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 09:47:03 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 1.10 8 1.86 7 1.89 2 0.254 0.398 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- 53 1.10 52 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 0.506- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.257 0.492 0.263- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.537 0.224- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.50 18 1.65 25 1.74 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.618 0.573 0.460- 22 1.65 21 1.65 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 0.421 0.456- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.48 65 1.50 30 1.72 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.77 17 0.269 0.524 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.333- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.598 0.253- 41 0.96 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.639 0.499 0.485- 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- 9 1.74 10 1.74 11 1.75 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73 28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.77 29 0.613 0.383 0.667- 69 1.01 70 1.02 16 1.72 30 0.618 0.257 0.348- 72 1.01 71 1.02 15 1.72 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 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.227 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 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 0.96 42 0.365 0.562 0.250- 9 1.49 43 0.346 0.600 0.401- 9 1.50 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.423- 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 1.01 51 0.466 0.579 0.407- 27 1.02 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 0.541 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 0.780 0.579- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.801 0.523- 24 0.97 63 0.660 0.415 0.360- 14 1.49 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.50 66 0.575 0.362 0.306- 15 1.48 67 0.541 0.413 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.01 70 0.641 0.355 0.681- 29 1.02 71 0.643 0.267 0.302- 30 1.02 72 0.627 0.218 0.388- 30 1.01 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) 0.202777500 0.529210140 0.305049080 0.254234780 0.398497800 0.257079090 0.124080420 0.458096390 0.207028340 0.657745590 0.637375480 0.507090080 0.561015540 0.578761640 0.508985980 0.607599790 0.774280780 0.506190750 0.256562220 0.491616280 0.263279260 0.155903000 0.537419980 0.224463450 0.348071620 0.540960240 0.339921670 0.437247270 0.476820390 0.341066620 0.362448480 0.424464380 0.464005220 0.618348030 0.573046060 0.459966120 0.655355710 0.724027750 0.461749600 0.648736870 0.420700450 0.456348070 0.583578720 0.319435620 0.384876410 0.578371640 0.363989090 0.580274680 0.268733380 0.523582030 0.164753790 0.296852080 0.511781070 0.333332550 0.180066840 0.563191640 0.129660910 0.120696500 0.598493440 0.253281070 0.615980950 0.580926540 0.350358920 0.638571650 0.498576520 0.484562530 0.652492850 0.712199150 0.351242160 0.702636240 0.766349650 0.477330310 0.382936320 0.478906560 0.382076280 0.332957200 0.461510080 0.549623280 0.459800440 0.556078220 0.347151350 0.603253140 0.368521480 0.473800620 0.613413920 0.383473330 0.667495150 0.618133850 0.256522520 0.347654750 0.190996860 0.501087200 0.363714690 0.210666440 0.580144740 0.328684690 0.243566110 0.545187630 0.134756860 0.248982240 0.375312750 0.322849800 0.285949640 0.379139680 0.230359050 0.227437130 0.381544210 0.212245890 0.097689940 0.464744030 0.156919710 0.108379880 0.440749800 0.269195980 0.146170550 0.417889810 0.183475100 0.161535380 0.586897940 0.087288900 0.092352020 0.585620340 0.278032920 0.364732560 0.561837650 0.250246370 0.346474330 0.600141600 0.400970440 0.461053710 0.423613350 0.392998390 0.439170160 0.459619050 0.244348340 0.331081280 0.375109870 0.423311280 0.401948050 0.389804980 0.503376930 0.301231950 0.477706360 0.537894400 0.348511500 0.492643890 0.593183640 0.482260470 0.571280760 0.301232980 0.465622950 0.578757100 0.407150070 0.653950770 0.638981550 0.580306830 0.691817170 0.619002880 0.493973450 0.628331080 0.623076770 0.327899210 0.560714220 0.569391380 0.581257320 0.539024090 0.541499580 0.477416650 0.546304620 0.628529760 0.497346400 0.606759940 0.824688610 0.477296230 0.610050890 0.779606820 0.579028300 0.575450230 0.750214340 0.491929180 0.659754670 0.750023330 0.313235310 0.703010990 0.800525570 0.523367360 0.660202300 0.415494390 0.359674950 0.687821580 0.399687410 0.511208510 0.541557770 0.287824550 0.418207080 0.575382720 0.362207880 0.305632760 0.540759400 0.412518200 0.586759210 0.561954150 0.294243350 0.591437370 0.619904860 0.432117370 0.681256860 0.640620410 0.354719390 0.680647190 0.642504460 0.267262070 0.302451310 0.627385840 0.218040510 0.387542290 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) 0.20277750 0.52921014 0.30504908 0.25423478 0.39849780 0.25707909 0.12408042 0.45809639 0.20702834 0.65774559 0.63737548 0.50709008 0.56101554 0.57876164 0.50898598 0.60759979 0.77428078 0.50619075 0.25656222 0.49161628 0.26327926 0.15590300 0.53741998 0.22446345 0.34807162 0.54096024 0.33992167 0.43724727 0.47682039 0.34106662 0.36244848 0.42446438 0.46400522 0.61834803 0.57304606 0.45996612 0.65535571 0.72402775 0.46174960 0.64873687 0.42070045 0.45634807 0.58357872 0.31943562 0.38487641 0.57837164 0.36398909 0.58027468 0.26873338 0.52358203 0.16475379 0.29685208 0.51178107 0.33333255 0.18006684 0.56319164 0.12966091 0.12069650 0.59849344 0.25328107 0.61598095 0.58092654 0.35035892 0.63857165 0.49857652 0.48456253 0.65249285 0.71219915 0.35124216 0.70263624 0.76634965 0.47733031 0.38293632 0.47890656 0.38207628 0.33295720 0.46151008 0.54962328 0.45980044 0.55607822 0.34715135 0.60325314 0.36852148 0.47380062 0.61341392 0.38347333 0.66749515 0.61813385 0.25652252 0.34765475 0.19099686 0.50108720 0.36371469 0.21066644 0.58014474 0.32868469 0.24356611 0.54518763 0.13475686 0.24898224 0.37531275 0.32284980 0.28594964 0.37913968 0.23035905 0.22743713 0.38154421 0.21224589 0.09768994 0.46474403 0.15691971 0.10837988 0.44074980 0.26919598 0.14617055 0.41788981 0.18347510 0.16153538 0.58689794 0.08728890 0.09235202 0.58562034 0.27803292 0.36473256 0.56183765 0.25024637 0.34647433 0.60014160 0.40097044 0.46105371 0.42361335 0.39299839 0.43917016 0.45961905 0.24434834 0.33108128 0.37510987 0.42331128 0.40194805 0.38980498 0.50337693 0.30123195 0.47770636 0.53789440 0.34851150 0.49264389 0.59318364 0.48226047 0.57128076 0.30123298 0.46562295 0.57875710 0.40715007 0.65395077 0.63898155 0.58030683 0.69181717 0.61900288 0.49397345 0.62833108 0.62307677 0.32789921 0.56071422 0.56939138 0.58125732 0.53902409 0.54149958 0.47741665 0.54630462 0.62852976 0.49734640 0.60675994 0.82468861 0.47729623 0.61005089 0.77960682 0.57902830 0.57545023 0.75021434 0.49192918 0.65975467 0.75002333 0.31323531 0.70301099 0.80052557 0.52336736 0.66020230 0.41549439 0.35967495 0.68782158 0.39968741 0.51120851 0.54155777 0.28782455 0.41820708 0.57538272 0.36220788 0.30563276 0.54075940 0.41251820 0.58675921 0.56195415 0.29424335 0.59143737 0.61990486 0.43211737 0.68125686 0.64062041 0.35471939 0.68064719 0.64250446 0.26726207 0.30245131 0.62738584 0.21804051 0.38754229 position of ions in cartesian coordinates (Angst): 6.08332500 10.58420280 4.57573620 7.62704340 7.96995600 3.85618635 3.72241260 9.16192780 3.10542510 19.73236770 12.74750960 7.60635120 16.83046620 11.57523280 7.63478970 18.22799370 15.48561560 7.59286125 7.69686660 9.83232560 3.94918890 4.67709000 10.74839960 3.36695175 10.44214860 10.81920480 5.09882505 13.11741810 9.53640780 5.11599930 10.87345440 8.48928760 6.96007830 18.55044090 11.46092120 6.89949180 19.66067130 14.48055500 6.92624400 19.46210610 8.41400900 6.84522105 17.50736160 6.38871240 5.77314615 17.35114920 7.27978180 8.70412020 8.06200140 10.47164060 2.47130685 8.90556240 10.23562140 4.99998825 5.40200520 11.26383280 1.94491365 3.62089500 11.96986880 3.79921605 18.47942850 11.61853080 5.25538380 19.15714950 9.97153040 7.26843795 19.57478550 14.24398300 5.26863240 21.07908720 15.32699300 7.15995465 11.48808960 9.57813120 5.73114420 9.98871600 9.23020160 8.24434920 13.79401320 11.12156440 5.20727025 18.09759420 7.37042960 7.10700930 18.40241760 7.66946660 10.01242725 18.54401550 5.13045040 5.21482125 5.72990580 10.02174400 5.45572035 6.31999320 11.60289480 4.93027035 7.30698330 10.90375260 2.02135290 7.46946720 7.50625500 4.84274700 8.57848920 7.58279360 3.45538575 6.82311390 7.63088420 3.18368835 2.93069820 9.29488060 2.35379565 3.25139640 8.81499600 4.03793970 4.38511650 8.35779620 2.75212650 4.84606140 11.73795880 1.30933350 2.77056060 11.71240680 4.17049380 10.94197680 11.23675300 3.75369555 10.39422990 12.00283200 6.01455660 13.83161130 8.47226700 5.89497585 13.17510480 9.19238100 3.66522510 9.93243840 7.50219740 6.34966920 12.05844150 7.79609960 7.55065395 9.03695850 9.55412720 8.06841600 10.45534500 9.85287780 8.89775460 14.46781410 11.42561520 4.51849470 13.96868850 11.57514200 6.10725105 19.61852310 12.77963100 8.70460245 20.75451510 12.38005760 7.40960175 18.84993240 12.46153540 4.91848815 16.82142660 11.38782760 8.71885980 16.17072270 10.82999160 7.16124975 16.38913860 12.57059520 7.46019600 18.20279820 16.49377220 7.15944345 18.30152670 15.59213640 8.68542450 17.26350690 15.00428680 7.37893770 19.79264010 15.00046660 4.69852965 21.09032970 16.01051140 7.85051040 19.80606900 8.30988780 5.39512425 20.63464740 7.99374820 7.66812765 16.24673310 5.75649100 6.27310620 17.26148160 7.24415760 4.58449140 16.22278200 8.25036400 8.80138815 16.85862450 5.88486700 8.87156055 18.59714580 8.64234740 10.21885290 19.21861230 7.09438780 10.20970785 19.27513380 5.34524140 4.53676965 18.82157520 4.36081020 5.81313435 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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 2384 Maximum index for augmentation-charges 1418 (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) : 0.1447835E+04 (-0.4419350E+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 = 13788.13362126 -Hartree energ DENC = -19306.25243978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72943492 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01858338 eigenvalues EBANDS = -1103.64422795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.83492401 eV energy without entropy = 1447.81634063 energy(sigma->0) = 1447.82872955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220090E+04 (-0.1143023E+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 = 13788.13362126 -Hartree energ DENC = -19306.25243978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72943492 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01657768 eigenvalues EBANDS = -2323.73234863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.74479763 eV energy without entropy = 227.72821995 energy(sigma->0) = 227.73927173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5907312E+03 (-0.5873407E+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 = 13788.13362126 -Hartree energ DENC = -19306.25243978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72943492 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02727451 eigenvalues EBANDS = -2914.47425539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.98641230 eV energy without entropy = -363.01368681 energy(sigma->0) = -362.99550381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7053808E+02 (-0.7027228E+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 = 13788.13362126 -Hartree energ DENC = -19306.25243978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72943492 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03894506 eigenvalues EBANDS = -2985.02400710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52449346 eV energy without entropy = -433.56343852 energy(sigma->0) = -433.53747514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1582435E+01 (-0.1580054E+01) number of electron 184.0000049 magnetization augmentation part 8.2904381 magnetization Broyden mixing: rms(total) = 0.42628E+01 rms(broyden)= 0.42603E+01 rms(prec ) = 0.44230E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -19306.25243978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72943492 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03896266 eigenvalues EBANDS = -2986.60645974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10692850 eV energy without entropy = -435.14589116 energy(sigma->0) = -435.11991605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4601993E+02 (-0.1482504E+02) number of electron 184.0000037 magnetization augmentation part 6.3964870 magnetization Broyden mixing: rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01 rms(prec ) = 0.21202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -19735.13546707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.06086173 PAW double counting = 10124.60872947 -9979.11923261 entropy T*S EENTRO = 0.04968022 eigenvalues EBANDS = -2531.92689262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08699401 eV energy without entropy = -389.13667423 energy(sigma->0) = -389.10355408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3464117E+01 (-0.1351779E+01) number of electron 184.0000034 magnetization augmentation part 6.1018936 magnetization Broyden mixing: rms(total) = 0.10407E+01 rms(broyden)= 0.10405E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 1.2848 1.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -19877.82276659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.28640539 PAW double counting = 15025.03540898 -14880.26751096 entropy T*S EENTRO = 0.02957190 eigenvalues EBANDS = -2393.25931224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62287667 eV energy without entropy = -385.65244856 energy(sigma->0) = -385.63273396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1468601E+01 (-0.2287700E+00) number of electron 184.0000035 magnetization augmentation part 6.1981434 magnetization Broyden mixing: rms(total) = 0.43641E+00 rms(broyden)= 0.43634E+00 rms(prec ) = 0.45585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.2687 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -19950.44866098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24835754 PAW double counting = 17221.33519280 -17076.77549688 entropy T*S EENTRO = 0.03455410 eigenvalues EBANDS = -2322.92354903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15427559 eV energy without entropy = -384.18882969 energy(sigma->0) = -384.16579362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5506489E+00 (-0.1623761E+00) number of electron 184.0000035 magnetization augmentation part 6.1717742 magnetization Broyden mixing: rms(total) = 0.12611E+00 rms(broyden)= 0.12598E+00 rms(prec ) = 0.14437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 2.2942 1.0974 0.9419 0.9419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20033.12164271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45570330 PAW double counting = 18913.87149361 -18769.62024471 entropy T*S EENTRO = 0.01564585 eigenvalues EBANDS = -2243.57990883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60362664 eV energy without entropy = -383.61927249 energy(sigma->0) = -383.60884192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7873619E-01 (-0.1520474E-01) number of electron 184.0000035 magnetization augmentation part 6.1619373 magnetization Broyden mixing: rms(total) = 0.10450E+00 rms(broyden)= 0.10445E+00 rms(prec ) = 0.12201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 2.2478 1.2216 0.9161 1.0030 1.0030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20050.65310918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92713736 PAW double counting = 18985.33121522 -18841.05219549 entropy T*S EENTRO = 0.03971405 eigenvalues EBANDS = -2226.49297927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52489045 eV energy without entropy = -383.56460450 energy(sigma->0) = -383.53812847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1761528E-01 (-0.4892398E-01) number of electron 184.0000035 magnetization augmentation part 6.1618065 magnetization Broyden mixing: rms(total) = 0.75603E-01 rms(broyden)= 0.75456E-01 rms(prec ) = 0.90328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1755 2.2817 1.2708 0.9456 0.9456 0.8046 0.8046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20063.51152143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13080931 PAW double counting = 18974.66289613 -18830.33122849 entropy T*S EENTRO = 0.03307126 eigenvalues EBANDS = -2213.86662881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50727518 eV energy without entropy = -383.54034644 energy(sigma->0) = -383.51829893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2475203E-01 (-0.3958469E-02) number of electron 184.0000035 magnetization augmentation part 6.1596112 magnetization Broyden mixing: rms(total) = 0.73377E-01 rms(broyden)= 0.73315E-01 rms(prec ) = 0.87487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 2.1003 1.7924 1.0705 1.0705 0.7426 0.7406 0.7406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20072.99355641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34967743 PAW double counting = 18999.38474648 -18855.03667772 entropy T*S EENTRO = 0.04388224 eigenvalues EBANDS = -2204.60592203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48252315 eV energy without entropy = -383.52640539 energy(sigma->0) = -383.49715056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1626780E-01 (-0.8930670E-02) number of electron 184.0000035 magnetization augmentation part 6.1547811 magnetization Broyden mixing: rms(total) = 0.55304E-01 rms(broyden)= 0.55125E-01 rms(prec ) = 0.67789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2052 2.2110 2.2110 1.1413 1.1413 0.9454 0.7621 0.7621 0.4672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20084.55894079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53520558 PAW double counting = 18974.44286823 -18830.05974256 entropy T*S EENTRO = 0.04721598 eigenvalues EBANDS = -2193.24818865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46625535 eV energy without entropy = -383.51347133 energy(sigma->0) = -383.48199401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5121169E-02 (-0.1023464E-01) number of electron 184.0000035 magnetization augmentation part 6.1534015 magnetization Broyden mixing: rms(total) = 0.80055E-01 rms(broyden)= 0.79839E-01 rms(prec ) = 0.91424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1815 2.4224 2.4224 1.1109 1.1109 0.9280 0.9280 0.6661 0.6661 0.3787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20098.77512056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76293525 PAW double counting = 18961.21475772 -18816.79700234 entropy T*S EENTRO = 0.05318649 eigenvalues EBANDS = -2179.29521760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46113418 eV energy without entropy = -383.51432067 energy(sigma->0) = -383.47886301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.8594851E-02 (-0.1148780E-01) number of electron 184.0000035 magnetization augmentation part 6.1546159 magnetization Broyden mixing: rms(total) = 0.39863E-01 rms(broyden)= 0.39480E-01 rms(prec ) = 0.48474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 2.6180 2.6180 1.1245 1.1245 0.9587 0.9587 0.6781 0.6781 0.4398 0.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20107.32007411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89604163 PAW double counting = 18958.46888035 -18814.03603697 entropy T*S EENTRO = 0.05107762 eigenvalues EBANDS = -2170.88775472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45253933 eV energy without entropy = -383.50361695 energy(sigma->0) = -383.46956521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6550098E-03 (-0.7679085E-03) number of electron 184.0000035 magnetization augmentation part 6.1530387 magnetization Broyden mixing: rms(total) = 0.16161E-01 rms(broyden)= 0.16115E-01 rms(prec ) = 0.23776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 3.0027 2.6148 1.1097 1.1097 1.0048 0.9578 0.9578 0.6723 0.6723 0.4481 0.4481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20115.40958719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00065504 PAW double counting = 18947.02735955 -18802.58230388 entropy T*S EENTRO = 0.04984160 eigenvalues EBANDS = -2162.91448631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45319434 eV energy without entropy = -383.50303594 energy(sigma->0) = -383.46980821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7163086E-02 (-0.1064344E-02) number of electron 184.0000035 magnetization augmentation part 6.1512873 magnetization Broyden mixing: rms(total) = 0.25952E-01 rms(broyden)= 0.25882E-01 rms(prec ) = 0.30947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 3.1617 2.5776 1.1211 1.1211 1.0881 1.0881 0.9084 0.7084 0.7084 0.5179 0.4963 0.4963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20123.63526495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08093359 PAW double counting = 18928.15337941 -18783.69811664 entropy T*S EENTRO = 0.04895204 eigenvalues EBANDS = -2154.78556772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46035743 eV energy without entropy = -383.50930947 energy(sigma->0) = -383.47667477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3535364E-02 (-0.4049386E-03) number of electron 184.0000035 magnetization augmentation part 6.1513864 magnetization Broyden mixing: rms(total) = 0.21710E-01 rms(broyden)= 0.21682E-01 rms(prec ) = 0.26116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 3.8622 2.4865 1.4506 1.1695 1.0847 1.0847 0.6802 0.6802 0.7720 0.7720 0.6504 0.4791 0.4791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20126.18397421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09891424 PAW double counting = 18925.30620619 -18780.84850802 entropy T*S EENTRO = 0.05015418 eigenvalues EBANDS = -2152.26201204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46389279 eV energy without entropy = -383.51404697 energy(sigma->0) = -383.48061085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9909760E-02 (-0.4791696E-03) number of electron 184.0000035 magnetization augmentation part 6.1504715 magnetization Broyden mixing: rms(total) = 0.13589E-01 rms(broyden)= 0.13549E-01 rms(prec ) = 0.15989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2085 3.9753 2.4741 1.7980 1.2361 0.9822 0.9822 0.9796 0.9796 0.6709 0.6709 0.7478 0.4771 0.4771 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20134.39117143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16555504 PAW double counting = 18918.97173202 -18774.51100068 entropy T*S EENTRO = 0.04905887 eigenvalues EBANDS = -2144.13330323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47380255 eV energy without entropy = -383.52286142 energy(sigma->0) = -383.49015551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5654353E-02 (-0.1076276E-03) number of electron 184.0000035 magnetization augmentation part 6.1508416 magnetization Broyden mixing: rms(total) = 0.65182E-02 rms(broyden)= 0.64649E-02 rms(prec ) = 0.85836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 4.5381 2.4805 1.9183 1.9183 1.1043 1.1043 0.9870 0.9870 0.6721 0.6721 0.7818 0.7818 0.4721 0.4721 0.4630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20136.62437954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17145533 PAW double counting = 18919.38898349 -18774.92858406 entropy T*S EENTRO = 0.04914197 eigenvalues EBANDS = -2141.91140094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47945690 eV energy without entropy = -383.52859887 energy(sigma->0) = -383.49583756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1087456E-01 (-0.1007799E-03) number of electron 184.0000035 magnetization augmentation part 6.1511077 magnetization Broyden mixing: rms(total) = 0.67537E-02 rms(broyden)= 0.67418E-02 rms(prec ) = 0.79834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 5.6388 2.6603 2.3460 1.4329 0.6711 0.6711 1.0461 1.0461 1.0742 1.0742 0.8371 0.8371 0.8099 0.4739 0.4739 0.4667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20140.46647936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17121519 PAW double counting = 18920.50650353 -18776.04393976 entropy T*S EENTRO = 0.04956346 eigenvalues EBANDS = -2138.08252138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49033147 eV energy without entropy = -383.53989492 energy(sigma->0) = -383.50685262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3505218E-02 (-0.4046032E-04) number of electron 184.0000035 magnetization augmentation part 6.1508923 magnetization Broyden mixing: rms(total) = 0.32803E-02 rms(broyden)= 0.32715E-02 rms(prec ) = 0.40059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 6.0286 2.7646 2.4290 1.3441 1.3441 1.0826 1.0577 1.0577 0.8476 0.8476 0.6715 0.6715 0.7434 0.7434 0.4739 0.4739 0.4664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20142.20377411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17869168 PAW double counting = 18919.20573493 -18774.74274812 entropy T*S EENTRO = 0.04934716 eigenvalues EBANDS = -2136.35641509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49383668 eV energy without entropy = -383.54318384 energy(sigma->0) = -383.51028574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2809894E-02 (-0.1320900E-04) number of electron 184.0000035 magnetization augmentation part 6.1506550 magnetization Broyden mixing: rms(total) = 0.22678E-02 rms(broyden)= 0.22662E-02 rms(prec ) = 0.29067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 6.6835 2.9937 2.3722 1.4875 1.3200 1.3200 1.0300 1.0300 0.6722 0.6722 0.9250 0.9250 0.9159 0.7941 0.7941 0.4739 0.4739 0.4663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20142.76576172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17818724 PAW double counting = 18920.94442683 -18776.48175584 entropy T*S EENTRO = 0.04932522 eigenvalues EBANDS = -2135.79639516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49664658 eV energy without entropy = -383.54597180 energy(sigma->0) = -383.51308832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3151770E-02 (-0.1218948E-04) number of electron 184.0000035 magnetization augmentation part 6.1507442 magnetization Broyden mixing: rms(total) = 0.38038E-02 rms(broyden)= 0.37989E-02 rms(prec ) = 0.43223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 7.1787 3.3141 2.2844 1.7746 1.7746 1.2171 1.0850 1.0850 0.6715 0.6715 0.8761 0.8761 0.9056 0.9056 0.7549 0.7549 0.4740 0.4740 0.4656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.36359573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17407784 PAW double counting = 18922.48866787 -18778.02526300 entropy T*S EENTRO = 0.04946079 eigenvalues EBANDS = -2135.19847298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49979835 eV energy without entropy = -383.54925914 energy(sigma->0) = -383.51628528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2501548E-02 (-0.1609173E-04) number of electron 184.0000035 magnetization augmentation part 6.1505232 magnetization Broyden mixing: rms(total) = 0.15458E-02 rms(broyden)= 0.15225E-02 rms(prec ) = 0.18329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 7.7245 3.8801 2.5038 2.5038 1.3806 1.3806 0.6717 0.6717 0.8905 0.8905 1.0772 1.0772 0.9178 0.9178 0.9566 0.7271 0.7271 0.4742 0.4742 0.4654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.66786964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17104430 PAW double counting = 18923.35466316 -18778.89141481 entropy T*S EENTRO = 0.04933544 eigenvalues EBANDS = -2134.89338520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50229989 eV energy without entropy = -383.55163534 energy(sigma->0) = -383.51874504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1489283E-02 (-0.1064763E-04) number of electron 184.0000035 magnetization augmentation part 6.1504175 magnetization Broyden mixing: rms(total) = 0.24127E-02 rms(broyden)= 0.24091E-02 rms(prec ) = 0.26716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 7.8499 4.1548 2.4706 2.4706 1.5518 1.5518 1.0815 1.0815 0.6715 0.6715 0.8755 0.8755 1.0070 1.0070 0.8705 0.7171 0.7171 0.7312 0.4741 0.4741 0.4654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.77370422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16795550 PAW double counting = 18923.61120090 -18779.14777608 entropy T*S EENTRO = 0.04941114 eigenvalues EBANDS = -2134.78620327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50378918 eV energy without entropy = -383.55320031 energy(sigma->0) = -383.52025956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.3451131E-03 (-0.1475788E-05) number of electron 184.0000035 magnetization augmentation part 6.1504578 magnetization Broyden mixing: rms(total) = 0.14698E-02 rms(broyden)= 0.14685E-02 rms(prec ) = 0.16074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 7.9870 4.4575 2.4648 2.4648 1.6526 1.6526 1.2052 1.2052 0.6716 0.6716 0.8454 0.8454 0.9943 0.9943 0.9290 0.8275 0.8275 0.7355 0.7355 0.4741 0.4741 0.4655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.80333453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16710393 PAW double counting = 18923.25102221 -18778.78772293 entropy T*S EENTRO = 0.04942201 eigenvalues EBANDS = -2134.75595185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50413429 eV energy without entropy = -383.55355630 energy(sigma->0) = -383.52060829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3311401E-03 (-0.1231196E-05) number of electron 184.0000035 magnetization augmentation part 6.1504945 magnetization Broyden mixing: rms(total) = 0.56329E-03 rms(broyden)= 0.55705E-03 rms(prec ) = 0.62926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5831 8.2752 5.0635 2.5915 2.5915 2.1170 1.4564 1.4564 0.6716 0.6716 0.8684 0.8684 1.1392 1.1392 1.0207 1.0207 1.0178 0.7426 0.7426 0.7720 0.7720 0.4741 0.4741 0.4655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.82133711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16633910 PAW double counting = 18922.83834682 -18778.37510857 entropy T*S EENTRO = 0.04939781 eigenvalues EBANDS = -2134.73743034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50446543 eV energy without entropy = -383.55386324 energy(sigma->0) = -383.52093137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2004924E-03 (-0.1336206E-05) number of electron 184.0000035 magnetization augmentation part 6.1505445 magnetization Broyden mixing: rms(total) = 0.65465E-03 rms(broyden)= 0.65140E-03 rms(prec ) = 0.72653E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5492 8.2962 5.0764 2.5377 2.5377 2.2578 1.3697 1.3697 1.1776 1.1776 1.1028 1.1028 0.6716 0.6716 0.8659 0.8659 0.9839 0.7828 0.7828 0.7420 0.7420 0.4741 0.4741 0.4654 0.6534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.84837185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16613023 PAW double counting = 18922.86716959 -18778.40388756 entropy T*S EENTRO = 0.04936386 eigenvalues EBANDS = -2134.71039705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50466592 eV energy without entropy = -383.55402978 energy(sigma->0) = -383.52112054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5558809E-04 (-0.2480151E-06) number of electron 184.0000035 magnetization augmentation part 6.1505311 magnetization Broyden mixing: rms(total) = 0.32456E-03 rms(broyden)= 0.32423E-03 rms(prec ) = 0.37346E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6075 8.5749 5.5438 2.9837 2.6824 2.0601 1.4460 1.4460 1.4885 1.2985 1.2985 0.6716 0.6716 1.0636 1.0636 0.8698 0.8698 0.8707 0.8163 0.8163 0.7571 0.7571 0.4741 0.4741 0.4654 0.7246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.85386722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16617737 PAW double counting = 18922.99857128 -18778.53537351 entropy T*S EENTRO = 0.04938547 eigenvalues EBANDS = -2134.70494176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50472151 eV energy without entropy = -383.55410698 energy(sigma->0) = -383.52118333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8871588E-04 (-0.2757748E-06) number of electron 184.0000035 magnetization augmentation part 6.1505271 magnetization Broyden mixing: rms(total) = 0.32050E-03 rms(broyden)= 0.32040E-03 rms(prec ) = 0.36329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6110 8.5439 5.7281 2.9408 2.4968 2.2069 2.2069 1.4407 1.4407 1.1696 1.1696 1.1002 1.1002 0.6716 0.6716 0.8695 0.8695 1.1273 0.8006 0.8006 0.8681 0.7471 0.7471 0.7540 0.4741 0.4741 0.4654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.86079079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16596665 PAW double counting = 18922.89603864 -18778.43284256 entropy T*S EENTRO = 0.04938970 eigenvalues EBANDS = -2134.69789873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50481023 eV energy without entropy = -383.55419993 energy(sigma->0) = -383.52127346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3274659E-04 (-0.1372789E-06) number of electron 184.0000035 magnetization augmentation part 6.1505071 magnetization Broyden mixing: rms(total) = 0.19765E-03 rms(broyden)= 0.19546E-03 rms(prec ) = 0.22070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6292 8.5966 5.9840 3.2697 2.3703 2.2722 2.2722 1.6360 1.3989 1.3989 1.2319 1.2319 0.6716 0.6716 0.8680 0.8680 1.1146 1.1146 0.4741 0.4741 0.4654 0.8725 0.8725 0.7779 0.7779 0.7790 0.7790 0.7463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.87177296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16616501 PAW double counting = 18923.12722564 -18778.66403685 entropy T*S EENTRO = 0.04938874 eigenvalues EBANDS = -2134.68713940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50484297 eV energy without entropy = -383.55423171 energy(sigma->0) = -383.52130588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2372233E-04 (-0.8511782E-07) number of electron 184.0000035 magnetization augmentation part 6.1505072 magnetization Broyden mixing: rms(total) = 0.16922E-03 rms(broyden)= 0.16908E-03 rms(prec ) = 0.19133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6519 8.7522 6.2780 3.7618 2.4686 2.4686 2.1591 1.6079 1.6079 1.3162 1.3162 1.2975 0.6716 0.6716 0.8681 0.8681 1.0913 1.0913 0.9774 0.9774 0.4741 0.4741 0.4654 0.7807 0.7807 0.7376 0.7376 0.8110 0.7404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.87834658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16622198 PAW double counting = 18923.05555461 -18778.59234550 entropy T*S EENTRO = 0.04938405 eigenvalues EBANDS = -2134.68066212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50486670 eV energy without entropy = -383.55425075 energy(sigma->0) = -383.52132805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1075999E-04 (-0.4960375E-07) number of electron 184.0000035 magnetization augmentation part 6.1505156 magnetization Broyden mixing: rms(total) = 0.10387E-03 rms(broyden)= 0.10367E-03 rms(prec ) = 0.11307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6390 8.7683 6.4612 4.0315 2.5252 2.5252 1.6284 1.6284 1.5409 1.5409 1.3638 1.3638 0.6716 0.6716 0.9876 0.9876 0.8678 0.8678 1.0130 1.0130 0.4741 0.4741 0.4654 0.9109 0.9109 0.7786 0.7786 0.7764 0.7764 0.7290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.88058554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16616048 PAW double counting = 18922.98434800 -18778.52111449 entropy T*S EENTRO = 0.04938227 eigenvalues EBANDS = -2134.67839505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50487746 eV energy without entropy = -383.55425973 energy(sigma->0) = -383.52133821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3805126E-05 (-0.1827611E-07) number of electron 184.0000035 magnetization augmentation part 6.1505156 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.13362126 -Hartree energ DENC = -20143.88188077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16618617 PAW double counting = 18922.94558664 -18778.48235905 entropy T*S EENTRO = 0.04938298 eigenvalues EBANDS = -2134.67712409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50488126 eV energy without entropy = -383.55426424 energy(sigma->0) = -383.52134226 -------------------------------------------------------------------------------------------------------- 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 -57.5820 2 -57.4233 3 -57.9766 4 -57.6577 5 -57.5858 6 -58.0363 7 -93.0718 8 -93.5284 9 -93.0594 10 -92.8021 11 -92.7826 12 -93.1986 13 -93.5849 14 -93.1341 15 -92.8350 16 -92.8118 17 -79.3862 18 -79.7472 19 -80.4338 20 -80.2328 21 -79.5190 22 -79.8221 23 -80.4962 24 -80.2917 25 -72.0075 26 -72.2294 27 -72.2732 28 -71.9360 29 -72.1681 30 -72.3664 31 -41.7084 32 -41.6118 33 -43.4437 34 -41.2082 35 -41.1607 36 -41.2698 37 -41.7885 38 -41.8176 39 -41.7470 40 -44.7787 41 -44.7540 42 -39.7257 43 -39.6925 44 -39.6833 45 -39.7667 46 -39.7046 47 -39.7712 48 -42.8905 49 -42.9544 50 -43.0140 51 -42.9294 52 -41.7591 53 -41.6886 54 -43.5578 55 -41.3790 56 -41.3047 57 -41.4414 58 -41.8549 59 -41.8839 60 -41.8196 61 -44.7963 62 -44.7019 63 -39.9205 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 5055.41759 3573.97011 5158.73324 600.12240 -448.51008 1356.68914 Hartree 7056.44407 5698.50548 7388.93994 500.20209 -375.47351 1316.12898 E(xc) -723.85077 -724.04409 -723.86282 0.27891 -0.29493 -0.12270 Local -14104.50002-11260.09132-14514.84171 -1092.70598 801.74533 -2675.20698 n-local -65.58061 -63.05431 -64.95036 0.04665 -0.32114 -1.30589 augment 11.03251 10.18296 10.10346 -0.31396 1.48253 -0.03027 Kinetic 2747.06409 2740.88948 2721.81491 -7.47352 20.82094 3.92145 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2103940 -10.8789561 -11.3006068 0.1565843 -0.5508640 0.0737296 in kB -1.9956710 -1.9366685 -2.0117307 0.0278751 -0.0980646 0.0131253 external PRESSURE = -1.9813567 kB Pullay 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-.131E-03 -.753E-04 -.751E+02 0.564E+02 -.446E+02 0.808E+02 -.605E+02 0.460E+02 -.569E+01 0.408E+01 -.148E+01 -.966E-04 0.502E-04 -.102E-03 -.686E+02 0.117E+02 0.653E+02 0.736E+02 -.103E+02 -.700E+02 -.504E+01 -.148E+01 0.482E+01 -.119E-03 0.434E-05 0.159E-03 -.337E+02 0.839E+02 -.321E+02 0.357E+02 -.896E+02 0.364E+02 -.192E+01 0.558E+01 -.425E+01 -.443E-04 0.191E-03 -.735E-04 ----------------------------------------------------------------------------------------------- 0.420E+02 -.604E+02 -.325E+02 -.270E-12 0.128E-12 0.234E-12 -.420E+02 0.604E+02 0.325E+02 0.151E-02 -.382E-02 -.136E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08333 10.58420 4.57574 0.033902 -0.008524 -0.041932 7.62704 7.96996 3.85619 0.034473 -0.089282 -0.012173 3.72241 9.16193 3.10543 0.011415 -0.019634 -0.002908 19.73237 12.74751 7.60635 -0.028200 0.063542 0.040472 16.83047 11.57523 7.63479 -0.011114 0.019186 -0.045442 18.22799 15.48562 7.59286 0.026909 -0.066142 -0.005075 7.69687 9.83233 3.94919 -0.100421 -0.044466 0.006175 4.67709 10.74840 3.36695 0.011925 0.116767 0.024341 10.44215 10.81920 5.09883 0.035829 0.294058 -0.093416 13.11742 9.53641 5.11600 0.093274 -0.069588 -0.013532 10.87345 8.48929 6.96008 0.004496 -0.179179 0.127131 18.55044 11.46092 6.89949 -0.037551 0.002812 0.060028 19.66067 14.48055 6.92624 0.034593 -0.055429 -0.037096 19.46211 8.41401 6.84522 -0.014373 -0.092284 0.032032 17.50736 6.38871 5.77315 -0.131809 0.042038 0.217121 17.35115 7.27978 8.70412 0.140913 0.068116 -0.036313 8.06200 10.47164 2.47131 0.056805 0.019874 -0.034125 8.90556 10.23562 4.99999 -0.051398 -0.025043 0.045382 5.40201 11.26383 1.94491 0.020375 -0.042338 0.114683 3.62090 11.96987 3.79922 0.336008 0.019927 -0.174061 18.47943 11.61853 5.25538 -0.012200 0.022755 -0.041782 19.15715 9.97153 7.26844 -0.029271 0.051076 0.008699 19.57479 14.24398 5.26863 -0.045017 0.078562 -0.016077 21.07909 15.32699 7.15995 -0.008409 0.076966 0.112488 11.48809 9.57813 5.73114 0.044042 -0.050558 0.000450 9.98872 9.23020 8.24435 -0.156133 0.010269 -0.097247 13.79401 11.12156 5.20727 -0.141297 0.055377 0.443556 18.09759 7.37043 7.10701 -0.047265 -0.029083 -0.000821 18.40242 7.66947 10.01243 -0.058289 -0.182859 -0.070153 18.54402 5.13045 5.21482 0.129403 0.079583 -0.243063 5.72991 10.02174 5.45572 0.004539 -0.021792 0.034649 6.31999 11.60289 4.93027 0.000538 0.015581 -0.001566 7.30698 10.90375 2.02135 -0.029058 -0.010928 -0.010592 7.46947 7.50625 4.84275 0.001108 0.033629 -0.023127 8.57849 7.58279 3.45539 -0.049548 0.015359 0.015173 6.82311 7.63088 3.18369 0.017268 0.009413 0.014089 2.93070 9.29488 2.35380 -0.035054 -0.002606 -0.023433 3.25140 8.81500 4.03794 -0.010225 -0.006492 0.014184 4.38512 8.35780 2.75213 0.004630 -0.001738 0.001101 4.84606 11.73796 1.30933 -0.054945 0.046495 -0.066193 2.77056 11.71241 4.17049 -0.291756 -0.076075 0.120680 10.94198 11.23675 3.75370 -0.010435 -0.040388 0.065954 10.39423 12.00283 6.01456 -0.009223 -0.075348 -0.035768 13.83161 8.47227 5.89498 -0.030429 0.051256 -0.010765 13.17510 9.19238 3.66523 -0.005888 -0.002862 -0.031967 9.93244 7.50220 6.34967 0.028248 0.041430 0.011279 12.05844 7.79610 7.55065 -0.061016 0.049726 -0.031539 9.03696 9.55413 8.06842 0.101272 -0.048265 0.019697 10.45535 9.85288 8.89775 0.050013 0.042114 0.050746 14.46781 11.42562 4.51849 0.204525 0.069550 -0.229813 13.96869 11.57514 6.10725 -0.049590 -0.115619 -0.190433 19.61852 12.77963 8.70460 0.007415 0.002445 -0.029657 20.75452 12.38006 7.40960 0.025783 -0.027769 0.005017 18.84993 12.46154 4.91849 0.005939 -0.014916 0.014320 16.82143 11.38783 8.71886 0.032968 -0.003181 0.005978 16.17072 10.82999 7.16125 0.042047 0.014565 0.006132 16.38914 12.57060 7.46020 0.030421 -0.032513 0.000775 18.20280 16.49377 7.15944 -0.005797 0.089296 -0.049392 18.30153 15.59214 8.68542 0.006114 0.009947 0.051298 17.26351 15.00429 7.37894 -0.029576 -0.024452 -0.027367 19.79264 15.00047 4.69853 -0.010790 -0.063218 0.041709 21.09033 16.01051 7.85051 -0.003568 -0.089713 -0.080934 19.80607 8.30989 5.39512 0.015344 0.015979 -0.021995 20.63465 7.99375 7.66813 -0.016615 0.015772 -0.009688 16.24673 5.75649 6.27311 0.064904 0.037307 -0.030272 17.26148 7.24416 4.58449 0.001961 0.051701 -0.061523 16.22278 8.25036 8.80139 -0.031864 0.007355 -0.004068 16.85862 5.88487 8.87156 -0.008619 -0.046077 0.015095 18.59715 8.64235 10.21885 0.028709 0.150376 0.041676 19.21861 7.09439 10.20971 -0.016929 0.014557 -0.005039 19.27513 5.34524 4.53677 -0.082970 -0.035173 0.074487 18.82158 4.36081 5.81313 0.028531 -0.111226 0.103750 ----------------------------------------------------------------------------------- total drift: 0.017967 -0.039378 -0.016459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5048812604 eV energy without entropy= -383.5542642445 energy(sigma->0) = -383.52134226 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.671 1.492 0.013 2.176 5 0.672 1.502 0.017 2.191 6 0.672 1.507 0.017 2.196 7 0.667 0.961 0.335 1.963 8 0.672 0.957 0.316 1.945 9 0.677 0.963 0.269 1.909 10 0.678 0.984 0.239 1.902 11 0.679 0.980 0.235 1.895 12 0.665 0.958 0.334 1.957 13 0.672 0.958 0.317 1.946 14 0.673 0.966 0.275 1.914 15 0.678 0.982 0.236 1.897 16 0.680 0.978 0.235 1.893 17 1.243 2.952 0.010 4.205 18 1.236 2.974 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.946 0.011 4.201 21 1.244 2.949 0.010 4.203 22 1.235 2.977 0.005 4.216 23 1.242 2.951 0.010 4.202 24 1.245 2.942 0.010 4.197 25 0.974 2.199 0.006 3.179 26 0.964 2.232 0.014 3.210 27 0.963 2.237 0.014 3.214 28 0.975 2.191 0.006 3.172 29 0.962 2.240 0.014 3.216 30 0.964 2.236 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.161 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 0.162 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 0.155 0.006 0.000 0.161 41 0.157 0.006 0.000 0.163 42 0.151 0.001 0.000 0.151 43 0.152 0.001 0.000 0.152 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.162 0.004 0.000 0.166 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.160 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.162 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 705.479 User time (sec): 628.249 System time (sec): 77.230 Elapsed time (sec): 707.204 Maximum memory used (kb): 1304684. Average memory used (kb): N/A Minor page faults: 397127 Major page faults: 0 Voluntary context switches: 13053