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 10:35:22 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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.640 0.493- 52 1.10 53 1.11 13 1.86 12 1.87 5 0.558 0.580 0.507- 57 1.10 56 1.10 55 1.10 12 1.85 6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.165 0.536 0.239- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.74 10 0.443 0.474 0.347- 44 1.48 45 1.50 27 1.73 25 1.74 11 0.371 0.422 0.478- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.613 0.576 0.450- 22 1.65 21 1.65 5 1.85 4 1.87 13 0.648 0.726 0.447- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.641 0.422 0.442- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.76 16 0.570 0.366 0.566- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.277 0.520 0.177- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.189 0.563 0.144- 40 0.97 8 1.68 20 0.129 0.596 0.268- 41 0.97 8 1.67 21 0.604 0.584 0.342- 54 0.98 12 1.65 22 0.633 0.500 0.470- 14 1.64 12 1.65 23 0.644 0.714 0.337- 61 0.97 13 1.67 24 0.694 0.770 0.462- 62 0.97 13 1.67 25 0.390 0.476 0.394- 10 1.74 9 1.74 11 1.75 26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.344- 51 1.02 50 1.02 10 1.73 28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.76 29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.73 30 0.609 0.258 0.333- 72 1.02 71 1.02 15 1.73 31 0.200 0.500 0.378- 1 1.10 32 0.220 0.578 0.342- 1 1.10 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.373 0.337- 2 1.10 35 0.295 0.377 0.245- 2 1.10 36 0.236 0.380 0.227- 2 1.10 37 0.107 0.463 0.171- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.198- 3 1.10 40 0.170 0.586 0.101- 19 0.97 41 0.101 0.583 0.293- 20 0.97 42 0.372 0.561 0.265- 9 1.48 43 0.355 0.599 0.416- 9 1.49 44 0.470 0.427 0.403- 10 1.48 45 0.445 0.450 0.253- 10 1.50 46 0.339 0.372 0.439- 11 1.49 47 0.410 0.388 0.517- 11 1.49 48 0.310 0.476 0.552- 26 1.02 49 0.357 0.491 0.608- 26 1.02 50 0.488 0.566 0.311- 27 1.02 51 0.460 0.581 0.404- 27 1.02 52 0.647 0.641 0.566- 4 1.10 53 0.687 0.624 0.481- 4 1.11 54 0.618 0.624 0.315- 21 0.98 55 0.559 0.576 0.580- 5 1.10 56 0.539 0.538 0.480- 5 1.10 57 0.540 0.627 0.489- 5 1.10 58 0.598 0.826 0.463- 6 1.10 59 0.602 0.781 0.564- 6 1.10 60 0.567 0.752 0.477- 6 1.10 61 0.651 0.752 0.298- 23 0.97 62 0.695 0.803 0.509- 24 0.97 63 0.652 0.417 0.345- 14 1.50 64 0.680 0.401 0.497- 14 1.49 65 0.533 0.289 0.404- 15 1.50 66 0.567 0.364 0.291- 15 1.49 67 0.532 0.414 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.49 69 0.611 0.434 0.667- 29 1.02 70 0.632 0.356 0.667- 29 1.02 71 0.634 0.269 0.288- 30 1.02 72 0.618 0.219 0.373- 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) 0.211358460 0.527566990 0.318663950 0.262942470 0.396537600 0.271881540 0.132948400 0.456410050 0.221067030 0.652695190 0.639888090 0.493018860 0.557871720 0.580404610 0.506908270 0.599218840 0.775626610 0.491562170 0.265002610 0.489775090 0.277358010 0.164564720 0.535938430 0.238578780 0.355945340 0.540289450 0.353828530 0.442926600 0.473864800 0.347463950 0.370601560 0.422392710 0.477896290 0.612647400 0.575659610 0.449940740 0.647639930 0.726042730 0.447232580 0.640644220 0.421957720 0.442467500 0.574980510 0.321363770 0.370845320 0.569954950 0.365673850 0.566335530 0.276923510 0.519642090 0.177313620 0.304406490 0.512321520 0.348040340 0.188584170 0.562624240 0.144105330 0.129109030 0.596480850 0.267932510 0.603851680 0.584256420 0.341739140 0.632570200 0.500458260 0.470417680 0.644135820 0.713890860 0.336983950 0.694496810 0.769505420 0.462325740 0.389850530 0.476223870 0.394230400 0.341427550 0.459848180 0.563958620 0.459296530 0.556753690 0.343829420 0.594544310 0.370647270 0.459672010 0.605184780 0.385204310 0.653505800 0.609489140 0.258343060 0.333066820 0.199796120 0.499548160 0.377611800 0.219624830 0.578326340 0.342389660 0.252152610 0.543047000 0.148434280 0.257424840 0.373120880 0.337319140 0.294557380 0.377186480 0.244997310 0.236216840 0.380046990 0.226562610 0.106503840 0.463147230 0.171069720 0.117218020 0.439411260 0.283384280 0.154832660 0.415892090 0.197772190 0.169882360 0.585705390 0.101481480 0.100829760 0.582787010 0.292904230 0.372433570 0.560596810 0.264760280 0.355140980 0.598634170 0.416089780 0.469628980 0.427072100 0.402591100 0.444866170 0.449760320 0.252816580 0.339210450 0.372441840 0.438779630 0.410400720 0.388451610 0.517188810 0.309748020 0.476284170 0.552439990 0.356879990 0.491134380 0.607622650 0.488433690 0.566123860 0.310516420 0.459873360 0.580859840 0.403855650 0.647357040 0.641048670 0.565794220 0.687418770 0.623579620 0.481404180 0.617964150 0.623597480 0.314886870 0.559090550 0.576136690 0.580153570 0.539100640 0.537727280 0.479665520 0.540305920 0.626832680 0.489434940 0.598367590 0.826251630 0.462624340 0.601517610 0.781438690 0.564437650 0.566872010 0.751989210 0.477235290 0.650688680 0.751533980 0.298177860 0.694627430 0.803002420 0.509411440 0.651704180 0.416885330 0.345434620 0.679543960 0.400575480 0.497460170 0.533092740 0.289270110 0.403772810 0.566698590 0.364093140 0.291050010 0.532319710 0.413931060 0.574025590 0.553495200 0.295966160 0.577554910 0.611405260 0.434004360 0.667363490 0.632299520 0.356309800 0.666742680 0.633914030 0.268641320 0.287888900 0.618425550 0.219317710 0.372531050 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) 0.21135846 0.52756699 0.31866395 0.26294247 0.39653760 0.27188154 0.13294840 0.45641005 0.22106703 0.65269519 0.63988809 0.49301886 0.55787172 0.58040461 0.50690827 0.59921884 0.77562661 0.49156217 0.26500261 0.48977509 0.27735801 0.16456472 0.53593843 0.23857878 0.35594534 0.54028945 0.35382853 0.44292660 0.47386480 0.34746395 0.37060156 0.42239271 0.47789629 0.61264740 0.57565961 0.44994074 0.64763993 0.72604273 0.44723258 0.64064422 0.42195772 0.44246750 0.57498051 0.32136377 0.37084532 0.56995495 0.36567385 0.56633553 0.27692351 0.51964209 0.17731362 0.30440649 0.51232152 0.34804034 0.18858417 0.56262424 0.14410533 0.12910903 0.59648085 0.26793251 0.60385168 0.58425642 0.34173914 0.63257020 0.50045826 0.47041768 0.64413582 0.71389086 0.33698395 0.69449681 0.76950542 0.46232574 0.38985053 0.47622387 0.39423040 0.34142755 0.45984818 0.56395862 0.45929653 0.55675369 0.34382942 0.59454431 0.37064727 0.45967201 0.60518478 0.38520431 0.65350580 0.60948914 0.25834306 0.33306682 0.19979612 0.49954816 0.37761180 0.21962483 0.57832634 0.34238966 0.25215261 0.54304700 0.14843428 0.25742484 0.37312088 0.33731914 0.29455738 0.37718648 0.24499731 0.23621684 0.38004699 0.22656261 0.10650384 0.46314723 0.17106972 0.11721802 0.43941126 0.28338428 0.15483266 0.41589209 0.19777219 0.16988236 0.58570539 0.10148148 0.10082976 0.58278701 0.29290423 0.37243357 0.56059681 0.26476028 0.35514098 0.59863417 0.41608978 0.46962898 0.42707210 0.40259110 0.44486617 0.44976032 0.25281658 0.33921045 0.37244184 0.43877963 0.41040072 0.38845161 0.51718881 0.30974802 0.47628417 0.55243999 0.35687999 0.49113438 0.60762265 0.48843369 0.56612386 0.31051642 0.45987336 0.58085984 0.40385565 0.64735704 0.64104867 0.56579422 0.68741877 0.62357962 0.48140418 0.61796415 0.62359748 0.31488687 0.55909055 0.57613669 0.58015357 0.53910064 0.53772728 0.47966552 0.54030592 0.62683268 0.48943494 0.59836759 0.82625163 0.46262434 0.60151761 0.78143869 0.56443765 0.56687201 0.75198921 0.47723529 0.65068868 0.75153398 0.29817786 0.69462743 0.80300242 0.50941144 0.65170418 0.41688533 0.34543462 0.67954396 0.40057548 0.49746017 0.53309274 0.28927011 0.40377281 0.56669859 0.36409314 0.29105001 0.53231971 0.41393106 0.57402559 0.55349520 0.29596616 0.57755491 0.61140526 0.43400436 0.66736349 0.63229952 0.35630980 0.66674268 0.63391403 0.26864132 0.28788890 0.61842555 0.21931771 0.37253105 position of ions in cartesian coordinates (Angst): 6.34075380 10.55133980 4.77995925 7.88827410 7.93075200 4.07822310 3.98845200 9.12820100 3.31600545 19.58085570 12.79776180 7.39528290 16.73615160 11.60809220 7.60362405 17.97656520 15.51253220 7.37343255 7.95007830 9.79550180 4.16037015 4.93694160 10.71876860 3.57868170 10.67836020 10.80578900 5.30742795 13.28779800 9.47729600 5.21195925 11.11804680 8.44785420 7.16844435 18.37942200 11.51319220 6.74911110 19.42919790 14.52085460 6.70848870 19.21932660 8.43915440 6.63701250 17.24941530 6.42727540 5.56267980 17.09864850 7.31347700 8.49503295 8.30770530 10.39284180 2.65970430 9.13219470 10.24643040 5.22060510 5.65752510 11.25248480 2.16157995 3.87327090 11.92961700 4.01898765 18.11555040 11.68512840 5.12608710 18.97710600 10.00916520 7.05626520 19.32407460 14.27781720 5.05475925 20.83490430 15.39010840 6.93488610 11.69551590 9.52447740 5.91345600 10.24282650 9.19696360 8.45937930 13.77889590 11.13507380 5.15744130 17.83632930 7.41294540 6.89508015 18.15554340 7.70408620 9.80258700 18.28467420 5.16686120 4.99600230 5.99388360 9.99096320 5.66417700 6.58874490 11.56652680 5.13584490 7.56457830 10.86094000 2.22651420 7.72274520 7.46241760 5.05978710 8.83672140 7.54372960 3.67495965 7.08650520 7.60093980 3.39843915 3.19511520 9.26294460 2.56604580 3.51654060 8.78822520 4.25076420 4.64497980 8.31784180 2.96658285 5.09647080 11.71410780 1.52222220 3.02489280 11.65574020 4.39356345 11.17300710 11.21193620 3.97140420 10.65422940 11.97268340 6.24134670 14.08886940 8.54144200 6.03886650 13.34598510 8.99520640 3.79224870 10.17631350 7.44883680 6.58169445 12.31202160 7.76903220 7.75783215 9.29244060 9.52568340 8.28659985 10.70639970 9.82268760 9.11433975 14.65301070 11.32247720 4.65774630 13.79620080 11.61719680 6.05783475 19.42071120 12.82097340 8.48691330 20.62256310 12.47159240 7.22106270 18.53892450 12.47194960 4.72330305 16.77271650 11.52273380 8.70230355 16.17301920 10.75454560 7.19498280 16.20917760 12.53665360 7.34152410 17.95102770 16.52503260 6.93936510 18.04552830 15.62877380 8.46656475 17.00616030 15.03978420 7.15852935 19.52066040 15.03067960 4.47266790 20.83882290 16.06004840 7.64117160 19.55112540 8.33770660 5.18151930 20.38631880 8.01150960 7.46190255 15.99278220 5.78540220 6.05659215 17.00095770 7.28186280 4.36575015 15.96959130 8.27862120 8.61038385 16.60485600 5.91932320 8.66332365 18.34215780 8.68008720 10.01045235 18.96898560 7.12619600 10.00114020 19.01742090 5.37282640 4.31833350 18.55276650 4.38635420 5.58796575 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447820E+04 (-0.4420900E+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 = 14369.60882187 -Hartree energ DENC = -19887.56522251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86328752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01662447 eigenvalues EBANDS = -1103.95385899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.81960455 eV energy without entropy = 1447.80298008 energy(sigma->0) = 1447.81406306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217161E+04 (-0.1139963E+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 = 14369.60882187 -Hartree energ DENC = -19887.56522251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86328752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04586019 eigenvalues EBANDS = -2321.14380235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.65889690 eV energy without entropy = 230.61303672 energy(sigma->0) = 230.64361017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5951266E+03 (-0.5918084E+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 = 14369.60882187 -Hartree energ DENC = -19887.56522251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86328752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03243206 eigenvalues EBANDS = -2916.25696633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.46769521 eV energy without entropy = -364.50012727 energy(sigma->0) = -364.47850590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6888508E+02 (-0.6863179E+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 = 14369.60882187 -Hartree energ DENC = -19887.56522251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86328752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03632051 eigenvalues EBANDS = -2985.14593571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.35277613 eV energy without entropy = -433.38909664 energy(sigma->0) = -433.36488297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1545972E+01 (-0.1543460E+01) number of electron 184.0000061 magnetization augmentation part 8.2816723 magnetization Broyden mixing: rms(total) = 0.42638E+01 rms(broyden)= 0.42614E+01 rms(prec ) = 0.44239E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -19887.56522251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86328752 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03703583 eigenvalues EBANDS = -2986.69262332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89874843 eV energy without entropy = -434.93578426 energy(sigma->0) = -434.91109370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4592189E+02 (-0.1489000E+02) number of electron 184.0000055 magnetization augmentation part 6.3803759 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20316.10172112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.17129790 PAW double counting = 10131.24144646 -9985.75020165 entropy T*S EENTRO = 0.03688662 eigenvalues EBANDS = -2532.42509413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97685845 eV energy without entropy = -389.01374507 energy(sigma->0) = -388.98915399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471376E+01 (-0.1313038E+01) number of electron 184.0000055 magnetization augmentation part 6.0928855 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20458.21940678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35507121 PAW double counting = 15024.78504217 -14880.00486526 entropy T*S EENTRO = 0.01810199 eigenvalues EBANDS = -2394.28995321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50548241 eV energy without entropy = -385.52358440 energy(sigma->0) = -385.51151641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1480407E+01 (-0.1828277E+00) number of electron 184.0000053 magnetization augmentation part 6.1856666 magnetization Broyden mixing: rms(total) = 0.42937E+00 rms(broyden)= 0.42931E+00 rms(prec ) = 0.44899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.2635 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20532.09550701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37817191 PAW double counting = 17262.24178456 -17117.67606354 entropy T*S EENTRO = 0.04678181 eigenvalues EBANDS = -2322.77077018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.02507499 eV energy without entropy = -384.07185680 energy(sigma->0) = -384.04066892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5250388E+00 (-0.1560355E+00) number of electron 184.0000054 magnetization augmentation part 6.1618777 magnetization Broyden mixing: rms(total) = 0.10996E+00 rms(broyden)= 0.10980E+00 rms(prec ) = 0.12983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 2.3307 1.0645 1.0645 0.8178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20614.53277483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47131787 PAW double counting = 18920.11360934 -18775.84221641 entropy T*S EENTRO = 0.02295424 eigenvalues EBANDS = -2243.58345386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50003619 eV energy without entropy = -383.52299043 energy(sigma->0) = -383.50768760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7169201E-01 (-0.1189647E-01) number of electron 184.0000054 magnetization augmentation part 6.1498160 magnetization Broyden mixing: rms(total) = 0.89242E-01 rms(broyden)= 0.89210E-01 rms(prec ) = 0.10613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 2.2766 1.2279 0.9191 0.9901 0.9901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20634.16766307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06102478 PAW double counting = 19032.57299888 -18888.28596041 entropy T*S EENTRO = 0.03834859 eigenvalues EBANDS = -2224.49762041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42834417 eV energy without entropy = -383.46669276 energy(sigma->0) = -383.44112704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3709063E-01 (-0.1620196E-01) number of electron 184.0000053 magnetization augmentation part 6.1491734 magnetization Broyden mixing: rms(total) = 0.80087E-01 rms(broyden)= 0.79930E-01 rms(prec ) = 0.94042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 2.2049 1.5144 1.0537 1.0537 0.7014 0.7014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20648.35111731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27145495 PAW double counting = 19012.68563292 -18868.33424924 entropy T*S EENTRO = 0.04855963 eigenvalues EBANDS = -2210.56206197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39125355 eV energy without entropy = -383.43981318 energy(sigma->0) = -383.40744009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1946356E-01 (-0.3187394E-02) number of electron 184.0000054 magnetization augmentation part 6.1462154 magnetization Broyden mixing: rms(total) = 0.48731E-01 rms(broyden)= 0.48624E-01 rms(prec ) = 0.62918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 2.0981 2.0981 1.0808 1.0808 0.7558 0.7558 0.4933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20658.92226896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45341970 PAW double counting = 19004.42116237 -18860.03944958 entropy T*S EENTRO = 0.05051225 eigenvalues EBANDS = -2200.18569324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37178999 eV energy without entropy = -383.42230224 energy(sigma->0) = -383.38862741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1499868E-01 (-0.1092537E-02) number of electron 184.0000054 magnetization augmentation part 6.1455829 magnetization Broyden mixing: rms(total) = 0.29885E-01 rms(broyden)= 0.29870E-01 rms(prec ) = 0.43193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 2.5461 2.5461 1.0987 1.0987 0.8824 0.8445 0.8445 0.4523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20671.97791376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67604804 PAW double counting = 18998.27861291 -18853.86557639 entropy T*S EENTRO = 0.05161323 eigenvalues EBANDS = -2187.37010281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35679131 eV energy without entropy = -383.40840454 energy(sigma->0) = -383.37399572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4881865E-02 (-0.2171007E-02) number of electron 184.0000053 magnetization augmentation part 6.1413557 magnetization Broyden mixing: rms(total) = 0.47869E-01 rms(broyden)= 0.47777E-01 rms(prec ) = 0.56005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 2.5665 2.5665 1.0962 1.0962 0.8603 0.8603 0.8431 0.4232 0.2826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20690.87310216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97025211 PAW double counting = 18983.55491694 -18839.10671255 entropy T*S EENTRO = 0.04871912 eigenvalues EBANDS = -2168.79651037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35190945 eV energy without entropy = -383.40062857 energy(sigma->0) = -383.36814915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1641289E-02 (-0.6427524E-03) number of electron 184.0000054 magnetization augmentation part 6.1417443 magnetization Broyden mixing: rms(total) = 0.22852E-01 rms(broyden)= 0.22789E-01 rms(prec ) = 0.30779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 2.7064 2.7064 1.1319 1.1319 0.8157 0.8157 0.8583 0.6845 0.5174 0.3434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20692.52515150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98541288 PAW double counting = 18979.92440270 -18835.47285729 entropy T*S EENTRO = 0.05029061 eigenvalues EBANDS = -2167.16289303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35026816 eV energy without entropy = -383.40055877 energy(sigma->0) = -383.36703170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5579339E-02 (-0.6301540E-03) number of electron 184.0000054 magnetization augmentation part 6.1411421 magnetization Broyden mixing: rms(total) = 0.22068E-01 rms(broyden)= 0.21996E-01 rms(prec ) = 0.27871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 3.2913 2.4968 1.1779 1.1779 1.1602 0.9398 0.9398 0.6115 0.6115 0.4727 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20701.58139083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08787083 PAW double counting = 18968.10421175 -18823.64230140 entropy T*S EENTRO = 0.05071150 eigenvalues EBANDS = -2158.22547682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35584750 eV energy without entropy = -383.40655900 energy(sigma->0) = -383.37275133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7100043E-02 (-0.1893187E-02) number of electron 184.0000054 magnetization augmentation part 6.1400226 magnetization Broyden mixing: rms(total) = 0.30322E-01 rms(broyden)= 0.30221E-01 rms(prec ) = 0.35456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 3.4373 2.5212 1.3005 1.3005 0.9005 0.9005 1.0844 0.9458 0.6647 0.4963 0.3120 0.3120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20708.93451866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15682798 PAW double counting = 18957.36415407 -18812.89439277 entropy T*S EENTRO = 0.05022910 eigenvalues EBANDS = -2150.95577472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36294754 eV energy without entropy = -383.41317664 energy(sigma->0) = -383.37969057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5994563E-02 (-0.1054222E-02) number of electron 184.0000054 magnetization augmentation part 6.1407911 magnetization Broyden mixing: rms(total) = 0.79711E-02 rms(broyden)= 0.78730E-02 rms(prec ) = 0.11719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 4.3619 2.4569 2.0109 0.8611 0.8611 1.1506 1.1506 1.0053 1.0053 0.7379 0.4897 0.3223 0.3223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20713.51529285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18360968 PAW double counting = 18949.52244636 -18805.05090193 entropy T*S EENTRO = 0.05040340 eigenvalues EBANDS = -2146.40973424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36894210 eV energy without entropy = -383.41934550 energy(sigma->0) = -383.38574324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1105365E-01 (-0.2338795E-03) number of electron 184.0000054 magnetization augmentation part 6.1403353 magnetization Broyden mixing: rms(total) = 0.78949E-02 rms(broyden)= 0.78699E-02 rms(prec ) = 0.95879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 5.0737 2.4851 2.3367 1.5225 1.1530 1.1530 0.8890 0.8890 0.8446 0.8446 0.6811 0.4909 0.3238 0.3238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20721.00742163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23039686 PAW double counting = 18943.85027417 -18799.37614394 entropy T*S EENTRO = 0.05095322 eigenvalues EBANDS = -2138.97858190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37999575 eV energy without entropy = -383.43094897 energy(sigma->0) = -383.39698016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8270307E-02 (-0.1287318E-03) number of electron 184.0000054 magnetization augmentation part 6.1401224 magnetization Broyden mixing: rms(total) = 0.66959E-02 rms(broyden)= 0.66932E-02 rms(prec ) = 0.77944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 5.4660 2.5465 2.5465 1.4085 1.4085 0.8688 0.8688 1.1382 1.0101 1.0101 0.6881 0.6881 0.4909 0.3232 0.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20723.94058703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23428203 PAW double counting = 18943.99337865 -18799.51952324 entropy T*S EENTRO = 0.05096011 eigenvalues EBANDS = -2136.05730404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38826606 eV energy without entropy = -383.43922617 energy(sigma->0) = -383.40525276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5450137E-02 (-0.3469170E-04) number of electron 184.0000054 magnetization augmentation part 6.1399898 magnetization Broyden mixing: rms(total) = 0.47870E-02 rms(broyden)= 0.47796E-02 rms(prec ) = 0.55584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 6.2876 2.8743 2.4707 1.4073 1.4073 1.2272 0.8965 0.8965 1.0498 1.0498 0.7994 0.7994 0.6679 0.4927 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20725.00014496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22882008 PAW double counting = 18947.28147464 -18802.80744043 entropy T*S EENTRO = 0.05066479 eigenvalues EBANDS = -2134.99761778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39371620 eV energy without entropy = -383.44438098 energy(sigma->0) = -383.41060446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3124656E-02 (-0.1410843E-04) number of electron 184.0000054 magnetization augmentation part 6.1399455 magnetization Broyden mixing: rms(total) = 0.25906E-02 rms(broyden)= 0.25840E-02 rms(prec ) = 0.30979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 6.8041 3.0972 2.3930 1.4810 1.4810 1.2237 1.1196 1.1196 0.9611 0.9611 0.8816 0.8816 0.7064 0.7064 0.4921 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20725.88665173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22724187 PAW double counting = 18948.69730846 -18804.22253950 entropy T*S EENTRO = 0.05052891 eigenvalues EBANDS = -2134.11325632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39684085 eV energy without entropy = -383.44736976 energy(sigma->0) = -383.41368382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2922049E-02 (-0.1149553E-04) number of electron 184.0000054 magnetization augmentation part 6.1399352 magnetization Broyden mixing: rms(total) = 0.17421E-02 rms(broyden)= 0.17416E-02 rms(prec ) = 0.21329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 7.2498 3.4658 2.2760 2.2760 1.5183 1.5183 1.1583 1.1583 0.8880 0.8880 0.9634 0.9634 0.8220 0.8220 0.6740 0.4923 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.26315608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22215443 PAW double counting = 18950.12194755 -18805.64666467 entropy T*S EENTRO = 0.05058657 eigenvalues EBANDS = -2133.73515818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39976290 eV energy without entropy = -383.45034948 energy(sigma->0) = -383.41662509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2693251E-02 (-0.1509251E-04) number of electron 184.0000054 magnetization augmentation part 6.1398577 magnetization Broyden mixing: rms(total) = 0.10131E-02 rms(broyden)= 0.10055E-02 rms(prec ) = 0.12177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 7.7039 4.1303 2.4832 2.4832 1.3917 1.3917 1.2529 1.1709 1.1709 0.8842 0.8842 0.9574 0.9574 0.8085 0.8085 0.6702 0.4923 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.52894129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21739135 PAW double counting = 18951.84280549 -18807.36717507 entropy T*S EENTRO = 0.05063476 eigenvalues EBANDS = -2133.46769887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40245615 eV energy without entropy = -383.45309092 energy(sigma->0) = -383.41933441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9652360E-03 (-0.4096975E-05) number of electron 184.0000054 magnetization augmentation part 6.1397900 magnetization Broyden mixing: rms(total) = 0.10095E-02 rms(broyden)= 0.10084E-02 rms(prec ) = 0.11452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6180 7.9180 4.3910 2.4794 2.4794 1.6984 1.4958 1.4958 1.1530 1.1530 0.8871 0.8871 1.0060 1.0060 0.8641 0.8641 0.7612 0.6811 0.4923 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.62822479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21579536 PAW double counting = 18952.32821117 -18807.85269225 entropy T*S EENTRO = 0.05057701 eigenvalues EBANDS = -2133.36761535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40342139 eV energy without entropy = -383.45399840 energy(sigma->0) = -383.42028039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5024857E-03 (-0.1815534E-05) number of electron 184.0000054 magnetization augmentation part 6.1398084 magnetization Broyden mixing: rms(total) = 0.55970E-03 rms(broyden)= 0.55568E-03 rms(prec ) = 0.64629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6686 8.3211 5.0775 2.6703 2.6703 1.9037 1.3988 1.3988 1.2286 1.2286 0.8878 0.8878 0.9596 0.9596 0.9980 0.9980 0.8199 0.8199 0.6733 0.4923 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.66809086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21504212 PAW double counting = 18951.49872606 -18807.02338346 entropy T*S EENTRO = 0.05057292 eigenvalues EBANDS = -2133.32731812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40392387 eV energy without entropy = -383.45449679 energy(sigma->0) = -383.42078151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2446079E-03 (-0.9583254E-06) number of electron 184.0000054 magnetization augmentation part 6.1398119 magnetization Broyden mixing: rms(total) = 0.24474E-03 rms(broyden)= 0.24425E-03 rms(prec ) = 0.29999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6664 8.4262 5.2700 2.8395 2.5662 1.6682 1.6682 1.3743 1.3743 1.3165 0.8881 0.8881 1.0241 1.0241 0.9378 0.9378 0.9031 0.9031 0.8376 0.6742 0.4923 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.69616744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21494123 PAW double counting = 18951.32133529 -18806.84595883 entropy T*S EENTRO = 0.05058916 eigenvalues EBANDS = -2133.29943535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40416848 eV energy without entropy = -383.45475764 energy(sigma->0) = -383.42103154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1011585E-03 (-0.2866820E-06) number of electron 184.0000054 magnetization augmentation part 6.1398058 magnetization Broyden mixing: rms(total) = 0.13953E-03 rms(broyden)= 0.13930E-03 rms(prec ) = 0.18551E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 8.5393 5.8528 3.2158 2.5540 2.2463 1.9157 1.4398 1.4398 1.1721 1.1721 0.8881 0.8881 1.0108 1.0108 0.9607 0.9607 0.8722 0.8722 0.8205 0.6745 0.4923 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.70720230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21505354 PAW double counting = 18951.29175201 -18806.81641150 entropy T*S EENTRO = 0.05059508 eigenvalues EBANDS = -2133.28858394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40426964 eV energy without entropy = -383.45486472 energy(sigma->0) = -383.42113467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8625735E-04 (-0.2979768E-06) number of electron 184.0000054 magnetization augmentation part 6.1397973 magnetization Broyden mixing: rms(total) = 0.15234E-03 rms(broyden)= 0.15205E-03 rms(prec ) = 0.17568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7170 8.6166 5.9811 3.3721 2.4337 2.4337 1.9367 1.3686 1.3686 1.2022 1.2022 1.0866 1.0866 0.8873 0.8873 1.0112 1.0112 0.9317 0.9317 0.8228 0.8228 0.6735 0.4923 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.71898569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21503882 PAW double counting = 18951.16631564 -18806.69101751 entropy T*S EENTRO = 0.05060479 eigenvalues EBANDS = -2133.27683942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40435590 eV energy without entropy = -383.45496068 energy(sigma->0) = -383.42122416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2465640E-04 (-0.1030002E-06) number of electron 184.0000054 magnetization augmentation part 6.1397973 magnetization Broyden mixing: rms(total) = 0.74580E-04 rms(broyden)= 0.74436E-04 rms(prec ) = 0.90232E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7735 8.6679 6.4627 4.0413 2.6072 2.5794 1.9821 1.4432 1.4432 1.3701 1.3701 1.3058 0.8879 0.8879 1.0165 1.0165 0.9400 0.9400 0.9498 0.9498 0.8317 0.8317 0.6739 0.4923 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.72446601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21498292 PAW double counting = 18951.18114915 -18806.70583201 entropy T*S EENTRO = 0.05059621 eigenvalues EBANDS = -2133.27133828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40438055 eV energy without entropy = -383.45497676 energy(sigma->0) = -383.42124596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2275137E-04 (-0.1139420E-06) number of electron 184.0000054 magnetization augmentation part 6.1398059 magnetization Broyden mixing: rms(total) = 0.11453E-03 rms(broyden)= 0.11423E-03 rms(prec ) = 0.13059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7583 8.7765 6.6236 4.1946 2.6431 2.5245 1.8451 1.4303 1.4303 1.2565 1.2565 1.3868 0.8876 0.8876 1.2047 0.9951 0.9951 1.0321 1.0321 0.9273 0.9273 0.8234 0.8234 0.6739 0.4923 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.73048635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21492625 PAW double counting = 18951.15157428 -18806.67623617 entropy T*S EENTRO = 0.05058892 eigenvalues EBANDS = -2133.26529770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40440331 eV energy without entropy = -383.45499223 energy(sigma->0) = -383.42126628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3427289E-05 (-0.3103957E-07) number of electron 184.0000054 magnetization augmentation part 6.1398059 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14369.60882187 -Hartree energ DENC = -20726.73281640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21497390 PAW double counting = 18951.15529887 -18806.67996666 entropy T*S EENTRO = 0.05059430 eigenvalues EBANDS = -2133.26301822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40440673 eV energy without entropy = -383.45500103 energy(sigma->0) = -383.42127150 -------------------------------------------------------------------------------------------------------- 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 -57.5341 2 -57.3997 3 -57.9475 4 -57.6847 5 -57.5334 6 -58.0489 7 -93.0347 8 -93.4792 9 -93.0112 10 -92.7628 11 -92.8004 12 -93.1583 13 -93.6012 14 -93.1618 15 -92.8669 16 -92.8255 17 -79.3466 18 -79.7014 19 -80.3967 20 -80.1991 21 -79.5935 22 -79.8290 23 -80.4845 24 -80.2782 25 -72.0004 26 -72.2571 27 -72.1877 28 -71.9772 29 -72.1939 30 -72.3783 31 -41.6832 32 -41.5812 33 -43.4107 34 -41.1910 35 -41.1508 36 -41.2470 37 -41.7589 38 -41.7951 39 -41.7191 40 -44.7525 41 -44.6727 42 -39.7124 43 -39.7511 44 -39.7517 45 -39.7374 46 -39.7043 47 -39.7937 48 -42.9052 49 -42.9537 50 -42.7840 51 -42.8827 52 -41.8243 53 -41.7020 54 -43.6393 55 -41.3729 56 -41.3291 57 -41.4326 58 -41.8195 59 -41.8592 60 -41.7912 61 -44.7920 62 -44.6701 63 -39.9239 64 -39.8428 65 -39.8495 66 -39.8522 67 -39.7674 68 -39.8600 69 -42.9611 70 -42.9420 71 -43.0568 72 -43.1128 E-fermi : -5.2257 XC(G=0): -1.0327 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0354 2.00000 2 -24.9714 2.00000 3 -24.4800 2.00000 4 -24.4243 2.00000 5 -24.2059 2.00000 6 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-0.003 8.436 -0.002 0.005 -18.642 0.003 0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.629 total augmentation occupancy for first ion, spin component: 1 7.291 -3.095 0.102 0.201 -0.036 0.015 0.031 -0.006 -3.095 1.342 -0.077 -0.159 0.034 -0.008 -0.018 0.004 0.102 -0.077 1.592 -0.000 -0.006 0.137 -0.003 0.006 0.201 -0.159 -0.000 1.590 0.004 -0.003 0.132 -0.002 -0.036 0.034 -0.006 0.004 1.608 0.006 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 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 4912.73788 4003.19173 5453.66660 619.57971 -460.32789 1291.43702 Hartree 6901.50208 6124.51062 7700.72779 537.80571 -394.00606 1261.05780 E(xc) -723.81827 -724.13508 -723.97931 0.19535 -0.27316 -0.18314 Local -13802.95789-12116.70387-15125.24619 -1153.53941 834.42019 -2557.92604 n-local -65.43745 -61.76900 -63.87581 -0.44828 0.17620 -1.41347 augment 10.88965 10.15212 9.97461 -0.25615 1.42234 0.01270 Kinetic 2745.20991 2741.16315 2724.09389 -2.93147 17.70019 7.62992 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1113381 -10.8275680 -11.8756749 0.4054654 -0.8881891 0.6147990 in kB -1.6219977 -1.9275204 -2.1141041 0.0721808 -0.1581152 0.1094463 external PRESSURE = -1.8878741 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 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-.184E+01 0.561E+01 -.416E+01 -.416E-04 0.158E-03 -.728E-04 ----------------------------------------------------------------------------------------------- 0.336E+02 -.544E+02 -.337E+02 -.156E-12 -.171E-12 0.739E-12 -.337E+02 0.543E+02 0.337E+02 0.173E-02 -.193E-02 -.228E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.34075 10.55134 4.77996 0.031187 -0.012021 0.023580 7.88827 7.93075 4.07822 0.005169 -0.024274 -0.003789 3.98845 9.12820 3.31601 -0.022723 -0.005982 -0.009917 19.58086 12.79776 7.39528 -0.019076 0.028814 0.017968 16.73615 11.60809 7.60362 -0.105257 -0.030923 0.034457 17.97657 15.51253 7.37343 0.038694 -0.006783 0.002690 7.95008 9.79550 4.16037 -0.097232 -0.042266 -0.077642 4.93694 10.71877 3.57868 -0.021352 0.092688 -0.034185 10.67836 10.80579 5.30743 -0.068917 0.075565 -0.006963 13.28780 9.47730 5.21196 -0.123035 0.041813 -0.097760 11.11805 8.44785 7.16844 -0.052758 -0.111908 0.153427 18.37942 11.51319 6.74911 0.023486 -0.049764 0.030194 19.42920 14.52085 6.70849 0.026751 0.059032 -0.024039 19.21933 8.43915 6.63701 0.015651 -0.066160 -0.009100 17.24942 6.42728 5.56268 -0.091642 0.035905 0.027188 17.09865 7.31348 8.49503 0.148737 0.090932 0.064551 8.30771 10.39284 2.65970 0.043770 0.042792 0.050221 9.13219 10.24643 5.22061 -0.096801 -0.044238 0.018630 5.65753 11.25248 2.16158 0.041721 -0.066040 0.131769 3.87327 11.92962 4.01899 0.115867 -0.032775 -0.082843 18.11555 11.68513 5.12609 0.094911 0.035765 -0.146073 18.97711 10.00917 7.05627 0.036016 -0.018247 0.002090 19.32407 14.27782 5.05476 -0.005665 0.040216 -0.050432 20.83490 15.39011 6.93489 -0.026846 0.189709 0.160361 11.69552 9.52448 5.91346 0.035403 -0.040448 -0.040791 10.24283 9.19696 8.45938 -0.102550 0.056364 -0.099363 13.77890 11.13507 5.15744 0.411879 -0.001072 0.049690 17.83633 7.41295 6.89508 0.038213 0.042850 0.007439 18.15554 7.70409 9.80259 -0.116713 -0.142384 -0.140976 18.28467 5.16686 4.99600 0.093362 0.046717 -0.116802 5.99388 9.99096 5.66418 -0.009887 -0.020369 0.021701 6.58874 11.56653 5.13584 -0.005100 0.026982 -0.007122 7.56458 10.86094 2.22651 -0.024279 -0.016125 -0.014673 7.72275 7.46242 5.05979 0.007339 0.021089 0.007498 8.83672 7.54373 3.67496 0.002433 -0.002729 0.013187 7.08651 7.60094 3.39844 0.011053 0.001936 0.017953 3.19512 9.26294 2.56605 -0.031677 -0.017098 -0.023369 3.51654 8.78823 4.25076 -0.015106 -0.012483 0.015723 4.64498 8.31784 2.96658 0.020251 0.009909 -0.006669 5.09647 11.71411 1.52222 -0.071862 0.059557 -0.080123 3.02489 11.65574 4.39356 -0.115371 -0.013384 0.045039 11.17301 11.21194 3.97140 -0.036623 0.026042 -0.103884 10.65423 11.97268 6.24135 0.018978 -0.035377 -0.012017 14.08887 8.54144 6.03887 0.160227 -0.157318 0.135295 13.34599 8.99521 3.79225 -0.067884 0.027264 0.078127 10.17631 7.44884 6.58169 0.013174 0.017226 0.016624 12.31202 7.76903 7.75783 -0.046384 0.055688 -0.053194 9.29244 9.52568 8.28660 0.067299 -0.064282 -0.005927 10.70640 9.82269 9.11434 0.073374 -0.016825 -0.002835 14.65301 11.32248 4.65775 -0.115102 0.138060 0.007344 13.79620 11.61720 6.05783 0.077173 0.024865 -0.041639 19.42071 12.82097 8.48691 0.129124 0.062472 0.036794 20.62256 12.47159 7.22106 -0.085226 -0.006646 0.008647 18.53892 12.47195 4.72330 -0.033907 -0.015073 0.058490 16.77272 11.52273 8.70230 0.032895 -0.053017 -0.136464 16.17302 10.75455 7.19498 -0.245209 0.050832 0.147462 16.20918 12.53665 7.34152 -0.071349 -0.005470 0.010128 17.95103 16.52503 6.93937 0.026242 -0.031828 -0.027780 18.04553 15.62877 8.46656 0.008440 -0.016080 0.021934 17.00616 15.03978 7.15853 0.049152 -0.046234 -0.025512 19.52066 15.03068 4.47267 -0.012097 -0.047547 0.058219 20.83882 16.06005 7.64117 0.009012 -0.129666 -0.153564 19.55113 8.33771 5.18152 0.018371 -0.013119 0.015483 20.38632 8.01151 7.46190 -0.010042 -0.058000 -0.026749 15.99278 5.78540 6.05659 0.055728 0.046123 -0.005836 17.00096 7.28186 4.36575 0.017520 0.001099 0.037852 15.96959 8.27862 8.61038 -0.042781 0.030051 -0.024158 16.60486 5.91932 8.66332 0.008772 -0.056688 0.006765 18.34216 8.68009 10.01045 0.045653 0.054232 0.039435 18.96899 7.12620 10.00114 0.009335 0.045008 0.007451 19.01742 5.37283 4.31833 -0.067862 -0.000237 0.050950 18.55277 4.38635 5.58797 -0.004048 -0.046719 0.059837 ----------------------------------------------------------------------------------- total drift: -0.006591 -0.010415 0.009871 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4044067331 eV energy without entropy= -383.4550010330 energy(sigma->0) = -383.42127150 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.181 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.194 4 0.672 1.495 0.013 2.180 5 0.672 1.509 0.017 2.199 6 0.671 1.501 0.017 2.189 7 0.667 0.961 0.335 1.963 8 0.673 0.959 0.317 1.949 9 0.679 0.966 0.270 1.915 10 0.682 0.990 0.238 1.910 11 0.679 0.979 0.234 1.892 12 0.668 0.969 0.340 1.977 13 0.672 0.956 0.316 1.944 14 0.673 0.963 0.274 1.910 15 0.678 0.978 0.235 1.891 16 0.680 0.978 0.234 1.892 17 1.243 2.950 0.010 4.204 18 1.236 2.974 0.005 4.215 19 1.242 2.954 0.010 4.205 20 1.245 2.943 0.011 4.199 21 1.243 2.950 0.010 4.204 22 1.234 2.978 0.005 4.217 23 1.242 2.951 0.010 4.203 24 1.246 2.940 0.010 4.196 25 0.974 2.200 0.006 3.180 26 0.965 2.229 0.014 3.207 27 0.973 2.218 0.015 3.206 28 0.974 2.190 0.006 3.170 29 0.962 2.238 0.014 3.214 30 0.964 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 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 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.153 44 0.153 0.001 0.000 0.154 45 0.151 0.001 0.000 0.151 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 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.77 3.04 91.92 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 699.224 User time (sec): 624.197 System time (sec): 75.027 Elapsed time (sec): 701.128 Maximum memory used (kb): 1304656. Average memory used (kb): N/A Minor page faults: 388403 Major page faults: 0 Voluntary context switches: 13780