vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:05:56 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.286- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.478- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.545 0.583 0.481- 55 1.07 56 1.11 57 1.12 12 1.84 6 0.590 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.275 0.489 0.293- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.369- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.455 0.473 0.369- 45 1.48 44 1.50 27 1.71 25 1.73 11 0.380 0.421 0.494- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.600 0.576 0.430- 22 1.64 21 1.66 5 1.84 4 1.88 13 0.637 0.727 0.433- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.566 0.322 0.356- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.287 0.522 0.195- 33 0.98 7 1.65 18 0.315 0.509 0.364- 9 1.65 7 1.65 19 0.198 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.281- 41 0.97 8 1.67 21 0.598 0.584 0.320- 54 0.98 12 1.66 22 0.620 0.502 0.454- 12 1.64 14 1.65 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.685 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.411- 10 1.73 9 1.75 11 1.76 26 0.351 0.459 0.579- 49 1.02 48 1.02 11 1.72 27 0.475 0.553 0.374- 50 1.04 51 1.04 10 1.71 28 0.585 0.371 0.445- 14 1.73 16 1.75 15 1.76 29 0.596 0.387 0.638- 70 1.02 69 1.02 16 1.73 30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72 31 0.209 0.497 0.394- 1 1.10 32 0.228 0.577 0.359- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.267 0.373 0.352- 2 1.10 35 0.304 0.377 0.259- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.298- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.110 0.583 0.307- 20 0.97 42 0.382 0.558 0.279- 9 1.49 43 0.365 0.597 0.430- 9 1.49 44 0.479 0.421 0.423- 10 1.50 45 0.457 0.456 0.273- 10 1.48 46 0.349 0.372 0.453- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.568- 26 1.02 49 0.367 0.489 0.623- 26 1.02 50 0.500 0.568 0.330- 27 1.04 51 0.482 0.576 0.435- 27 1.04 52 0.635 0.641 0.551- 4 1.10 53 0.674 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.98 55 0.543 0.572 0.551- 5 1.07 56 0.523 0.545 0.449- 5 1.11 57 0.529 0.632 0.468- 5 1.12 58 0.589 0.827 0.448- 6 1.10 59 0.592 0.783 0.550- 6 1.10 60 0.558 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.493- 24 0.97 63 0.642 0.418 0.329- 14 1.49 64 0.670 0.403 0.481- 14 1.49 65 0.524 0.290 0.389- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.653- 29 1.02 70 0.623 0.358 0.651- 29 1.02 71 0.625 0.270 0.274- 30 1.02 72 0.610 0.222 0.360- 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) 0.220654220 0.525849290 0.335086090 0.272626660 0.395679180 0.286202710 0.142427140 0.454633500 0.236329640 0.639578940 0.639952180 0.477543110 0.544539240 0.582560490 0.481147030 0.589597090 0.777073310 0.477465490 0.274618970 0.488855390 0.293248220 0.173972680 0.534352750 0.254084630 0.366044280 0.537970930 0.369328020 0.454602960 0.473311450 0.369424750 0.380302910 0.421098690 0.494034530 0.600170830 0.576197530 0.430280450 0.637197850 0.726624450 0.432809860 0.630301290 0.423346540 0.426013260 0.565586770 0.321783890 0.355584450 0.560198120 0.367978080 0.550149400 0.287213470 0.522055480 0.195467970 0.314571290 0.509183740 0.364203190 0.198463400 0.560185940 0.159787650 0.138611920 0.595486720 0.280947430 0.597641550 0.584372160 0.320005510 0.619699410 0.501513710 0.453964260 0.632849410 0.715837030 0.322280020 0.684788750 0.767957730 0.448428050 0.400929750 0.475180240 0.410823220 0.351327960 0.458705750 0.579062620 0.475156260 0.552787610 0.373611710 0.585052000 0.371476210 0.444567900 0.595670550 0.386804560 0.637766480 0.600423240 0.259491160 0.318408670 0.209052730 0.497241850 0.393556780 0.228488090 0.576671470 0.359259100 0.261656100 0.542067380 0.164727230 0.267476790 0.372729240 0.352080980 0.304355240 0.376683130 0.259426390 0.245858600 0.378577010 0.241509640 0.115911140 0.460800390 0.186267690 0.126897180 0.436868680 0.298497760 0.164840710 0.414829770 0.212694850 0.179985020 0.583259630 0.116570000 0.110243520 0.583141630 0.307041470 0.382448190 0.558048540 0.279383630 0.364924630 0.596924400 0.430353450 0.479287150 0.421365790 0.422641630 0.457392190 0.456255030 0.273299890 0.348938680 0.371780640 0.453436320 0.419901870 0.386705240 0.532993540 0.319696580 0.475241600 0.568183640 0.367299240 0.489132290 0.623108840 0.499998310 0.568393270 0.330124340 0.481546880 0.575976550 0.434602070 0.635382720 0.641499040 0.550684230 0.673604570 0.621181140 0.465169900 0.610081290 0.626824270 0.298220840 0.543304510 0.572459120 0.551209740 0.522930430 0.544802280 0.448683320 0.528640590 0.632326010 0.468022020 0.588838220 0.827493100 0.448105270 0.591650580 0.782584280 0.550420880 0.557519270 0.752901600 0.462285430 0.640896070 0.753257580 0.284344220 0.685139000 0.803017750 0.493053230 0.641900540 0.418470680 0.329358140 0.669538840 0.403152360 0.480899700 0.523685130 0.290120590 0.388593680 0.557288250 0.365008840 0.276113590 0.523223860 0.417390180 0.557064620 0.543147420 0.298616480 0.562473910 0.602135300 0.435393490 0.652658820 0.622598060 0.357642700 0.650794490 0.625111300 0.270481570 0.274202070 0.610044100 0.221680690 0.359634460 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) 0.22065422 0.52584929 0.33508609 0.27262666 0.39567918 0.28620271 0.14242714 0.45463350 0.23632964 0.63957894 0.63995218 0.47754311 0.54453924 0.58256049 0.48114703 0.58959709 0.77707331 0.47746549 0.27461897 0.48885539 0.29324822 0.17397268 0.53435275 0.25408463 0.36604428 0.53797093 0.36932802 0.45460296 0.47331145 0.36942475 0.38030291 0.42109869 0.49403453 0.60017083 0.57619753 0.43028045 0.63719785 0.72662445 0.43280986 0.63030129 0.42334654 0.42601326 0.56558677 0.32178389 0.35558445 0.56019812 0.36797808 0.55014940 0.28721347 0.52205548 0.19546797 0.31457129 0.50918374 0.36420319 0.19846340 0.56018594 0.15978765 0.13861192 0.59548672 0.28094743 0.59764155 0.58437216 0.32000551 0.61969941 0.50151371 0.45396426 0.63284941 0.71583703 0.32228002 0.68478875 0.76795773 0.44842805 0.40092975 0.47518024 0.41082322 0.35132796 0.45870575 0.57906262 0.47515626 0.55278761 0.37361171 0.58505200 0.37147621 0.44456790 0.59567055 0.38680456 0.63776648 0.60042324 0.25949116 0.31840867 0.20905273 0.49724185 0.39355678 0.22848809 0.57667147 0.35925910 0.26165610 0.54206738 0.16472723 0.26747679 0.37272924 0.35208098 0.30435524 0.37668313 0.25942639 0.24585860 0.37857701 0.24150964 0.11591114 0.46080039 0.18626769 0.12689718 0.43686868 0.29849776 0.16484071 0.41482977 0.21269485 0.17998502 0.58325963 0.11657000 0.11024352 0.58314163 0.30704147 0.38244819 0.55804854 0.27938363 0.36492463 0.59692440 0.43035345 0.47928715 0.42136579 0.42264163 0.45739219 0.45625503 0.27329989 0.34893868 0.37178064 0.45343632 0.41990187 0.38670524 0.53299354 0.31969658 0.47524160 0.56818364 0.36729924 0.48913229 0.62310884 0.49999831 0.56839327 0.33012434 0.48154688 0.57597655 0.43460207 0.63538272 0.64149904 0.55068423 0.67360457 0.62118114 0.46516990 0.61008129 0.62682427 0.29822084 0.54330451 0.57245912 0.55120974 0.52293043 0.54480228 0.44868332 0.52864059 0.63232601 0.46802202 0.58883822 0.82749310 0.44810527 0.59165058 0.78258428 0.55042088 0.55751927 0.75290160 0.46228543 0.64089607 0.75325758 0.28434422 0.68513900 0.80301775 0.49305323 0.64190054 0.41847068 0.32935814 0.66953884 0.40315236 0.48089970 0.52368513 0.29012059 0.38859368 0.55728825 0.36500884 0.27611359 0.52322386 0.41739018 0.55706462 0.54314742 0.29861648 0.56247391 0.60213530 0.43539349 0.65265882 0.62259806 0.35764270 0.65079449 0.62511130 0.27048157 0.27420207 0.61004410 0.22168069 0.35963446 position of ions in cartesian coordinates (Angst): 6.61962660 10.51698580 5.02629135 8.17879980 7.91358360 4.29304065 4.27281420 9.09267000 3.54494460 19.18736820 12.79904360 7.16314665 16.33617720 11.65120980 7.21720545 17.68791270 15.54146620 7.16198235 8.23856910 9.77710780 4.39872330 5.21918040 10.68705500 3.81126945 10.98132840 10.75941860 5.53992030 13.63808880 9.46622900 5.54137125 11.40908730 8.42197380 7.41051795 18.00512490 11.52395060 6.45420675 19.11593550 14.53248900 6.49214790 18.90903870 8.46693080 6.39019890 16.96760310 6.43567780 5.33376675 16.80594360 7.35956160 8.25224100 8.61640410 10.44110960 2.93201955 9.43713870 10.18367480 5.46304785 5.95390200 11.20371880 2.39681475 4.15835760 11.90973440 4.21421145 17.92924650 11.68744320 4.80008265 18.59098230 10.03027420 6.80946390 18.98548230 14.31674060 4.83420030 20.54366250 15.35915460 6.72642075 12.02789250 9.50360480 6.16234830 10.53983880 9.17411500 8.68593930 14.25468780 11.05575220 5.60417565 17.55156000 7.42952420 6.66851850 17.87011650 7.73609120 9.56649720 18.01269720 5.18982320 4.77613005 6.27158190 9.94483700 5.90335170 6.85464270 11.53342940 5.38888650 7.84968300 10.84134760 2.47090845 8.02430370 7.45458480 5.28121470 9.13065720 7.53366260 3.89139585 7.37575800 7.57154020 3.62264460 3.47733420 9.21600780 2.79401535 3.80691540 8.73737360 4.47746640 4.94522130 8.29659540 3.19042275 5.39955060 11.66519260 1.74855000 3.30730560 11.66283260 4.60562205 11.47344570 11.16097080 4.19075445 10.94773890 11.93848800 6.45530175 14.37861450 8.42731580 6.33962445 13.72176570 9.12510060 4.09949835 10.46816040 7.43561280 6.80154480 12.59705610 7.73410480 7.99490310 9.59089740 9.50483200 8.52275460 11.01897720 9.78264580 9.34663260 14.99994930 11.36786540 4.95186510 14.44640640 11.51953100 6.51903105 19.06148160 12.82998080 8.26026345 20.20813710 12.42362280 6.97754850 18.30243870 12.53648540 4.47331260 16.29913530 11.44918240 8.26814610 15.68791290 10.89604560 6.73024980 15.85921770 12.64652020 7.02033030 17.66514660 16.54986200 6.72157905 17.74951740 15.65168560 8.25631320 16.72557810 15.05803200 6.93428145 19.22688210 15.06515160 4.26516330 20.55417000 16.06035500 7.39579845 19.25701620 8.36941360 4.94037210 20.08616520 8.06304720 7.21349550 15.71055390 5.80241180 5.82890520 16.71864750 7.30017680 4.14170385 15.69671580 8.34780360 8.35596930 16.29442260 5.97232960 8.43710865 18.06405900 8.70786980 9.78988230 18.67794180 7.15285400 9.76191735 18.75333900 5.40963140 4.11303105 18.30132300 4.43361380 5.39451690 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2388 Maximum index for augmentation-charges 1430 (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) : 0.1452281E+04 (-0.4425667E+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 = 15348.19656559 -Hartree energ DENC = -20862.29608923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74348617 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05666948 eigenvalues EBANDS = -1104.15624724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.28099800 eV energy without entropy = 1452.33766747 energy(sigma->0) = 1452.29988782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220999E+04 (-0.1146060E+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 = 15348.19656559 -Hartree energ DENC = -20862.29608923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74348617 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05746250 eigenvalues EBANDS = -2325.26964361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.28173360 eV energy without entropy = 231.22427110 energy(sigma->0) = 231.26257944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906728E+03 (-0.5872013E+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 = 15348.19656559 -Hartree energ DENC = -20862.29608923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74348617 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03181000 eigenvalues EBANDS = -2915.91681002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.39108531 eV energy without entropy = -359.42289530 energy(sigma->0) = -359.40168864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7273179E+02 (-0.7244335E+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 = 15348.19656559 -Hartree energ DENC = -20862.29608923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74348617 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939055 eigenvalues EBANDS = -2988.65618093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.12287566 eV energy without entropy = -432.16226621 energy(sigma->0) = -432.13600585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1656328E+01 (-0.1653174E+01) number of electron 183.9999906 magnetization augmentation part 8.2724896 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -20862.29608923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74348617 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03971827 eigenvalues EBANDS = -2990.31283663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.77920364 eV energy without entropy = -433.81892192 energy(sigma->0) = -433.79244307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4564076E+02 (-0.1464109E+02) number of electron 183.9999926 magnetization augmentation part 6.3841354 magnetization Broyden mixing: rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01 rms(prec ) = 0.21177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21289.42518420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.86696705 PAW double counting = 10140.87692256 -9995.37881826 entropy T*S EENTRO = 0.05428139 eigenvalues EBANDS = -2537.57087841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.13843867 eV energy without entropy = -388.19272006 energy(sigma->0) = -388.15653247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463881E+01 (-0.1331867E+01) number of electron 183.9999930 magnetization augmentation part 6.0987410 magnetization Broyden mixing: rms(total) = 0.10380E+01 rms(broyden)= 0.10377E+01 rms(prec ) = 0.10629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21433.22966263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.00875666 PAW double counting = 15066.91128372 -14922.14391977 entropy T*S EENTRO = 0.03505494 eigenvalues EBANDS = -2397.69434189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.67455780 eV energy without entropy = -384.70961274 energy(sigma->0) = -384.68624278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1450896E+01 (-0.1909182E+00) number of electron 183.9999929 magnetization augmentation part 6.1885675 magnetization Broyden mixing: rms(total) = 0.43058E+00 rms(broyden)= 0.43052E+00 rms(prec ) = 0.44973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.2622 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21507.63371831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.00209376 PAW double counting = 17332.30726204 -17187.76141706 entropy T*S EENTRO = 0.05165417 eigenvalues EBANDS = -2325.62780749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22366170 eV energy without entropy = -383.27531588 energy(sigma->0) = -383.24087976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5337784E+00 (-0.9480720E-01) number of electron 183.9999928 magnetization augmentation part 6.1648183 magnetization Broyden mixing: rms(total) = 0.11746E+00 rms(broyden)= 0.11732E+00 rms(prec ) = 0.13676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 2.3076 1.0386 0.9756 0.9756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21590.44826400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05818686 PAW double counting = 18997.60584492 -18853.35862666 entropy T*S EENTRO = 0.03808979 eigenvalues EBANDS = -2246.02338544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68988335 eV energy without entropy = -382.72797314 energy(sigma->0) = -382.70257995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5313153E-01 (-0.2647918E-01) number of electron 183.9999929 magnetization augmentation part 6.1539105 magnetization Broyden mixing: rms(total) = 0.86581E-01 rms(broyden)= 0.86469E-01 rms(prec ) = 0.10281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 2.2891 1.2215 0.9014 0.9014 0.7878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21609.58274915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58977315 PAW double counting = 19088.34788612 -18944.07814283 entropy T*S EENTRO = 0.03802573 eigenvalues EBANDS = -2227.38981602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63675182 eV energy without entropy = -382.67477755 energy(sigma->0) = -382.64942706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2853655E-01 (-0.5092542E-02) number of electron 183.9999929 magnetization augmentation part 6.1510882 magnetization Broyden mixing: rms(total) = 0.67737E-01 rms(broyden)= 0.67671E-01 rms(prec ) = 0.83737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 2.2132 1.4711 1.0410 1.0410 0.6930 0.6930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21620.06567899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77554651 PAW double counting = 19086.95881091 -18942.65028170 entropy T*S EENTRO = 0.04340315 eigenvalues EBANDS = -2217.10828633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60821527 eV energy without entropy = -382.65161842 energy(sigma->0) = -382.62268299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1517454E-01 (-0.6819644E-02) number of electron 183.9999929 magnetization augmentation part 6.1529035 magnetization Broyden mixing: rms(total) = 0.49901E-01 rms(broyden)= 0.49821E-01 rms(prec ) = 0.64719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 2.0856 2.0856 1.1154 1.1154 0.8211 0.5661 0.5661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21632.98619985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96846310 PAW double counting = 19064.60285283 -18920.25081008 entropy T*S EENTRO = 0.04610516 eigenvalues EBANDS = -2204.41172308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59304073 eV energy without entropy = -382.63914589 energy(sigma->0) = -382.60840912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1961665E-01 (-0.1667924E-02) number of electron 183.9999929 magnetization augmentation part 6.1502277 magnetization Broyden mixing: rms(total) = 0.47548E-01 rms(broyden)= 0.47519E-01 rms(prec ) = 0.59482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2439 2.4078 2.4078 1.1340 1.1340 0.8984 0.6896 0.6896 0.5903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21649.21980421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26081852 PAW double counting = 19069.92819606 -18925.53953089 entropy T*S EENTRO = 0.05267167 eigenvalues EBANDS = -2188.49404641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57342409 eV energy without entropy = -382.62609576 energy(sigma->0) = -382.59098131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4042665E-02 (-0.2864491E-02) number of electron 183.9999929 magnetization augmentation part 6.1466312 magnetization Broyden mixing: rms(total) = 0.64695E-01 rms(broyden)= 0.64497E-01 rms(prec ) = 0.73888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 2.5054 2.5054 1.0786 1.0786 0.9968 0.9968 0.6268 0.4880 0.4880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21663.44605098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45632704 PAW double counting = 19043.25059845 -18898.83251306 entropy T*S EENTRO = 0.04970483 eigenvalues EBANDS = -2174.48571889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56938142 eV energy without entropy = -382.61908625 energy(sigma->0) = -382.58594970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2556579E-02 (-0.1206405E-02) number of electron 183.9999929 magnetization augmentation part 6.1466492 magnetization Broyden mixing: rms(total) = 0.29064E-01 rms(broyden)= 0.28925E-01 rms(prec ) = 0.36072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 2.6464 2.6464 1.0969 1.0969 1.0621 1.0621 0.6072 0.6072 0.4505 0.4505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21669.55115356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53409080 PAW double counting = 19038.19801838 -18893.77247012 entropy T*S EENTRO = 0.05297247 eigenvalues EBANDS = -2168.46655400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56682484 eV energy without entropy = -382.61979731 energy(sigma->0) = -382.58448233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2727847E-02 (-0.6910466E-03) number of electron 183.9999929 magnetization augmentation part 6.1445620 magnetization Broyden mixing: rms(total) = 0.14695E-01 rms(broyden)= 0.14635E-01 rms(prec ) = 0.21452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2331 3.3921 2.5499 1.3051 1.3051 1.0256 1.0256 0.6756 0.6756 0.6634 0.4731 0.4731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21677.56608798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63657924 PAW double counting = 19032.10155208 -18887.66792295 entropy T*S EENTRO = 0.05268510 eigenvalues EBANDS = -2160.56462936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56955269 eV energy without entropy = -382.62223779 energy(sigma->0) = -382.58711439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7041498E-02 (-0.4406927E-03) number of electron 183.9999929 magnetization augmentation part 6.1437725 magnetization Broyden mixing: rms(total) = 0.14201E-01 rms(broyden)= 0.14166E-01 rms(prec ) = 0.18356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 3.6638 2.4435 1.4329 1.1994 1.1994 1.0643 1.0643 0.6676 0.6676 0.6120 0.4740 0.4740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21687.03484523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72399070 PAW double counting = 19014.86571430 -18870.42134521 entropy T*S EENTRO = 0.05093347 eigenvalues EBANDS = -2151.19931340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57659419 eV energy without entropy = -382.62752766 energy(sigma->0) = -382.59357201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9392290E-02 (-0.2749518E-03) number of electron 183.9999929 magnetization augmentation part 6.1445280 magnetization Broyden mixing: rms(total) = 0.99458E-02 rms(broyden)= 0.99180E-02 rms(prec ) = 0.12724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 4.3385 2.4699 1.6670 1.6670 1.0868 1.0868 1.0026 1.0026 0.6843 0.6843 0.5358 0.4871 0.4871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21692.55915275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75852189 PAW double counting = 19015.09645023 -18870.65048381 entropy T*S EENTRO = 0.05150660 eigenvalues EBANDS = -2145.72109982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58598648 eV energy without entropy = -382.63749308 energy(sigma->0) = -382.60315534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1069335E-01 (-0.1367882E-03) number of electron 183.9999929 magnetization augmentation part 6.1446112 magnetization Broyden mixing: rms(total) = 0.71594E-02 rms(broyden)= 0.71539E-02 rms(prec ) = 0.86993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 5.4631 2.5636 2.2467 1.5328 1.1667 1.1667 0.9972 0.9972 0.8966 0.6743 0.6743 0.5404 0.4807 0.4807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21698.50673732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77842454 PAW double counting = 19008.96067481 -18864.51074942 entropy T*S EENTRO = 0.05129249 eigenvalues EBANDS = -2139.80785611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59667983 eV energy without entropy = -382.64797232 energy(sigma->0) = -382.61377733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6302599E-02 (-0.9792887E-04) number of electron 183.9999929 magnetization augmentation part 6.1444195 magnetization Broyden mixing: rms(total) = 0.43764E-02 rms(broyden)= 0.43442E-02 rms(prec ) = 0.52490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 5.7904 2.6082 2.4096 1.2947 1.2947 1.2889 1.0769 1.0769 0.8066 0.8066 0.6784 0.6784 0.5493 0.4803 0.4803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21701.32020111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78815092 PAW double counting = 19009.04294143 -18864.59270854 entropy T*S EENTRO = 0.05206351 eigenvalues EBANDS = -2137.01149982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60298243 eV energy without entropy = -382.65504594 energy(sigma->0) = -382.62033693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4435865E-02 (-0.3681189E-04) number of electron 183.9999929 magnetization augmentation part 6.1440872 magnetization Broyden mixing: rms(total) = 0.38914E-02 rms(broyden)= 0.38887E-02 rms(prec ) = 0.45361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 6.2185 2.7973 2.4978 1.4745 1.4745 1.1583 1.0177 1.0177 0.9126 0.9126 0.8710 0.6704 0.6704 0.5427 0.4803 0.4803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21702.06887808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78439016 PAW double counting = 19012.99174181 -18868.54253709 entropy T*S EENTRO = 0.05196585 eigenvalues EBANDS = -2136.26237212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60741829 eV energy without entropy = -382.65938414 energy(sigma->0) = -382.62474024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2977349E-02 (-0.1156170E-04) number of electron 183.9999929 magnetization augmentation part 6.1440823 magnetization Broyden mixing: rms(total) = 0.28921E-02 rms(broyden)= 0.28899E-02 rms(prec ) = 0.34132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 6.8372 3.2190 2.3362 1.6244 1.6244 1.3454 1.0299 1.0299 0.9808 0.9808 0.8749 0.8749 0.6765 0.6765 0.5419 0.4802 0.4802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21702.70711699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78167491 PAW double counting = 19016.46248151 -18872.01335856 entropy T*S EENTRO = 0.05201854 eigenvalues EBANDS = -2135.62436623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61039564 eV energy without entropy = -382.66241418 energy(sigma->0) = -382.62773515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3134747E-02 (-0.1710298E-04) number of electron 183.9999929 magnetization augmentation part 6.1441396 magnetization Broyden mixing: rms(total) = 0.25225E-02 rms(broyden)= 0.25134E-02 rms(prec ) = 0.28995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5691 7.4821 3.7692 2.4391 2.4391 1.3193 1.3193 0.9613 0.9613 1.0489 1.0489 1.0974 0.6761 0.6761 0.7524 0.7524 0.4802 0.4802 0.5407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.15529730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77489115 PAW double counting = 19017.51428222 -18873.06498125 entropy T*S EENTRO = 0.05176496 eigenvalues EBANDS = -2135.17246136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61353039 eV energy without entropy = -382.66529535 energy(sigma->0) = -382.63078537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1981412E-02 (-0.1336833E-04) number of electron 183.9999929 magnetization augmentation part 6.1440975 magnetization Broyden mixing: rms(total) = 0.14025E-02 rms(broyden)= 0.13946E-02 rms(prec ) = 0.15931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5631 7.6366 3.9828 2.4026 2.4026 1.4364 1.4364 1.0145 1.0145 1.0854 1.0854 0.6762 0.6762 0.8819 0.8819 0.8682 0.4802 0.4802 0.5399 0.7172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.39641395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77142997 PAW double counting = 19018.78019347 -18874.33088641 entropy T*S EENTRO = 0.05173639 eigenvalues EBANDS = -2134.92984245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61551180 eV energy without entropy = -382.66724819 energy(sigma->0) = -382.63275726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5906700E-03 (-0.2072454E-05) number of electron 183.9999929 magnetization augmentation part 6.1440412 magnetization Broyden mixing: rms(total) = 0.75692E-03 rms(broyden)= 0.75523E-03 rms(prec ) = 0.89888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6122 7.8861 4.5153 2.5421 2.5421 1.5439 1.5439 1.2270 1.2270 0.9742 0.9742 0.9664 0.9664 1.0386 0.6761 0.6761 0.4802 0.4802 0.7225 0.7225 0.5398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.46398830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77102103 PAW double counting = 19018.48274193 -18874.03361415 entropy T*S EENTRO = 0.05180311 eigenvalues EBANDS = -2134.86233728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61610247 eV energy without entropy = -382.66790558 energy(sigma->0) = -382.63337018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6581005E-03 (-0.3581115E-05) number of electron 183.9999929 magnetization augmentation part 6.1440442 magnetization Broyden mixing: rms(total) = 0.76585E-03 rms(broyden)= 0.76404E-03 rms(prec ) = 0.85860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6272 8.0694 4.8749 2.5965 2.5965 1.9026 1.5806 1.3245 1.0077 1.0077 0.6766 0.6766 1.0221 1.0221 0.9516 0.9516 0.8746 0.8746 0.4802 0.4802 0.5392 0.6605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.51686841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77027852 PAW double counting = 19017.98768272 -18873.53853172 entropy T*S EENTRO = 0.05186781 eigenvalues EBANDS = -2134.80946068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61676057 eV energy without entropy = -382.66862838 energy(sigma->0) = -382.63404984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2209532E-03 (-0.4728322E-06) number of electron 183.9999929 magnetization augmentation part 6.1440287 magnetization Broyden mixing: rms(total) = 0.39819E-03 rms(broyden)= 0.39757E-03 rms(prec ) = 0.45560E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6587 8.4210 5.1418 2.7160 2.7160 2.2115 1.3918 1.1263 1.1263 1.1577 1.1577 0.9614 0.9614 1.0547 1.0547 0.6763 0.6763 0.8749 0.8749 0.4802 0.4802 0.5393 0.6920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.55414178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77045156 PAW double counting = 19017.59335698 -18873.14425331 entropy T*S EENTRO = 0.05182858 eigenvalues EBANDS = -2134.77249474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61698153 eV energy without entropy = -382.66881011 energy(sigma->0) = -382.63425772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1296241E-03 (-0.7629558E-06) number of electron 183.9999929 magnetization augmentation part 6.1440818 magnetization Broyden mixing: rms(total) = 0.32878E-03 rms(broyden)= 0.32816E-03 rms(prec ) = 0.36421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6315 8.3899 5.4333 2.7755 2.4347 2.2644 1.4680 1.4680 1.1835 1.1835 1.0277 1.0277 0.9649 0.9649 0.6763 0.6763 0.9447 0.8449 0.8449 0.4802 0.4802 0.5393 0.7263 0.7263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.57044277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77008020 PAW double counting = 19017.43905774 -18872.98991294 entropy T*S EENTRO = 0.05182411 eigenvalues EBANDS = -2134.75598867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61711115 eV energy without entropy = -382.66893526 energy(sigma->0) = -382.63438585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3333420E-04 (-0.1747100E-06) number of electron 183.9999929 magnetization augmentation part 6.1440731 magnetization Broyden mixing: rms(total) = 0.28583E-03 rms(broyden)= 0.28550E-03 rms(prec ) = 0.31552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6451 8.5171 5.5510 3.0436 2.4567 2.1189 1.6538 1.1839 1.1839 1.3290 1.3290 0.9909 0.9909 1.0223 1.0223 0.6763 0.6763 0.9306 0.9306 0.8457 0.8457 0.4802 0.4802 0.5393 0.6846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.57250664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77013335 PAW double counting = 19017.68975244 -18873.24066300 entropy T*S EENTRO = 0.05180832 eigenvalues EBANDS = -2134.75394014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61714448 eV energy without entropy = -382.66895281 energy(sigma->0) = -382.63441392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5109208E-04 (-0.2389947E-06) number of electron 183.9999929 magnetization augmentation part 6.1440418 magnetization Broyden mixing: rms(total) = 0.20856E-03 rms(broyden)= 0.20832E-03 rms(prec ) = 0.23423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6621 8.5811 5.8570 3.4415 2.5721 2.0960 1.7358 1.4226 1.4226 1.1258 1.1258 1.1276 1.1276 0.9584 0.9584 0.9587 0.9587 0.6763 0.6763 0.8795 0.8301 0.8301 0.4802 0.4802 0.5393 0.6898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.57912385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77018326 PAW double counting = 19017.69900643 -18873.24991596 entropy T*S EENTRO = 0.05179779 eigenvalues EBANDS = -2134.74741443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61719558 eV energy without entropy = -382.66899336 energy(sigma->0) = -382.63446150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3031438E-04 (-0.1343446E-06) number of electron 183.9999929 magnetization augmentation part 6.1440406 magnetization Broyden mixing: rms(total) = 0.13968E-03 rms(broyden)= 0.13928E-03 rms(prec ) = 0.15248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6722 8.7020 6.0553 3.6942 2.4891 2.1590 2.1590 1.1105 1.1105 1.4068 1.2628 1.2628 1.2340 0.9859 0.9859 0.9843 0.9843 0.6763 0.6763 0.8517 0.8517 0.8820 0.4802 0.4802 0.7263 0.7263 0.5393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.58449812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77015503 PAW double counting = 19017.56688563 -18873.11774672 entropy T*S EENTRO = 0.05181363 eigenvalues EBANDS = -2134.74210651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61722589 eV energy without entropy = -382.66903952 energy(sigma->0) = -382.63449710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1829765E-04 (-0.6161402E-07) number of electron 183.9999929 magnetization augmentation part 6.1440377 magnetization Broyden mixing: rms(total) = 0.12739E-03 rms(broyden)= 0.12723E-03 rms(prec ) = 0.13833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6930 8.7482 6.4033 3.9568 2.5521 2.5521 2.1545 1.2789 1.2789 1.4258 1.0795 1.0795 1.2479 0.9363 0.9363 1.0502 1.0502 0.6763 0.6763 0.4802 0.4802 0.9954 0.8823 0.8823 0.8394 0.8394 0.5393 0.6902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.58957037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77018201 PAW double counting = 19017.64464705 -18873.19551112 entropy T*S EENTRO = 0.05181650 eigenvalues EBANDS = -2134.73707944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61724419 eV energy without entropy = -382.66906069 energy(sigma->0) = -382.63451636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1071957E-04 (-0.6207143E-07) number of electron 183.9999929 magnetization augmentation part 6.1440454 magnetization Broyden mixing: rms(total) = 0.68056E-04 rms(broyden)= 0.67798E-04 rms(prec ) = 0.74918E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6766 8.7800 6.4656 4.0258 2.5019 2.5019 1.7915 1.7508 1.2436 1.2436 1.3346 1.2095 1.2095 1.0900 1.0900 0.9711 0.9711 1.0861 0.6763 0.6763 0.8507 0.8507 0.4802 0.4802 0.8901 0.7734 0.7734 0.5393 0.6857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.59238296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77012975 PAW double counting = 19017.66843228 -18873.21929750 entropy T*S EENTRO = 0.05181115 eigenvalues EBANDS = -2134.73421882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61725491 eV energy without entropy = -382.66906606 energy(sigma->0) = -382.63452529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5110294E-05 (-0.2326096E-07) number of electron 183.9999929 magnetization augmentation part 6.1440454 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.19656559 -Hartree energ DENC = -21703.59344756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77010615 PAW double counting = 19017.60471239 -18873.15556099 entropy T*S EENTRO = 0.05181136 eigenvalues EBANDS = -2134.73315255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61726002 eV energy without entropy = -382.66907137 energy(sigma->0) = -382.63453047 -------------------------------------------------------------------------------------------------------- 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 -57.5742 2 -57.4146 3 -57.9556 4 -57.6424 5 -57.5422 6 -58.0410 7 -93.0615 8 -93.5122 9 -93.0485 10 -92.7719 11 -92.7287 12 -93.2101 13 -93.5909 14 -93.1175 15 -92.7801 16 -92.7355 17 -79.3575 18 -79.7112 19 -80.4209 20 -80.2347 21 -79.6053 22 -79.8144 23 -80.5192 24 -80.3118 25 -71.9626 26 -72.1211 27 -72.4223 28 -71.8807 29 -72.0980 30 -72.2456 31 -41.6902 32 -41.5975 33 -43.4027 34 -41.2083 35 -41.1645 36 -41.2722 37 -41.7523 38 -41.7890 39 -41.7211 40 -44.7495 41 -44.6831 42 -39.7295 43 -39.7254 44 -39.7732 45 -39.7686 46 -39.6746 47 -39.7411 48 -42.8392 49 -42.8605 50 -42.9378 51 -43.1245 52 -41.7640 53 -41.6861 54 -43.5864 55 -41.7465 56 -41.7335 57 -41.5991 58 -41.8349 59 -41.8607 60 -41.8159 61 -44.8341 62 -44.7468 63 -39.9164 64 -39.8084 65 -39.7982 66 -39.7770 67 -39.7025 68 -39.7630 69 -42.8640 70 -42.8713 71 -42.9674 72 -42.9816 E-fermi : -5.1206 XC(G=0): -1.0185 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0780 2.00000 2 -24.9979 2.00000 3 -24.5311 2.00000 4 -24.4413 2.00000 5 -24.1915 2.00000 6 -24.0589 2.00000 7 -23.6737 2.00000 8 -23.5261 2.00000 9 -20.8199 2.00000 10 -20.4621 2.00000 11 -20.3239 2.00000 12 -20.2622 2.00000 13 -19.5829 2.00000 14 -19.5081 2.00000 15 -17.3380 2.00000 16 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0.032 -0.006 -3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 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 4881.78156 4630.49582 5835.90651 734.45825 -466.14240 1240.92089 Hartree 6813.08075 6774.41931 8116.09965 631.62475 -395.78769 1186.48440 E(xc) -724.07805 -724.65115 -724.35742 0.28942 -0.29568 0.14070 Local -13683.71253-13395.12756-15922.38819 -1359.49340 839.45289 -2429.21443 n-local -64.31497 -62.15985 -64.50687 -0.65792 -0.22608 -2.60588 augment 10.82508 10.16353 10.08870 -0.29381 1.45532 0.02469 Kinetic 2747.74409 2743.55491 2726.68877 -5.16605 21.87751 6.37852 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.9113180 -10.5422294 -9.7061039 0.7612372 0.3338654 2.1288850 in kB -1.0523311 -1.8767245 -1.7278777 0.1355152 0.0594346 0.3789835 external PRESSURE = -1.5523111 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.263E-12 0.313E-12 -.220E-12 -.390E+02 0.607E+02 0.302E+02 -.379E-04 -.161E-02 0.226E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.61963 10.51699 5.02629 0.014844 -0.001081 -0.007011 8.17880 7.91358 4.29304 0.009957 -0.000385 0.006269 4.27281 9.09267 3.54494 0.004272 -0.002206 -0.003863 19.18737 12.79904 7.16315 0.091648 0.065469 0.019207 16.33618 11.65121 7.21721 -0.122436 0.507901 -0.429280 17.68791 15.54147 7.16198 -0.001695 -0.007369 0.008586 8.23857 9.77711 4.39872 -0.016323 0.006230 -0.016047 5.21918 10.68705 3.81127 -0.006474 -0.000037 -0.008445 10.98133 10.75942 5.53992 0.030589 0.050410 -0.039068 13.63809 9.46623 5.54137 -0.162692 -0.590110 -0.204246 11.40909 8.42197 7.41052 0.095833 -0.073173 -0.090520 18.00512 11.52395 6.45421 0.536096 0.091851 -0.128463 19.11594 14.53249 6.49215 -0.009277 -0.030757 -0.022298 18.90904 8.46693 6.39020 0.030040 0.107213 0.101838 16.96760 6.43568 5.33377 -0.095454 0.218882 0.116996 16.80594 7.35956 8.25224 0.206605 0.055961 0.356109 8.61640 10.44111 2.93202 0.000632 -0.025292 0.012932 9.43714 10.18367 5.46305 -0.008028 -0.002673 0.005832 5.95390 11.20372 2.39681 0.015925 0.002396 0.016521 4.15836 11.90973 4.21421 0.018970 -0.012110 -0.000919 17.92925 11.68744 4.80008 -0.104835 0.059221 0.190839 18.59098 10.03027 6.80946 0.049517 -0.151958 -0.036405 18.98548 14.31674 4.83420 0.016061 0.007577 -0.000767 20.54366 15.35915 6.72642 0.018021 0.031324 0.010608 12.02789 9.50360 6.16235 -0.357248 -0.076487 0.161192 10.53984 9.17412 8.68594 -0.090993 0.089522 0.097058 14.25469 11.05575 5.60418 0.013368 1.164373 -0.215369 17.55156 7.42952 6.66852 -0.048135 -0.128290 -0.262655 17.87012 7.73609 9.56650 -0.245092 -0.069113 -0.207964 18.01270 5.18982 4.77613 0.152719 -0.164283 -0.055771 6.27158 9.94484 5.90335 -0.002901 -0.003211 0.002229 6.85464 11.53343 5.38889 0.005614 0.007824 -0.001558 7.84968 10.84135 2.47091 -0.007109 0.005418 -0.009993 8.02430 7.45458 5.28121 -0.001535 -0.004519 -0.005219 9.13066 7.53366 3.89140 -0.004860 -0.006117 0.004667 7.37576 7.57154 3.62264 -0.003940 0.001659 -0.000601 3.47733 9.21601 2.79402 0.000049 0.004552 -0.000284 3.80692 8.73737 4.47747 -0.003894 0.001891 0.004118 4.94522 8.29660 3.19042 -0.005648 0.001821 0.002353 5.39955 11.66519 1.74855 -0.016901 0.011522 -0.012802 3.30731 11.66283 4.60562 -0.014529 -0.010713 0.009742 11.47345 11.16097 4.19075 -0.017238 -0.004385 0.023124 10.94774 11.93849 6.45530 0.004494 -0.018540 -0.003409 14.37861 8.42732 6.33962 -0.037671 0.144044 -0.089920 13.72177 9.12510 4.09950 -0.020214 -0.137068 -0.161056 10.46816 7.43561 6.80154 0.017415 0.028382 0.003089 12.59706 7.73410 7.99490 -0.022659 0.020856 -0.020274 9.59090 9.50483 8.52275 0.028121 -0.015678 -0.001438 11.01898 9.78265 9.34663 -0.011185 -0.016914 -0.013725 14.99995 11.36787 4.95187 -0.635555 -0.294613 0.245986 14.44641 11.51953 6.51903 -1.121852 -0.309065 -1.189297 19.06148 12.82998 8.26026 0.002741 -0.008023 -0.039606 20.20814 12.42362 6.97755 0.060361 0.018752 -0.004823 18.30244 12.53649 4.47331 -0.050382 -0.071441 0.045816 16.29914 11.44918 8.26815 0.206767 -0.037295 1.031251 15.68791 10.89605 6.73025 1.222478 -0.041661 0.574260 15.85922 12.64652 7.02033 0.378092 -0.408315 0.190472 17.66515 16.54986 6.72158 -0.001371 0.009197 -0.005861 17.74952 15.65169 8.25631 -0.001198 0.002210 -0.005043 16.72558 15.05803 6.93428 0.007279 0.009502 0.002104 19.22688 15.06515 4.26516 -0.004249 -0.013794 0.004572 20.55417 16.06036 7.39580 0.002478 -0.006715 -0.011432 19.25702 8.36941 4.94037 -0.006178 0.001136 -0.015219 20.08617 8.06305 7.21350 -0.003597 0.016645 -0.011619 15.71055 5.80241 5.82891 0.023749 0.003070 -0.003743 16.71865 7.30018 4.14170 0.010524 -0.028499 0.042206 15.69672 8.34780 8.35597 -0.019557 0.019763 0.044667 16.29442 5.97233 8.43711 -0.017405 -0.025873 -0.011507 18.06406 8.70787 9.78988 0.022881 0.029500 0.007941 18.67794 7.15285 9.76192 0.069008 -0.024967 0.020082 18.75334 5.40963 4.11303 -0.038188 0.001556 0.014457 18.30132 4.43361 5.39452 -0.028648 0.025097 -0.029606 ----------------------------------------------------------------------------------- total drift: 0.021999 -0.028042 0.006047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.6172600174 eV energy without entropy= -382.6690713732 energy(sigma->0) = -382.63453047 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.679 1.527 0.018 2.224 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.681 1.003 0.250 1.935 11 0.679 0.981 0.236 1.896 12 0.667 0.968 0.340 1.975 13 0.672 0.959 0.318 1.949 14 0.674 0.965 0.273 1.912 15 0.679 0.980 0.236 1.895 16 0.680 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.944 0.010 4.198 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.199 0.006 3.179 26 0.963 2.238 0.014 3.215 27 0.973 2.223 0.014 3.210 28 0.974 2.198 0.006 3.178 29 0.961 2.237 0.014 3.212 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.155 0.004 0.000 0.159 51 0.155 0.004 0.000 0.159 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.167 0.002 0.000 0.170 56 0.160 0.003 0.000 0.162 57 0.159 0.002 0.000 0.161 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.82 3.05 91.97 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 699.056 User time (sec): 625.024 System time (sec): 74.032 Elapsed time (sec): 702.369 Maximum memory used (kb): 1305012. Average memory used (kb): N/A Minor page faults: 412166 Major page faults: 0 Voluntary context switches: 12986