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 01:22:55 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207673180 0.528236750 0.314026100 0.259635080 0.398083700 0.265195420 0.129439000 0.457017000 0.215282550 0.652522210 0.637587910 0.498649900 0.556028000 0.579908270 0.500029320 0.602586840 0.774691650 0.498523080 0.261600360 0.491255600 0.272249180 0.160990630 0.536721090 0.233011230 0.353093630 0.540473810 0.348332120 0.442183840 0.475921960 0.348906700 0.367437300 0.423343490 0.472684110 0.613064280 0.573770780 0.450753200 0.650174690 0.724235940 0.453797550 0.643322730 0.421141440 0.447138880 0.578451050 0.319680140 0.376723280 0.573290570 0.365615100 0.571591320 0.274184410 0.524325210 0.174422720 0.301617300 0.511514160 0.343130240 0.185508390 0.562542830 0.138751370 0.125661020 0.597869400 0.259988690 0.610672920 0.582049460 0.341063270 0.632773460 0.499036860 0.475031650 0.645924010 0.713461180 0.343297950 0.697771980 0.765602420 0.469467600 0.387821070 0.477548340 0.389919860 0.338302990 0.461132500 0.558106590 0.464073400 0.555651270 0.354984010 0.598014060 0.368956740 0.465346720 0.608542550 0.384392260 0.658678010 0.613451710 0.257038280 0.339404930 0.196073610 0.499622160 0.372498790 0.215528020 0.579066640 0.338186040 0.248679350 0.544473280 0.143645340 0.254486270 0.375080980 0.331019210 0.291353700 0.379038650 0.238441660 0.232868600 0.380967930 0.220505610 0.102925800 0.463217250 0.165226630 0.113901870 0.439272550 0.277472860 0.151849900 0.417211670 0.191671240 0.166994010 0.585647000 0.095576780 0.097266440 0.585512780 0.286027070 0.369458970 0.560430970 0.258456880 0.351937580 0.599293930 0.409330700 0.466261760 0.423614020 0.401601670 0.444353700 0.458624550 0.252233610 0.335959820 0.374183130 0.432424360 0.406902890 0.389083260 0.511978450 0.306687770 0.477633830 0.547166500 0.354298360 0.491549100 0.602095920 0.487079320 0.570626310 0.309291930 0.469917020 0.577876350 0.414851730 0.648389630 0.639126220 0.571730570 0.686585550 0.618833270 0.486191770 0.623048860 0.624384900 0.319253040 0.556111530 0.569980610 0.572136020 0.534075710 0.542882470 0.468179560 0.541532210 0.629826720 0.489004660 0.601814700 0.825115610 0.469112540 0.604625230 0.780217530 0.571470290 0.570510340 0.750539960 0.483326160 0.653887270 0.750880920 0.305331770 0.698118100 0.800645170 0.514074590 0.654873600 0.416080410 0.350384340 0.682528660 0.400762120 0.501941760 0.536668570 0.287747400 0.409593410 0.570271470 0.362592060 0.297152660 0.536131670 0.415009430 0.578001460 0.556143510 0.296176440 0.583473250 0.615117170 0.433008190 0.673631520 0.635577820 0.355291400 0.671829560 0.638069380 0.268104020 0.295167440 0.622999430 0.219266180 0.380631210 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) 0.20767318 0.52823675 0.31402610 0.25963508 0.39808370 0.26519542 0.12943900 0.45701700 0.21528255 0.65252221 0.63758791 0.49864990 0.55602800 0.57990827 0.50002932 0.60258684 0.77469165 0.49852308 0.26160036 0.49125560 0.27224918 0.16099063 0.53672109 0.23301123 0.35309363 0.54047381 0.34833212 0.44218384 0.47592196 0.34890670 0.36743730 0.42334349 0.47268411 0.61306428 0.57377078 0.45075320 0.65017469 0.72423594 0.45379755 0.64332273 0.42114144 0.44713888 0.57845105 0.31968014 0.37672328 0.57329057 0.36561510 0.57159132 0.27418441 0.52432521 0.17442272 0.30161730 0.51151416 0.34313024 0.18550839 0.56254283 0.13875137 0.12566102 0.59786940 0.25998869 0.61067292 0.58204946 0.34106327 0.63277346 0.49903686 0.47503165 0.64592401 0.71346118 0.34329795 0.69777198 0.76560242 0.46946760 0.38782107 0.47754834 0.38991986 0.33830299 0.46113250 0.55810659 0.46407340 0.55565127 0.35498401 0.59801406 0.36895674 0.46534672 0.60854255 0.38439226 0.65867801 0.61345171 0.25703828 0.33940493 0.19607361 0.49962216 0.37249879 0.21552802 0.57906664 0.33818604 0.24867935 0.54447328 0.14364534 0.25448627 0.37508098 0.33101921 0.29135370 0.37903865 0.23844166 0.23286860 0.38096793 0.22050561 0.10292580 0.46321725 0.16522663 0.11390187 0.43927255 0.27747286 0.15184990 0.41721167 0.19167124 0.16699401 0.58564700 0.09557678 0.09726644 0.58551278 0.28602707 0.36945897 0.56043097 0.25845688 0.35193758 0.59929393 0.40933070 0.46626176 0.42361402 0.40160167 0.44435370 0.45862455 0.25223361 0.33595982 0.37418313 0.43242436 0.40690289 0.38908326 0.51197845 0.30668777 0.47763383 0.54716650 0.35429836 0.49154910 0.60209592 0.48707932 0.57062631 0.30929193 0.46991702 0.57787635 0.41485173 0.64838963 0.63912622 0.57173057 0.68658555 0.61883327 0.48619177 0.62304886 0.62438490 0.31925304 0.55611153 0.56998061 0.57213602 0.53407571 0.54288247 0.46817956 0.54153221 0.62982672 0.48900466 0.60181470 0.82511561 0.46911254 0.60462523 0.78021753 0.57147029 0.57051034 0.75053996 0.48332616 0.65388727 0.75088092 0.30533177 0.69811810 0.80064517 0.51407459 0.65487360 0.41608041 0.35038434 0.68252866 0.40076212 0.50194176 0.53666857 0.28774740 0.40959341 0.57027147 0.36259206 0.29715266 0.53613167 0.41500943 0.57800146 0.55614351 0.29617644 0.58347325 0.61511717 0.43300819 0.67363152 0.63557782 0.35529140 0.67182956 0.63806938 0.26810402 0.29516744 0.62299943 0.21926618 0.38063121 position of ions in cartesian coordinates (Angst): 6.23019540 10.56473500 4.71039150 7.78905240 7.96167400 3.97793130 3.88317000 9.14034000 3.22923825 19.57566630 12.75175820 7.47974850 16.68084000 11.59816540 7.50043980 18.07760520 15.49383300 7.47784620 7.84801080 9.82511200 4.08373770 4.82971890 10.73442180 3.49516845 10.59280890 10.80947620 5.22498180 13.26551520 9.51843920 5.23360050 11.02311900 8.46686980 7.09026165 18.39192840 11.47541560 6.76129800 19.50524070 14.48471880 6.80696325 19.29968190 8.42282880 6.70708320 17.35353150 6.39360280 5.65084920 17.19871710 7.31230200 8.57386980 8.22553230 10.48650420 2.61634080 9.04851900 10.23028320 5.14695360 5.56525170 11.25085660 2.08127055 3.76983060 11.95738800 3.89983035 18.32018760 11.64098920 5.11594905 18.98320380 9.98073720 7.12547475 19.37772030 14.26922360 5.14946925 20.93315940 15.31204840 7.04201400 11.63463210 9.55096680 5.84879790 10.14908970 9.22265000 8.37159885 13.92220200 11.11302540 5.32476015 17.94042180 7.37913480 6.98020080 18.25627650 7.68784520 9.88017015 18.40355130 5.14076560 5.09107395 5.88220830 9.99244320 5.58748185 6.46584060 11.58133280 5.07279060 7.46038050 10.88946560 2.15468010 7.63458810 7.50161960 4.96528815 8.74061100 7.58077300 3.57662490 6.98605800 7.61935860 3.30758415 3.08777400 9.26434500 2.47839945 3.41705610 8.78545100 4.16209290 4.55549700 8.34423340 2.87506860 5.00982030 11.71294000 1.43365170 2.91799320 11.71025560 4.29040605 11.08376910 11.20861940 3.87685320 10.55812740 11.98587860 6.13996050 13.98785280 8.47228040 6.02402505 13.33061100 9.17249100 3.78350415 10.07879460 7.48366260 6.48636540 12.20708670 7.78166520 7.67967675 9.20063310 9.55267660 8.20749750 10.62895080 9.83098200 9.03143880 14.61237960 11.41252620 4.63937895 14.09751060 11.55752700 6.22277595 19.45168890 12.78252440 8.57595855 20.59756650 12.37666540 7.29287655 18.69146580 12.48769800 4.78879560 16.68334590 11.39961220 8.58204030 16.02227130 10.85764940 7.02269340 16.24596630 12.59653440 7.33506990 18.05444100 16.50231220 7.03668810 18.13875690 15.60435060 8.57205435 17.11531020 15.01079920 7.24989240 19.61661810 15.01761840 4.57997655 20.94354300 16.01290340 7.71111885 19.64620800 8.32160820 5.25576510 20.47585980 8.01524240 7.52912640 16.10005710 5.75494800 6.14390115 17.10814410 7.25184120 4.45728990 16.08395010 8.30018860 8.67002190 16.68430530 5.92352880 8.75209875 18.45351510 8.66016380 10.10447280 19.06733460 7.10582800 10.07744340 19.14208140 5.36208040 4.42751160 18.68998290 4.38532360 5.70946815 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2385 Maximum index for augmentation-charges 1420 (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) : 0.1448868E+04 (-0.4419537E+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 = 14194.43905503 -Hartree energ DENC = -19712.61162167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85295988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00198171 eigenvalues EBANDS = -1102.66472590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.86760124 eV energy without entropy = 1448.86561953 energy(sigma->0) = 1448.86694067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224114E+04 (-0.1148313E+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 = 14194.43905503 -Hartree energ DENC = -19712.61162167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85295988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03528558 eigenvalues EBANDS = -2326.81199856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.75363245 eV energy without entropy = 224.71834687 energy(sigma->0) = 224.74187059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872153E+03 (-0.5835836E+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 = 14194.43905503 -Hartree energ DENC = -19712.61162167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85295988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02612185 eigenvalues EBANDS = -2914.01809301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.46162573 eV energy without entropy = -362.48774758 energy(sigma->0) = -362.47033301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7092798E+02 (-0.7069672E+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 = 14194.43905503 -Hartree energ DENC = -19712.61162167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85295988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03930130 eigenvalues EBANDS = -2984.95925110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38960436 eV energy without entropy = -433.42890566 energy(sigma->0) = -433.40270480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590705E+01 (-0.1587990E+01) number of electron 183.9999990 magnetization augmentation part 8.2855977 magnetization Broyden mixing: rms(total) = 0.42608E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -19712.61162167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85295988 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03952068 eigenvalues EBANDS = -2986.55017502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98030891 eV energy without entropy = -435.01982959 energy(sigma->0) = -434.99348247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4593074E+02 (-0.1479348E+02) number of electron 183.9999995 magnetization augmentation part 6.3927452 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20141.19362173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15124563 PAW double counting = 10122.58382210 -9977.09191255 entropy T*S EENTRO = 0.05055141 eigenvalues EBANDS = -2532.23041177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04956629 eV energy without entropy = -389.10011770 energy(sigma->0) = -389.06641676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3447571E+01 (-0.1359057E+01) number of electron 183.9999995 magnetization augmentation part 6.0997501 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20284.23291600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36286845 PAW double counting = 15018.58193983 -14873.81249560 entropy T*S EENTRO = 0.03013032 eigenvalues EBANDS = -2393.21228276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60199513 eV energy without entropy = -385.63212545 energy(sigma->0) = -385.61203857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1476201E+01 (-0.1967598E+00) number of electron 183.9999994 magnetization augmentation part 6.1956221 magnetization Broyden mixing: rms(total) = 0.42927E+00 rms(broyden)= 0.42921E+00 rms(prec ) = 0.44843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 2.2743 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20357.22230094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33342489 PAW double counting = 17236.58382728 -17092.02332540 entropy T*S EENTRO = 0.04919435 eigenvalues EBANDS = -2322.52737478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12579398 eV energy without entropy = -384.17498833 energy(sigma->0) = -384.14219209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5448654E+00 (-0.9309639E-01) number of electron 183.9999993 magnetization augmentation part 6.1677694 magnetization Broyden mixing: rms(total) = 0.12223E+00 rms(broyden)= 0.12204E+00 rms(prec ) = 0.14218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 2.3210 1.0615 1.0615 0.7923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20440.38370121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53034641 PAW double counting = 18923.42694904 -18779.17410758 entropy T*S EENTRO = 0.03624567 eigenvalues EBANDS = -2242.69742157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58092861 eV energy without entropy = -383.61717428 energy(sigma->0) = -383.59301050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5378003E-01 (-0.3742822E-01) number of electron 183.9999994 magnetization augmentation part 6.1568318 magnetization Broyden mixing: rms(total) = 0.11895E+00 rms(broyden)= 0.11873E+00 rms(prec ) = 0.13681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1591 2.2826 1.2017 0.9389 0.9389 0.4331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20457.45101378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01602827 PAW double counting = 19004.50999721 -18860.23521021 entropy T*S EENTRO = 0.04535748 eigenvalues EBANDS = -2226.09306817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52714858 eV energy without entropy = -383.57250605 energy(sigma->0) = -383.54226774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3422703E-01 (-0.2048156E-01) number of electron 183.9999993 magnetization augmentation part 6.1573977 magnetization Broyden mixing: rms(total) = 0.80065E-01 rms(broyden)= 0.79815E-01 rms(prec ) = 0.96851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 2.2380 1.3940 1.0553 1.0553 0.8284 0.3214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20464.81000048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11241099 PAW double counting = 18984.94315209 -18840.63357166 entropy T*S EENTRO = 0.05431927 eigenvalues EBANDS = -2218.83999238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49292154 eV energy without entropy = -383.54724082 energy(sigma->0) = -383.51102797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1980510E-01 (-0.6024747E-02) number of electron 183.9999994 magnetization augmentation part 6.1572885 magnetization Broyden mixing: rms(total) = 0.84787E-01 rms(broyden)= 0.84569E-01 rms(prec ) = 0.98274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 2.1467 1.7481 1.0621 1.0621 0.6170 0.6170 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20479.29639766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36662606 PAW double counting = 18981.49211586 -18837.13163713 entropy T*S EENTRO = 0.05192393 eigenvalues EBANDS = -2204.63650813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47311644 eV energy without entropy = -383.52504037 energy(sigma->0) = -383.49042442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1437871E-01 (-0.1709110E-02) number of electron 183.9999994 magnetization augmentation part 6.1542417 magnetization Broyden mixing: rms(total) = 0.48433E-01 rms(broyden)= 0.48134E-01 rms(prec ) = 0.62138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1577 2.3380 2.3380 1.1168 1.1168 0.9183 0.5578 0.5578 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20487.26352304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51383878 PAW double counting = 18977.22149685 -18832.84235840 entropy T*S EENTRO = 0.05136542 eigenvalues EBANDS = -2196.82031798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45873773 eV energy without entropy = -383.51010315 energy(sigma->0) = -383.47585954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1344521E-01 (-0.1730630E-02) number of electron 183.9999994 magnetization augmentation part 6.1524295 magnetization Broyden mixing: rms(total) = 0.31021E-01 rms(broyden)= 0.30900E-01 rms(prec ) = 0.40844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2136 2.6759 2.6759 1.0973 1.0973 0.9921 0.9921 0.5361 0.5361 0.3195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20507.35991172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84767243 PAW double counting = 18967.90731135 -18823.48200393 entropy T*S EENTRO = 0.05005644 eigenvalues EBANDS = -2177.08917771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44529252 eV energy without entropy = -383.49534896 energy(sigma->0) = -383.46197800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3287392E-03 (-0.1162904E-02) number of electron 183.9999994 magnetization augmentation part 6.1490676 magnetization Broyden mixing: rms(total) = 0.14643E-01 rms(broyden)= 0.14598E-01 rms(prec ) = 0.22731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 3.2595 2.5239 1.2278 1.2278 0.9956 0.9503 0.9503 0.5303 0.5303 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20522.46834757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06508022 PAW double counting = 18953.65575557 -18809.20946543 entropy T*S EENTRO = 0.04961764 eigenvalues EBANDS = -2162.21836483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44496378 eV energy without entropy = -383.49458142 energy(sigma->0) = -383.46150299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1011285E-01 (-0.5848011E-03) number of electron 183.9999994 magnetization augmentation part 6.1492211 magnetization Broyden mixing: rms(total) = 0.16015E-01 rms(broyden)= 0.15991E-01 rms(prec ) = 0.20318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 3.5947 2.4895 1.3551 1.3551 1.0783 0.9598 0.9598 0.7480 0.5359 0.5359 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20532.95391953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14328609 PAW double counting = 18926.23645680 -18781.77732142 entropy T*S EENTRO = 0.04991292 eigenvalues EBANDS = -2151.83425212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45507663 eV energy without entropy = -383.50498955 energy(sigma->0) = -383.47171427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8418596E-02 (-0.2449373E-03) number of electron 183.9999994 magnetization augmentation part 6.1488074 magnetization Broyden mixing: rms(total) = 0.10299E-01 rms(broyden)= 0.10264E-01 rms(prec ) = 0.13703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 4.0940 2.4565 1.9189 1.1346 1.1346 1.0294 1.0294 0.8406 0.5434 0.5434 0.3188 0.5468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20539.14098528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18727841 PAW double counting = 18918.48210941 -18774.02071135 entropy T*S EENTRO = 0.04946550 eigenvalues EBANDS = -2145.70141255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46349523 eV energy without entropy = -383.51296073 energy(sigma->0) = -383.47998373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7562793E-02 (-0.1633957E-03) number of electron 183.9999994 magnetization augmentation part 6.1489027 magnetization Broyden mixing: rms(total) = 0.72312E-02 rms(broyden)= 0.72068E-02 rms(prec ) = 0.94788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 4.8389 2.5606 2.1509 1.2091 1.2091 1.2161 0.9449 0.9449 0.9113 0.5395 0.5395 0.3188 0.4466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20544.12236772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21620308 PAW double counting = 18915.57024800 -18771.10760377 entropy T*S EENTRO = 0.05015883 eigenvalues EBANDS = -2140.75845707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47105802 eV energy without entropy = -383.52121685 energy(sigma->0) = -383.48777763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7997619E-02 (-0.8774729E-04) number of electron 183.9999994 magnetization augmentation part 6.1484963 magnetization Broyden mixing: rms(total) = 0.41825E-02 rms(broyden)= 0.41792E-02 rms(prec ) = 0.56936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 5.9185 2.7363 2.4298 1.3336 1.2314 1.2314 0.9982 0.9982 0.8670 0.8670 0.5405 0.5405 0.3188 0.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20547.72298540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22658642 PAW double counting = 18914.93821883 -18770.47467103 entropy T*S EENTRO = 0.04990169 eigenvalues EBANDS = -2137.17686679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47905564 eV energy without entropy = -383.52895733 energy(sigma->0) = -383.49568954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7635332E-02 (-0.5175478E-04) number of electron 183.9999994 magnetization augmentation part 6.1481978 magnetization Broyden mixing: rms(total) = 0.28592E-02 rms(broyden)= 0.28483E-02 rms(prec ) = 0.37196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 6.3864 3.0995 2.4346 1.5145 1.3247 1.3247 0.9618 0.9618 1.0241 1.0241 0.7835 0.5411 0.5411 0.3188 0.4474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20549.95924489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22859591 PAW double counting = 18918.87836590 -18774.41523897 entropy T*S EENTRO = 0.04993774 eigenvalues EBANDS = -2134.94986729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48669097 eV energy without entropy = -383.53662872 energy(sigma->0) = -383.50333689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6456777E-02 (-0.4073453E-04) number of electron 183.9999994 magnetization augmentation part 6.1480348 magnetization Broyden mixing: rms(total) = 0.33437E-02 rms(broyden)= 0.33395E-02 rms(prec ) = 0.38115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5746 7.1120 3.4501 2.3988 2.1421 1.2227 1.2227 1.0474 1.0474 0.9983 0.9983 0.8535 0.8535 0.5406 0.5406 0.3188 0.4472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20550.82815187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22065166 PAW double counting = 18924.30780726 -18779.84482964 entropy T*S EENTRO = 0.04997595 eigenvalues EBANDS = -2134.07936174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49314775 eV energy without entropy = -383.54312371 energy(sigma->0) = -383.50980640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2989708E-02 (-0.1345447E-04) number of electron 183.9999994 magnetization augmentation part 6.1481297 magnetization Broyden mixing: rms(total) = 0.11607E-02 rms(broyden)= 0.11523E-02 rms(prec ) = 0.14823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 7.6514 3.9313 2.4641 2.4641 1.2858 1.2858 0.9837 0.9837 1.0134 1.0134 0.9730 0.9422 0.9422 0.5406 0.5406 0.3188 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.23860402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21526785 PAW double counting = 18925.92513354 -18781.46121382 entropy T*S EENTRO = 0.04992534 eigenvalues EBANDS = -2133.66740699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49613746 eV energy without entropy = -383.54606280 energy(sigma->0) = -383.51277924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1741031E-02 (-0.9843830E-05) number of electron 183.9999994 magnetization augmentation part 6.1481879 magnetization Broyden mixing: rms(total) = 0.13775E-02 rms(broyden)= 0.13727E-02 rms(prec ) = 0.15568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6059 7.7312 4.0195 2.4800 2.4800 1.2770 1.2770 1.0183 1.0183 1.1837 0.9675 0.9675 1.0457 0.7970 0.7970 0.5406 0.5406 0.3188 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.35724864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21094552 PAW double counting = 18925.85711578 -18781.39271301 entropy T*S EENTRO = 0.04993333 eigenvalues EBANDS = -2133.54667209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49787849 eV energy without entropy = -383.54781182 energy(sigma->0) = -383.51452293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4666380E-03 (-0.8864640E-06) number of electron 183.9999994 magnetization augmentation part 6.1481255 magnetization Broyden mixing: rms(total) = 0.56803E-03 rms(broyden)= 0.56616E-03 rms(prec ) = 0.73721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6741 8.1148 4.5532 2.6033 2.6033 1.8907 1.0839 1.0839 0.9891 0.9891 1.1275 1.1275 1.0292 1.0292 0.8678 0.8678 0.5406 0.5406 0.3188 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.39758073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21098224 PAW double counting = 18925.38694795 -18780.92277523 entropy T*S EENTRO = 0.04993832 eigenvalues EBANDS = -2133.50661831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49834513 eV energy without entropy = -383.54828345 energy(sigma->0) = -383.51499124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7174007E-03 (-0.3817570E-05) number of electron 183.9999994 magnetization augmentation part 6.1480757 magnetization Broyden mixing: rms(total) = 0.37232E-03 rms(broyden)= 0.37136E-03 rms(prec ) = 0.46575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6737 8.1997 5.0128 2.6682 2.6682 1.8238 1.3754 1.0518 1.0518 0.9981 0.9981 1.1435 1.0757 1.0757 0.8523 0.8523 0.7782 0.5406 0.5406 0.3188 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.45559285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21000912 PAW double counting = 18924.80004821 -18780.33608764 entropy T*S EENTRO = 0.04993028 eigenvalues EBANDS = -2133.44813028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49906253 eV energy without entropy = -383.54899281 energy(sigma->0) = -383.51570596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1864606E-03 (-0.3618105E-06) number of electron 183.9999994 magnetization augmentation part 6.1480593 magnetization Broyden mixing: rms(total) = 0.28079E-03 rms(broyden)= 0.28067E-03 rms(prec ) = 0.35305E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7412 8.3809 5.4138 3.0716 2.6180 2.0671 2.0671 1.1477 1.1477 0.9813 0.9813 1.1094 1.1094 1.0499 0.9590 0.9590 0.8338 0.8214 0.5406 0.5406 0.3188 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.47221288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20995736 PAW double counting = 18924.84321735 -18780.37933229 entropy T*S EENTRO = 0.04992898 eigenvalues EBANDS = -2133.43156814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49924899 eV energy without entropy = -383.54917797 energy(sigma->0) = -383.51589198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2152335E-03 (-0.9559763E-06) number of electron 183.9999994 magnetization augmentation part 6.1480902 magnetization Broyden mixing: rms(total) = 0.26558E-03 rms(broyden)= 0.26525E-03 rms(prec ) = 0.29612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 8.5472 5.8052 3.2741 2.4853 2.4853 1.5133 1.5133 1.0774 1.0774 0.9736 0.9736 1.0997 1.0997 0.9025 0.9025 0.9818 0.8594 0.8594 0.5406 0.5406 0.3188 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.49974723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20984924 PAW double counting = 18924.48677495 -18780.02288543 entropy T*S EENTRO = 0.04992992 eigenvalues EBANDS = -2133.40414631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49946422 eV energy without entropy = -383.54939415 energy(sigma->0) = -383.51610753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3708424E-04 (-0.2187821E-06) number of electron 183.9999994 magnetization augmentation part 6.1480899 magnetization Broyden mixing: rms(total) = 0.21089E-03 rms(broyden)= 0.21070E-03 rms(prec ) = 0.23186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7157 8.5206 5.9051 3.4410 2.5096 2.5096 1.5317 1.5317 1.1105 1.1105 0.9015 0.9015 0.9836 0.9836 1.0708 1.0708 1.0567 0.3188 0.5406 0.5406 0.8682 0.8682 0.4473 0.7385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.50944813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20996396 PAW double counting = 18924.57930634 -18780.11548709 entropy T*S EENTRO = 0.04993141 eigenvalues EBANDS = -2133.39452843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49950131 eV energy without entropy = -383.54943272 energy(sigma->0) = -383.51614511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2261052E-04 (-0.1151851E-06) number of electron 183.9999994 magnetization augmentation part 6.1480867 magnetization Broyden mixing: rms(total) = 0.13676E-03 rms(broyden)= 0.13671E-03 rms(prec ) = 0.15794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7259 8.5763 6.1322 3.5322 2.4821 2.4821 1.3129 1.3129 1.4049 1.3387 1.3387 1.0491 1.0491 1.0029 1.0029 1.0435 1.0435 0.3188 0.5406 0.5406 0.8991 0.8991 0.8362 0.8362 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.51442245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21000941 PAW double counting = 18924.53009679 -18780.06628036 entropy T*S EENTRO = 0.04993232 eigenvalues EBANDS = -2133.38962026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49952392 eV energy without entropy = -383.54945624 energy(sigma->0) = -383.51616803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2416398E-04 (-0.1279390E-06) number of electron 183.9999994 magnetization augmentation part 6.1480604 magnetization Broyden mixing: rms(total) = 0.16653E-03 rms(broyden)= 0.16625E-03 rms(prec ) = 0.17977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7442 8.6783 6.3658 3.9098 2.6141 2.4119 1.8021 1.8021 1.1033 1.1033 1.2736 1.1874 1.1874 0.9954 0.9954 1.0024 1.0024 0.3188 0.5406 0.5406 0.9144 0.9144 0.8275 0.8275 0.8400 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.52259402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21004927 PAW double counting = 18924.55349973 -18780.08967234 entropy T*S EENTRO = 0.04993299 eigenvalues EBANDS = -2133.38152434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49954808 eV energy without entropy = -383.54948108 energy(sigma->0) = -383.51619241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1723715E-04 (-0.5844426E-07) number of electron 183.9999994 magnetization augmentation part 6.1480640 magnetization Broyden mixing: rms(total) = 0.13465E-03 rms(broyden)= 0.13462E-03 rms(prec ) = 0.14307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7731 8.7941 6.7121 4.4392 2.8288 2.5128 2.2383 1.2048 1.2048 1.3236 1.3236 1.0273 1.0273 1.2568 0.9903 0.9903 0.3188 0.5406 0.5406 0.4473 0.9540 0.9540 1.0158 1.0158 0.8166 0.8166 0.8065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.52786748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20998760 PAW double counting = 18924.55884779 -18780.09496509 entropy T*S EENTRO = 0.04993232 eigenvalues EBANDS = -2133.37626108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49956532 eV energy without entropy = -383.54949764 energy(sigma->0) = -383.51620943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7946153E-05 (-0.4604084E-07) number of electron 183.9999994 magnetization augmentation part 6.1480640 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.43905503 -Hartree energ DENC = -20551.52950367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20994001 PAW double counting = 18924.59858633 -18780.13468066 entropy T*S EENTRO = 0.04993112 eigenvalues EBANDS = -2133.37460702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49957327 eV energy without entropy = -383.54950438 energy(sigma->0) = -383.51621697 -------------------------------------------------------------------------------------------------------- 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 -57.5857 2 -57.4224 3 -57.9688 4 -57.6534 5 -57.5696 6 -58.0281 7 -93.0672 8 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-.195E+01 0.539E+01 -.432E+01 0.869E-06 0.504E-04 0.266E-04 ----------------------------------------------------------------------------------------------- 0.395E+02 -.588E+02 -.320E+02 -.142E-12 0.995E-13 0.995E-13 -.395E+02 0.588E+02 0.320E+02 0.114E-02 -.170E-02 0.201E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23020 10.56473 4.71039 0.007491 -0.001399 -0.002188 7.78905 7.96167 3.97793 -0.000994 -0.006943 0.004812 3.88317 9.14034 3.22924 0.000031 0.000251 -0.001448 19.57567 12.75176 7.47975 0.010115 0.012466 -0.000693 16.68084 11.59817 7.50044 0.013568 0.003477 0.010208 18.07761 15.49383 7.47785 -0.001688 0.000805 -0.001108 7.84801 9.82511 4.08374 0.003696 -0.004164 -0.007395 4.82972 10.73442 3.49517 0.000215 -0.001272 0.004900 10.59281 10.80948 5.22498 -0.008230 -0.008394 -0.005444 13.26552 9.51844 5.23360 0.004290 -0.007097 0.003246 11.02312 8.46687 7.09026 -0.002117 -0.003937 0.005498 18.39193 11.47542 6.76130 0.009518 -0.000206 0.005158 19.50524 14.48472 6.80696 -0.007493 -0.002068 -0.006515 19.29968 8.42283 6.70708 0.020808 0.006586 0.017210 17.35353 6.39360 5.65085 -0.010718 0.042567 0.014501 17.19872 7.31230 8.57387 0.036697 0.004726 0.088465 8.22553 10.48650 2.61634 -0.000816 -0.011432 -0.009477 9.04852 10.23028 5.14695 -0.001874 0.000413 -0.002207 5.56525 11.25086 2.08127 -0.000559 0.000702 -0.001432 3.76983 11.95739 3.89983 0.003468 -0.001122 0.003818 18.32019 11.64099 5.11595 -0.010742 0.007483 0.013197 18.98320 9.98074 7.12547 0.007432 0.003612 -0.005283 19.37772 14.26922 5.14947 0.013406 -0.000542 0.002087 20.93316 15.31205 7.04201 0.010428 0.005620 -0.000574 11.63463 9.55097 5.84880 -0.009928 -0.002728 0.006804 10.14909 9.22265 8.37160 -0.003379 0.001267 0.000321 13.92220 11.11303 5.32476 -0.012272 0.017366 -0.017887 17.94042 7.37913 6.98020 -0.006823 -0.020794 -0.062036 18.25628 7.68785 9.88017 -0.017466 -0.004195 -0.022381 18.40355 5.14077 5.09107 0.000974 -0.009504 -0.006880 5.88221 9.99244 5.58748 -0.002732 0.000780 0.001454 6.46584 11.58133 5.07279 0.000372 0.002835 -0.003200 7.46038 10.88947 2.15468 -0.001164 -0.000079 -0.002325 7.63459 7.50162 4.96529 -0.004867 -0.005868 0.006000 8.74061 7.58077 3.57662 -0.001966 -0.000222 0.000825 6.98606 7.61936 3.30758 -0.004715 0.002347 -0.001659 3.08777 9.26434 2.47840 -0.000818 0.002270 -0.001416 3.41706 8.78545 4.16209 -0.001810 0.004236 -0.002883 4.55550 8.34423 2.87507 -0.004264 -0.001653 -0.000602 5.00982 11.71294 1.43365 -0.002269 0.002519 -0.001214 2.91799 11.71026 4.29041 0.002413 -0.003771 0.000162 11.08377 11.20862 3.87685 0.006380 0.006743 -0.002741 10.55813 11.98588 6.13996 -0.000137 0.011306 0.012360 13.98785 8.47228 6.02403 -0.001523 -0.000582 -0.006409 13.33061 9.17249 3.78350 -0.007044 -0.016120 -0.023948 10.07879 7.48366 6.48637 0.001206 0.000381 -0.003049 12.20709 7.78167 7.67968 -0.000032 -0.000130 -0.003217 9.20063 9.55268 8.20750 -0.001853 -0.003678 -0.004198 10.62895 9.83098 9.03144 -0.002392 0.000642 -0.001692 14.61238 11.41253 4.63938 0.003440 -0.010410 -0.023039 14.09751 11.55753 6.22278 -0.034858 0.001161 -0.001082 19.45169 12.78252 8.57596 0.001801 -0.000565 -0.001517 20.59757 12.37667 7.29288 0.010515 0.005097 -0.001278 18.69147 12.48770 4.78880 -0.003674 -0.005036 0.000266 16.68335 11.39961 8.58204 0.010824 0.007933 0.023364 16.02227 10.85765 7.02269 0.021759 -0.015848 0.014628 16.24597 12.59653 7.33507 0.005705 -0.003148 0.007470 18.05444 16.50231 7.03669 0.001292 0.000987 0.000812 18.13876 15.60435 8.57205 0.001500 0.002628 -0.002648 17.11531 15.01080 7.24989 0.002822 0.002118 0.002144 19.61662 15.01762 4.57998 0.001793 -0.001366 -0.000198 20.94354 16.01290 7.71112 -0.000056 0.006642 0.004422 19.64621 8.32161 5.25577 -0.004119 0.001098 0.003989 20.47586 8.01524 7.52913 -0.003075 0.003111 -0.003002 16.10006 5.75495 6.14390 -0.002005 0.001076 0.002222 17.10814 7.25184 4.45729 0.001079 -0.003504 0.008912 16.08395 8.30019 8.67002 -0.011873 -0.000771 0.000205 16.68431 5.92353 8.75210 0.000016 -0.004688 -0.004505 18.45352 8.66016 10.10447 -0.005046 -0.014913 -0.007365 19.06733 7.10583 10.07744 -0.014465 0.012936 -0.004622 19.14208 5.36208 4.42751 -0.000525 0.002505 -0.008768 18.68998 4.38532 5.70947 -0.002671 -0.010541 0.000063 ----------------------------------------------------------------------------------- total drift: 0.025589 -0.042453 0.014718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4995732653 eV energy without entropy= -383.5495043839 energy(sigma->0) = -383.51621697 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.984 0.239 1.902 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 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 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.239 0.014 3.215 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 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 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 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 0.161 0.002 0.000 0.163 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 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 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 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 702.348 User time (sec): 625.413 System time (sec): 76.935 Elapsed time (sec): 704.826 Maximum memory used (kb): 1304540. Average memory used (kb): N/A Minor page faults: 385280 Major page faults: 0 Voluntary context switches: 12695