vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:30:28 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.470- 14 1.73 15 1.76 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.257 0.344- 72 1.02 71 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.484 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.536 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205079950 0.528717440 0.309848750 0.257049070 0.398574200 0.260999000 0.126850620 0.457480210 0.211094730 0.655100100 0.637070660 0.502810960 0.558517860 0.579399160 0.504059470 0.605167130 0.774229070 0.502720540 0.259001850 0.491749210 0.268054670 0.158372850 0.537219380 0.228862210 0.350503810 0.540967930 0.344085090 0.439653070 0.476452100 0.344813250 0.364873220 0.423829060 0.468530150 0.615612410 0.573254820 0.454943020 0.652763050 0.723764980 0.458047190 0.645900740 0.420650270 0.451292190 0.581070700 0.319205070 0.380882450 0.575905060 0.365127310 0.575662590 0.271633570 0.524890910 0.170260750 0.299014690 0.511984970 0.338998070 0.182877590 0.562993570 0.134563970 0.123043570 0.598377550 0.255754550 0.613314110 0.581546030 0.345296850 0.635323050 0.498522580 0.479202540 0.648413880 0.712994320 0.347494970 0.700344430 0.765118100 0.473635780 0.385244070 0.478023240 0.385687900 0.335722400 0.461621920 0.553919090 0.461626140 0.556130630 0.350994000 0.600603330 0.368491290 0.469554820 0.611162230 0.383935870 0.662905590 0.616052370 0.256560380 0.343635670 0.193483720 0.500102740 0.368312480 0.212927820 0.579537990 0.334016860 0.246093050 0.544937190 0.139490490 0.251905290 0.375575950 0.326837070 0.288781610 0.379527470 0.234225160 0.230289470 0.381444440 0.216308520 0.100338190 0.463674980 0.161041560 0.111319690 0.439734820 0.273286380 0.149271680 0.417685550 0.187474070 0.164407010 0.586121360 0.091362670 0.094673380 0.585999710 0.281831060 0.366868120 0.560893490 0.254211680 0.349350010 0.599754740 0.405115100 0.463673020 0.424056440 0.397446410 0.441773140 0.459142210 0.248089920 0.333367240 0.374658010 0.428244160 0.404311980 0.389568330 0.507805550 0.304101360 0.478108290 0.542977080 0.351719710 0.492009360 0.597903260 0.484499640 0.571123510 0.305066580 0.467462200 0.578354670 0.410931800 0.650973240 0.638651440 0.575925150 0.689163860 0.618328740 0.490391340 0.625644870 0.623922890 0.323450050 0.558673790 0.569465160 0.576132670 0.536476490 0.542464010 0.472221330 0.544085810 0.629378540 0.493145530 0.604409050 0.824635580 0.473315120 0.607218710 0.779730690 0.575659280 0.573094300 0.750044360 0.487507440 0.656473050 0.750397440 0.309556140 0.700708440 0.800153150 0.518262270 0.657468700 0.415590720 0.354561610 0.685114640 0.400268800 0.506123440 0.539270770 0.287260460 0.413782160 0.572871040 0.362118040 0.301326590 0.538733600 0.414541550 0.582150700 0.558724700 0.295722510 0.587653880 0.617706560 0.432520630 0.677830290 0.638157630 0.354799570 0.675997520 0.640682190 0.267619810 0.299376910 0.625612190 0.218795340 0.384850090 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) 0.20507995 0.52871744 0.30984875 0.25704907 0.39857420 0.26099900 0.12685062 0.45748021 0.21109473 0.65510010 0.63707066 0.50281096 0.55851786 0.57939916 0.50405947 0.60516713 0.77422907 0.50272054 0.25900185 0.49174921 0.26805467 0.15837285 0.53721938 0.22886221 0.35050381 0.54096793 0.34408509 0.43965307 0.47645210 0.34481325 0.36487322 0.42382906 0.46853015 0.61561241 0.57325482 0.45494302 0.65276305 0.72376498 0.45804719 0.64590074 0.42065027 0.45129219 0.58107070 0.31920507 0.38088245 0.57590506 0.36512731 0.57566259 0.27163357 0.52489091 0.17026075 0.29901469 0.51198497 0.33899807 0.18287759 0.56299357 0.13456397 0.12304357 0.59837755 0.25575455 0.61331411 0.58154603 0.34529685 0.63532305 0.49852258 0.47920254 0.64841388 0.71299432 0.34749497 0.70034443 0.76511810 0.47363578 0.38524407 0.47802324 0.38568790 0.33572240 0.46162192 0.55391909 0.46162614 0.55613063 0.35099400 0.60060333 0.36849129 0.46955482 0.61116223 0.38393587 0.66290559 0.61605237 0.25656038 0.34363567 0.19348372 0.50010274 0.36831248 0.21292782 0.57953799 0.33401686 0.24609305 0.54493719 0.13949049 0.25190529 0.37557595 0.32683707 0.28878161 0.37952747 0.23422516 0.23028947 0.38144444 0.21630852 0.10033819 0.46367498 0.16104156 0.11131969 0.43973482 0.27328638 0.14927168 0.41768555 0.18747407 0.16440701 0.58612136 0.09136267 0.09467338 0.58599971 0.28183106 0.36686812 0.56089349 0.25421168 0.34935001 0.59975474 0.40511510 0.46367302 0.42405644 0.39744641 0.44177314 0.45914221 0.24808992 0.33336724 0.37465801 0.42824416 0.40431198 0.38956833 0.50780555 0.30410136 0.47810829 0.54297708 0.35171971 0.49200936 0.59790326 0.48449964 0.57112351 0.30506658 0.46746220 0.57835467 0.41093180 0.65097324 0.63865144 0.57592515 0.68916386 0.61832874 0.49039134 0.62564487 0.62392289 0.32345005 0.55867379 0.56946516 0.57613267 0.53647649 0.54246401 0.47222133 0.54408581 0.62937854 0.49314553 0.60440905 0.82463558 0.47331512 0.60721871 0.77973069 0.57565928 0.57309430 0.75004436 0.48750744 0.65647305 0.75039744 0.30955614 0.70070844 0.80015315 0.51826227 0.65746870 0.41559072 0.35456161 0.68511464 0.40026880 0.50612344 0.53927077 0.28726046 0.41378216 0.57287104 0.36211804 0.30132659 0.53873360 0.41454155 0.58215070 0.55872470 0.29572251 0.58765388 0.61770656 0.43252063 0.67783029 0.63815763 0.35479957 0.67599752 0.64068219 0.26761981 0.29937691 0.62561219 0.21879534 0.38485009 position of ions in cartesian coordinates (Angst): 6.15239850 10.57434880 4.64773125 7.71147210 7.97148400 3.91498500 3.80551860 9.14960420 3.16642095 19.65300300 12.74141320 7.54216440 16.75553580 11.58798320 7.56089205 18.15501390 15.48458140 7.54080810 7.77005550 9.83498420 4.02082005 4.75118550 10.74438760 3.43293315 10.51511430 10.81935860 5.16127635 13.18959210 9.52904200 5.17219875 10.94619660 8.47658120 7.02795225 18.46837230 11.46509640 6.82414530 19.58289150 14.47529960 6.87070785 19.37702220 8.41300540 6.76938285 17.43212100 6.38410140 5.71323675 17.27715180 7.30254620 8.63493885 8.14900710 10.49781820 2.55391125 8.97044070 10.23969940 5.08497105 5.48632770 11.25987140 2.01845955 3.69130710 11.96755100 3.83631825 18.39942330 11.63092060 5.17945275 19.05969150 9.97045160 7.18803810 19.45241640 14.25988640 5.21242455 21.01033290 15.30236200 7.10453670 11.55732210 9.56046480 5.78531850 10.07167200 9.23243840 8.30878635 13.84878420 11.12261260 5.26491000 18.01809990 7.36982580 7.04332230 18.33486690 7.67871740 9.94358385 18.48157110 5.13120760 5.15453505 5.80451160 10.00205480 5.52468720 6.38783460 11.59075980 5.01025290 7.38279150 10.89874380 2.09235735 7.55715870 7.51151900 4.90255605 8.66344830 7.59054940 3.51337740 6.90868410 7.62888880 3.24462780 3.01014570 9.27349960 2.41562340 3.33959070 8.79469640 4.09929570 4.47815040 8.35371100 2.81211105 4.93221030 11.72242720 1.37044005 2.84020140 11.71999420 4.22746590 11.00604360 11.21786980 3.81317520 10.48050030 11.99509480 6.07672650 13.91019060 8.48112880 5.96169615 13.25319420 9.18284420 3.72134880 10.00101720 7.49316020 6.42366240 12.12935940 7.79136660 7.61708325 9.12304080 9.56216580 8.14465620 10.55159130 9.84018720 8.96854890 14.53498920 11.42247020 4.57599870 14.02386600 11.56709340 6.16397700 19.52919720 12.77302880 8.63887725 20.67491580 12.36657480 7.35587010 18.76934610 12.47845780 4.85175075 16.76021370 11.38930320 8.64199005 16.09429470 10.84928020 7.08331995 16.32257430 12.58757080 7.39718295 18.13227150 16.49271160 7.09972680 18.21656130 15.59461380 8.63488920 17.19282900 15.00088720 7.31261160 19.69419150 15.00794880 4.64334210 21.02125320 16.00306300 7.77393405 19.72406100 8.31181440 5.31842415 20.55343920 8.00537600 7.59185160 16.17812310 5.74520920 6.20673240 17.18613120 7.24236080 4.51989885 16.16200800 8.29083100 8.73226050 16.76174100 5.91445020 8.81480820 18.53119680 8.65041260 10.16745435 19.14472890 7.09599140 10.13996280 19.22046570 5.35239620 4.49065365 18.76836570 4.37590680 5.77275135 -------------------------------------------------------------------------------------------------------- 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 2390 Maximum index for augmentation-charges 1426 (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) : 0.1448060E+04 (-0.4419316E+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 = 13993.53691467 -Hartree energ DENC = -19511.97216797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78026924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00875427 eigenvalues EBANDS = -1103.14324436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.06047803 eV energy without entropy = 1448.05172377 energy(sigma->0) = 1448.05755994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223594E+04 (-0.1146959E+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 = 13993.53691467 -Hartree energ DENC = -19511.97216797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78026924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05717183 eigenvalues EBANDS = -2326.78533360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.46680636 eV energy without entropy = 224.40963453 energy(sigma->0) = 224.44774908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873195E+03 (-0.5841881E+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 = 13993.53691467 -Hartree energ DENC = -19511.97216797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78026924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03520225 eigenvalues EBANDS = -2914.08285060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85268023 eV energy without entropy = -362.88788248 energy(sigma->0) = -362.86441431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7060882E+02 (-0.7037134E+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 = 13993.53691467 -Hartree energ DENC = -19511.97216797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78026924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03932258 eigenvalues EBANDS = -2984.69579122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46150051 eV energy without entropy = -433.50082310 energy(sigma->0) = -433.47460804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584176E+01 (-0.1581586E+01) number of electron 184.0000035 magnetization augmentation part 8.2860138 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -19511.97216797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78026924 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03953939 eigenvalues EBANDS = -2986.28018387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04567634 eV energy without entropy = -435.08521574 energy(sigma->0) = -435.05885614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596047E+02 (-0.1480126E+02) number of electron 184.0000031 magnetization augmentation part 6.3918218 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -19940.68989537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08905327 PAW double counting = 10121.96308142 -9976.47120398 entropy T*S EENTRO = 0.04999011 eigenvalues EBANDS = -2531.80485060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08520487 eV energy without entropy = -389.13519498 energy(sigma->0) = -389.10186824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468666E+01 (-0.1332800E+01) number of electron 184.0000030 magnetization augmentation part 6.1006519 magnetization Broyden mixing: rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20083.46732931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29869427 PAW double counting = 15013.49840188 -14868.72757553 entropy T*S EENTRO = 0.03232181 eigenvalues EBANDS = -2393.02967272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61653933 eV energy without entropy = -385.64886114 energy(sigma->0) = -385.62731327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1479895E+01 (-0.1977481E+00) number of electron 184.0000031 magnetization augmentation part 6.1955941 magnetization Broyden mixing: rms(total) = 0.42781E+00 rms(broyden)= 0.42774E+00 rms(prec ) = 0.44698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.2710 1.0738 1.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20156.88852133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30322754 PAW double counting = 17241.01894374 -17096.45958490 entropy T*S EENTRO = 0.04996021 eigenvalues EBANDS = -2321.93928958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13664406 eV energy without entropy = -384.18660427 energy(sigma->0) = -384.15329746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5462670E+00 (-0.8197911E-01) number of electron 184.0000029 magnetization augmentation part 6.1676115 magnetization Broyden mixing: rms(total) = 0.12600E+00 rms(broyden)= 0.12578E+00 rms(prec ) = 0.14641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 2.3280 1.0683 1.0683 0.7587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20239.63900558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47886942 PAW double counting = 18915.26019915 -18771.00620851 entropy T*S EENTRO = 0.04221351 eigenvalues EBANDS = -2242.50506526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59037702 eV energy without entropy = -383.63259053 energy(sigma->0) = -383.60444819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5424366E-01 (-0.4545374E-01) number of electron 184.0000030 magnetization augmentation part 6.1564937 magnetization Broyden mixing: rms(total) = 0.12225E+00 rms(broyden)= 0.12199E+00 rms(prec ) = 0.14038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1558 2.2895 1.1981 0.9410 0.9410 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20256.67122476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98075565 PAW double counting = 19006.47469298 -18862.20105843 entropy T*S EENTRO = 0.04925841 eigenvalues EBANDS = -2225.94717747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53613336 eV energy without entropy = -383.58539176 energy(sigma->0) = -383.55255283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3543495E-01 (-0.7782171E-02) number of electron 184.0000030 magnetization augmentation part 6.1573052 magnetization Broyden mixing: rms(total) = 0.72321E-01 rms(broyden)= 0.72094E-01 rms(prec ) = 0.88389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1374 2.2194 1.4659 1.0477 1.0477 0.7047 0.3388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20264.15634775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08055745 PAW double counting = 18985.85058741 -18841.54135592 entropy T*S EENTRO = 0.05122135 eigenvalues EBANDS = -2218.56398122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50069841 eV energy without entropy = -383.55191976 energy(sigma->0) = -383.51777219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2166676E-01 (-0.2453592E-02) number of electron 184.0000030 magnetization augmentation part 6.1566644 magnetization Broyden mixing: rms(total) = 0.58529E-01 rms(broyden)= 0.58474E-01 rms(prec ) = 0.73202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 2.0253 2.0253 1.0726 1.0726 0.6876 0.6876 0.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20278.48989126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32691485 PAW double counting = 18974.61252486 -18830.25095706 entropy T*S EENTRO = 0.05083253 eigenvalues EBANDS = -2204.50707584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47903165 eV energy without entropy = -383.52986417 energy(sigma->0) = -383.49597582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1322260E-01 (-0.4004990E-02) number of electron 184.0000030 magnetization augmentation part 6.1535930 magnetization Broyden mixing: rms(total) = 0.49281E-01 rms(broyden)= 0.49133E-01 rms(prec ) = 0.61980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 2.3146 2.3146 1.1085 1.1085 0.8241 0.5643 0.5643 0.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20291.20234043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55809931 PAW double counting = 18972.85035372 -18828.45848072 entropy T*S EENTRO = 0.04894162 eigenvalues EBANDS = -2192.04100282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46580905 eV energy without entropy = -383.51475067 energy(sigma->0) = -383.48212292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9790320E-02 (-0.1206905E-02) number of electron 184.0000030 magnetization augmentation part 6.1519334 magnetization Broyden mixing: rms(total) = 0.27951E-01 rms(broyden)= 0.27848E-01 rms(prec ) = 0.38788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 2.6615 2.6615 1.1168 1.1168 1.0455 0.6500 0.6500 0.3690 0.3690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20305.64584916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79579422 PAW double counting = 18966.79741652 -18822.37511464 entropy T*S EENTRO = 0.05113545 eigenvalues EBANDS = -2177.85802137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45601872 eV energy without entropy = -383.50715417 energy(sigma->0) = -383.47306387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7687727E-03 (-0.1077068E-02) number of electron 184.0000030 magnetization augmentation part 6.1506010 magnetization Broyden mixing: rms(total) = 0.39083E-01 rms(broyden)= 0.38966E-01 rms(prec ) = 0.45388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1465 2.9468 2.5631 1.1279 1.1279 0.9371 0.9371 0.5714 0.3825 0.4355 0.4355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20319.55093735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99655786 PAW double counting = 18950.44341025 -18805.99439211 entropy T*S EENTRO = 0.05078343 eigenvalues EBANDS = -2164.17929230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45524995 eV energy without entropy = -383.50603338 energy(sigma->0) = -383.47217776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3343732E-02 (-0.4728954E-03) number of electron 184.0000030 magnetization augmentation part 6.1491068 magnetization Broyden mixing: rms(total) = 0.13700E-01 rms(broyden)= 0.13567E-01 rms(prec ) = 0.20420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2021 3.4948 2.5081 1.2189 1.2189 1.1142 0.9316 0.9316 0.5526 0.3845 0.4338 0.4338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20325.63286049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05917273 PAW double counting = 18939.12953233 -18794.67613353 entropy T*S EENTRO = 0.05001693 eigenvalues EBANDS = -2158.16694191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45859368 eV energy without entropy = -383.50861061 energy(sigma->0) = -383.47526599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1159619E-01 (-0.4178999E-03) number of electron 184.0000030 magnetization augmentation part 6.1483540 magnetization Broyden mixing: rms(total) = 0.11472E-01 rms(broyden)= 0.11448E-01 rms(prec ) = 0.15186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 4.3020 2.4982 2.0350 1.1036 1.1036 1.0041 1.0041 0.7323 0.4830 0.4555 0.4555 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20336.44406617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14397891 PAW double counting = 18916.86536099 -18772.40154202 entropy T*S EENTRO = 0.04937639 eigenvalues EBANDS = -2147.46191824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47018987 eV energy without entropy = -383.51956626 energy(sigma->0) = -383.48664867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9702566E-02 (-0.2640567E-03) number of electron 184.0000030 magnetization augmentation part 6.1482991 magnetization Broyden mixing: rms(total) = 0.79806E-02 rms(broyden)= 0.79674E-02 rms(prec ) = 0.99707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 4.9552 2.4742 2.2795 1.2652 1.0919 1.0919 0.9921 0.9921 0.7286 0.5272 0.3857 0.4454 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20343.53105646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18594979 PAW double counting = 18907.20173146 -18762.73583579 entropy T*S EENTRO = 0.04945826 eigenvalues EBANDS = -2140.42875996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47989244 eV energy without entropy = -383.52935070 energy(sigma->0) = -383.49637853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9499509E-02 (-0.1416804E-03) number of electron 184.0000030 magnetization augmentation part 6.1483863 magnetization Broyden mixing: rms(total) = 0.56766E-02 rms(broyden)= 0.56613E-02 rms(prec ) = 0.70280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 5.4927 2.6673 2.4754 1.4374 1.1684 1.1684 1.0233 1.0233 0.7598 0.7598 0.5312 0.3851 0.4439 0.4439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20346.86128770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19324416 PAW double counting = 18909.50228224 -18765.03656228 entropy T*S EENTRO = 0.04992474 eigenvalues EBANDS = -2137.11561337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48939195 eV energy without entropy = -383.53931669 energy(sigma->0) = -383.50603353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7713686E-02 (-0.5481466E-04) number of electron 184.0000030 magnetization augmentation part 6.1478946 magnetization Broyden mixing: rms(total) = 0.42909E-02 rms(broyden)= 0.42810E-02 rms(prec ) = 0.50924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 6.1623 2.9727 2.5011 1.4540 1.2563 1.2563 0.9761 0.9761 0.8929 0.8929 0.6359 0.5677 0.3848 0.4428 0.4428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20348.59074805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18907828 PAW double counting = 18915.11229869 -18770.64747094 entropy T*S EENTRO = 0.04982236 eigenvalues EBANDS = -2135.38870624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49710563 eV energy without entropy = -383.54692800 energy(sigma->0) = -383.51371309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4226061E-02 (-0.1793544E-04) number of electron 184.0000030 magnetization augmentation part 6.1479504 magnetization Broyden mixing: rms(total) = 0.37183E-02 rms(broyden)= 0.37160E-02 rms(prec ) = 0.42805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 6.7213 3.1840 2.4290 1.7967 1.2367 1.2367 1.0642 1.0642 0.9674 0.9674 0.7830 0.5919 0.5919 0.3847 0.4424 0.4424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20349.47401216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18561783 PAW double counting = 18918.27383717 -18773.80874745 entropy T*S EENTRO = 0.04993273 eigenvalues EBANDS = -2134.50658007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50133170 eV energy without entropy = -383.55126442 energy(sigma->0) = -383.51797594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3524853E-02 (-0.1965703E-04) number of electron 184.0000030 magnetization augmentation part 6.1482253 magnetization Broyden mixing: rms(total) = 0.16647E-02 rms(broyden)= 0.16557E-02 rms(prec ) = 0.20867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 7.1291 3.3156 2.3019 2.1333 1.3696 1.1765 1.1765 0.9338 0.9338 0.9964 0.9560 0.8109 0.6449 0.5630 0.3848 0.4425 0.4425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20349.96650424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17911361 PAW double counting = 18919.71760083 -18775.25132891 entropy T*S EENTRO = 0.04983562 eigenvalues EBANDS = -2134.01219373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50485655 eV energy without entropy = -383.55469217 energy(sigma->0) = -383.52146842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2184361E-02 (-0.9910531E-05) number of electron 184.0000030 magnetization augmentation part 6.1480525 magnetization Broyden mixing: rms(total) = 0.23828E-02 rms(broyden)= 0.23782E-02 rms(prec ) = 0.26709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 7.3385 3.5890 2.2900 2.2900 1.4018 1.3489 1.0721 1.0721 1.0953 1.0953 0.8895 0.8895 0.6943 0.6943 0.5650 0.4425 0.4425 0.3848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.21104372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17698323 PAW double counting = 18920.97290206 -18776.50642478 entropy T*S EENTRO = 0.04980350 eigenvalues EBANDS = -2133.76788146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50704091 eV energy without entropy = -383.55684441 energy(sigma->0) = -383.52364208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1284047E-02 (-0.5447638E-05) number of electron 184.0000030 magnetization augmentation part 6.1479132 magnetization Broyden mixing: rms(total) = 0.10525E-02 rms(broyden)= 0.10469E-02 rms(prec ) = 0.12528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5934 7.8052 4.1639 2.5010 2.5010 1.6048 1.0992 1.0992 1.2104 1.2104 0.9318 0.9318 0.9611 0.9611 0.8366 0.6082 0.5788 0.4425 0.4425 0.3848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.29333831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17425496 PAW double counting = 18921.18782457 -18776.72148062 entropy T*S EENTRO = 0.04979646 eigenvalues EBANDS = -2133.68400228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50832496 eV energy without entropy = -383.55812141 energy(sigma->0) = -383.52492378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9262070E-03 (-0.3962704E-05) number of electron 184.0000030 magnetization augmentation part 6.1478493 magnetization Broyden mixing: rms(total) = 0.64673E-03 rms(broyden)= 0.64592E-03 rms(prec ) = 0.76463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6035 8.0584 4.5602 2.5454 2.5454 1.4525 1.4525 1.0811 1.0811 1.0935 1.0935 1.0639 0.9820 0.9820 0.8112 0.8112 0.6097 0.5776 0.4425 0.4425 0.3848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.37501399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17312847 PAW double counting = 18921.59022261 -18777.12402472 entropy T*S EENTRO = 0.04979363 eigenvalues EBANDS = -2133.60197743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50925116 eV energy without entropy = -383.55904479 energy(sigma->0) = -383.52584904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2857369E-03 (-0.6822692E-06) number of electron 184.0000030 magnetization augmentation part 6.1478632 magnetization Broyden mixing: rms(total) = 0.39882E-03 rms(broyden)= 0.39784E-03 rms(prec ) = 0.49682E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6390 8.1048 4.8114 2.6314 2.6314 1.8107 1.8107 1.1083 1.1083 1.1717 1.1717 1.1005 0.9574 0.9574 0.8831 0.8831 0.8184 0.6119 0.5770 0.4425 0.4425 0.3848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.39867276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17215307 PAW double counting = 18921.37908801 -18776.91284421 entropy T*S EENTRO = 0.04981846 eigenvalues EBANDS = -2133.57769974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50953690 eV energy without entropy = -383.55935536 energy(sigma->0) = -383.52614305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3401942E-03 (-0.1396096E-05) number of electron 184.0000030 magnetization augmentation part 6.1479455 magnetization Broyden mixing: rms(total) = 0.36276E-03 rms(broyden)= 0.36194E-03 rms(prec ) = 0.42050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6730 8.4158 5.4429 2.9852 2.5395 2.1751 1.3216 1.3216 1.1581 1.1581 1.1931 1.1931 0.9666 0.9666 0.9400 0.8580 0.8580 0.8563 0.3848 0.4425 0.4425 0.5784 0.6077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.42091966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17150052 PAW double counting = 18920.12209903 -18775.65574325 entropy T*S EENTRO = 0.04981936 eigenvalues EBANDS = -2133.55525335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50987709 eV energy without entropy = -383.55969645 energy(sigma->0) = -383.52648355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1058731E-03 (-0.3032194E-06) number of electron 184.0000030 magnetization augmentation part 6.1479390 magnetization Broyden mixing: rms(total) = 0.23214E-03 rms(broyden)= 0.23169E-03 rms(prec ) = 0.26688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6813 8.4695 5.5679 3.1704 2.5158 2.2177 1.6036 1.6036 1.1613 1.1613 1.1758 1.1110 1.1110 0.9529 0.9529 0.8996 0.8996 0.3848 0.4425 0.4425 0.8205 0.8205 0.5785 0.6078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.43998611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17181396 PAW double counting = 18920.14891971 -18775.68266227 entropy T*S EENTRO = 0.04980787 eigenvalues EBANDS = -2133.53649639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50998297 eV energy without entropy = -383.55979084 energy(sigma->0) = -383.52658559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6804753E-04 (-0.3131820E-06) number of electron 184.0000030 magnetization augmentation part 6.1479140 magnetization Broyden mixing: rms(total) = 0.22852E-03 rms(broyden)= 0.22834E-03 rms(prec ) = 0.25024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6862 8.6074 5.8691 3.3687 2.4272 2.0787 2.0787 1.2589 1.2589 1.1664 1.1664 1.1986 1.0547 1.0547 0.9436 0.9436 0.9597 0.9597 0.3848 0.4425 0.4425 0.8093 0.8093 0.5786 0.6071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.45667790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17215619 PAW double counting = 18920.27815369 -18775.81195125 entropy T*S EENTRO = 0.04980940 eigenvalues EBANDS = -2133.52016141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51005102 eV energy without entropy = -383.55986042 energy(sigma->0) = -383.52665415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3079243E-04 (-0.1071428E-06) number of electron 184.0000030 magnetization augmentation part 6.1479102 magnetization Broyden mixing: rms(total) = 0.12040E-03 rms(broyden)= 0.12011E-03 rms(prec ) = 0.13663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6946 8.6691 5.9978 3.5487 2.4668 2.4668 1.9207 1.3312 1.3312 1.3580 1.1780 1.1780 1.0558 1.0558 0.9304 0.9304 0.3848 0.4425 0.4425 0.9752 0.9752 0.8511 0.8511 0.8378 0.5785 0.6077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.46455647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17203767 PAW double counting = 18920.24001941 -18775.77380428 entropy T*S EENTRO = 0.04981440 eigenvalues EBANDS = -2133.51221280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51008181 eV energy without entropy = -383.55989621 energy(sigma->0) = -383.52668661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2000886E-04 (-0.9183252E-07) number of electron 184.0000030 magnetization augmentation part 6.1479134 magnetization Broyden mixing: rms(total) = 0.87046E-04 rms(broyden)= 0.86932E-04 rms(prec ) = 0.98419E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7219 8.6991 6.4240 4.0524 2.6436 2.5044 1.7455 1.7455 1.1956 1.1956 1.2827 1.0967 1.0967 1.1058 1.1058 1.0232 1.0232 0.3848 0.4425 0.4425 0.8983 0.8983 0.8840 0.8840 0.8084 0.5785 0.6077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.47130476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17207804 PAW double counting = 18920.26494890 -18775.79873050 entropy T*S EENTRO = 0.04981280 eigenvalues EBANDS = -2133.50552657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51010182 eV energy without entropy = -383.55991462 energy(sigma->0) = -383.52670608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1465229E-04 (-0.4548177E-07) number of electron 184.0000030 magnetization augmentation part 6.1479123 magnetization Broyden mixing: rms(total) = 0.50843E-04 rms(broyden)= 0.50799E-04 rms(prec ) = 0.58113E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7344 8.7853 6.6135 4.2416 2.6393 2.6393 1.7460 1.7460 1.2171 1.2171 1.4721 1.1473 1.1473 1.1671 1.1671 0.9764 0.9764 1.0244 1.0244 0.3848 0.4425 0.4425 0.8911 0.8911 0.8210 0.8210 0.5785 0.6076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.47529571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17210694 PAW double counting = 18920.31107673 -18775.84487008 entropy T*S EENTRO = 0.04981229 eigenvalues EBANDS = -2133.50156690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51011647 eV energy without entropy = -383.55992876 energy(sigma->0) = -383.52672057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7131046E-05 (-0.2595432E-07) number of electron 184.0000030 magnetization augmentation part 6.1479123 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.53691467 -Hartree energ DENC = -20350.47737199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17209199 PAW double counting = 18920.35493494 -18775.88873115 entropy T*S EENTRO = 0.04981327 eigenvalues EBANDS = -2133.49948092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51012360 eV energy without entropy = -383.55993687 energy(sigma->0) = -383.52672802 -------------------------------------------------------------------------------------------------------- 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 -57.5903 2 -57.4277 3 -57.9706 4 -57.6511 5 -57.5657 6 -58.0257 7 -93.0725 8 -93.5275 9 -93.0564 10 -92.7893 11 -92.7789 12 -93.1740 13 -93.5793 14 -93.1358 15 -92.8320 16 -92.7962 17 -79.3722 18 -79.7128 19 -80.4348 20 -80.2517 21 -79.4996 22 -79.8093 23 -80.4957 24 -80.3070 25 -71.9809 26 -72.2314 27 -72.2534 28 -71.9458 29 -72.1584 30 -72.3327 31 -41.7090 32 -41.6143 33 -43.4165 34 -41.2235 35 -41.1749 36 -41.2856 37 -41.7683 38 -41.8016 39 -41.7373 40 -44.7602 41 -44.6961 42 -39.7655 43 -39.7436 44 -39.6978 45 -39.7715 46 -39.7210 47 -39.8122 48 -42.9234 49 -42.9449 50 -42.9200 51 -42.9613 52 -41.7644 53 -41.6832 54 -43.5290 55 -41.3839 56 -41.3164 57 -41.4543 58 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-5.8990 2.00001 89 -5.3990 2.05883 90 -5.3910 2.05182 91 -5.3502 1.98201 92 -5.3259 1.90734 93 -0.8350 -0.00000 94 -0.7669 -0.00000 95 -0.3724 -0.00000 96 -0.3359 -0.00000 97 -0.2046 -0.00000 98 -0.1086 -0.00000 99 -0.0580 -0.00000 100 -0.0373 -0.00000 101 0.1425 0.00000 102 0.2417 0.00000 103 0.2853 0.00000 104 0.3369 0.00000 105 0.3766 0.00000 106 0.4069 0.00000 107 0.5153 0.00000 108 0.5237 0.00000 109 0.5460 0.00000 110 0.6037 0.00000 111 0.6385 0.00000 112 0.6626 0.00000 113 0.6752 0.00000 114 0.7002 0.00000 115 0.7513 0.00000 116 0.7667 0.00000 117 0.8006 0.00000 118 0.8182 0.00000 119 0.8324 0.00000 120 0.8477 0.00000 121 0.9065 0.00000 122 0.9208 0.00000 123 0.9229 0.00000 124 1.0392 0.00000 125 1.0510 0.00000 126 1.0827 0.00000 127 1.0974 0.00000 128 1.1123 0.00000 129 1.1472 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.071 1.329 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.035 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 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5045.24301 3706.92420 5241.35680 607.18920 -453.92120 1366.45731 Hartree 7036.46851 5836.61887 7477.39080 508.36368 -381.01898 1321.96661 E(xc) -723.82292 -724.06067 -723.87254 0.28114 -0.29685 -0.09317 Local -14073.49161-11532.55780-14685.78859 -1107.50741 813.24321 -2690.35848 n-local -65.31659 -62.99692 -64.65398 -0.04797 -0.30348 -1.41404 augment 10.96817 10.20888 10.07138 -0.36511 1.46723 -0.04751 Kinetic 2746.05186 2742.08570 2721.51154 -7.74452 20.75541 3.39039 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1368177 -11.0149899 -11.2218443 0.1690154 -0.0746496 -0.0988839 in kB -1.9825730 -1.9608852 -1.9977094 0.0300881 -0.0132891 -0.0176033 external PRESSURE = -1.9803892 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.950E+02 -.309E+02 -.107E+03 -.938E+02 0.295E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 -.116E-05 -.280E-04 0.460E-04 0.536E+02 0.182E+03 0.275E+02 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-.437E-04 -.276E+02 -.581E+02 -.548E+02 0.290E+02 0.650E+02 0.565E+02 -.132E+01 -.688E+01 -.167E+01 0.419E-05 0.474E-05 -.219E-04 -.752E+02 0.572E+02 -.446E+02 0.809E+02 -.613E+02 0.461E+02 -.567E+01 0.415E+01 -.147E+01 0.856E-05 -.402E-05 -.366E-04 -.699E+02 0.115E+02 0.646E+02 0.750E+02 -.995E+01 -.694E+02 -.515E+01 -.153E+01 0.477E+01 -.470E-04 0.844E-05 0.661E-04 -.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 -.197E-04 0.855E-04 -.348E-04 ----------------------------------------------------------------------------------------------- 0.393E+02 -.587E+02 -.321E+02 -.149E-12 -.142E-13 -.703E-12 -.393E+02 0.587E+02 0.322E+02 0.703E-03 -.170E-02 -.946E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15240 10.57435 4.64773 -0.002817 0.004582 -0.010239 7.71147 7.97148 3.91498 0.014554 -0.008554 0.002263 3.80552 9.14960 3.16642 0.002411 -0.001038 0.003240 19.65300 12.74141 7.54216 -0.003820 0.019923 0.017514 16.75554 11.58798 7.56089 0.008880 0.021631 -0.019377 18.15501 15.48458 7.54081 -0.006257 -0.014032 0.003730 7.77006 9.83498 4.02082 0.016540 0.004275 -0.003043 4.75119 10.74439 3.43293 0.000128 -0.005064 0.001291 10.51511 10.81936 5.16128 -0.013964 -0.028091 0.000231 13.18959 9.52904 5.17220 0.002671 -0.015862 0.006874 10.94620 8.47658 7.02795 -0.009586 0.000039 -0.013453 18.46837 11.46510 6.82415 -0.003309 -0.000515 0.002461 19.58289 14.47530 6.87071 -0.039189 -0.025246 -0.033606 19.37702 8.41301 6.76938 0.036858 0.013389 0.026308 17.43212 6.38410 5.71324 -0.014744 0.046376 0.022622 17.27715 7.30255 8.63494 0.047047 0.026132 0.150353 8.14901 10.49782 2.55391 -0.000097 -0.013084 0.007000 8.97044 10.23970 5.08497 0.002417 0.001240 -0.006866 5.48633 11.25987 2.01846 0.001702 -0.008706 0.005179 3.69131 11.96755 3.83632 0.010333 0.003302 0.000721 18.39942 11.63092 5.17945 -0.000912 0.023169 -0.006076 19.05969 9.97045 7.18804 0.006009 -0.002337 -0.003883 19.45242 14.25989 5.21242 0.006729 0.011606 0.015398 21.01033 15.30236 7.10454 0.022698 0.017722 0.000790 11.55732 9.56046 5.78532 -0.008612 0.004607 0.008695 10.07167 9.23244 8.30879 -0.011334 -0.009266 -0.009407 13.84878 11.12261 5.26491 0.005496 0.022300 0.026998 18.01810 7.36983 7.04332 -0.000409 -0.033589 -0.099702 18.33487 7.67872 9.94358 -0.076459 -0.038756 -0.076891 18.48157 5.13121 5.15454 0.022480 -0.009458 -0.029118 5.80451 10.00205 5.52469 -0.003832 -0.002924 0.004839 6.38783 11.59076 5.01025 0.003123 0.007956 -0.001705 7.38279 10.89874 2.09236 -0.002879 0.003853 -0.007233 7.55716 7.51152 4.90256 -0.003185 -0.004303 0.001136 8.66345 7.59055 3.51338 -0.012749 0.005062 0.007450 6.90868 7.62889 3.24463 -0.006676 0.001566 -0.002714 3.01015 9.27350 2.41562 -0.002652 0.002030 -0.002823 3.33959 8.79470 4.09930 -0.002738 0.001559 -0.002125 4.47815 8.35371 2.81211 -0.004071 0.001204 0.000960 4.93221 11.72243 1.37044 -0.010794 0.006701 -0.007137 2.84020 11.71999 4.22747 -0.011925 -0.005539 0.007929 11.00604 11.21787 3.81318 0.006454 0.007803 -0.006569 10.48050 11.99509 6.07673 0.001617 0.015876 0.011996 13.91019 8.48113 5.96170 -0.002892 -0.001120 -0.006254 13.25319 9.18284 3.72135 -0.001923 -0.007579 -0.014487 10.00102 7.49316 6.42366 0.011077 0.008203 0.002165 12.12936 7.79137 7.61708 0.009807 -0.003709 0.001917 9.12304 9.56217 8.14466 0.001200 -0.004529 -0.003579 10.55159 9.84019 8.96855 0.003167 0.011834 0.010348 14.53499 11.42247 4.57600 0.008090 -0.002057 -0.012819 14.02387 11.56709 6.16398 -0.013585 -0.013065 -0.027767 19.52920 12.77303 8.63888 0.004127 -0.003037 -0.013224 20.67492 12.36657 7.35587 0.013799 0.000258 -0.004133 18.76935 12.47846 4.85175 -0.010747 -0.021878 0.009955 16.76021 11.38930 8.64199 -0.004130 -0.001272 0.037334 16.09429 10.84928 7.08332 0.005618 -0.010846 0.006585 16.32257 12.58757 7.39718 0.004359 -0.011231 0.005552 18.13227 16.49271 7.09973 0.000277 0.010109 -0.003289 18.21656 15.59461 8.63489 -0.001843 0.005275 0.002966 17.19283 15.00089 7.31261 0.011284 0.007190 0.003747 19.69419 15.00795 4.64334 -0.001142 -0.009351 0.004981 21.02125 16.00306 7.77393 0.001043 0.003731 0.000489 19.72406 8.31181 5.31842 -0.005298 -0.001122 -0.000023 20.55344 8.00538 7.59185 -0.008108 0.004035 -0.007438 16.17812 5.74521 6.20673 0.006030 0.006478 -0.001198 17.18613 7.24236 4.51990 0.004773 -0.003387 0.009084 16.16201 8.29083 8.73226 -0.005987 -0.006622 -0.001679 16.76174 5.91445 8.81481 0.002446 -0.007821 -0.006050 18.53120 8.65041 10.16745 0.007056 0.018429 0.001834 19.14473 7.09599 10.13996 0.012948 0.001176 0.004305 19.22047 5.35240 4.49065 -0.013701 -0.001819 0.002809 18.76837 4.37591 5.77275 -0.002885 -0.013812 0.003858 ----------------------------------------------------------------------------------- total drift: -0.016360 -0.016051 0.025311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5101235997 eV energy without entropy= -383.5599368658 energy(sigma->0) = -383.52672802 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.196 0.006 3.177 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 0.155 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 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.166 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 91.90 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): 719.441 User time (sec): 644.435 System time (sec): 75.006 Elapsed time (sec): 721.429 Maximum memory used (kb): 1303664. Average memory used (kb): N/A Minor page faults: 475123 Major page faults: 0 Voluntary context switches: 12951