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 09:11:16 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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.524 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.334- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.253- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.766 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.556 0.347- 51 1.01 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.76 16 1.76 29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.109 0.441 0.269- 3 1.10 39 0.146 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.365 0.562 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.49 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.02 49 0.349 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.01 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.546 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.313- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.413 0.587- 16 1.49 68 0.562 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.355 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.388- 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) 0.202626840 0.529261450 0.305303810 0.254349930 0.398700410 0.256998110 0.124171630 0.458046260 0.206969570 0.657709570 0.637093190 0.507032090 0.561019710 0.578824120 0.508679950 0.607678150 0.774033850 0.506555560 0.256445090 0.491865430 0.263530510 0.155876050 0.537553150 0.224536650 0.348014930 0.541325570 0.339833830 0.437248060 0.476823720 0.340923730 0.362383110 0.424298810 0.464235890 0.618249820 0.572965700 0.459610810 0.655356980 0.723621080 0.461867980 0.648643560 0.420431050 0.456036320 0.583552470 0.319158540 0.385134990 0.578462370 0.364322170 0.580093900 0.268834960 0.524349700 0.165295130 0.296709940 0.511959860 0.333971380 0.180194930 0.563183810 0.129986650 0.120704770 0.598571540 0.252567590 0.616039810 0.580995820 0.349886350 0.638373230 0.498383520 0.484092600 0.652042870 0.712301200 0.351368120 0.702710370 0.765687930 0.477497220 0.382851980 0.478761750 0.381854660 0.332967910 0.461741010 0.549645140 0.459421450 0.556345360 0.347326130 0.603197050 0.368299910 0.473750770 0.613529460 0.383359860 0.667366310 0.618376740 0.256390440 0.347608560 0.190913050 0.500829720 0.363817700 0.210538340 0.580150560 0.329172730 0.243535080 0.545410850 0.134862050 0.249154090 0.375570920 0.322732460 0.286059960 0.379526430 0.230298990 0.227560000 0.381801000 0.212238930 0.097711400 0.464504950 0.156881210 0.108540780 0.440545950 0.269166880 0.146401570 0.417998740 0.183392450 0.161662530 0.586772270 0.087270800 0.092173680 0.585947210 0.277955250 0.364501380 0.561636260 0.250267310 0.346637100 0.600096210 0.400859920 0.461019910 0.424015330 0.393016000 0.439162430 0.459566570 0.244198000 0.330972890 0.375162630 0.423647160 0.401872660 0.389888190 0.503404430 0.301370100 0.478102520 0.538305820 0.348790890 0.492605590 0.593439740 0.482143820 0.571459480 0.301017160 0.465323290 0.578795100 0.406848100 0.653778550 0.638570980 0.580173020 0.691801110 0.618612290 0.494217650 0.628254560 0.623257680 0.327687210 0.560840170 0.569240140 0.580891220 0.538969860 0.541753890 0.477033290 0.546414030 0.628636000 0.497404110 0.606868600 0.824495150 0.477390780 0.609909410 0.779483190 0.579524210 0.575517190 0.749940600 0.491887430 0.659443770 0.749999190 0.313430570 0.703142470 0.800136810 0.522880590 0.660115070 0.415307070 0.359224590 0.687820160 0.399709210 0.510861750 0.541700040 0.287376250 0.418021320 0.575401630 0.361902810 0.305521470 0.540975680 0.413210650 0.586565290 0.561647510 0.294633640 0.591573740 0.620071260 0.432144400 0.681527280 0.640671190 0.354558510 0.680442340 0.642799970 0.267211310 0.302958920 0.627746930 0.218080610 0.388238040 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) 0.20262684 0.52926145 0.30530381 0.25434993 0.39870041 0.25699811 0.12417163 0.45804626 0.20696957 0.65770957 0.63709319 0.50703209 0.56101971 0.57882412 0.50867995 0.60767815 0.77403385 0.50655556 0.25644509 0.49186543 0.26353051 0.15587605 0.53755315 0.22453665 0.34801493 0.54132557 0.33983383 0.43724806 0.47682372 0.34092373 0.36238311 0.42429881 0.46423589 0.61824982 0.57296570 0.45961081 0.65535698 0.72362108 0.46186798 0.64864356 0.42043105 0.45603632 0.58355247 0.31915854 0.38513499 0.57846237 0.36432217 0.58009390 0.26883496 0.52434970 0.16529513 0.29670994 0.51195986 0.33397138 0.18019493 0.56318381 0.12998665 0.12070477 0.59857154 0.25256759 0.61603981 0.58099582 0.34988635 0.63837323 0.49838352 0.48409260 0.65204287 0.71230120 0.35136812 0.70271037 0.76568793 0.47749722 0.38285198 0.47876175 0.38185466 0.33296791 0.46174101 0.54964514 0.45942145 0.55634536 0.34732613 0.60319705 0.36829991 0.47375077 0.61352946 0.38335986 0.66736631 0.61837674 0.25639044 0.34760856 0.19091305 0.50082972 0.36381770 0.21053834 0.58015056 0.32917273 0.24353508 0.54541085 0.13486205 0.24915409 0.37557092 0.32273246 0.28605996 0.37952643 0.23029899 0.22756000 0.38180100 0.21223893 0.09771140 0.46450495 0.15688121 0.10854078 0.44054595 0.26916688 0.14640157 0.41799874 0.18339245 0.16166253 0.58677227 0.08727080 0.09217368 0.58594721 0.27795525 0.36450138 0.56163626 0.25026731 0.34663710 0.60009621 0.40085992 0.46101991 0.42401533 0.39301600 0.43916243 0.45956657 0.24419800 0.33097289 0.37516263 0.42364716 0.40187266 0.38988819 0.50340443 0.30137010 0.47810252 0.53830582 0.34879089 0.49260559 0.59343974 0.48214382 0.57145948 0.30101716 0.46532329 0.57879510 0.40684810 0.65377855 0.63857098 0.58017302 0.69180111 0.61861229 0.49421765 0.62825456 0.62325768 0.32768721 0.56084017 0.56924014 0.58089122 0.53896986 0.54175389 0.47703329 0.54641403 0.62863600 0.49740411 0.60686860 0.82449515 0.47739078 0.60990941 0.77948319 0.57952421 0.57551719 0.74994060 0.49188743 0.65944377 0.74999919 0.31343057 0.70314247 0.80013681 0.52288059 0.66011507 0.41530707 0.35922459 0.68782016 0.39970921 0.51086175 0.54170004 0.28737625 0.41802132 0.57540163 0.36190281 0.30552147 0.54097568 0.41321065 0.58656529 0.56164751 0.29463364 0.59157374 0.62007126 0.43214440 0.68152728 0.64067119 0.35455851 0.68044234 0.64279997 0.26721131 0.30295892 0.62774693 0.21808061 0.38823804 position of ions in cartesian coordinates (Angst): 6.07880520 10.58522900 4.57955715 7.63049790 7.97400820 3.85497165 3.72514890 9.16092520 3.10454355 19.73128710 12.74186380 7.60548135 16.83059130 11.57648240 7.63019925 18.23034450 15.48067700 7.59833340 7.69335270 9.83730860 3.95295765 4.67628150 10.75106300 3.36804975 10.44044790 10.82651140 5.09750745 13.11744180 9.53647440 5.11385595 10.87149330 8.48597620 6.96353835 18.54749460 11.45931400 6.89416215 19.66070940 14.47242160 6.92801970 19.45930680 8.40862100 6.84054480 17.50657410 6.38317080 5.77702485 17.35387110 7.28644340 8.70140850 8.06504880 10.48699400 2.47942695 8.90129820 10.23919720 5.00957070 5.40584790 11.26367620 1.94979975 3.62114310 11.97143080 3.78851385 18.48119430 11.61991640 5.24829525 19.15119690 9.96767040 7.26138900 19.56128610 14.24602400 5.27052180 21.08131110 15.31375860 7.16245830 11.48555940 9.57523500 5.72781990 9.98903730 9.23482020 8.24467710 13.78264350 11.12690720 5.20989195 18.09591150 7.36599820 7.10626155 18.40588380 7.66719720 10.01049465 18.55130220 5.12780880 5.21412840 5.72739150 10.01659440 5.45726550 6.31615020 11.60301120 4.93759095 7.30605240 10.90821700 2.02293075 7.47462270 7.51141840 4.84098690 8.58179880 7.59052860 3.45448485 6.82680000 7.63602000 3.18358395 2.93134200 9.29009900 2.35321815 3.25622340 8.81091900 4.03750320 4.39204710 8.35997480 2.75088675 4.84987590 11.73544540 1.30906200 2.76521040 11.71894420 4.16932875 10.93504140 11.23272520 3.75400965 10.39911300 12.00192420 6.01289880 13.83059730 8.48030660 5.89524000 13.17487290 9.19133140 3.66297000 9.92918670 7.50325260 6.35470740 12.05617980 7.79776380 7.55106645 9.04110300 9.56205040 8.07458730 10.46372670 9.85211180 8.90159610 14.46431460 11.42918960 4.51525740 13.95969870 11.57590200 6.10272150 19.61335650 12.77141960 8.70259530 20.75403330 12.37224580 7.41326475 18.84763680 12.46515360 4.91530815 16.82520510 11.38480280 8.71336830 16.16909580 10.83507780 7.15549935 16.39242090 12.57272000 7.46106165 18.20605800 16.48990300 7.16086170 18.29728230 15.58966380 8.69286315 17.26551570 14.99881200 7.37831145 19.78331310 14.99998380 4.70145855 21.09427410 16.00273620 7.84320885 19.80345210 8.30614140 5.38836885 20.63460480 7.99418420 7.66292625 16.25100120 5.74752500 6.27031980 17.26204890 7.23805620 4.58282205 16.22927040 8.26421300 8.79847935 16.84942530 5.89267280 8.87360610 18.60213780 8.64288800 10.22290920 19.22013570 7.09117020 10.20663510 19.28399910 5.34422620 4.54438380 18.83240790 4.36161220 5.82357060 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2378 Maximum index for augmentation-charges 1419 (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) : 0.1447323E+04 (-0.4419202E+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 = 13792.49658609 -Hartree energ DENC = -19311.22367517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71145604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02181068 eigenvalues EBANDS = -1103.53265013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.32347970 eV energy without entropy = 1447.30166902 energy(sigma->0) = 1447.31620947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219505E+04 (-0.1142426E+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 = 13792.49658609 -Hartree energ DENC = -19311.22367517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71145604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01755973 eigenvalues EBANDS = -2323.03322319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.81865569 eV energy without entropy = 227.80109596 energy(sigma->0) = 227.81280244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906905E+03 (-0.5872962E+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 = 13792.49658609 -Hartree energ DENC = -19311.22367517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71145604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02821954 eigenvalues EBANDS = -2913.73436658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.87182788 eV energy without entropy = -362.90004742 energy(sigma->0) = -362.88123440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7063743E+02 (-0.7036860E+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 = 13792.49658609 -Hartree energ DENC = -19311.22367517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71145604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03905121 eigenvalues EBANDS = -2984.38262724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50925687 eV energy without entropy = -433.54830809 energy(sigma->0) = -433.52227394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584775E+01 (-0.1582420E+01) number of electron 184.0000058 magnetization augmentation part 8.2864616 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -19311.22367517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71145604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03926877 eigenvalues EBANDS = -2985.96761971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09403178 eV energy without entropy = -435.13330056 energy(sigma->0) = -435.10712137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599578E+02 (-0.1480354E+02) number of electron 184.0000044 magnetization augmentation part 6.3930530 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -19740.07198487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03094821 PAW double counting = 10121.80502231 -9976.31270064 entropy T*S EENTRO = 0.04701783 eigenvalues EBANDS = -2531.33484887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09825433 eV energy without entropy = -389.14527216 energy(sigma->0) = -389.11392694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475079E+01 (-0.1337196E+01) number of electron 184.0000041 magnetization augmentation part 6.0996788 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -19882.84317087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25773371 PAW double counting = 15016.08310717 -14871.31278895 entropy T*S EENTRO = 0.03021043 eigenvalues EBANDS = -2392.57655815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62317498 eV energy without entropy = -385.65338541 energy(sigma->0) = -385.63324512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1470238E+01 (-0.2163164E+00) number of electron 184.0000042 magnetization augmentation part 6.1966386 magnetization Broyden mixing: rms(total) = 0.43149E+00 rms(broyden)= 0.43142E+00 rms(prec ) = 0.45098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 2.2758 1.0757 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -19955.86711130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24258182 PAW double counting = 17229.79306765 -17085.23138641 entropy T*S EENTRO = 0.03775089 eigenvalues EBANDS = -2321.86613172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15293738 eV energy without entropy = -384.19068827 energy(sigma->0) = -384.16552101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5462028E+00 (-0.1592267E+00) number of electron 184.0000042 magnetization augmentation part 6.1686474 magnetization Broyden mixing: rms(total) = 0.12882E+00 rms(broyden)= 0.12867E+00 rms(prec ) = 0.14740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 2.2964 1.0783 0.9416 0.9416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20038.71347629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45204090 PAW double counting = 18912.90336115 -18768.65028672 entropy T*S EENTRO = 0.02108736 eigenvalues EBANDS = -2242.35775265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60673457 eV energy without entropy = -383.62782192 energy(sigma->0) = -383.61376368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7434062E-01 (-0.1978580E-01) number of electron 184.0000042 magnetization augmentation part 6.1596081 magnetization Broyden mixing: rms(total) = 0.95643E-01 rms(broyden)= 0.95526E-01 rms(prec ) = 0.11210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 2.3041 1.1208 1.0118 0.8379 0.8379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20055.57674859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.89456220 PAW double counting = 18977.43913646 -18833.15654244 entropy T*S EENTRO = 0.03688012 eigenvalues EBANDS = -2225.90797338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53239394 eV energy without entropy = -383.56927406 energy(sigma->0) = -383.54468731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2094352E-01 (-0.1920315E-01) number of electron 184.0000042 magnetization augmentation part 6.1552258 magnetization Broyden mixing: rms(total) = 0.98062E-01 rms(broyden)= 0.97902E-01 rms(prec ) = 0.11574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 2.2416 1.1095 1.1095 1.3121 0.9230 0.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20065.68174707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10555254 PAW double counting = 18993.32132818 -18849.00727758 entropy T*S EENTRO = 0.04478997 eigenvalues EBANDS = -2216.03238817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51145043 eV energy without entropy = -383.55624040 energy(sigma->0) = -383.52638042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9946676E-02 (-0.3796987E-01) number of electron 184.0000042 magnetization augmentation part 6.1594947 magnetization Broyden mixing: rms(total) = 0.96198E-01 rms(broyden)= 0.95936E-01 rms(prec ) = 0.10941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1183 2.1310 1.7634 1.0608 1.0608 0.7378 0.7378 0.3365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20078.53342538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29615289 PAW double counting = 18974.24417908 -18829.87898000 entropy T*S EENTRO = 0.04115217 eigenvalues EBANDS = -2203.40887420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50150375 eV energy without entropy = -383.54265592 energy(sigma->0) = -383.51522114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.2235592E-01 (-0.1567991E-01) number of electron 184.0000042 magnetization augmentation part 6.1549424 magnetization Broyden mixing: rms(total) = 0.72022E-01 rms(broyden)= 0.71751E-01 rms(prec ) = 0.84817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1054 2.1184 2.1184 1.0929 1.0929 0.8004 0.8004 0.4099 0.4099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20087.58236262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46950672 PAW double counting = 18971.36631333 -18826.98184320 entropy T*S EENTRO = 0.04667850 eigenvalues EBANDS = -2194.53573225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47914783 eV energy without entropy = -383.52582633 energy(sigma->0) = -383.49470733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1083126E-01 (-0.8133540E-02) number of electron 184.0000042 magnetization augmentation part 6.1538903 magnetization Broyden mixing: rms(total) = 0.62071E-01 rms(broyden)= 0.61928E-01 rms(prec ) = 0.72536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 2.5668 2.5668 1.0813 1.0813 0.9284 0.9284 0.7921 0.3861 0.3861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20099.53501907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66908725 PAW double counting = 18965.90965208 -18821.49718050 entropy T*S EENTRO = 0.04644325 eigenvalues EBANDS = -2182.79959128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46831657 eV energy without entropy = -383.51475982 energy(sigma->0) = -383.48379765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.6604039E-02 (-0.3174947E-02) number of electron 184.0000042 magnetization augmentation part 6.1505480 magnetization Broyden mixing: rms(total) = 0.38802E-01 rms(broyden)= 0.38517E-01 rms(prec ) = 0.45923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 2.7008 2.7008 1.1099 1.1099 1.0029 0.8874 0.8874 0.4713 0.4240 0.4240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20116.41355397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91690911 PAW double counting = 18941.30819152 -18796.85980257 entropy T*S EENTRO = 0.04761937 eigenvalues EBANDS = -2166.19936768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46171253 eV energy without entropy = -383.50933190 energy(sigma->0) = -383.47758565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2541203E-02 (-0.1677475E-02) number of electron 184.0000042 magnetization augmentation part 6.1496737 magnetization Broyden mixing: rms(total) = 0.17663E-01 rms(broyden)= 0.17615E-01 rms(prec ) = 0.24182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 3.0609 2.5865 0.9070 0.9070 1.0997 1.0997 0.9623 0.9623 0.4822 0.4241 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20123.02649064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00208037 PAW double counting = 18934.81246449 -18790.35855542 entropy T*S EENTRO = 0.04886695 eigenvalues EBANDS = -2159.68091118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46425373 eV energy without entropy = -383.51312068 energy(sigma->0) = -383.48054271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5519319E-02 (-0.3664013E-03) number of electron 184.0000042 magnetization augmentation part 6.1489495 magnetization Broyden mixing: rms(total) = 0.15480E-01 rms(broyden)= 0.15468E-01 rms(prec ) = 0.20745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 3.2583 2.5463 1.2054 1.2054 0.9778 0.9778 0.9697 0.8952 0.8952 0.4705 0.4268 0.4268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20128.91273274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05153636 PAW double counting = 18922.05905077 -18777.59914659 entropy T*S EENTRO = 0.05083066 eigenvalues EBANDS = -2153.85760321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46977305 eV energy without entropy = -383.52060371 energy(sigma->0) = -383.48671660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8867334E-02 (-0.7116823E-03) number of electron 184.0000042 magnetization augmentation part 6.1481390 magnetization Broyden mixing: rms(total) = 0.21371E-01 rms(broyden)= 0.21317E-01 rms(prec ) = 0.24320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 3.4647 2.5166 1.2272 1.2272 0.9936 0.9936 0.9755 0.9217 0.9217 0.4467 0.4467 0.4231 0.4231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20134.71290271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09306064 PAW double counting = 18915.09842847 -18770.63720884 entropy T*S EENTRO = 0.04900190 eigenvalues EBANDS = -2148.10731154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47864038 eV energy without entropy = -383.52764228 energy(sigma->0) = -383.49497435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2101395E-02 (-0.1656482E-03) number of electron 184.0000042 magnetization augmentation part 6.1485610 magnetization Broyden mixing: rms(total) = 0.11782E-01 rms(broyden)= 0.11774E-01 rms(prec ) = 0.14569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 3.8505 2.5275 1.5193 1.5193 1.0528 1.0528 0.8930 0.8930 0.7603 0.7603 0.4630 0.4630 0.4368 0.4368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20136.92043477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10901235 PAW double counting = 18911.87573785 -18767.41194022 entropy T*S EENTRO = 0.04961497 eigenvalues EBANDS = -2145.92102365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48074178 eV energy without entropy = -383.53035675 energy(sigma->0) = -383.49728010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8741936E-02 (-0.1231682E-03) number of electron 184.0000042 magnetization augmentation part 6.1482138 magnetization Broyden mixing: rms(total) = 0.17122E-01 rms(broyden)= 0.17110E-01 rms(prec ) = 0.18976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2601 4.5638 2.4684 2.1524 1.0513 1.0513 1.1645 1.0160 1.0160 0.9986 0.8511 0.8511 0.4338 0.4338 0.4248 0.4248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20141.84715984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13399247 PAW double counting = 18908.07071412 -18763.60623434 entropy T*S EENTRO = 0.04923364 eigenvalues EBANDS = -2141.02832146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48948372 eV energy without entropy = -383.53871735 energy(sigma->0) = -383.50589493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5082897E-02 (-0.9832301E-04) number of electron 184.0000042 magnetization augmentation part 6.1483877 magnetization Broyden mixing: rms(total) = 0.64972E-02 rms(broyden)= 0.64676E-02 rms(prec ) = 0.76808E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 5.1813 2.4093 2.4093 1.2909 1.2909 0.9545 0.9545 1.1159 1.1159 1.0578 0.7738 0.7738 0.4328 0.4328 0.4215 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20144.74481053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14820385 PAW double counting = 18907.34069909 -18762.87524668 entropy T*S EENTRO = 0.04978710 eigenvalues EBANDS = -2138.15149113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49456661 eV energy without entropy = -383.54435371 energy(sigma->0) = -383.51116231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7248324E-02 (-0.1103426E-03) number of electron 184.0000042 magnetization augmentation part 6.1476688 magnetization Broyden mixing: rms(total) = 0.94622E-02 rms(broyden)= 0.94340E-02 rms(prec ) = 0.10497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 5.7778 2.7806 2.4163 1.3526 1.3526 1.0630 1.0630 1.1849 1.0240 1.0240 0.7995 0.7995 0.8157 0.4333 0.4333 0.4214 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20146.82880683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15015143 PAW double counting = 18909.39051912 -18764.92495287 entropy T*S EENTRO = 0.04999506 eigenvalues EBANDS = -2136.07701253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50181494 eV energy without entropy = -383.55180999 energy(sigma->0) = -383.51847995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3878898E-02 (-0.3595380E-04) number of electron 184.0000042 magnetization augmentation part 6.1479314 magnetization Broyden mixing: rms(total) = 0.44354E-02 rms(broyden)= 0.44095E-02 rms(prec ) = 0.49719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 6.7735 3.1536 2.4262 1.6263 1.1537 1.1537 1.1869 1.1869 0.9865 0.9865 0.9447 0.9447 0.7594 0.7594 0.4331 0.4331 0.4208 0.4208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20147.79095142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14493086 PAW double counting = 18910.82390465 -18766.35722913 entropy T*S EENTRO = 0.04968590 eigenvalues EBANDS = -2135.11432639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50569383 eV energy without entropy = -383.55537974 energy(sigma->0) = -383.52225580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3436687E-02 (-0.2504153E-04) number of electron 184.0000042 magnetization augmentation part 6.1481985 magnetization Broyden mixing: rms(total) = 0.39205E-02 rms(broyden)= 0.39049E-02 rms(prec ) = 0.43512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 7.0068 3.1247 2.3685 1.3666 1.3666 1.2801 1.2801 1.0519 1.0519 1.1498 0.8780 0.8920 0.8920 0.7795 0.7795 0.4331 0.4331 0.4211 0.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20148.53813574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14164870 PAW double counting = 18913.10672973 -18768.63922303 entropy T*S EENTRO = 0.04975319 eigenvalues EBANDS = -2134.36819506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50913052 eV energy without entropy = -383.55888371 energy(sigma->0) = -383.52571492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8094970E-03 (-0.5062364E-05) number of electron 184.0000042 magnetization augmentation part 6.1480770 magnetization Broyden mixing: rms(total) = 0.26736E-02 rms(broyden)= 0.26714E-02 rms(prec ) = 0.30195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 7.0994 3.1437 2.3686 1.7124 1.7124 1.0444 1.0444 1.1588 1.1588 1.1696 0.8378 0.8378 0.7887 0.7887 0.8977 0.7820 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20148.67598219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14159387 PAW double counting = 18912.39915387 -18767.93166251 entropy T*S EENTRO = 0.04972970 eigenvalues EBANDS = -2134.23106444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50994002 eV energy without entropy = -383.55966971 energy(sigma->0) = -383.52651658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1316212E-02 (-0.4451651E-05) number of electron 184.0000042 magnetization augmentation part 6.1479980 magnetization Broyden mixing: rms(total) = 0.14294E-02 rms(broyden)= 0.14256E-02 rms(prec ) = 0.17032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 7.6911 4.1507 2.4273 2.4273 1.3025 1.3025 1.0849 1.0849 1.2378 1.2378 1.0816 0.9293 0.9293 0.7754 0.7754 0.8337 0.8337 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20148.75596743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13948186 PAW double counting = 18912.88128094 -18768.41370180 entropy T*S EENTRO = 0.04976797 eigenvalues EBANDS = -2134.15040947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51125623 eV energy without entropy = -383.56102420 energy(sigma->0) = -383.52784555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1586665E-02 (-0.1220417E-04) number of electron 184.0000042 magnetization augmentation part 6.1479516 magnetization Broyden mixing: rms(total) = 0.14550E-02 rms(broyden)= 0.14456E-02 rms(prec ) = 0.15920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 7.7885 4.2277 2.4360 2.4360 1.4391 1.4391 1.2495 1.2495 1.0714 1.0714 1.0501 0.8840 0.8840 0.8604 0.8707 0.8707 0.7825 0.7825 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20148.89059719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13584564 PAW double counting = 18914.08678858 -18769.61925661 entropy T*S EENTRO = 0.04995876 eigenvalues EBANDS = -2134.01387376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51284289 eV energy without entropy = -383.56280166 energy(sigma->0) = -383.52949582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.3051127E-03 (-0.1674064E-05) number of electron 184.0000042 magnetization augmentation part 6.1479453 magnetization Broyden mixing: rms(total) = 0.11582E-02 rms(broyden)= 0.11575E-02 rms(prec ) = 0.12693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 8.0878 4.6704 2.5873 2.5873 1.5080 1.5080 1.0986 1.0986 0.9870 0.9870 1.1749 1.1297 1.1297 0.7814 0.7814 0.8833 0.8833 0.8885 0.7780 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20148.94214578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13551160 PAW double counting = 18913.30329956 -18768.83578937 entropy T*S EENTRO = 0.04991091 eigenvalues EBANDS = -2133.96222661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51314801 eV energy without entropy = -383.56305891 energy(sigma->0) = -383.52978498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2217400E-03 (-0.8712204E-06) number of electron 184.0000042 magnetization augmentation part 6.1479408 magnetization Broyden mixing: rms(total) = 0.57200E-03 rms(broyden)= 0.57095E-03 rms(prec ) = 0.63519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5500 8.2568 5.0137 2.6333 2.6333 1.5814 1.5814 1.1142 1.1142 1.2455 1.2455 0.9661 0.9661 1.0530 1.0035 1.0035 0.8414 0.8001 0.8001 0.8198 0.8198 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20148.97024247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13526701 PAW double counting = 18913.07555230 -18768.60805030 entropy T*S EENTRO = 0.04988812 eigenvalues EBANDS = -2133.93407610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51336975 eV energy without entropy = -383.56325787 energy(sigma->0) = -383.52999912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1336146E-03 (-0.5387946E-06) number of electron 184.0000042 magnetization augmentation part 6.1479445 magnetization Broyden mixing: rms(total) = 0.37350E-03 rms(broyden)= 0.37075E-03 rms(prec ) = 0.42192E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5764 8.4270 5.3847 2.6657 2.6657 1.9214 1.4554 1.4554 1.5062 1.1124 1.1124 0.9919 0.9919 1.0665 1.0665 0.9167 0.9167 0.7791 0.7791 0.8527 0.8527 0.7830 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20148.99952395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13543823 PAW double counting = 18912.98787149 -18768.52041339 entropy T*S EENTRO = 0.04984052 eigenvalues EBANDS = -2133.90500795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51350336 eV energy without entropy = -383.56334388 energy(sigma->0) = -383.53011687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9238748E-04 (-0.3894919E-06) number of electron 184.0000042 magnetization augmentation part 6.1479535 magnetization Broyden mixing: rms(total) = 0.37079E-03 rms(broyden)= 0.37009E-03 rms(prec ) = 0.40300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5741 8.5126 5.4619 3.0606 2.5643 1.8423 1.8423 1.4054 1.4054 1.1377 1.1377 1.0212 1.0212 1.1076 1.1076 0.8993 0.8993 0.7756 0.7756 0.8132 0.8132 0.8067 0.8067 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20149.00690438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13526411 PAW double counting = 18912.94772097 -18768.48030906 entropy T*S EENTRO = 0.04985181 eigenvalues EBANDS = -2133.89751089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51359575 eV energy without entropy = -383.56344756 energy(sigma->0) = -383.53021302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3982116E-04 (-0.1556712E-06) number of electron 184.0000042 magnetization augmentation part 6.1479581 magnetization Broyden mixing: rms(total) = 0.28209E-03 rms(broyden)= 0.28203E-03 rms(prec ) = 0.30767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6252 8.6536 5.8757 3.3523 2.4864 2.1120 2.1120 1.3746 1.3746 1.1066 1.1066 1.0954 1.0954 1.2784 1.2784 0.9303 0.9303 0.7796 0.7796 0.9219 0.9219 0.9215 0.9215 0.7629 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20149.01290507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13528644 PAW double counting = 18912.89193695 -18768.42449920 entropy T*S EENTRO = 0.04985792 eigenvalues EBANDS = -2133.89160430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51363557 eV energy without entropy = -383.56349349 energy(sigma->0) = -383.53025488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3840435E-04 (-0.1841287E-06) number of electron 184.0000042 magnetization augmentation part 6.1479493 magnetization Broyden mixing: rms(total) = 0.24592E-03 rms(broyden)= 0.24426E-03 rms(prec ) = 0.26843E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6398 8.7400 6.2697 3.7417 2.5528 2.5528 1.6015 1.6015 1.4104 1.4104 1.1363 1.1363 1.0772 1.0772 1.1757 0.9253 0.9253 1.0091 1.0091 0.7785 0.7785 0.8513 0.8513 0.8247 0.7696 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20149.01805239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13526990 PAW double counting = 18912.97973523 -18768.51230759 entropy T*S EENTRO = 0.04987522 eigenvalues EBANDS = -2133.88648603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51367398 eV energy without entropy = -383.56354920 energy(sigma->0) = -383.53029905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1254572E-04 (-0.9376373E-07) number of electron 184.0000042 magnetization augmentation part 6.1479461 magnetization Broyden mixing: rms(total) = 0.22906E-03 rms(broyden)= 0.22903E-03 rms(prec ) = 0.24717E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6228 8.7934 6.3403 3.8652 2.5556 2.5556 1.7370 1.7370 1.2505 1.2505 1.2165 1.2165 1.0803 1.0803 0.9447 0.9447 1.0374 1.0374 1.0294 0.7777 0.7777 0.8668 0.8668 0.8149 0.8149 0.7604 0.4331 0.4331 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20149.02050535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13526535 PAW double counting = 18912.99624639 -18768.52882639 entropy T*S EENTRO = 0.04987216 eigenvalues EBANDS = -2133.88403038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51368652 eV energy without entropy = -383.56355868 energy(sigma->0) = -383.53031057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3890204E-05 (-0.2921291E-07) number of electron 184.0000042 magnetization augmentation part 6.1479461 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13792.49658609 -Hartree energ DENC = -20149.02162359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13524913 PAW double counting = 18913.00199126 -18768.53455862 entropy T*S EENTRO = 0.04986195 eigenvalues EBANDS = -2133.88290223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51369041 eV energy without entropy = -383.56355236 energy(sigma->0) = -383.53031106 -------------------------------------------------------------------------------------------------------- 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 -57.5882 2 -57.4237 3 -57.9734 4 -57.6532 5 -57.5823 6 -58.0293 7 -93.0746 8 -93.5225 9 -93.0551 10 -92.7927 11 -92.7842 12 -93.1951 13 -93.5764 14 -93.1404 15 -92.8329 16 -92.8043 17 -79.3792 18 -79.7217 19 -80.4410 20 -80.2508 21 -79.5070 22 -79.8103 23 -80.4974 24 -80.2851 25 -71.9853 26 -72.2360 27 -72.2620 28 -71.9474 29 -72.1622 30 -72.3468 31 -41.7098 32 -41.6157 33 -43.4204 34 -41.2207 35 -41.1744 36 -41.2819 37 -41.7767 38 -41.8086 39 -41.7410 40 -44.7587 41 -44.6816 42 -39.7692 43 -39.7414 44 -39.7072 45 -39.7764 46 -39.7231 47 -39.8067 48 -42.9318 49 -42.9325 50 -42.9143 51 -43.0022 52 -41.7657 53 -41.6838 54 -43.5556 55 -41.3824 56 -41.3138 57 -41.4524 58 -41.8240 59 -41.8537 60 -41.7949 61 -44.8180 62 -44.7336 63 -39.9104 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5059.06245 3574.81756 5158.60374 596.16193 -449.32277 1359.74737 Hartree 7059.44601 5700.64577 7388.93814 497.26125 -376.93961 1318.58211 E(xc) -723.81070 -724.01131 -723.84052 0.27613 -0.30079 -0.11576 Local -14111.13743-11263.56454-14514.58110 -1085.83822 804.43244 -2680.39485 n-local -65.41125 -63.00142 -64.67956 0.07072 -0.26436 -1.35653 augment 11.01854 10.17753 10.07724 -0.32672 1.47373 -0.04105 Kinetic 2746.60340 2741.07298 2721.48549 -7.47928 20.82677 3.66708 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4662409 -11.1006864 -11.2338337 0.1258031 -0.0945943 0.0883682 in kB -2.0412168 -1.9761409 -1.9998437 0.0223954 -0.0168396 0.0157313 external PRESSURE = -2.0057338 kB Pullay 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0.130E-03 -.363E-04 -.751E+02 0.566E+02 -.445E+02 0.808E+02 -.607E+02 0.460E+02 -.571E+01 0.411E+01 -.148E+01 0.128E-03 -.867E-04 -.683E-04 -.692E+02 0.115E+02 0.651E+02 0.743E+02 -.100E+02 -.700E+02 -.514E+01 -.151E+01 0.484E+01 -.344E-03 -.648E-04 0.351E-03 -.339E+02 0.832E+02 -.324E+02 0.358E+02 -.886E+02 0.366E+02 -.190E+01 0.544E+01 -.423E+01 -.136E-03 0.410E-03 -.264E-03 ----------------------------------------------------------------------------------------------- 0.411E+02 -.599E+02 -.321E+02 0.128E-12 -.199E-12 -.199E-12 -.411E+02 0.599E+02 0.321E+02 0.177E-02 -.481E-02 -.887E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07881 10.58523 4.57956 0.039173 -0.015588 -0.009301 7.63050 7.97401 3.85497 0.012789 -0.017443 -0.003489 3.72515 9.16093 3.10454 0.002772 -0.010760 -0.001953 19.73129 12.74186 7.60548 -0.011654 0.006247 0.022499 16.83059 11.57648 7.63020 -0.004112 0.008381 -0.025694 18.23034 15.48068 7.59833 -0.012405 -0.026444 -0.004946 7.69335 9.83731 3.95296 0.003244 -0.016118 0.012056 4.67628 10.75106 3.36805 0.021327 -0.004340 0.014354 10.44045 10.82651 5.09751 0.001717 0.005505 -0.005333 13.11744 9.53647 5.11386 -0.015942 0.006446 0.005484 10.87149 8.48598 6.96354 -0.005184 -0.019911 0.014196 18.54749 11.45931 6.89416 0.017957 -0.020694 0.002053 19.66071 14.47242 6.92802 0.003576 0.033357 -0.005198 19.45931 8.40862 6.84054 0.019899 -0.020958 0.001068 17.50657 6.38317 5.77702 -0.018604 0.023361 0.021688 17.35387 7.28644 8.70141 0.038011 -0.001133 0.044922 8.06505 10.48699 2.47943 0.001410 0.017624 -0.028949 8.90130 10.23920 5.00957 -0.041785 0.003424 -0.000932 5.40585 11.26368 1.94980 -0.022481 0.030274 -0.016161 3.62114 11.97143 3.78851 -0.072509 0.010452 0.014906 18.48119 11.61992 5.24830 -0.034869 -0.028719 0.027064 19.15120 9.96767 7.26139 -0.032448 0.028811 -0.002091 19.56129 14.24602 5.27052 -0.042049 0.003556 0.010489 21.08131 15.31376 7.16246 0.007318 -0.022957 -0.000767 11.48556 9.57523 5.72782 -0.002602 -0.030762 0.012960 9.98904 9.23482 8.24468 0.054105 0.021633 0.021349 13.78264 11.12691 5.20989 0.062726 0.006512 -0.146424 18.09591 7.36600 7.10626 -0.005682 -0.004260 -0.013233 18.40588 7.66720 10.01049 -0.054408 0.042817 -0.034706 18.55130 5.12781 5.21413 -0.008114 -0.067876 0.054493 5.72739 10.01659 5.45727 0.004465 -0.000320 0.019002 6.31615 11.60301 4.93759 -0.004995 -0.001245 -0.001169 7.30605 10.90822 2.02293 0.013184 -0.030703 0.021816 7.47462 7.51142 4.84099 -0.007619 0.011670 0.007503 8.58180 7.59053 3.45448 -0.013494 0.003751 -0.004077 6.82680 7.63602 3.18358 -0.005800 -0.012548 -0.007645 2.93134 9.29010 2.35322 -0.011318 -0.002455 -0.006527 3.25622 8.81092 4.03750 -0.004987 -0.002653 0.002772 4.39205 8.35997 2.75089 -0.004588 0.003036 0.002322 4.84988 11.73545 1.30906 0.011168 -0.008540 0.007207 2.76521 11.71894 4.16933 0.049001 0.015940 -0.025551 10.93504 11.23273 3.75401 0.017725 0.003423 -0.023635 10.39911 12.00192 6.01290 -0.010857 0.019106 0.019487 13.83060 8.48031 5.89524 0.014595 -0.012120 0.018803 13.17487 9.19133 3.66297 0.005090 0.003988 -0.025649 9.92919 7.50325 6.35471 0.006118 0.003347 -0.001921 12.05618 7.79776 7.55107 -0.019602 0.016212 -0.001460 9.04110 9.56205 8.07459 -0.026888 -0.003038 -0.011099 10.46373 9.85211 8.90160 -0.014524 -0.026058 -0.024431 14.46431 11.42919 4.51526 -0.041228 -0.030024 0.030435 13.95970 11.57590 6.10272 0.005812 0.028602 0.107638 19.61336 12.77142 8.70260 0.003290 0.012078 -0.006674 20.75403 12.37225 7.41326 0.008570 -0.021989 -0.001468 18.84764 12.46515 4.91531 0.021697 0.023895 -0.000242 16.82521 11.38480 8.71337 0.026618 -0.005922 0.010969 16.16910 10.83508 7.15550 0.018514 -0.005432 -0.003130 16.39242 12.57272 7.46106 0.012379 0.001557 -0.006116 18.20606 16.48990 7.16086 -0.001564 0.019038 -0.013260 18.29728 15.58966 8.69286 0.009941 -0.000364 -0.012180 17.26552 14.99881 7.37831 0.010055 0.001839 -0.009017 19.78331 14.99998 4.70146 0.006784 -0.002312 0.002073 21.09427 16.00274 7.84321 -0.005773 0.012766 0.021307 19.80345 8.30614 5.38837 0.004484 0.008476 0.011973 20.63460 7.99418 7.66293 -0.025539 0.008930 -0.012275 16.25100 5.74753 6.27032 0.003900 0.005002 0.003852 17.26205 7.23806 4.58282 0.000522 0.020407 -0.006167 16.22927 8.26421 8.79848 -0.004091 -0.006164 -0.002854 16.84943 5.89267 8.87361 0.007034 0.003267 0.000087 18.60214 8.64289 10.22291 -0.002730 -0.027206 0.001169 19.22014 7.09117 10.20664 0.024329 -0.016074 0.004471 19.28400 5.34423 4.54438 0.037340 0.010216 -0.038284 18.83241 4.36161 5.82357 -0.018190 0.038186 -0.028465 ----------------------------------------------------------------------------------- total drift: 0.010852 -0.035866 -0.003818 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5136904112 eV energy without entropy= -383.5635523573 energy(sigma->0) = -383.53031106 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.503 0.017 2.193 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.673 0.959 0.318 1.950 9 0.677 0.963 0.267 1.907 10 0.679 0.984 0.239 1.902 11 0.679 0.980 0.234 1.894 12 0.665 0.958 0.333 1.956 13 0.672 0.959 0.318 1.948 14 0.673 0.965 0.274 1.912 15 0.679 0.982 0.236 1.896 16 0.679 0.979 0.236 1.894 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.976 0.005 4.215 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 2.233 0.014 3.211 27 0.963 2.236 0.014 3.214 28 0.975 2.194 0.006 3.175 29 0.962 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 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 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 0.155 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 0.163 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 0.152 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 91.89 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 699.814 User time (sec): 625.746 System time (sec): 74.068 Elapsed time (sec): 702.261 Maximum memory used (kb): 1305724. Average memory used (kb): N/A Minor page faults: 384126 Major page faults: 0 Voluntary context switches: 12897