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 08:23:03 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 1.11 8 1.86 7 1.89 2 0.254 0.399 0.257- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.561 0.579 0.509- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.263- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.66 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 1.75 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 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 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 1.66 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.638 0.498 0.484- 14 1.65 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.67 24 0.703 0.766 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.75 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 0.348- 51 1.01 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 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 1.01 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.11 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 0.464 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 0.594- 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 1.11 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 0.825 0.477- 6 1.10 59 0.610 0.779 0.579- 6 1.10 60 0.575 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 0.305- 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 1.01 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) 0.202644620 0.529232630 0.305229110 0.254347050 0.398585170 0.257016140 0.124185180 0.458039350 0.206975670 0.657716100 0.637183540 0.507090340 0.561031760 0.578832430 0.508613060 0.607675600 0.773972740 0.506498440 0.256487340 0.491844380 0.263474580 0.155875740 0.537613910 0.224624360 0.348022310 0.541378100 0.339827160 0.437305420 0.476823750 0.340936070 0.362358100 0.424262600 0.464312280 0.618239170 0.572938820 0.459665870 0.655332270 0.723557130 0.461842570 0.648613970 0.420375570 0.456072800 0.583549250 0.319213460 0.385179100 0.578493740 0.364338840 0.580166070 0.268874540 0.524331750 0.165232720 0.296685300 0.511964680 0.334001120 0.180176470 0.563163460 0.130028800 0.120773920 0.598589350 0.252509760 0.616035050 0.581019030 0.349888650 0.638363050 0.498437220 0.484077620 0.652041920 0.712342410 0.351406600 0.702787800 0.765759440 0.477499670 0.382851840 0.478758770 0.381852070 0.332920270 0.461748390 0.549637000 0.459403830 0.556370890 0.347557240 0.603194010 0.368288760 0.473683580 0.613524390 0.383299920 0.667382880 0.618383400 0.256461050 0.347508340 0.190901260 0.500854270 0.363878070 0.210523150 0.580156760 0.329187510 0.243510980 0.545415860 0.134861590 0.249139670 0.375572710 0.322804270 0.286046830 0.379567310 0.230279980 0.227544170 0.381795230 0.212190880 0.097716220 0.464497440 0.156893590 0.108536740 0.440557810 0.269139540 0.146378550 0.417990340 0.183386940 0.161645440 0.586804550 0.087208290 0.092130810 0.585901880 0.277996260 0.364516620 0.561640730 0.250245400 0.346627210 0.600083700 0.400861520 0.461016770 0.424002240 0.393016120 0.439155180 0.459567680 0.244182430 0.330971880 0.375147030 0.423606170 0.401882780 0.389889660 0.503400420 0.301372120 0.478052560 0.538247620 0.348829470 0.492641120 0.593504190 0.482203120 0.571474830 0.300851280 0.465302150 0.578733690 0.406783000 0.653771500 0.638585340 0.580157480 0.691812710 0.618611450 0.494170340 0.628248850 0.623210510 0.327730800 0.560839310 0.569236740 0.580890420 0.538971110 0.541739820 0.477065320 0.546418110 0.628627580 0.497406780 0.606865950 0.824558370 0.477394060 0.609923000 0.779495910 0.579493960 0.575486150 0.749938800 0.491895170 0.659446990 0.749965460 0.313462620 0.703131960 0.800152990 0.522904460 0.660123940 0.415317300 0.359235740 0.687825210 0.399707330 0.510857910 0.541696450 0.287386520 0.418031250 0.575400540 0.361919560 0.305497150 0.540981630 0.413160540 0.586555360 0.561653750 0.294633660 0.591548680 0.620061460 0.432212920 0.681516970 0.640653010 0.354553150 0.680421180 0.642764760 0.267185850 0.303005560 0.627756960 0.218028330 0.388252290 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) 0.20264462 0.52923263 0.30522911 0.25434705 0.39858517 0.25701614 0.12418518 0.45803935 0.20697567 0.65771610 0.63718354 0.50709034 0.56103176 0.57883243 0.50861306 0.60767560 0.77397274 0.50649844 0.25648734 0.49184438 0.26347458 0.15587574 0.53761391 0.22462436 0.34802231 0.54137810 0.33982716 0.43730542 0.47682375 0.34093607 0.36235810 0.42426260 0.46431228 0.61823917 0.57293882 0.45966587 0.65533227 0.72355713 0.46184257 0.64861397 0.42037557 0.45607280 0.58354925 0.31921346 0.38517910 0.57849374 0.36433884 0.58016607 0.26887454 0.52433175 0.16523272 0.29668530 0.51196468 0.33400112 0.18017647 0.56316346 0.13002880 0.12077392 0.59858935 0.25250976 0.61603505 0.58101903 0.34988865 0.63836305 0.49843722 0.48407762 0.65204192 0.71234241 0.35140660 0.70278780 0.76575944 0.47749967 0.38285184 0.47875877 0.38185207 0.33292027 0.46174839 0.54963700 0.45940383 0.55637089 0.34755724 0.60319401 0.36828876 0.47368358 0.61352439 0.38329992 0.66738288 0.61838340 0.25646105 0.34750834 0.19090126 0.50085427 0.36387807 0.21052315 0.58015676 0.32918751 0.24351098 0.54541586 0.13486159 0.24913967 0.37557271 0.32280427 0.28604683 0.37956731 0.23027998 0.22754417 0.38179523 0.21219088 0.09771622 0.46449744 0.15689359 0.10853674 0.44055781 0.26913954 0.14637855 0.41799034 0.18338694 0.16164544 0.58680455 0.08720829 0.09213081 0.58590188 0.27799626 0.36451662 0.56164073 0.25024540 0.34662721 0.60008370 0.40086152 0.46101677 0.42400224 0.39301612 0.43915518 0.45956768 0.24418243 0.33097188 0.37514703 0.42360617 0.40188278 0.38988966 0.50340042 0.30137212 0.47805256 0.53824762 0.34882947 0.49264112 0.59350419 0.48220312 0.57147483 0.30085128 0.46530215 0.57873369 0.40678300 0.65377150 0.63858534 0.58015748 0.69181271 0.61861145 0.49417034 0.62824885 0.62321051 0.32773080 0.56083931 0.56923674 0.58089042 0.53897111 0.54173982 0.47706532 0.54641811 0.62862758 0.49740678 0.60686595 0.82455837 0.47739406 0.60992300 0.77949591 0.57949396 0.57548615 0.74993880 0.49189517 0.65944699 0.74996546 0.31346262 0.70313196 0.80015299 0.52290446 0.66012394 0.41531730 0.35923574 0.68782521 0.39970733 0.51085791 0.54169645 0.28738652 0.41803125 0.57540054 0.36191956 0.30549715 0.54098163 0.41316054 0.58655536 0.56165375 0.29463366 0.59154868 0.62006146 0.43221292 0.68151697 0.64065301 0.35455315 0.68042118 0.64276476 0.26718585 0.30300556 0.62775696 0.21802833 0.38825229 position of ions in cartesian coordinates (Angst): 6.07933860 10.58465260 4.57843665 7.63041150 7.97170340 3.85524210 3.72555540 9.16078700 3.10463505 19.73148300 12.74367080 7.60635510 16.83095280 11.57664860 7.62919590 18.23026800 15.47945480 7.59747660 7.69462020 9.83688760 3.95211870 4.67627220 10.75227820 3.36936540 10.44066930 10.82756200 5.09740740 13.11916260 9.53647500 5.11404105 10.87074300 8.48525200 6.96468420 18.54717510 11.45877640 6.89498805 19.65996810 14.47114260 6.92763855 19.45841910 8.40751140 6.84109200 17.50647750 6.38426920 5.77768650 17.35481220 7.28677680 8.70249105 8.06623620 10.48663500 2.47849080 8.90055900 10.23929360 5.01001680 5.40529410 11.26326920 1.95043200 3.62321760 11.97178700 3.78764640 18.48105150 11.62038060 5.24832975 19.15089150 9.96874440 7.26116430 19.56125760 14.24684820 5.27109900 21.08363400 15.31518880 7.16249505 11.48555520 9.57517540 5.72778105 9.98760810 9.23496780 8.24455500 13.78211490 11.12741780 5.21335860 18.09582030 7.36577520 7.10525370 18.40573170 7.66599840 10.01074320 18.55150200 5.12922100 5.21262510 5.72703780 10.01708540 5.45817105 6.31569450 11.60313520 4.93781265 7.30532940 10.90831720 2.02292385 7.47419010 7.51145420 4.84206405 8.58140490 7.59134620 3.45419970 6.82632510 7.63590460 3.18286320 2.93148660 9.28994880 2.35340385 3.25610220 8.81115620 4.03709310 4.39135650 8.35980680 2.75080410 4.84936320 11.73609100 1.30812435 2.76392430 11.71803760 4.16994390 10.93549860 11.23281460 3.75368100 10.39881630 12.00167400 6.01292280 13.83050310 8.48004480 5.89524180 13.17465540 9.19135360 3.66273645 9.92915640 7.50294060 6.35409255 12.05648340 7.79779320 7.55100630 9.04116360 9.56105120 8.07371430 10.46488410 9.85282240 8.90256285 14.46609360 11.42949660 4.51276920 13.95906450 11.57467380 6.10174500 19.61314500 12.77170680 8.70236220 20.75438130 12.37222900 7.41255510 18.84746550 12.46421020 4.91596200 16.82517930 11.38473480 8.71335630 16.16913330 10.83479640 7.15597980 16.39254330 12.57255160 7.46110170 18.20597850 16.49116740 7.16091090 18.29769000 15.58991820 8.69240940 17.26458450 14.99877600 7.37842755 19.78340970 14.99930920 4.70193930 21.09395880 16.00305980 7.84356690 19.80371820 8.30634600 5.38853610 20.63475630 7.99414660 7.66286865 16.25089350 5.74773040 6.27046875 17.26201620 7.23839120 4.58245725 16.22944890 8.26321080 8.79833040 16.84961250 5.89267320 8.87323020 18.60184380 8.64425840 10.22275455 19.21959030 7.09106300 10.20631770 19.28294280 5.34371700 4.54508340 18.83270880 4.36056660 5.82378435 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2380 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) : 0.1447037E+04 (-0.4418992E+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 = 13791.02322775 -Hartree energ DENC = -19310.21291923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69022633 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02236428 eigenvalues EBANDS = -1103.33628853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.03656280 eV energy without entropy = 1447.01419852 energy(sigma->0) = 1447.02910804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219258E+04 (-0.1142199E+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 = 13791.02322775 -Hartree energ DENC = -19310.21291923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69022633 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01764609 eigenvalues EBANDS = -2322.58940285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.77873028 eV energy without entropy = 227.76108419 energy(sigma->0) = 227.77284825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5905975E+03 (-0.5872000E+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 = 13791.02322775 -Hartree energ DENC = -19310.21291923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69022633 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02765266 eigenvalues EBANDS = -2913.19690283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.81876312 eV energy without entropy = -362.84641579 energy(sigma->0) = -362.82798068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7065622E+02 (-0.7038687E+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 = 13791.02322775 -Hartree energ DENC = -19310.21291923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69022633 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03904190 eigenvalues EBANDS = -2983.86451216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47498322 eV energy without entropy = -433.51402512 energy(sigma->0) = -433.48799718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1585762E+01 (-0.1583414E+01) number of electron 184.0000061 magnetization augmentation part 8.2841375 magnetization Broyden mixing: rms(total) = 0.42596E+01 rms(broyden)= 0.42571E+01 rms(prec ) = 0.44198E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -19310.21291923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69022633 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927652 eigenvalues EBANDS = -2985.45050901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06074544 eV energy without entropy = -435.10002197 energy(sigma->0) = -435.07383762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597076E+02 (-0.1479654E+02) number of electron 184.0000047 magnetization augmentation part 6.3907081 magnetization Broyden mixing: rms(total) = 0.20788E+01 rms(broyden)= 0.20780E+01 rms(prec ) = 0.21172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -19738.93199639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.00105466 PAW double counting = 10119.99255715 -9974.49742407 entropy T*S EENTRO = 0.04644521 eigenvalues EBANDS = -2530.96555896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08998905 eV energy without entropy = -389.13643427 energy(sigma->0) = -389.10547079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472930E+01 (-0.1340894E+01) number of electron 184.0000044 magnetization augmentation part 6.0980942 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -19881.60951185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.22061874 PAW double counting = 15009.92144672 -14865.14647140 entropy T*S EENTRO = 0.02870125 eigenvalues EBANDS = -2392.29677549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61705868 eV energy without entropy = -385.64575994 energy(sigma->0) = -385.62662577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1472084E+01 (-0.2127718E+00) number of electron 184.0000046 magnetization augmentation part 6.1951382 magnetization Broyden mixing: rms(total) = 0.43122E+00 rms(broyden)= 0.43114E+00 rms(prec ) = 0.45072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.2773 1.0758 1.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -19954.66770657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.20849199 PAW double counting = 17224.59244468 -17080.02630113 entropy T*S EENTRO = 0.03801847 eigenvalues EBANDS = -2321.55485514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14497435 eV energy without entropy = -384.18299282 energy(sigma->0) = -384.15764717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5445281E+00 (-0.1619828E+00) number of electron 184.0000045 magnetization augmentation part 6.1664118 magnetization Broyden mixing: rms(total) = 0.13210E+00 rms(broyden)= 0.13194E+00 rms(prec ) = 0.15073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 2.2945 1.0767 0.9356 0.9356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20037.56460697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42224247 PAW double counting = 18909.23773514 -18764.98083015 entropy T*S EENTRO = 0.02267879 eigenvalues EBANDS = -2242.00259885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60044622 eV energy without entropy = -383.62312501 energy(sigma->0) = -383.60800582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6988107E-01 (-0.2513555E-01) number of electron 184.0000046 magnetization augmentation part 6.1582080 magnetization Broyden mixing: rms(total) = 0.10269E+00 rms(broyden)= 0.10251E+00 rms(prec ) = 0.11940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 2.3087 1.0931 1.0278 0.7683 0.7683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20053.96016800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84620936 PAW double counting = 18969.04945986 -18824.76188776 entropy T*S EENTRO = 0.03587389 eigenvalues EBANDS = -2226.00498585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53056515 eV energy without entropy = -383.56643904 energy(sigma->0) = -383.54252311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1854119E-01 (-0.2736764E-01) number of electron 184.0000045 magnetization augmentation part 6.1535170 magnetization Broyden mixing: rms(total) = 0.10006E+00 rms(broyden)= 0.99859E-01 rms(prec ) = 0.11771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1755 2.2469 1.3151 1.1012 1.1012 0.9209 0.3677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20062.81457976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04390646 PAW double counting = 18988.73532535 -18844.42280164 entropy T*S EENTRO = 0.04007922 eigenvalues EBANDS = -2217.35888694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51202395 eV energy without entropy = -383.55210317 energy(sigma->0) = -383.52538369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2057580E-01 (-0.2812283E-01) number of electron 184.0000045 magnetization augmentation part 6.1577451 magnetization Broyden mixing: rms(total) = 0.94249E-01 rms(broyden)= 0.93977E-01 rms(prec ) = 0.10766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 2.1027 1.8250 1.0627 1.0627 0.7330 0.7330 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20077.07566453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25939438 PAW double counting = 18970.31435483 -18825.94459789 entropy T*S EENTRO = 0.04320773 eigenvalues EBANDS = -2203.35307603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49144815 eV energy without entropy = -383.53465588 energy(sigma->0) = -383.50585073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2006947E-01 (-0.1686547E-01) number of electron 184.0000046 magnetization augmentation part 6.1530983 magnetization Broyden mixing: rms(total) = 0.66422E-01 rms(broyden)= 0.66138E-01 rms(prec ) = 0.79097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 2.1519 2.1519 1.0923 1.0923 0.7473 0.7473 0.4393 0.4393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20086.58543273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43862752 PAW double counting = 18963.75988587 -18819.36874925 entropy T*S EENTRO = 0.04504428 eigenvalues EBANDS = -2194.02568772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47137868 eV energy without entropy = -383.51642296 energy(sigma->0) = -383.48639344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1166930E-01 (-0.2289288E-02) number of electron 184.0000045 magnetization augmentation part 6.1513590 magnetization Broyden mixing: rms(total) = 0.38993E-01 rms(broyden)= 0.38865E-01 rms(prec ) = 0.49453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 2.6215 2.6215 1.0975 1.0975 0.9019 0.9019 0.8464 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20099.05245578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64811244 PAW double counting = 18957.78519574 -18813.36578785 entropy T*S EENTRO = 0.04280620 eigenvalues EBANDS = -2181.78251347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45970939 eV energy without entropy = -383.50251559 energy(sigma->0) = -383.47397812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2655603E-02 (-0.1602677E-02) number of electron 184.0000045 magnetization augmentation part 6.1488047 magnetization Broyden mixing: rms(total) = 0.25614E-01 rms(broyden)= 0.25490E-01 rms(prec ) = 0.32587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 2.9268 2.5952 1.1267 1.1267 1.0586 0.8990 0.8990 0.5234 0.4312 0.4312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20117.38365977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91608731 PAW double counting = 18935.02715197 -18790.57136586 entropy T*S EENTRO = 0.04271963 eigenvalues EBANDS = -2163.75292041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45705378 eV energy without entropy = -383.49977342 energy(sigma->0) = -383.47129366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4839927E-02 (-0.6803301E-03) number of electron 184.0000045 magnetization augmentation part 6.1478211 magnetization Broyden mixing: rms(total) = 0.19162E-01 rms(broyden)= 0.19131E-01 rms(prec ) = 0.24662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 3.3681 2.5261 1.1379 1.1379 0.9624 0.9624 1.0063 0.7278 0.7278 0.4121 0.4121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20124.10171223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99077160 PAW double counting = 18923.73978099 -18779.27859477 entropy T*S EENTRO = 0.04357291 eigenvalues EBANDS = -2157.12064556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46189371 eV energy without entropy = -383.50546662 energy(sigma->0) = -383.47641801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7837955E-02 (-0.2540987E-03) number of electron 184.0000045 magnetization augmentation part 6.1469784 magnetization Broyden mixing: rms(total) = 0.13115E-01 rms(broyden)= 0.13086E-01 rms(prec ) = 0.17365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2728 3.8651 2.4656 1.5164 1.1640 1.1640 0.9964 0.9964 0.8426 0.8426 0.5809 0.4199 0.4199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20131.42839471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04918506 PAW double counting = 18907.61580320 -18763.14663690 entropy T*S EENTRO = 0.04441976 eigenvalues EBANDS = -2149.86904142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46973166 eV energy without entropy = -383.51415142 energy(sigma->0) = -383.48453825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1025710E-01 (-0.2374911E-03) number of electron 184.0000045 magnetization augmentation part 6.1465922 magnetization Broyden mixing: rms(total) = 0.80976E-02 rms(broyden)= 0.80662E-02 rms(prec ) = 0.10920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 4.4975 2.4931 2.2208 1.2258 1.0205 1.0205 1.0044 1.0044 0.8941 0.8941 0.5749 0.4198 0.4198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20138.30885969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09666318 PAW double counting = 18899.95643398 -18755.48621563 entropy T*S EENTRO = 0.04600135 eigenvalues EBANDS = -2143.04894531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47998877 eV energy without entropy = -383.52599012 energy(sigma->0) = -383.49532255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1032472E-01 (-0.2177481E-03) number of electron 184.0000045 magnetization augmentation part 6.1466271 magnetization Broyden mixing: rms(total) = 0.79945E-02 rms(broyden)= 0.79672E-02 rms(prec ) = 0.96436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 4.6704 2.5061 2.2857 1.2106 1.0205 1.0205 1.0344 1.0344 0.8935 0.8935 0.5708 0.4194 0.4194 0.3392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20143.15877291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10851062 PAW double counting = 18896.05931954 -18751.58877916 entropy T*S EENTRO = 0.04865689 eigenvalues EBANDS = -2138.22418182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49031348 eV energy without entropy = -383.53897037 energy(sigma->0) = -383.50653244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2481343E-02 (-0.9944006E-04) number of electron 184.0000045 magnetization augmentation part 6.1466306 magnetization Broyden mixing: rms(total) = 0.88138E-02 rms(broyden)= 0.88035E-02 rms(prec ) = 0.10387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 4.6643 2.5031 2.3457 1.0198 1.0198 1.1727 1.0381 1.0381 0.8650 0.8650 0.5672 0.4200 0.4200 0.5022 0.5022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20143.97459267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10950152 PAW double counting = 18896.84566071 -18752.37497385 entropy T*S EENTRO = 0.04978925 eigenvalues EBANDS = -2137.41311312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49279482 eV energy without entropy = -383.54258407 energy(sigma->0) = -383.50939124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1267276E-03 (-0.1104434E-04) number of electron 184.0000045 magnetization augmentation part 6.1467365 magnetization Broyden mixing: rms(total) = 0.89215E-02 rms(broyden)= 0.89206E-02 rms(prec ) = 0.10518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 4.6752 2.5006 2.3631 1.0363 1.0363 1.1629 1.0346 1.0346 0.8606 0.8606 0.5687 0.4200 0.4200 0.5176 0.5176 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20144.01532219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10981463 PAW double counting = 18897.58614542 -18753.11567402 entropy T*S EENTRO = 0.04994690 eigenvalues EBANDS = -2137.37276563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49292155 eV energy without entropy = -383.54286845 energy(sigma->0) = -383.50957052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.2057637E-04 (-0.4353539E-06) number of electron 184.0000045 magnetization augmentation part 6.1467289 magnetization Broyden mixing: rms(total) = 0.91992E-02 rms(broyden)= 0.91991E-02 rms(prec ) = 0.10733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 5.1275 1.9526 2.6183 2.3767 1.0840 1.0840 1.1919 1.0764 1.0764 0.8604 0.8604 0.5816 0.5816 0.4202 0.4202 0.6125 0.6125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20144.03003612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10988190 PAW double counting = 18897.46091865 -18752.99044742 entropy T*S EENTRO = 0.04986004 eigenvalues EBANDS = -2137.35801136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49290098 eV energy without entropy = -383.54276101 energy(sigma->0) = -383.50952099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.5210187E-03 (-0.6702103E-04) number of electron 184.0000045 magnetization augmentation part 6.1470414 magnetization Broyden mixing: rms(total) = 0.10524E-01 rms(broyden)= 0.10499E-01 rms(prec ) = 0.11424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 5.4584 2.5468 2.7072 2.4990 1.0704 1.0704 1.1144 1.1144 1.1507 0.8448 0.8448 0.6878 0.6878 0.5534 0.4202 0.4202 0.6172 0.6172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20144.71070879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11364496 PAW double counting = 18892.33228410 -18747.86058963 entropy T*S EENTRO = 0.04666935 eigenvalues EBANDS = -2136.67861330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49237996 eV energy without entropy = -383.53904930 energy(sigma->0) = -383.50793641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2250806E-02 (-0.8036724E-04) number of electron 184.0000045 magnetization augmentation part 6.1466835 magnetization Broyden mixing: rms(total) = 0.10634E-01 rms(broyden)= 0.10626E-01 rms(prec ) = 0.11282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 5.6002 2.9145 2.7072 2.4871 1.1912 1.0911 1.0911 1.0756 1.0756 0.7213 0.7213 0.8728 0.8728 0.6670 0.6670 0.4202 0.4202 0.5858 0.5858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20145.51987327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11870750 PAW double counting = 18894.00866809 -18749.53792485 entropy T*S EENTRO = 0.04485929 eigenvalues EBANDS = -2135.87400087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49463076 eV energy without entropy = -383.53949005 energy(sigma->0) = -383.50958386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1007257E-02 (-0.3189472E-04) number of electron 184.0000045 magnetization augmentation part 6.1467799 magnetization Broyden mixing: rms(total) = 0.98309E-02 rms(broyden)= 0.98266E-02 rms(prec ) = 0.10484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 5.7719 3.1665 2.7348 2.4706 0.9580 0.9580 1.0903 1.0903 1.1558 1.1558 1.1475 0.8599 0.8599 0.6243 0.6243 0.6884 0.6884 0.4202 0.4202 0.5512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20145.73117155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11747717 PAW double counting = 18893.87829156 -18749.40710980 entropy T*S EENTRO = 0.04365585 eigenvalues EBANDS = -2135.66171458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49563802 eV energy without entropy = -383.53929387 energy(sigma->0) = -383.51018997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) :-0.2651754E-02 (-0.1814369E-04) number of electron 184.0000045 magnetization augmentation part 6.1466093 magnetization Broyden mixing: rms(total) = 0.80072E-02 rms(broyden)= 0.80011E-02 rms(prec ) = 0.86017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 6.6295 3.6486 3.1110 2.2489 2.0508 1.1698 1.1698 1.1684 1.1684 1.1555 1.1555 0.8343 0.8343 0.6699 0.6699 0.7543 0.7543 0.7220 0.5634 0.4202 0.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20146.23189520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11723274 PAW double counting = 18895.96418582 -18751.49307219 entropy T*S EENTRO = 0.04227011 eigenvalues EBANDS = -2135.16194440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49828977 eV energy without entropy = -383.54055989 energy(sigma->0) = -383.51237981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) :-0.7720351E-02 (-0.2039487E-03) number of electron 184.0000045 magnetization augmentation part 6.1465531 magnetization Broyden mixing: rms(total) = 0.62282E-02 rms(broyden)= 0.62174E-02 rms(prec ) = 0.65704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 6.6697 3.7169 3.0888 2.2683 1.9935 1.2293 1.2293 1.1469 1.1469 1.1420 1.1420 0.6737 0.6737 0.8299 0.8299 0.7337 0.7337 0.7351 0.4202 0.4202 0.5643 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20147.32412266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10675107 PAW double counting = 18902.49437262 -18758.02300249 entropy T*S EENTRO = 0.03912246 eigenvalues EBANDS = -2134.06406446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50601012 eV energy without entropy = -383.54513258 energy(sigma->0) = -383.51905094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2865514E-03 (-0.1058754E-03) number of electron 184.0000045 magnetization augmentation part 6.1464290 magnetization Broyden mixing: rms(total) = 0.75451E-02 rms(broyden)= 0.75435E-02 rms(prec ) = 0.79616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 6.6669 3.7986 3.0709 2.2695 1.9972 1.2735 1.2735 1.1630 1.1630 1.0979 1.0979 0.8337 0.8337 0.6765 0.6765 0.7370 0.7370 0.7288 0.5642 0.4202 0.4202 0.2398 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20147.34509297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10672212 PAW double counting = 18902.20621148 -18757.73476565 entropy T*S EENTRO = 0.03885868 eigenvalues EBANDS = -2134.04316368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50629668 eV energy without entropy = -383.54515536 energy(sigma->0) = -383.51924957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4169866E-04 (-0.4051833E-05) number of electron 184.0000045 magnetization augmentation part 6.1464477 magnetization Broyden mixing: rms(total) = 0.81325E-02 rms(broyden)= 0.81324E-02 rms(prec ) = 0.85438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 6.7216 3.7479 3.0564 2.2556 1.9283 1.3501 1.3501 1.0832 1.0832 1.1284 1.1284 0.6809 0.6809 0.8282 0.8282 0.7610 0.7278 0.7278 0.5633 0.4202 0.4202 0.4831 0.2270 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20147.34801265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10672492 PAW double counting = 18902.19477286 -18757.72330334 entropy T*S EENTRO = 0.03879980 eigenvalues EBANDS = -2134.04025331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50633837 eV energy without entropy = -383.54513817 energy(sigma->0) = -383.51927164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3441463E-03 (-0.2110559E-05) number of electron 184.0000045 magnetization augmentation part 6.1464210 magnetization Broyden mixing: rms(total) = 0.97927E-02 rms(broyden)= 0.97922E-02 rms(prec ) = 0.10205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 7.0251 3.1451 3.2947 2.3622 2.1299 1.1039 1.2590 1.2590 1.2219 1.2219 0.9137 0.9137 0.8922 0.8922 0.7010 0.7010 0.7938 0.7938 0.7593 0.7593 0.7149 0.4202 0.4202 0.5627 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20147.38230497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10631253 PAW double counting = 18902.23863427 -18757.76721402 entropy T*S EENTRO = 0.03887147 eigenvalues EBANDS = -2134.00591514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50668252 eV energy without entropy = -383.54555399 energy(sigma->0) = -383.51963968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1652704E-02 (-0.1036886E-03) number of electron 184.0000045 magnetization augmentation part 6.1461372 magnetization Broyden mixing: rms(total) = 0.16403E-01 rms(broyden)= 0.16399E-01 rms(prec ) = 0.16763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 7.1325 3.3915 2.4043 2.3255 2.3255 1.7365 1.2376 1.2376 1.2293 1.2293 0.9536 0.9536 0.9341 0.8945 0.8945 0.7686 0.7686 0.7024 0.7024 0.7015 0.7015 0.4202 0.4202 0.6577 0.5635 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20147.54326319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10545111 PAW double counting = 18906.26452430 -18761.79404350 entropy T*S EENTRO = 0.04155617 eigenvalues EBANDS = -2133.84749346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50833523 eV energy without entropy = -383.54989140 energy(sigma->0) = -383.52218728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2366517E-03 (-0.1182154E-03) number of electron 184.0000045 magnetization augmentation part 6.1461942 magnetization Broyden mixing: rms(total) = 0.16300E-01 rms(broyden)= 0.16297E-01 rms(prec ) = 0.16544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 7.1378 3.4301 2.3758 2.3099 2.3099 1.7810 1.2217 1.2217 1.2289 1.2289 1.0055 1.0055 0.9430 0.8773 0.8773 0.7029 0.7029 0.7165 0.7165 0.7186 0.7186 0.6528 0.5636 0.4202 0.4202 0.3702 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20147.56362995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10463397 PAW double counting = 18907.21653939 -18762.74570897 entropy T*S EENTRO = 0.04374472 eigenvalues EBANDS = -2133.82908438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50857188 eV energy without entropy = -383.55231660 energy(sigma->0) = -383.52315345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1022623E-03 (-0.2701308E-04) number of electron 184.0000045 magnetization augmentation part 6.1462372 magnetization Broyden mixing: rms(total) = 0.14194E-01 rms(broyden)= 0.14193E-01 rms(prec ) = 0.14416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 7.1400 3.4087 2.2730 2.3050 2.3050 1.8764 1.2067 1.2067 1.2312 1.2312 1.0134 1.0134 0.9483 0.8730 0.8730 0.6882 0.6882 0.7137 0.7137 0.7027 0.7027 0.6502 0.5640 0.4202 0.4202 0.1642 0.2789 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20147.57139743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10429827 PAW double counting = 18907.05439385 -18762.58346782 entropy T*S EENTRO = 0.04379668 eigenvalues EBANDS = -2133.82123103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50867414 eV energy without entropy = -383.55247082 energy(sigma->0) = -383.52327303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4660886E-05 (-0.4322242E-06) number of electron 184.0000045 magnetization augmentation part 6.1462372 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13791.02322775 -Hartree energ DENC = -20147.57135015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10430319 PAW double counting = 18907.04420679 -18762.57327824 entropy T*S EENTRO = 0.04380676 eigenvalues EBANDS = -2133.82130050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50867880 eV energy without entropy = -383.55248556 energy(sigma->0) = -383.52328105 -------------------------------------------------------------------------------------------------------- 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 -57.5788 2 -57.4124 3 -57.9593 4 -57.6644 5 -57.5914 6 -58.0323 7 -93.0609 8 -93.5076 9 -93.0369 10 -92.7719 11 -92.7637 12 -93.2051 13 -93.5805 14 -93.1604 15 -92.8239 16 -92.8707 17 -79.3712 18 -79.7103 19 -80.4283 20 -80.2505 21 -79.5074 22 -79.8377 23 -80.5001 24 -80.2627 25 -71.9483 26 -72.2097 27 -72.2247 28 -71.9543 29 -72.3723 30 -72.2730 31 -41.6884 32 -41.5976 33 -43.3952 34 -41.2093 35 -41.1692 36 -41.2663 37 -41.7641 38 -41.7990 39 -41.7334 40 -44.7296 41 -44.6395 42 -39.7535 43 -39.7312 44 -39.6928 45 -39.7597 46 -39.7056 47 -39.7926 48 -42.9252 49 -42.8881 50 -42.8393 51 -43.0327 52 -41.7869 53 -41.6879 54 -43.5759 55 -41.3890 56 -41.3248 57 -41.4655 58 -41.8125 59 -41.8531 60 -41.8000 61 -44.8377 62 -44.7248 63 -39.9169 64 -39.8662 65 -39.8477 66 -39.8263 67 -39.7941 68 -39.8592 69 -43.0337 70 -43.0877 71 -43.0498 72 -42.9860 E-fermi : -5.1663 XC(G=0): -1.0980 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0597 2.00000 2 -24.9967 2.00000 3 -24.4894 2.00000 4 -24.4410 2.00000 5 -24.1698 2.00000 6 -24.0524 2.00000 7 -23.6615 2.00000 8 -23.5229 2.00000 9 -20.5804 2.00000 10 -20.4871 2.00000 11 -20.3934 2.00000 12 -20.3009 2.00000 13 -19.5839 2.00000 14 -19.5077 2.00000 15 -17.3019 2.00000 16 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0.031 -0.007 -3.069 1.328 -0.077 -0.159 0.039 -0.008 -0.017 0.004 0.103 -0.077 1.589 -0.000 -0.005 0.137 -0.003 0.005 0.200 -0.159 -0.000 1.586 0.002 -0.003 0.131 -0.002 -0.042 0.039 -0.005 0.002 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 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 5057.55297 3574.51663 5158.94099 595.37745 -448.43945 1359.83953 Hartree 7060.10348 5700.68049 7387.22237 497.68132 -376.21435 1318.81740 E(xc) -723.77478 -723.97777 -723.80973 0.28017 -0.29934 -0.11342 Local -14110.48402-11263.67533-14512.81492 -1085.53134 802.99455 -2680.92978 n-local -65.36893 -62.96843 -64.50153 -0.01288 -0.31047 -1.43703 augment 11.02049 10.17856 10.05834 -0.31934 1.47849 -0.02214 Kinetic 2746.44514 2741.21190 2720.82193 -7.51151 20.92090 4.00986 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.7429067 -11.2712095 -11.3198141 -0.0361195 0.1303248 0.1644131 in kB -2.0904688 -2.0064974 -2.0151499 -0.0064300 0.0232004 0.0292688 external PRESSURE = -2.0373720 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.995E-13 -.114E-12 0.306E-12 -.407E+02 0.601E+02 0.326E+02 0.112E-01 -.166E+00 -.192E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07934 10.58465 4.57844 0.034596 -0.002448 0.048610 7.63041 7.97170 3.85524 -0.014550 0.047579 -0.007285 3.72556 9.16079 3.10464 -0.009252 0.017730 -0.000277 19.73148 12.74367 7.60636 0.000308 -0.069260 -0.017518 16.83095 11.57665 7.62920 -0.017814 -0.007885 0.026026 18.23027 15.47945 7.59748 -0.019981 0.043721 0.002855 7.69462 9.83689 3.95212 -0.015289 -0.039447 0.020886 4.67627 10.75228 3.36937 0.049027 -0.077554 -0.026395 10.44067 10.82756 5.09741 0.003541 -0.048216 -0.000461 13.11916 9.53648 5.11404 -0.076777 0.018569 0.020831 10.87074 8.48525 6.96468 0.005152 0.016885 -0.022215 18.54718 11.45878 6.89499 0.032506 0.036792 -0.040837 19.65997 14.47114 6.92764 0.093119 0.123878 0.016170 19.45842 8.40751 6.84109 0.035796 0.031263 -0.045110 17.50648 6.38427 5.77769 -0.004087 -0.051385 -0.047822 17.35481 7.28678 8.70249 -0.075151 -0.055139 -0.142541 8.06624 10.48664 2.47849 -0.043484 0.038742 -0.050636 8.90056 10.23929 5.01002 -0.012321 0.016418 -0.003350 5.40529 11.26327 1.95043 -0.052125 0.071967 -0.076583 3.62322 11.97179 3.78765 -0.285297 0.008557 0.111048 18.48105 11.62038 5.24833 -0.056395 -0.088661 0.072395 19.15089 9.96874 7.26116 -0.008847 -0.049360 0.013272 19.56126 14.24685 5.27110 -0.054957 -0.049566 0.016817 21.08363 15.31519 7.16250 -0.074398 -0.098712 -0.041043 11.48556 9.57518 5.72778 0.006024 -0.039758 0.019625 9.98761 9.23497 8.24455 0.172626 0.038968 0.090655 13.78211 11.12742 5.21336 0.173154 -0.023124 -0.507344 18.09582 7.36578 7.10525 -0.000854 0.035775 0.127971 18.40573 7.66600 10.01074 0.020823 0.197415 0.023674 18.55150 5.12922 5.21263 -0.097408 -0.163690 0.216901 5.72704 10.01709 5.45817 0.020935 0.012731 -0.016932 6.31569 11.60314 4.93781 -0.002854 -0.023587 -0.013346 7.30533 10.90832 2.02292 0.054706 -0.054609 0.045438 7.47419 7.51145 4.84206 -0.005500 0.003405 0.003966 8.58140 7.59135 3.45420 0.012300 -0.020785 -0.010575 6.82633 7.63590 3.18286 0.001822 -0.016648 0.002466 2.93149 9.28995 2.35340 -0.009176 0.000100 -0.005711 3.25610 8.81116 4.03709 -0.008685 -0.008994 0.012968 4.39136 8.35981 2.75080 0.010227 -0.006495 -0.000727 4.84936 11.73609 1.30812 0.053124 -0.047060 0.061181 2.76392 11.71804 4.16994 0.213731 0.066963 -0.097445 10.93550 11.23281 3.75368 0.013109 0.006745 -0.022478 10.39882 12.00167 6.01292 -0.013083 0.033407 0.025853 13.83050 8.48004 5.89524 0.021338 -0.023918 0.022149 13.17466 9.19135 3.66274 0.014560 0.010241 -0.019357 9.92916 7.50294 6.35409 0.005668 -0.000171 0.003105 12.05648 7.79779 7.55101 -0.021460 0.013899 0.002295 9.04116 9.56105 8.07371 -0.086683 0.026449 -0.015159 10.46488 9.85282 8.90256 -0.070783 -0.079499 -0.087634 14.46609 11.42950 4.51277 -0.187269 -0.089413 0.197778 13.95906 11.57467 6.10174 0.049579 0.119704 0.286482 19.61314 12.77171 8.70236 0.005244 0.018491 0.024185 20.75438 12.37223 7.41256 -0.019391 -0.008156 0.008559 18.84747 12.46421 4.91596 0.045478 0.079610 -0.023522 16.82518 11.38473 8.71336 0.028003 0.001601 -0.014611 16.16913 10.83480 7.15598 0.015316 -0.005587 -0.011215 16.39254 12.57255 7.46110 0.008523 0.010336 -0.011201 18.20598 16.49117 7.16091 0.000783 -0.037138 0.001061 18.29769 15.58992 8.69241 0.008698 -0.008095 -0.025195 17.26458 14.99878 7.37843 0.010851 0.001784 -0.010273 19.78341 14.99931 4.70194 0.019803 0.040327 -0.025682 21.09396 16.00306 7.84357 -0.006561 0.039392 0.048329 19.80372 8.30635 5.38854 0.003475 0.009333 0.025750 20.63476 7.99415 7.66287 -0.030356 0.012449 -0.003261 16.25089 5.74773 6.27047 0.005355 0.011511 0.010091 17.26202 7.23839 4.58246 -0.001645 0.025403 0.004446 16.22945 8.26321 8.79833 0.003608 0.000715 0.017849 16.84961 5.89267 8.87323 0.016763 0.012326 0.018356 18.60184 8.64426 10.22275 -0.022656 -0.133126 -0.007758 19.21959 7.09106 10.20632 0.051500 -0.034913 0.022144 19.28294 5.34372 4.54508 0.133745 0.045520 -0.129881 18.83271 4.36057 5.82378 -0.049829 0.115699 -0.090809 ----------------------------------------------------------------------------------- total drift: 0.008231 -0.042116 -0.008227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5086788000 eV energy without entropy= -383.5524855583 energy(sigma->0) = -383.52328105 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 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 1.503 0.017 2.191 7 0.667 0.959 0.333 1.958 8 0.673 0.960 0.319 1.953 9 0.677 0.962 0.266 1.906 10 0.679 0.984 0.239 1.901 11 0.679 0.980 0.234 1.893 12 0.665 0.958 0.334 1.957 13 0.672 0.958 0.317 1.947 14 0.673 0.964 0.274 1.911 15 0.679 0.982 0.236 1.897 16 0.680 0.979 0.236 1.894 17 1.244 2.949 0.010 4.203 18 1.236 2.971 0.005 4.212 19 1.242 2.952 0.010 4.204 20 1.245 2.942 0.010 4.197 21 1.243 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.942 0.010 4.198 25 0.974 2.194 0.006 3.173 26 0.964 2.233 0.014 3.210 27 0.963 2.236 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.240 0.014 3.217 30 0.963 2.231 0.014 3.208 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 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 0.162 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 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.153 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 0.166 49 0.160 0.004 0.000 0.164 50 0.159 0.004 0.000 0.163 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.149 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 0.163 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 0.161 62 0.155 0.006 0.000 0.162 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 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.166 71 0.162 0.004 0.000 0.166 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.10 55.76 3.03 91.88 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 706.774 User time (sec): 628.772 System time (sec): 78.002 Elapsed time (sec): 707.835 Maximum memory used (kb): 1303372. Average memory used (kb): N/A Minor page faults: 392065 Major page faults: 0 Voluntary context switches: 12104