 -.112E-03 -.674E+02 -.964E+02 0.256E+03 0.563E+02 0.631E+02 -.261E+03 0.115E+02 0.340E+02 0.419E+01 0.530E-04 -.157E-03 -.111E-03 -.289E+03 -.209E+03 0.368E+01 0.316E+03 0.205E+03 -.309E+02 -.269E+02 0.476E+01 0.279E+02 -.475E-04 -.204E-03 0.447E-04 -.271E+02 0.910E+02 -.425E+02 0.286E+02 -.924E+02 0.475E+02 -.255E+01 0.478E+00 -.426E+01 -.116E-03 -.869E-04 0.679E-04 0.860E+02 0.406E+02 -.211E+03 -.856E+02 -.570E+02 0.217E+03 -.587E+00 0.176E+02 -.619E+01 -.116E-03 0.113E-03 -.242E-04 -.706E+02 -.151E+03 0.153E+03 0.622E+02 0.160E+03 -.155E+03 0.131E+02 -.119E+02 0.379E+01 0.583E-04 0.366E-04 -.572E-04 -.426E+02 0.114E+03 0.110E+02 0.406E+02 -.114E+03 -.108E+02 0.235E+01 0.930E-01 0.967E-01 0.733E-04 -.151E-04 -.252E-04 -.885E+02 0.955E+02 -.209E+03 0.790E+02 -.102E+03 0.213E+03 0.117E+02 0.517E+01 -.296E+01 0.119E-03 -.800E-04 -.126E-03 -.766E+02 0.182E+03 0.104E+03 0.624E+02 -.184E+03 -.110E+03 0.140E+02 0.101E+01 0.623E+01 -.281E-04 0.117E-03 0.475E-04 0.471E+02 0.284E+02 -.734E+02 -.486E+02 -.312E+02 0.777E+02 0.147E+01 0.271E+01 -.428E+01 -.659E-06 -.765E-06 0.313E-04 0.126E+02 -.751E+02 -.431E+02 -.113E+02 0.799E+02 0.449E+02 -.134E+01 -.480E+01 -.179E+01 0.269E-05 -.600E-05 0.279E-04 0.470E+02 -.496E+02 0.783E+02 -.526E+02 0.532E+02 -.820E+02 0.582E+01 -.364E+01 0.375E+01 -.654E-04 0.241E-04 -.430E-04 0.296E+02 0.648E+02 -.500E+02 -.304E+02 -.671E+02 0.549E+02 0.740E+00 0.233E+01 -.484E+01 0.188E-04 -.255E-05 0.119E-04 -.323E+02 0.621E+02 0.338E+02 0.370E+02 -.640E+02 -.358E+02 -.465E+01 0.191E+01 0.196E+01 0.130E-04 -.181E-04 0.569E-05 0.525E+02 0.597E+02 0.418E+02 -.565E+02 -.615E+02 -.452E+02 0.390E+01 0.168E+01 0.332E+01 0.148E-04 -.609E-05 -.517E-05 0.743E+02 0.143E+02 0.472E+02 -.782E+02 -.138E+02 -.509E+02 0.391E+01 -.584E+00 0.367E+01 0.278E-04 0.431E-05 0.133E-05 0.594E+02 0.405E+02 -.476E+02 -.616E+02 -.423E+02 0.521E+02 0.227E+01 0.173E+01 -.450E+01 0.178E-04 0.215E-04 0.538E-05 0.592E+01 0.685E+02 0.278E+02 -.273E+01 -.724E+02 -.295E+02 -.320E+01 0.398E+01 0.171E+01 0.884E-05 0.205E-04 -.483E-05 0.675E+02 -.577E+02 0.937E+02 -.717E+02 0.612E+02 -.989E+02 0.451E+01 -.363E+01 0.551E+01 0.799E-05 -.204E-04 -.198E-04 0.114E+03 0.162E+01 -.452E+02 -.121E+03 -.339E+01 0.483E+02 0.704E+01 0.193E+01 -.327E+01 0.852E-04 0.151E-04 -.309E-05 0.219E+02 -.217E+02 0.482E+02 -.222E+02 0.229E+02 -.521E+02 0.274E+00 0.108E+00 0.210E+01 -.231E-04 -.174E-05 0.520E-05 0.320E+01 -.606E+02 -.379E+02 -.301E+01 0.617E+02 0.397E+02 -.360E+00 -.213E+01 -.143E+01 -.111E-04 0.129E-04 0.258E-04 -.146E+02 0.702E+01 -.798E+01 0.145E+02 -.707E+01 0.724E+01 -.135E+01 -.676E-01 -.128E+01 -.102E-04 -.149E-04 -.719E-05 -.865E+01 0.344E+02 0.447E+02 0.882E+01 -.359E+02 -.466E+02 -.102E+01 0.169E+01 0.215E+01 -.131E-04 -.105E-04 0.100E-04 0.274E+02 0.606E+02 -.800E+01 -.286E+02 -.620E+02 0.751E+01 0.168E+01 0.200E+01 0.923E+00 -.643E-05 -.743E-05 -.869E-05 -.165E+02 0.384E+02 -.326E+02 0.185E+02 -.392E+02 0.333E+02 -.238E+01 0.123E+01 -.111E+01 -.234E-04 -.625E-06 -.210E-04 0.824E+02 -.228E+02 -.277E+02 -.880E+02 0.250E+02 0.267E+02 0.617E+01 -.252E+01 0.112E+01 0.193E-04 0.275E-06 0.121E-04 -.195E+02 -.455E+02 -.742E+02 0.223E+02 0.489E+02 0.775E+02 -.306E+01 -.417E+01 -.407E+01 -.454E-04 -.408E-05 -.366E-04 -.477E+02 -.230E+02 0.162E+02 0.476E+02 0.231E+02 -.169E+02 -.279E+01 -.171E+00 -.555E+00 0.107E-04 0.584E-05 -.117E-04 0.102E+02 -.749E+02 0.433E+01 -.100E+02 0.768E+02 -.576E+01 -.746E+00 -.250E+01 0.267E+00 -.148E-04 0.183E-04 0.192E-04 -.175E+02 -.166E+02 -.747E+02 0.172E+02 0.173E+02 0.785E+02 0.234E+01 0.391E-01 -.395E+01 0.883E-05 0.799E-05 -.604E-05 -.947E+02 0.368E+01 -.912E+01 0.973E+02 -.391E+01 0.916E+01 -.463E+01 0.304E+00 0.163E+00 -.182E-04 -.433E-05 -.171E-04 -.171E+02 -.348E+02 0.890E+02 0.172E+02 0.350E+02 -.888E+02 -.129E+01 -.270E+01 0.350E+01 0.239E-04 0.131E-04 -.334E-04 -.421E+01 -.264E+02 -.686E+02 0.379E+01 0.256E+02 0.670E+02 -.308E+00 -.105E+01 -.243E+01 -.366E-05 0.174E-04 0.912E-05 0.391E+01 0.199E+02 -.416E+02 -.519E+01 -.179E+02 0.425E+02 -.449E+00 0.200E+01 0.251E+00 -.277E-05 -.500E-05 0.728E-05 0.498E+02 -.297E+02 -.742E+01 -.496E+02 0.291E+02 0.837E+01 0.235E+01 -.989E+00 0.171E+01 -.125E-04 0.148E-04 0.282E-05 0.133E+02 -.801E+02 0.144E+02 -.134E+02 0.846E+02 -.164E+02 0.279E+00 -.477E+01 0.205E+01 -.153E-05 -.469E-04 0.169E-04 0.567E+01 -.366E+02 -.709E+02 -.550E+01 0.372E+02 0.761E+02 -.133E+00 -.707E+00 -.529E+01 0.433E-05 -.149E-04 0.167E-04 0.626E+02 -.133E+02 0.191E+01 -.669E+02 0.110E+02 -.305E+01 0.479E+01 0.212E+01 0.110E+01 0.520E-05 -.121E-04 0.618E-05 -.267E+02 -.829E+02 0.904E+02 0.279E+02 0.880E+02 -.950E+02 -.134E+01 -.567E+01 0.514E+01 -.252E-05 -.626E-04 0.273E-05 -.305E+02 -.785E+02 -.793E+02 0.305E+02 0.823E+02 0.845E+02 0.196E+00 -.437E+01 -.615E+01 -.666E-05 -.550E-04 -.697E-05 -.436E+02 0.134E+02 0.535E+02 0.441E+02 -.136E+02 -.560E+02 -.535E+00 0.107E+00 0.291E+01 0.181E-04 -.618E-06 -.436E-05 -.716E+02 0.296E+02 -.175E+02 0.739E+02 -.306E+02 0.190E+02 -.240E+01 0.815E+00 -.172E+01 0.441E-05 -.965E-05 -.140E-04 0.340E+02 0.456E+02 0.110E+01 -.365E+02 -.469E+02 -.120E+00 0.261E+01 0.132E+01 -.931E+00 -.105E-04 -.749E-05 -.110E-05 0.384E+01 0.281E-02 0.528E+02 -.433E+01 0.162E+01 -.550E+02 0.549E+00 -.178E+01 0.239E+01 0.973E-05 -.313E-05 0.617E-05 0.308E+02 -.525E+01 -.309E+02 -.331E+02 0.735E+01 0.312E+02 0.220E+01 -.213E+01 -.636E+00 0.187E-05 -.629E-05 -.159E-04 0.158E+02 0.586E+02 -.241E+02 -.168E+02 -.613E+02 0.244E+02 0.119E+01 0.278E+01 -.288E+00 0.767E-05 -.426E-05 -.252E-04 -.255E+02 -.542E+02 -.588E+02 0.263E+02 0.611E+02 0.608E+02 -.836E+00 -.694E+01 -.191E+01 0.145E-04 -.235E-04 -.206E-04 -.752E+02 0.545E+02 -.470E+02 0.786E+02 -.568E+02 0.481E+02 -.488E+01 0.335E+01 -.164E+01 0.196E-05 0.165E-05 -.290E-04 -.717E+02 0.115E+02 0.658E+02 0.772E+02 -.987E+01 -.710E+02 -.530E+01 -.157E+01 0.489E+01 -.351E-04 0.176E-04 0.425E-04 -.355E+02 0.846E+02 -.310E+02 0.374E+02 -.902E+02 0.352E+02 -.190E+01 0.550E+01 -.418E+01 -.252E-04 0.758E-04 -.236E-04 ----------------------------------------------------------------------------------------------- 0.223E+02 -.398E+02 -.130E+02 -.519E-12 -.242E-12 -.291E-12 -.223E+02 0.398E+02 0.130E+02 0.554E-03 -.975E-03 -.232E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.82172 10.49369 5.20015 -0.227030 -0.023822 0.028572 8.41368 7.87880 4.49156 -0.003036 -0.009835 0.023542 4.50915 9.06447 3.72788 -0.023302 -0.025045 -0.003447 19.76812 12.95069 6.99431 -0.816723 0.854229 0.440532 17.22045 11.68813 8.09122 -1.335354 -0.503273 0.610362 17.48658 15.52867 6.96582 0.489857 -0.114906 -0.054446 8.39551 9.73941 4.56055 0.380529 0.281413 0.462390 5.44235 10.66445 3.99528 -0.069904 -0.129538 0.007735 11.02870 10.66076 5.70281 0.652064 1.515314 1.997330 13.15725 9.08449 4.92690 3.146130 3.273632 1.890173 11.53462 8.32842 7.60811 0.077750 -1.141180 -0.518529 18.46464 11.69305 6.68588 -1.978953 0.101896 -2.523713 19.07828 14.64746 6.26546 0.134664 -0.512669 0.154445 18.75970 8.44857 6.20926 0.293216 1.219099 -0.080025 16.74652 6.45641 5.16345 -0.250580 0.505656 -0.206196 16.63140 7.35769 8.12520 -0.501195 -0.071511 -0.620907 8.82985 10.36213 3.09292 -0.339624 0.055061 -0.104520 9.46439 10.27647 5.72753 -1.162506 -0.666373 -0.108992 6.18831 11.21361 2.60203 -0.303064 0.219232 -0.439672 4.38480 11.86495 4.42041 -0.743829 0.088649 0.242186 17.48133 11.81852 5.21950 2.189796 2.854708 -1.986162 18.77333 10.11482 6.60916 1.068385 -3.140441 -0.421715 18.80045 14.36196 4.63550 0.467580 0.711538 -0.395430 20.40894 15.65901 6.43175 -0.502896 0.782146 0.766853 11.94262 9.25830 6.11909 -1.022589 -0.926074 0.762395 10.73398 9.09923 8.93336 -0.205240 1.215628 0.159561 12.78207 11.32167 4.28330 4.768772 -2.968934 1.873761 17.32824 7.46848 6.49333 0.284182 0.296453 0.267148 17.71415 7.73581 9.37101 2.164700 -1.044019 1.043804 17.77444 5.20942 4.56756 -0.144504 -0.162884 0.326565 6.50607 9.91812 6.08536 -0.082078 -0.001779 0.004706 7.10120 11.50074 5.56192 -0.022404 -0.083328 -0.068288 8.07873 10.81681 2.64056 0.249111 -0.095806 0.086800 8.25481 7.41607 5.47567 -0.021180 0.019934 0.030472 9.36528 7.49747 4.09164 -0.007359 0.049272 -0.022306 7.61344 7.54583 3.81814 -0.059835 -0.142174 -0.080024 3.71290 9.19295 2.98096 -0.046727 -0.038563 -0.048169 4.04034 8.72137 4.66512 0.010123 0.012326 -0.025901 5.17237 8.25733 3.38010 -0.010811 0.032776 -0.007945 5.61359 11.65133 1.93866 0.308727 -0.205411 0.311218 3.53056 11.59845 4.81841 0.420976 0.159604 -0.203806 11.45966 11.08370 4.26188 -0.047816 1.241980 -1.850705 11.22392 11.90059 6.64413 -0.171035 -1.029116 0.370941 14.50789 9.05349 6.07412 -1.489522 -0.118132 -2.016409 13.58602 8.16165 3.78842 -0.849529 0.180296 0.232333 10.58114 7.21448 7.10394 0.454871 0.597195 0.434961 12.80936 7.69281 8.17862 -0.477031 0.416061 -0.395867 9.79165 9.49521 8.74984 0.561200 -0.354579 0.082284 11.22721 9.77344 9.56427 -0.269522 -0.760711 -0.717167 14.04660 11.29239 4.46369 -2.840914 -0.028728 -1.240115 11.39208 12.03158 5.02739 -0.557074 -0.604869 -1.163748 19.18980 12.91398 8.00102 2.064817 0.733296 -0.157385 20.92786 12.87077 6.96505 -2.041247 0.074715 0.203451 17.83538 12.49608 4.37613 -1.181693 -2.461468 3.748171 17.39960 12.24688 9.34806 -0.726746 -1.858869 -4.029870 17.48106 10.22940 7.97234 -1.722911 4.059951 1.158714 16.16429 12.11630 7.39946 2.598476 -1.563282 2.666626 17.44886 16.54780 6.52030 0.183941 -0.276628 0.039109 17.53073 15.67295 8.05928 0.039459 -0.067790 -0.047526 16.50162 15.07495 6.73469 0.477937 -0.213102 -0.034716 18.97541 15.10175 4.00471 -0.157445 -0.538083 0.543432 20.35404 16.22322 7.24954 0.168871 -0.489308 -0.925948 19.03031 8.35129 4.71854 -0.038625 -0.051738 0.418580 19.92515 8.00965 7.03990 -0.134886 -0.235095 -0.161370 15.48304 5.81416 5.64584 0.128079 0.042802 0.045492 16.48359 7.33566 3.96918 0.052281 -0.157913 0.211228 15.57366 8.37088 8.40079 -0.118332 -0.031436 -0.309194 16.07181 5.96977 8.25637 0.153832 0.126399 0.010536 17.84065 8.71015 9.63146 -0.032444 0.033535 0.125818 18.57062 7.15956 9.64298 -1.473749 1.009403 -0.562593 18.50843 5.42901 3.91026 0.236988 0.108331 -0.236382 18.05405 4.43649 5.16806 -0.016072 -0.024123 -0.013041 ----------------------------------------------------------------------------------- total drift: 0.022573 -0.001367 -0.011683 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -368.5641816282 eV energy without entropy= -368.5757774389 energy(sigma->0) = -368.56804690 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.508 0.013 2.194 2 0.672 1.508 0.017 2.198 3 0.672 1.505 0.017 2.193 4 0.664 1.422 0.012 2.099 5 0.659 1.244 0.008 1.911 6 0.668 1.470 0.017 2.155 7 0.672 0.967 0.331 1.970 8 0.675 0.974 0.328 1.977 9 0.648 0.995 0.332 1.975 10 0.689 0.815 0.151 1.655 11 0.673 0.937 0.210 1.820 12 0.669 0.934 0.331 1.935 13 0.665 0.901 0.286 1.853 14 0.668 0.915 0.239 1.821 15 0.677 0.971 0.231 1.879 16 0.680 0.983 0.240 1.903 17 1.245 2.944 0.010 4.199 18 1.244 2.971 0.006 4.221 19 1.242 2.947 0.010 4.199 20 1.245 2.943 0.010 4.198 21 1.254 2.828 0.006 4.089 22 1.236 2.973 0.004 4.213 23 1.245 2.934 0.010 4.188 24 1.250 2.918 0.010 4.178 25 0.981 2.187 0.007 3.175 26 0.969 2.194 0.013 3.176 27 1.087 1.819 0.006 2.913 28 0.975 2.171 0.006 3.151 29 0.962 2.224 0.013 3.199 30 0.965 2.238 0.014 3.217 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.146 0.006 0.000 0.152 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.151 0.005 0.000 0.157 41 0.152 0.005 0.000 0.158 42 0.124 0.003 0.000 0.127 43 0.143 0.001 0.000 0.143 44 0.127 0.000 0.000 0.127 45 0.141 0.001 0.000 0.141 46 0.146 0.001 0.000 0.146 47 0.145 0.001 0.000 0.146 48 0.156 0.004 0.000 0.160 49 0.153 0.003 0.000 0.157 50 0.118 0.001 0.000 0.120 51 0.120 0.002 0.000 0.122 52 0.149 0.002 0.000 0.151 53 0.144 0.002 0.000 0.146 54 0.116 0.003 0.000 0.119 55 0.120 0.001 0.000 0.121 56 0.112 0.001 0.000 0.113 57 0.124 0.001 0.000 0.125 58 0.159 0.002 0.000 0.161 59 0.161 0.002 0.000 0.164 60 0.159 0.002 0.000 0.161 61 0.149 0.005 0.000 0.155 62 0.148 0.005 0.000 0.154 63 0.149 0.001 0.000 0.149 64 0.151 0.001 0.000 0.152 65 0.151 0.001 0.000 0.151 66 0.149 0.001 0.000 0.150 67 0.151 0.001 0.000 0.152 68 0.150 0.001 0.000 0.151 69 0.160 0.004 0.000 0.164 70 0.149 0.003 0.000 0.152 71 0.163 0.004 0.000 0.167 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 32.81 54.43 2.90 90.14 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 658.841 User time (sec): 587.149 System time (sec): 71.691 Elapsed time (sec): 658.896 Maximum memory used (kb): 1292616. Average memory used (kb): N/A Minor page faults: 350967 Major page faults: 0 Voluntary context switches: 11961