vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:00:22 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.548 0.583 0.487- 56 1.09 55 1.10 57 1.10 12 1.86 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.604 0.576 0.435- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.563 0.368 0.555- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.325- 54 0.98 12 1.66 22 0.622 0.501 0.458- 14 1.64 12 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.75 26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.72 27 0.471 0.555 0.366- 50 1.02 51 1.02 10 1.73 28 0.587 0.371 0.448- 14 1.73 15 1.76 16 1.76 29 0.598 0.386 0.641- 70 1.02 69 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.114 0.461 0.182- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.303- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.49 44 0.477 0.423 0.418- 10 1.50 45 0.455 0.455 0.268- 10 1.49 46 0.347 0.372 0.450- 11 1.49 47 0.418 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.568 0.326- 27 1.02 51 0.475 0.577 0.426- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.677 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.547 0.573 0.559- 5 1.10 56 0.529 0.543 0.456- 5 1.09 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.566- 16 1.49 69 0.604 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 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) 0.218274830 0.526305280 0.331182090 0.270257040 0.396126990 0.282391670 0.140054690 0.455072360 0.232463520 0.642691610 0.639948230 0.481427020 0.547931910 0.582866140 0.487276770 0.591984110 0.776610450 0.481360220 0.272211830 0.489324780 0.289398110 0.171595540 0.534790040 0.250208540 0.363594150 0.538605550 0.365290930 0.451754750 0.473329350 0.364204360 0.377878670 0.421186990 0.490191080 0.603745480 0.576256570 0.434526050 0.639612400 0.726317210 0.436513710 0.632774190 0.422917780 0.429937700 0.567888600 0.321574050 0.359494500 0.562703330 0.367507100 0.554529990 0.284788130 0.522302190 0.191506240 0.312090960 0.509723730 0.360301940 0.196082480 0.560744180 0.155964310 0.136228510 0.595863770 0.277233410 0.599611640 0.584221550 0.324907900 0.622355710 0.500854520 0.457776740 0.635220570 0.715371910 0.326111130 0.687179640 0.767669040 0.452216290 0.397865350 0.475229570 0.407225930 0.348832040 0.459164090 0.575510790 0.470638390 0.554881730 0.365739390 0.587407290 0.370884170 0.448138680 0.598100050 0.386338280 0.641250680 0.602803350 0.258832240 0.322027410 0.206674130 0.497683840 0.389667420 0.226144720 0.577133800 0.355355720 0.259290160 0.542512320 0.160797500 0.265095120 0.373111700 0.348210480 0.301973710 0.377080170 0.255630300 0.243483350 0.379041890 0.237688760 0.113539840 0.461269650 0.182417170 0.124515760 0.437346650 0.294655830 0.162455180 0.415254820 0.208866180 0.177563590 0.583740210 0.112698010 0.107842350 0.583484420 0.303269740 0.380009150 0.558458590 0.275522090 0.362589970 0.597327450 0.426522970 0.476860360 0.422586850 0.418171710 0.454812990 0.455356460 0.267777260 0.346544300 0.372162580 0.449653940 0.417524650 0.387166650 0.529058040 0.317242720 0.475704500 0.564306090 0.364896210 0.489640590 0.619347730 0.496580730 0.567882310 0.325565860 0.475451660 0.576561770 0.426445270 0.637829870 0.641003320 0.554313200 0.676598630 0.621071840 0.469084030 0.612267420 0.626129090 0.302239820 0.546926060 0.572938010 0.559229740 0.528539020 0.543053480 0.455568620 0.531777940 0.631240620 0.472979820 0.591231050 0.827035320 0.451935910 0.594026510 0.782172150 0.554296090 0.559899260 0.752519470 0.466166300 0.643261560 0.752761950 0.288171460 0.687519350 0.802642900 0.496898520 0.644260160 0.418065430 0.333258740 0.671953750 0.402772210 0.484809560 0.526138560 0.289709810 0.392474960 0.559700370 0.364510750 0.280156420 0.525591700 0.417004130 0.561338060 0.545532880 0.298112500 0.566363760 0.604478310 0.434851100 0.656538540 0.624990550 0.357230660 0.654711030 0.627498930 0.270049470 0.277927320 0.612408030 0.221101640 0.363411060 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) 0.21827483 0.52630528 0.33118209 0.27025704 0.39612699 0.28239167 0.14005469 0.45507236 0.23246352 0.64269161 0.63994823 0.48142702 0.54793191 0.58286614 0.48727677 0.59198411 0.77661045 0.48136022 0.27221183 0.48932478 0.28939811 0.17159554 0.53479004 0.25020854 0.36359415 0.53860555 0.36529093 0.45175475 0.47332935 0.36420436 0.37787867 0.42118699 0.49019108 0.60374548 0.57625657 0.43452605 0.63961240 0.72631721 0.43651371 0.63277419 0.42291778 0.42993770 0.56788860 0.32157405 0.35949450 0.56270333 0.36750710 0.55452999 0.28478813 0.52230219 0.19150624 0.31209096 0.50972373 0.36030194 0.19608248 0.56074418 0.15596431 0.13622851 0.59586377 0.27723341 0.59961164 0.58422155 0.32490790 0.62235571 0.50085452 0.45777674 0.63522057 0.71537191 0.32611113 0.68717964 0.76766904 0.45221629 0.39786535 0.47522957 0.40722593 0.34883204 0.45916409 0.57551079 0.47063839 0.55488173 0.36573939 0.58740729 0.37088417 0.44813868 0.59810005 0.38633828 0.64125068 0.60280335 0.25883224 0.32202741 0.20667413 0.49768384 0.38966742 0.22614472 0.57713380 0.35535572 0.25929016 0.54251232 0.16079750 0.26509512 0.37311170 0.34821048 0.30197371 0.37708017 0.25563030 0.24348335 0.37904189 0.23768876 0.11353984 0.46126965 0.18241717 0.12451576 0.43734665 0.29465583 0.16245518 0.41525482 0.20886618 0.17756359 0.58374021 0.11269801 0.10784235 0.58348442 0.30326974 0.38000915 0.55845859 0.27552209 0.36258997 0.59732745 0.42652297 0.47686036 0.42258685 0.41817171 0.45481299 0.45535646 0.26777726 0.34654430 0.37216258 0.44965394 0.41752465 0.38716665 0.52905804 0.31724272 0.47570450 0.56430609 0.36489621 0.48964059 0.61934773 0.49658073 0.56788231 0.32556586 0.47545166 0.57656177 0.42644527 0.63782987 0.64100332 0.55431320 0.67659863 0.62107184 0.46908403 0.61226742 0.62612909 0.30223982 0.54692606 0.57293801 0.55922974 0.52853902 0.54305348 0.45556862 0.53177794 0.63124062 0.47297982 0.59123105 0.82703532 0.45193591 0.59402651 0.78217215 0.55429609 0.55989926 0.75251947 0.46616630 0.64326156 0.75276195 0.28817146 0.68751935 0.80264290 0.49689852 0.64426016 0.41806543 0.33325874 0.67195375 0.40277221 0.48480956 0.52613856 0.28970981 0.39247496 0.55970037 0.36451075 0.28015642 0.52559170 0.41700413 0.56133806 0.54553288 0.29811250 0.56636376 0.60447831 0.43485110 0.65653854 0.62499055 0.35723066 0.65471103 0.62749893 0.27004947 0.27792732 0.61240803 0.22110164 0.36341106 position of ions in cartesian coordinates (Angst): 6.54824490 10.52610560 4.96773135 8.10771120 7.92253980 4.23587505 4.20164070 9.10144720 3.48695280 19.28074830 12.79896460 7.22140530 16.43795730 11.65732280 7.30915155 17.75952330 15.53220900 7.22040330 8.16635490 9.78649560 4.34097165 5.14786620 10.69580080 3.75312810 10.90782450 10.77211100 5.47936395 13.55264250 9.46658700 5.46306540 11.33636010 8.42373980 7.35286620 18.11236440 11.52513140 6.51789075 19.18837200 14.52634420 6.54770565 18.98322570 8.45835560 6.44906550 17.03665800 6.43148100 5.39241750 16.88109990 7.35014200 8.31794985 8.54364390 10.44604380 2.87259360 9.36272880 10.19447460 5.40452910 5.88247440 11.21488360 2.33946465 4.08685530 11.91727540 4.15850115 17.98834920 11.68443100 4.87361850 18.67067130 10.01709040 6.86665110 19.05661710 14.30743820 4.89166695 20.61538920 15.35338080 6.78324435 11.93596050 9.50459140 6.10838895 10.46496120 9.18328180 8.63266185 14.11915170 11.09763460 5.48609085 17.62221870 7.41768340 6.72208020 17.94300150 7.72676560 9.61876020 18.08410050 5.17664480 4.83041115 6.20022390 9.95367680 5.84501130 6.78434160 11.54267600 5.33033580 7.77870480 10.85024640 2.41196250 7.95285360 7.46223400 5.22315720 9.05921130 7.54160340 3.83445450 7.30450050 7.58083780 3.56533140 3.40619520 9.22539300 2.73625755 3.73547280 8.74693300 4.41983745 4.87365540 8.30509640 3.13299270 5.32690770 11.67480420 1.69047015 3.23527050 11.66968840 4.54904610 11.40027450 11.16917180 4.13283135 10.87769910 11.94654900 6.39784455 14.30581080 8.45173700 6.27257565 13.64438970 9.10712920 4.01665890 10.39632900 7.44325160 6.74480910 12.52573950 7.74333300 7.93587060 9.51728160 9.51409000 8.46459135 10.94688630 9.79281180 9.29021595 14.89742190 11.35764620 4.88348790 14.26354980 11.53123540 6.39667905 19.13489610 12.82006640 8.31469800 20.29795890 12.42143680 7.03626045 18.36802260 12.52258180 4.53359730 16.40778180 11.45876020 8.38844610 15.85617060 10.86106960 6.83352930 15.95333820 12.62481240 7.09469730 17.73693150 16.54070640 6.77903865 17.82079530 15.64344300 8.31444135 16.79697780 15.05038940 6.99249450 19.29784680 15.05523900 4.32257190 20.62558050 16.05285800 7.45347780 19.32780480 8.36130860 4.99888110 20.15861250 8.05544420 7.27214340 15.78415680 5.79419620 5.88712440 16.79101110 7.29021500 4.20234630 15.76775100 8.34008260 8.42007090 16.36598640 5.96225000 8.49545640 18.13434930 8.69702200 9.84807810 18.74971650 7.14461320 9.82066545 18.82496790 5.40098940 4.16890980 18.37224090 4.42203280 5.45116590 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 1424 (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) : 0.1451661E+04 (-0.4423862E+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 = 15089.34111703 -Hartree energ DENC = -20604.25511757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41066364 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02814046 eigenvalues EBANDS = -1103.65764121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.66083362 eV energy without entropy = 1451.68897407 energy(sigma->0) = 1451.67021377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223260E+04 (-0.1147246E+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 = 15089.34111703 -Hartree energ DENC = -20604.25511757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41066364 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05198320 eigenvalues EBANDS = -2326.99756061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.40103787 eV energy without entropy = 228.34905467 energy(sigma->0) = 228.38371014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5897143E+03 (-0.5862595E+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 = 15089.34111703 -Hartree energ DENC = -20604.25511757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41066364 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02979002 eigenvalues EBANDS = -2916.68971504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.31330973 eV energy without entropy = -361.34309976 energy(sigma->0) = -361.32323974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7162372E+02 (-0.7135737E+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 = 15089.34111703 -Hartree energ DENC = -20604.25511757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41066364 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03871161 eigenvalues EBANDS = -2988.32235964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.93703275 eV energy without entropy = -432.97574436 energy(sigma->0) = -432.94993662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1618786E+01 (-0.1616137E+01) number of electron 183.9999972 magnetization augmentation part 8.2808788 magnetization Broyden mixing: rms(total) = 0.42642E+01 rms(broyden)= 0.42618E+01 rms(prec ) = 0.44237E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -20604.25511757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41066364 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03915242 eigenvalues EBANDS = -2989.94158651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55581881 eV energy without entropy = -434.59497123 energy(sigma->0) = -434.56886962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4579137E+02 (-0.1473655E+02) number of electron 183.9999970 magnetization augmentation part 6.3891994 magnetization Broyden mixing: rms(total) = 0.20824E+01 rms(broyden)= 0.20817E+01 rms(prec ) = 0.21206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 1.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21032.18619855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.62974718 PAW double counting = 10137.84292267 -9992.35247383 entropy T*S EENTRO = 0.04007383 eigenvalues EBANDS = -2536.32134545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.76445153 eV energy without entropy = -388.80452536 energy(sigma->0) = -388.77780948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3457721E+01 (-0.1305645E+01) number of electron 183.9999969 magnetization augmentation part 6.0999610 magnetization Broyden mixing: rms(total) = 0.10392E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21175.33973720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.80452659 PAW double counting = 15065.18192802 -14920.42171388 entropy T*S EENTRO = 0.02356621 eigenvalues EBANDS = -2397.13812326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.30673089 eV energy without entropy = -385.33029710 energy(sigma->0) = -385.31458629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1461542E+01 (-0.1836643E+00) number of electron 183.9999968 magnetization augmentation part 6.1934404 magnetization Broyden mixing: rms(total) = 0.43171E+00 rms(broyden)= 0.43165E+00 rms(prec ) = 0.45154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 2.2496 1.0708 1.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21249.52449207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78066258 PAW double counting = 17304.69868111 -17160.15382423 entropy T*S EENTRO = 0.05338978 eigenvalues EBANDS = -2325.28242903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84518925 eV energy without entropy = -383.89857902 energy(sigma->0) = -383.86298584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5195315E+00 (-0.1469845E+00) number of electron 183.9999969 magnetization augmentation part 6.1694476 magnetization Broyden mixing: rms(total) = 0.11711E+00 rms(broyden)= 0.11692E+00 rms(prec ) = 0.13731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 2.3362 1.0712 1.0712 0.7825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21332.06939687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81823430 PAW double counting = 18948.37447510 -18804.12747727 entropy T*S EENTRO = 0.02877740 eigenvalues EBANDS = -2245.93309302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32565774 eV energy without entropy = -383.35443514 energy(sigma->0) = -383.33525021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7115019E-01 (-0.2325114E-01) number of electron 183.9999968 magnetization augmentation part 6.1583752 magnetization Broyden mixing: rms(total) = 0.96788E-01 rms(broyden)= 0.96668E-01 rms(prec ) = 0.11296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1592 2.3085 1.1322 0.8554 0.7913 0.7086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21352.66015656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44837539 PAW double counting = 19083.05224146 -18938.79568991 entropy T*S EENTRO = 0.03167996 eigenvalues EBANDS = -2225.91378052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25450755 eV energy without entropy = -383.28618751 energy(sigma->0) = -383.26506754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2299680E-01 (-0.1258509E-01) number of electron 183.9999969 magnetization augmentation part 6.1539647 magnetization Broyden mixing: rms(total) = 0.77289E-01 rms(broyden)= 0.77158E-01 rms(prec ) = 0.93887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1841 2.2276 1.4249 1.0920 1.0920 0.8723 0.3958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21360.39484244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56348918 PAW double counting = 19069.26487419 -18924.97511722 entropy T*S EENTRO = 0.03943841 eigenvalues EBANDS = -2218.31217549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23151075 eV energy without entropy = -383.27094916 energy(sigma->0) = -383.24465689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3519041E-01 (-0.7838032E-02) number of electron 183.9999968 magnetization augmentation part 6.1558705 magnetization Broyden mixing: rms(total) = 0.51938E-01 rms(broyden)= 0.51818E-01 rms(prec ) = 0.65619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 2.1542 2.1542 1.0672 1.0672 0.8917 0.8917 0.3693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21376.51394406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80262692 PAW double counting = 19048.16411878 -18903.81034866 entropy T*S EENTRO = 0.04574785 eigenvalues EBANDS = -2202.46734379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19632034 eV energy without entropy = -383.24206819 energy(sigma->0) = -383.21156962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1667920E-01 (-0.2470242E-02) number of electron 183.9999969 magnetization augmentation part 6.1530403 magnetization Broyden mixing: rms(total) = 0.32824E-01 rms(broyden)= 0.32745E-01 rms(prec ) = 0.46021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 2.5309 2.5309 1.1239 1.1239 0.9773 0.8302 0.8302 0.3614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21393.72967205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10749143 PAW double counting = 19045.48364608 -18901.09377734 entropy T*S EENTRO = 0.04836843 eigenvalues EBANDS = -2185.57852032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17964114 eV energy without entropy = -383.22800957 energy(sigma->0) = -383.19576395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1098262E-02 (-0.5689362E-02) number of electron 183.9999968 magnetization augmentation part 6.1479635 magnetization Broyden mixing: rms(total) = 0.84353E-01 rms(broyden)= 0.84159E-01 rms(prec ) = 0.94786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2233 2.6010 2.6010 0.9936 0.9936 1.1270 1.1270 0.9180 0.3646 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21409.42997454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34579848 PAW double counting = 19033.95659135 -18889.53961407 entropy T*S EENTRO = 0.05362765 eigenvalues EBANDS = -2170.14999089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18073940 eV energy without entropy = -383.23436705 energy(sigma->0) = -383.19861528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7684362E-02 (-0.6186409E-02) number of electron 183.9999968 magnetization augmentation part 6.1495048 magnetization Broyden mixing: rms(total) = 0.21819E-01 rms(broyden)= 0.21545E-01 rms(prec ) = 0.28912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2150 2.6561 2.6561 1.2293 1.2293 0.9532 0.9532 0.9085 0.9085 0.3572 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21414.97732333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40519385 PAW double counting = 19022.55031662 -18878.12577092 entropy T*S EENTRO = 0.05173935 eigenvalues EBANDS = -2164.66003323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17305504 eV energy without entropy = -383.22479439 energy(sigma->0) = -383.19030149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9792680E-02 (-0.1397059E-02) number of electron 183.9999969 magnetization augmentation part 6.1488258 magnetization Broyden mixing: rms(total) = 0.29124E-01 rms(broyden)= 0.29019E-01 rms(prec ) = 0.33621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 3.0333 2.5669 1.0588 1.0588 1.1768 1.1768 0.9423 0.8635 0.6112 0.3577 0.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21423.52600639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48792971 PAW double counting = 19012.17422939 -18867.74448960 entropy T*S EENTRO = 0.05046516 eigenvalues EBANDS = -2156.20779860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18284772 eV energy without entropy = -383.23331287 energy(sigma->0) = -383.19966944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1897607E-02 (-0.5268205E-03) number of electron 183.9999968 magnetization augmentation part 6.1483896 magnetization Broyden mixing: rms(total) = 0.16524E-01 rms(broyden)= 0.16457E-01 rms(prec ) = 0.20918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 3.4826 2.4968 1.2876 1.2876 1.0918 1.0380 1.0380 0.9073 0.9073 0.4348 0.3513 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21427.77730858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53149392 PAW double counting = 19008.37887280 -18863.94197472 entropy T*S EENTRO = 0.05028401 eigenvalues EBANDS = -2152.00893537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18474533 eV energy without entropy = -383.23502934 energy(sigma->0) = -383.20150666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6722736E-02 (-0.2316734E-03) number of electron 183.9999968 magnetization augmentation part 6.1478037 magnetization Broyden mixing: rms(total) = 0.19786E-01 rms(broyden)= 0.19771E-01 rms(prec ) = 0.23455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3021 4.2532 2.5321 1.7588 1.0347 1.0347 1.0978 1.0978 1.0912 1.0912 0.7932 0.4828 0.3560 0.3038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21433.30969070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57336960 PAW double counting = 19002.45533797 -18858.01320580 entropy T*S EENTRO = 0.05027623 eigenvalues EBANDS = -2146.53037799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19146806 eV energy without entropy = -383.24174429 energy(sigma->0) = -383.20822680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9833635E-02 (-0.6558748E-03) number of electron 183.9999968 magnetization augmentation part 6.1479396 magnetization Broyden mixing: rms(total) = 0.13654E-01 rms(broyden)= 0.13563E-01 rms(prec ) = 0.15341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 4.8605 2.6004 2.2689 1.3232 1.3232 0.9612 0.9612 1.2182 1.0353 1.0353 0.5571 0.5571 0.3562 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21440.07719178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60745312 PAW double counting = 18993.24535111 -18848.80086254 entropy T*S EENTRO = 0.05071277 eigenvalues EBANDS = -2139.80958701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20130170 eV energy without entropy = -383.25201447 energy(sigma->0) = -383.21820595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8867917E-02 (-0.2100967E-03) number of electron 183.9999969 magnetization augmentation part 6.1482466 magnetization Broyden mixing: rms(total) = 0.17719E-01 rms(broyden)= 0.17708E-01 rms(prec ) = 0.19319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 5.2652 2.4991 2.4991 1.3526 1.3526 0.9645 0.9645 1.1535 1.1535 0.9763 0.6517 0.6517 0.4842 0.3560 0.3036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21443.27741756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61496481 PAW double counting = 18991.89161653 -18847.44766910 entropy T*S EENTRO = 0.05098091 eigenvalues EBANDS = -2136.62546784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21016962 eV energy without entropy = -383.26115053 energy(sigma->0) = -383.22716325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3242860E-02 (-0.7507350E-04) number of electron 183.9999968 magnetization augmentation part 6.1477758 magnetization Broyden mixing: rms(total) = 0.79676E-02 rms(broyden)= 0.79507E-02 rms(prec ) = 0.88217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 5.6588 2.7033 2.6075 1.4298 1.4298 1.1133 1.0524 1.0524 0.9361 0.9361 0.8641 0.8641 0.6611 0.5099 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21444.25238395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61742499 PAW double counting = 18994.65710774 -18850.21304557 entropy T*S EENTRO = 0.05092270 eigenvalues EBANDS = -2135.65626102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21341248 eV energy without entropy = -383.26433518 energy(sigma->0) = -383.23038671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3346881E-02 (-0.3979833E-04) number of electron 183.9999968 magnetization augmentation part 6.1478430 magnetization Broyden mixing: rms(total) = 0.29643E-02 rms(broyden)= 0.29440E-02 rms(prec ) = 0.35797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 6.6137 2.8732 2.4578 1.5308 1.5308 1.0171 1.0171 1.1730 1.1109 1.1109 0.9212 0.9212 0.8080 0.7202 0.5022 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21445.06308564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61437497 PAW double counting = 18997.97531260 -18853.53086597 entropy T*S EENTRO = 0.05069446 eigenvalues EBANDS = -2134.84601240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21675936 eV energy without entropy = -383.26745382 energy(sigma->0) = -383.23365751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3827089E-02 (-0.2374616E-04) number of electron 183.9999968 magnetization augmentation part 6.1477233 magnetization Broyden mixing: rms(total) = 0.27114E-02 rms(broyden)= 0.26948E-02 rms(prec ) = 0.31588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 7.1007 3.1578 2.2401 1.6594 1.6594 1.5189 1.0205 1.0205 1.1494 1.1494 0.8326 0.8326 0.8885 0.8885 0.6841 0.5038 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21445.84007551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60889287 PAW double counting = 18999.17870301 -18854.73309276 entropy T*S EENTRO = 0.05072494 eigenvalues EBANDS = -2134.06856161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22058644 eV energy without entropy = -383.27131138 energy(sigma->0) = -383.23749476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1914341E-02 (-0.1165801E-04) number of electron 183.9999968 magnetization augmentation part 6.1477237 magnetization Broyden mixing: rms(total) = 0.15834E-02 rms(broyden)= 0.15765E-02 rms(prec ) = 0.18721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 7.4250 3.4759 2.3258 2.1331 2.1331 1.0428 1.0428 1.2938 1.0089 1.0089 1.0065 1.0065 0.8922 0.8922 0.7465 0.7465 0.5030 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.14197056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60552699 PAW double counting = 18999.51728457 -18855.07155688 entropy T*S EENTRO = 0.05083919 eigenvalues EBANDS = -2133.76544672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22250079 eV energy without entropy = -383.27333998 energy(sigma->0) = -383.23944718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1638078E-02 (-0.8644987E-05) number of electron 183.9999968 magnetization augmentation part 6.1476218 magnetization Broyden mixing: rms(total) = 0.12163E-02 rms(broyden)= 0.12148E-02 rms(prec ) = 0.14208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5831 7.6886 4.1822 2.4864 2.4864 1.5088 1.3525 1.2859 1.2859 1.0431 1.0431 1.0475 0.9470 0.9470 0.8313 0.8313 0.8244 0.7069 0.5034 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.27254279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60259335 PAW double counting = 19000.65918978 -18856.21377972 entropy T*S EENTRO = 0.05076635 eigenvalues EBANDS = -2133.63318846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22413886 eV energy without entropy = -383.27490522 energy(sigma->0) = -383.24106098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7194896E-03 (-0.3592512E-05) number of electron 183.9999968 magnetization augmentation part 6.1475562 magnetization Broyden mixing: rms(total) = 0.59106E-03 rms(broyden)= 0.58733E-03 rms(prec ) = 0.68860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6131 7.9628 4.5867 2.5159 2.5159 1.7433 1.7433 1.0384 1.0384 1.1351 1.1351 1.0836 0.9742 0.9742 0.9422 0.9422 0.8438 0.8438 0.6943 0.5034 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.34333110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60136628 PAW double counting = 19000.87228340 -18856.42689461 entropy T*S EENTRO = 0.05078123 eigenvalues EBANDS = -2133.56188618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22485835 eV energy without entropy = -383.27563959 energy(sigma->0) = -383.24178543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3070536E-03 (-0.1255198E-05) number of electron 183.9999968 magnetization augmentation part 6.1475343 magnetization Broyden mixing: rms(total) = 0.83332E-03 rms(broyden)= 0.83149E-03 rms(prec ) = 0.91282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6325 8.1900 4.9792 2.5969 2.5969 1.7805 1.7805 1.2627 1.2627 1.0365 1.0365 1.2072 1.0020 1.0020 0.9532 0.9532 0.8061 0.8061 0.7856 0.7133 0.5033 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.37566897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60103263 PAW double counting = 19000.40220184 -18855.95690435 entropy T*S EENTRO = 0.05082560 eigenvalues EBANDS = -2133.52947478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22516541 eV energy without entropy = -383.27599100 energy(sigma->0) = -383.24210727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1929273E-03 (-0.6073228E-06) number of electron 183.9999968 magnetization augmentation part 6.1475325 magnetization Broyden mixing: rms(total) = 0.54004E-03 rms(broyden)= 0.53967E-03 rms(prec ) = 0.59692E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6464 8.3233 5.1331 2.5916 2.5916 2.1293 2.1293 1.2649 1.2649 1.0308 1.0308 1.1571 0.9268 0.9268 0.8496 0.8496 1.0072 1.0072 0.8971 0.8971 0.6972 0.5033 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.38633551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60067622 PAW double counting = 19000.06309157 -18855.61773751 entropy T*S EENTRO = 0.05078074 eigenvalues EBANDS = -2133.51865647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22535833 eV energy without entropy = -383.27613907 energy(sigma->0) = -383.24228525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1023829E-03 (-0.4852292E-06) number of electron 183.9999968 magnetization augmentation part 6.1475734 magnetization Broyden mixing: rms(total) = 0.31920E-03 rms(broyden)= 0.31895E-03 rms(prec ) = 0.36155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6715 8.4222 5.4192 2.8171 2.8171 2.3443 1.5296 1.5296 1.3697 1.3697 1.0303 1.0303 1.1503 1.1503 0.9571 0.9571 0.8220 0.8220 0.9457 0.8855 0.8855 0.6988 0.5033 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.40380541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60063888 PAW double counting = 18999.94263249 -18855.49725838 entropy T*S EENTRO = 0.05078114 eigenvalues EBANDS = -2133.50127206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22546072 eV energy without entropy = -383.27624185 energy(sigma->0) = -383.24238776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7524999E-04 (-0.2887936E-06) number of electron 183.9999968 magnetization augmentation part 6.1475855 magnetization Broyden mixing: rms(total) = 0.15883E-03 rms(broyden)= 0.15744E-03 rms(prec ) = 0.17845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6820 8.5292 5.8770 3.2114 2.3679 2.0860 2.0860 1.4929 1.4929 1.3657 1.3657 1.0321 1.0321 1.0357 1.0357 0.9176 0.9176 0.8381 0.8381 0.8916 0.8916 0.8843 0.6992 0.5033 0.3561 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.41639683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60066070 PAW double counting = 18999.75329561 -18855.30799468 entropy T*S EENTRO = 0.05077628 eigenvalues EBANDS = -2133.48869967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22553597 eV energy without entropy = -383.27631225 energy(sigma->0) = -383.24246139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2353566E-04 (-0.1549887E-06) number of electron 183.9999968 magnetization augmentation part 6.1475806 magnetization Broyden mixing: rms(total) = 0.23387E-03 rms(broyden)= 0.23351E-03 rms(prec ) = 0.25269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6892 8.6056 6.0140 3.3141 2.4974 2.4295 2.4295 1.5444 1.5444 1.0364 1.0364 1.1166 1.1166 1.1608 1.1608 0.9474 0.9474 0.3035 0.3561 1.0025 0.8231 0.8231 0.8492 0.8492 0.5033 0.8085 0.6988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.42061059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60069364 PAW double counting = 18999.88921022 -18855.44389314 entropy T*S EENTRO = 0.05078318 eigenvalues EBANDS = -2133.48456544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22555950 eV energy without entropy = -383.27634268 energy(sigma->0) = -383.24248723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1585323E-04 (-0.6919224E-07) number of electron 183.9999968 magnetization augmentation part 6.1475717 magnetization Broyden mixing: rms(total) = 0.87608E-04 rms(broyden)= 0.87408E-04 rms(prec ) = 0.98018E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7082 8.7186 6.3562 3.8667 2.4165 2.4165 2.1590 1.5831 1.5831 1.2085 1.2085 1.0291 1.0291 1.2300 1.2300 0.3035 0.3561 0.9419 0.9419 0.9870 0.9870 0.8272 0.8272 0.9241 0.9241 0.8644 0.5033 0.6993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.42492269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60072985 PAW double counting = 18999.99732681 -18855.55199177 entropy T*S EENTRO = 0.05078268 eigenvalues EBANDS = -2133.48032287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22557536 eV energy without entropy = -383.27635804 energy(sigma->0) = -383.24250292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1080412E-04 (-0.4942123E-07) number of electron 183.9999968 magnetization augmentation part 6.1475692 magnetization Broyden mixing: rms(total) = 0.48480E-04 rms(broyden)= 0.48289E-04 rms(prec ) = 0.55962E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7159 8.7814 6.4858 3.9192 2.5043 2.5043 1.9530 1.9530 1.5523 1.5523 1.2432 1.2432 1.0327 1.0327 1.2960 0.9323 0.9323 0.8240 0.8240 0.9639 0.9639 0.9693 0.9693 0.8750 0.8750 0.3561 0.3035 0.6987 0.5033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.42735980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60072992 PAW double counting = 18999.98108030 -18855.53574116 entropy T*S EENTRO = 0.05078034 eigenvalues EBANDS = -2133.47789839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22558616 eV energy without entropy = -383.27636650 energy(sigma->0) = -383.24251294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6070382E-05 (-0.2083952E-07) number of electron 183.9999968 magnetization augmentation part 6.1475692 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.34111703 -Hartree energ DENC = -21446.42844866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60068558 PAW double counting = 18999.97163788 -18855.52629390 entropy T*S EENTRO = 0.05077948 eigenvalues EBANDS = -2133.47677524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22559223 eV energy without entropy = -383.27637171 energy(sigma->0) = -383.24251872 -------------------------------------------------------------------------------------------------------- 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 -57.5603 2 -57.3983 3 -57.9502 4 -57.6526 5 -57.5209 6 -58.0469 7 -93.0349 8 -93.5014 9 -93.0144 10 -92.7638 11 -92.7409 12 -93.1811 13 -93.6011 14 -93.1333 15 -92.8043 16 -92.7693 17 -79.3408 18 -79.6758 19 -80.4120 20 -80.2261 21 -79.6191 22 -79.8378 23 -80.5335 24 -80.3080 25 -71.9554 26 -72.1945 27 -72.2067 28 -71.9214 29 -72.1379 30 -72.3009 31 -41.6780 32 -41.5835 33 -43.3890 34 -41.1947 35 -41.1499 36 -41.2560 37 -41.7488 38 -41.7834 39 -41.7173 40 -44.7350 41 -44.6709 42 -39.7139 43 -39.7171 44 -39.7575 45 -39.7163 46 -39.7038 47 -39.7899 48 -42.8920 49 -42.9099 50 -42.8870 51 -42.9502 52 -41.8124 53 -41.7400 54 -43.6306 55 -41.4364 56 -41.4658 57 -41.5480 58 -41.8391 59 -41.8672 60 -41.8158 61 -44.8534 62 -44.7538 63 -39.9308 64 -39.8375 65 -39.8307 66 -39.8287 67 -39.7092 68 -39.7850 69 -42.9149 70 -42.9197 71 -43.0039 72 -43.0178 E-fermi : -5.1641 XC(G=0): -1.0213 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0935 2.00000 2 -24.9869 2.00000 3 -24.5406 2.00000 4 -24.4307 2.00000 5 -24.2282 2.00000 6 -24.0357 2.00000 7 -23.7107 2.00000 8 -23.5021 2.00000 9 -20.5866 2.00000 10 -20.4939 2.00000 11 -20.3299 2.00000 12 -20.3163 2.00000 13 -19.5348 2.00000 14 -19.5314 2.00000 15 -17.3484 2.00000 16 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0.031 -0.006 -3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -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 4875.91280 4474.27189 5739.14370 701.62513 -469.04742 1266.10170 Hartree 6832.93030 6607.46186 8006.04447 604.50798 -397.84530 1217.72036 E(xc) -724.06300 -724.50922 -724.28177 0.24762 -0.29831 -0.00261 Local -13698.59530-13071.03301-15714.63701 -1299.64155 845.46502 -2486.52141 n-local -65.55208 -62.28743 -64.22827 -0.39176 -0.21099 -1.77252 augment 10.88815 10.15521 10.05467 -0.33949 1.43834 -0.01619 Kinetic 2748.11678 2742.91535 2724.81278 -4.86316 20.83714 6.05976 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.5996069 -10.2625995 -10.3286888 1.1447662 0.3384851 1.5690792 in kB -1.3528798 -1.8269449 -1.8387101 0.2037909 0.0602570 0.2793270 external PRESSURE = -1.6728449 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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0.227E-12 0.284E-12 -.618E-12 -.366E+02 0.566E+02 0.322E+02 0.644E-03 -.128E-02 0.159E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54824 10.52611 4.96773 -0.003644 0.003090 -0.001814 8.10771 7.92254 4.23588 0.001082 -0.004863 0.005190 4.20164 9.10145 3.48695 0.003479 0.004156 -0.000537 19.28075 12.79896 7.22141 0.094355 0.003329 -0.000226 16.43796 11.65732 7.30915 0.072849 -0.055780 0.069582 17.75952 15.53221 7.22040 0.000470 -0.000552 0.000133 8.16635 9.78650 4.34097 -0.028829 -0.009783 -0.021175 5.14787 10.69580 3.75313 -0.012736 0.015563 0.002749 10.90782 10.77211 5.47936 -0.030652 -0.028452 -0.000208 13.55264 9.46659 5.46307 -0.123651 -0.028574 -0.171598 11.33636 8.42374 7.35287 -0.016342 0.002932 0.025282 18.11236 11.52513 6.51789 -0.028108 -0.020427 0.143802 19.18837 14.52634 6.54771 0.044170 0.025894 0.003663 18.98323 8.45836 6.44907 -0.001112 -0.012056 0.044105 17.03666 6.43148 5.39242 0.012768 0.008138 0.047641 16.88110 7.35014 8.31795 0.039832 0.035471 0.061781 8.54364 10.44604 2.87259 -0.000447 -0.010937 -0.012245 9.36273 10.19447 5.40453 -0.006243 0.032519 0.017112 5.88247 11.21488 2.33946 -0.007167 0.008439 -0.000790 4.08686 11.91728 4.15850 -0.003018 -0.007879 0.006345 17.98835 11.68443 4.87362 -0.028852 0.005366 0.045691 18.67067 10.01709 6.86665 0.073236 0.032715 -0.009513 19.05662 14.30744 4.89167 0.001509 0.000684 -0.006697 20.61539 15.35338 6.78324 0.015065 0.038543 -0.018681 11.93596 9.50459 6.10839 0.063786 -0.004205 -0.091893 10.46496 9.18328 8.63266 -0.002736 -0.003638 0.005450 14.11915 11.09763 5.48609 -0.185227 0.022827 0.029004 17.62222 7.41768 6.72208 -0.001698 -0.013039 -0.041695 17.94300 7.72677 9.61876 -0.086034 -0.032285 -0.041962 18.08410 5.17664 4.83041 0.032527 -0.021353 0.002177 6.20022 9.95368 5.84501 0.000499 0.003860 -0.004131 6.78434 11.54268 5.33034 0.000992 -0.002668 -0.004585 7.77870 10.85025 2.41196 -0.002790 0.000509 -0.005827 7.95285 7.46223 5.22316 -0.002657 -0.003199 0.003387 9.05921 7.54160 3.83445 -0.000225 -0.000695 0.001123 7.30450 7.58084 3.56533 -0.001395 0.000250 -0.000433 3.40620 9.22539 2.73626 -0.002372 0.001607 -0.003071 3.73547 8.74693 4.41984 -0.000824 0.003330 0.000431 4.87366 8.30510 3.13299 -0.001309 -0.003378 -0.000527 5.32691 11.67480 1.69047 -0.003298 0.001415 0.002623 3.23527 11.66969 4.54905 0.000714 -0.007861 0.002901 11.40027 11.16917 4.13283 -0.021381 -0.004950 -0.014644 10.87770 11.94655 6.39784 0.003550 0.009682 0.006439 14.30581 8.45174 6.27258 0.003001 0.076444 -0.045514 13.64439 9.10713 4.01666 -0.075302 -0.135292 -0.002062 10.39633 7.44325 6.74481 -0.038074 -0.049843 0.009856 12.52574 7.74333 7.93587 0.003088 -0.008940 0.008010 9.51728 9.51409 8.46459 0.007039 0.000760 0.009554 10.94689 9.79281 9.29022 -0.016917 -0.004743 -0.006881 14.89742 11.35765 4.88349 0.013007 0.000485 -0.180483 14.26355 11.53124 6.39668 -0.247115 0.058324 -0.124629 19.13490 12.82007 8.31470 0.055340 0.009565 0.002449 20.29796 12.42144 7.03626 0.166184 0.062769 0.027907 18.36802 12.52258 4.53360 -0.026561 0.008471 -0.002465 16.40778 11.45876 8.38845 0.186636 0.126207 0.074381 15.85617 10.86107 6.83353 -0.011312 -0.052587 0.115330 15.95334 12.62481 7.09470 0.048636 -0.075598 0.083205 17.73693 16.54071 6.77904 0.003452 -0.002360 -0.000278 17.82080 15.64344 8.31444 0.004243 -0.000066 -0.001140 16.79698 15.05039 6.99249 -0.002516 -0.002190 -0.000294 19.29785 15.05524 4.32257 -0.000967 0.003280 -0.014696 20.62558 16.05286 7.45348 0.004655 0.020744 0.006447 19.32780 8.36131 4.99888 0.006518 -0.009269 -0.025488 20.15861 8.05544 7.27214 0.016163 -0.018219 0.000809 15.78416 5.79420 5.88712 -0.010828 -0.010870 0.000205 16.79101 7.29022 4.20235 -0.004733 0.018787 -0.031408 15.76775 8.34008 8.42007 0.019250 -0.017590 0.009714 16.36599 5.96225 8.49546 -0.001063 -0.013698 -0.004582 18.13435 8.69702 9.84808 0.013919 0.053837 0.014152 18.74972 7.14461 9.82067 0.066818 -0.037320 0.018876 18.82497 5.40099 4.16891 -0.026013 -0.013193 0.019390 18.37224 4.42203 5.45117 -0.014685 0.028356 -0.034724 ----------------------------------------------------------------------------------- total drift: -0.038895 -0.023829 -0.010406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2255922305 eV energy without entropy= -383.2763717131 energy(sigma->0) = -383.24251872 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.501 0.013 2.187 5 0.675 1.516 0.017 2.208 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.317 1.948 9 0.678 0.961 0.266 1.905 10 0.680 0.988 0.239 1.906 11 0.680 0.984 0.236 1.900 12 0.667 0.969 0.341 1.978 13 0.672 0.961 0.319 1.952 14 0.674 0.967 0.275 1.916 15 0.679 0.981 0.236 1.896 16 0.680 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.979 0.005 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.197 0.006 3.177 26 0.963 2.235 0.014 3.212 27 0.972 2.230 0.015 3.216 28 0.975 2.195 0.006 3.176 29 0.961 2.243 0.014 3.218 30 0.964 2.231 0.014 3.209 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 0.151 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.163 0.002 0.000 0.165 57 0.162 0.002 0.000 0.164 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 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 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 33.12 55.81 3.04 91.97 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 717.629 User time (sec): 638.673 System time (sec): 78.955 Elapsed time (sec): 719.829 Maximum memory used (kb): 1305080. Average memory used (kb): N/A Minor page faults: 414340 Major page faults: 0 Voluntary context switches: 13656