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 00:36:01 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.366 0.566 0.412- 31 1.10 32 1.10 8 1.87 7 1.88 2 0.361 0.454 0.558- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.458 0.495 0.393- 37 1.09 39 1.09 38 1.10 8 1.87 4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.86 6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.342 0.539 0.523- 17 1.66 18 1.66 2 1.87 1 1.88 8 0.428 0.576 0.408- 20 1.67 19 1.69 3 1.87 1 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.396 0.517- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.583 0.564 0.388- 22 1.63 21 1.67 5 1.86 4 1.87 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.644 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.287 0.538 0.516- 9 1.63 7 1.66 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.440 0.629 0.325- 41 0.98 8 1.67 21 0.533 0.602 0.383- 54 0.98 12 1.67 22 0.583 0.500 0.321- 12 1.63 14 1.64 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76 26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72 27 0.144 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76 29 0.685 0.382 0.265- 69 1.02 70 1.02 16 1.72 30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.614 0.395- 1 1.10 33 0.385 0.614 0.590- 17 0.98 34 0.353 0.415 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.494 0.506 0.390- 3 1.09 38 0.449 0.472 0.330- 3 1.10 39 0.452 0.460 0.448- 3 1.09 40 0.471 0.626 0.513- 19 0.97 41 0.472 0.630 0.313- 20 0.98 42 0.235 0.586 0.638- 9 1.50 43 0.208 0.570 0.486- 9 1.49 44 0.188 0.383 0.713- 10 1.49 45 0.226 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.432 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.544 0.734- 27 1.02 51 0.116 0.481 0.686- 27 1.02 52 0.659 0.608 0.369- 4 1.10 53 0.624 0.628 0.277- 4 1.10 54 0.535 0.650 0.378- 21 0.98 55 0.625 0.506 0.506- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.702 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.437 0.219- 14 1.49 64 0.606 0.455 0.170- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.265 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.687 0.385 0.198- 29 1.02 71 0.499 0.285 0.186- 30 1.02 72 0.539 0.226 0.194- 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) 0.365764020 0.565913260 0.412495370 0.361331680 0.454042300 0.557883190 0.458211980 0.495484630 0.393471690 0.625200720 0.626822600 0.350459550 0.593050710 0.532335130 0.502863160 0.637626580 0.732285220 0.504204460 0.342474390 0.539311840 0.523149110 0.427694290 0.576285990 0.407950840 0.237021660 0.541987650 0.557365900 0.194884180 0.455646870 0.698958430 0.217922070 0.396253210 0.516514490 0.582691250 0.564194450 0.387970440 0.619515210 0.715257910 0.387058350 0.576316620 0.439347100 0.247751380 0.545286890 0.305163060 0.314685270 0.643533270 0.335956770 0.316131420 0.355563550 0.595982440 0.599203200 0.287375970 0.537543420 0.516151380 0.440109070 0.611971130 0.507093220 0.439835070 0.628857800 0.324860120 0.532885790 0.601512210 0.382557150 0.582802680 0.499878230 0.320773420 0.564583080 0.730060110 0.375511060 0.647251270 0.764568000 0.317199260 0.217344290 0.463866310 0.591614350 0.211819940 0.417518740 0.406139980 0.144434400 0.494628700 0.719242070 0.588854610 0.361288800 0.290792830 0.684529860 0.382164400 0.265016670 0.521377790 0.261951270 0.227458490 0.355720930 0.530160170 0.360190800 0.350095370 0.614237240 0.395461590 0.385420760 0.614375490 0.589515530 0.352635810 0.415444990 0.508532620 0.345610170 0.440212790 0.621581470 0.397674100 0.452814800 0.567806420 0.493813050 0.505622890 0.390338740 0.448766220 0.471843760 0.330277520 0.452092730 0.460451590 0.448190100 0.471008460 0.625822150 0.513183690 0.471808400 0.629543490 0.313155590 0.235302610 0.586216670 0.637662980 0.208147770 0.570160840 0.485781280 0.188183250 0.382564160 0.713319220 0.226409290 0.484809590 0.765073130 0.261168170 0.359686130 0.522334210 0.180313450 0.351578570 0.543125420 0.238818190 0.432091090 0.370055210 0.183805800 0.440824330 0.383925220 0.143676920 0.544238990 0.734200300 0.116418910 0.480898990 0.685651080 0.658514230 0.608460210 0.369254590 0.624366690 0.627562930 0.276856640 0.535072520 0.650394590 0.377985340 0.625159440 0.505794350 0.505523840 0.566932970 0.496815400 0.523133440 0.593972950 0.572855640 0.552444930 0.632369160 0.785068090 0.522390010 0.673217650 0.720900320 0.513593860 0.618649780 0.701753720 0.551995890 0.554166090 0.775937710 0.372601830 0.665140580 0.800299880 0.342237890 0.528741460 0.437462860 0.219143650 0.605623490 0.455472880 0.170434980 0.565227580 0.254240330 0.375573550 0.508433920 0.343035400 0.357695940 0.652729670 0.342062680 0.413699330 0.647236990 0.264529000 0.288053330 0.697753460 0.422963350 0.295357600 0.687486680 0.385103530 0.197673020 0.499160080 0.285144590 0.186490890 0.538783670 0.226400530 0.193522690 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) 0.36576402 0.56591326 0.41249537 0.36133168 0.45404230 0.55788319 0.45821198 0.49548463 0.39347169 0.62520072 0.62682260 0.35045955 0.59305071 0.53233513 0.50286316 0.63762658 0.73228522 0.50420446 0.34247439 0.53931184 0.52314911 0.42769429 0.57628599 0.40795084 0.23702166 0.54198765 0.55736590 0.19488418 0.45564687 0.69895843 0.21792207 0.39625321 0.51651449 0.58269125 0.56419445 0.38797044 0.61951521 0.71525791 0.38705835 0.57631662 0.43934710 0.24775138 0.54528689 0.30516306 0.31468527 0.64353327 0.33595677 0.31613142 0.35556355 0.59598244 0.59920320 0.28737597 0.53754342 0.51615138 0.44010907 0.61197113 0.50709322 0.43983507 0.62885780 0.32486012 0.53288579 0.60151221 0.38255715 0.58280268 0.49987823 0.32077342 0.56458308 0.73006011 0.37551106 0.64725127 0.76456800 0.31719926 0.21734429 0.46386631 0.59161435 0.21181994 0.41751874 0.40613998 0.14443440 0.49462870 0.71924207 0.58885461 0.36128880 0.29079283 0.68452986 0.38216440 0.26501667 0.52137779 0.26195127 0.22745849 0.35572093 0.53016017 0.36019080 0.35009537 0.61423724 0.39546159 0.38542076 0.61437549 0.58951553 0.35263581 0.41544499 0.50853262 0.34561017 0.44021279 0.62158147 0.39767410 0.45281480 0.56780642 0.49381305 0.50562289 0.39033874 0.44876622 0.47184376 0.33027752 0.45209273 0.46045159 0.44819010 0.47100846 0.62582215 0.51318369 0.47180840 0.62954349 0.31315559 0.23530261 0.58621667 0.63766298 0.20814777 0.57016084 0.48578128 0.18818325 0.38256416 0.71331922 0.22640929 0.48480959 0.76507313 0.26116817 0.35968613 0.52233421 0.18031345 0.35157857 0.54312542 0.23881819 0.43209109 0.37005521 0.18380580 0.44082433 0.38392522 0.14367692 0.54423899 0.73420030 0.11641891 0.48089899 0.68565108 0.65851423 0.60846021 0.36925459 0.62436669 0.62756293 0.27685664 0.53507252 0.65039459 0.37798534 0.62515944 0.50579435 0.50552384 0.56693297 0.49681540 0.52313344 0.59397295 0.57285564 0.55244493 0.63236916 0.78506809 0.52239001 0.67321765 0.72090032 0.51359386 0.61864978 0.70175372 0.55199589 0.55416609 0.77593771 0.37260183 0.66514058 0.80029988 0.34223789 0.52874146 0.43746286 0.21914365 0.60562349 0.45547288 0.17043498 0.56522758 0.25424033 0.37557355 0.50843392 0.34303540 0.35769594 0.65272967 0.34206268 0.41369933 0.64723699 0.26452900 0.28805333 0.69775346 0.42296335 0.29535760 0.68748668 0.38510353 0.19767302 0.49916008 0.28514459 0.18649089 0.53878367 0.22640053 0.19352269 position of ions in cartesian coordinates (Angst): 10.97292060 11.31826520 6.18743055 10.83995040 9.08084600 8.36824785 13.74635940 9.90969260 5.90207535 18.75602160 12.53645200 5.25689325 17.79152130 10.64670260 7.54294740 19.12879740 14.64570440 7.56306690 10.27423170 10.78623680 7.84723665 12.83082870 11.52571980 6.11926260 7.11064980 10.83975300 8.36048850 5.84652540 9.11293740 10.48437645 6.53766210 7.92506420 7.74771735 17.48073750 11.28388900 5.81955660 18.58545630 14.30515820 5.80587525 17.28949860 8.78694200 3.71627070 16.35860670 6.10326120 4.72027905 19.30599810 6.71913540 4.74197130 10.66690650 11.91964880 8.98804800 8.62127910 10.75086840 7.74227070 13.20327210 12.23942260 7.60639830 13.19505210 12.57715600 4.87290180 15.98657370 12.03024420 5.73835725 17.48408040 9.99756460 4.81160130 16.93749240 14.60120220 5.63266590 19.41753810 15.29136000 4.75798890 6.52032870 9.27732620 8.87421525 6.35459820 8.35037480 6.09209970 4.33303200 9.89257400 10.78863105 17.66563830 7.22577600 4.36189245 20.53589580 7.64328800 3.97525005 15.64133370 5.23902540 3.41187735 10.67162790 10.60320340 5.40286200 10.50286110 12.28474480 5.93192385 11.56262280 12.28750980 8.84273295 10.57907430 8.30889980 7.62798930 10.36830510 8.80425580 9.32372205 11.93022300 9.05629600 8.51709630 14.81439150 10.11245780 5.85508110 13.46298660 9.43687520 4.95416280 13.56278190 9.20903180 6.72285150 14.13025380 12.51644300 7.69775535 14.15425200 12.59086980 4.69733385 7.05907830 11.72433340 9.56494470 6.24443310 11.40321680 7.28671920 5.64549750 7.65128320 10.69978830 6.79227870 9.69619180 11.47609695 7.83504510 7.19372260 7.83501315 5.40940350 7.03157140 8.14688130 7.16454570 8.64182180 5.55082815 5.51417400 8.81648660 5.75887830 4.31030760 10.88477980 11.01300450 3.49256730 9.61797980 10.28476620 19.75542690 12.16920420 5.53881885 18.73100070 12.55125860 4.15284960 16.05217560 13.00789180 5.66978010 18.75478320 10.11588700 7.58285760 17.00798910 9.93630800 7.84700160 17.81918850 11.45711280 8.28667395 18.97107480 15.70136180 7.83585015 20.19652950 14.41800640 7.70390790 18.55949340 14.03507440 8.27993835 16.62498270 15.51875420 5.58902745 19.95421740 16.00599760 5.13356835 15.86224380 8.74925720 3.28715475 18.16870470 9.10945760 2.55652470 16.95682740 5.08480660 5.63360325 15.25301760 6.86070800 5.36543910 19.58189010 6.84125360 6.20548995 19.41710970 5.29058000 4.32079995 20.93260380 8.45926700 4.43036400 20.62460040 7.70207060 2.96509530 14.97480240 5.70289180 2.79736335 16.16351010 4.52801060 2.90284035 -------------------------------------------------------------------------------------------------------- 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 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2392 Maximum index for augmentation-charges 4250 (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 : 322 total energy-change (2. order) : 0.1512229E+04 (-0.4353855E+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 = 16141.33595007 -Hartree energ DENC = -21658.16608305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13745706 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04113915 eigenvalues EBANDS = -1040.96967121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.22874421 eV energy without entropy = 1512.18760506 energy(sigma->0) = 1512.21503116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1259279E+04 (-0.1181822E+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 = 16141.33595007 -Hartree energ DENC = -21658.16608305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13745706 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03867466 eigenvalues EBANDS = -2300.24573983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.95021109 eV energy without entropy = 252.91153643 energy(sigma->0) = 252.93731954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6096713E+03 (-0.6058217E+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 = 16141.33595007 -Hartree energ DENC = -21658.16608305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13745706 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02611453 eigenvalues EBANDS = -2909.90444079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.72105000 eV energy without entropy = -356.74716453 energy(sigma->0) = -356.72975484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7640644E+02 (-0.7608079E+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 = 16141.33595007 -Hartree energ DENC = -21658.16608305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13745706 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03308926 eigenvalues EBANDS = -2986.31786018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.12749466 eV energy without entropy = -433.16058392 energy(sigma->0) = -433.13852441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1789662E+01 (-0.1786215E+01) number of electron 184.0000038 magnetization augmentation part 8.2893185 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -21658.16608305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13745706 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03344412 eigenvalues EBANDS = -2988.10787732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91715694 eV energy without entropy = -434.95060106 energy(sigma->0) = -434.92830498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4583121E+02 (-0.1490803E+02) number of electron 184.0000028 magnetization augmentation part 6.4043653 magnetization Broyden mixing: rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01 rms(prec ) = 0.21170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 1.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22083.11943975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.40124184 PAW double counting = 10124.83301077 -9979.33445274 entropy T*S EENTRO = 0.04106339 eigenvalues EBANDS = -2537.48502315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08594397 eV energy without entropy = -389.12700736 energy(sigma->0) = -389.09963177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3469151E+01 (-0.1245197E+01) number of electron 184.0000027 magnetization augmentation part 6.1083058 magnetization Broyden mixing: rms(total) = 0.10366E+01 rms(broyden)= 0.10364E+01 rms(prec ) = 0.10613E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 1.2911 1.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22223.21673085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.59686286 PAW double counting = 15037.98542467 -14893.22080492 entropy T*S EENTRO = 0.04466250 eigenvalues EBANDS = -2401.38386312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61679320 eV energy without entropy = -385.66145570 energy(sigma->0) = -385.63168070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1413828E+01 (-0.2113597E+00) number of electron 184.0000028 magnetization augmentation part 6.2065911 magnetization Broyden mixing: rms(total) = 0.42968E+00 rms(broyden)= 0.42958E+00 rms(prec ) = 0.45028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2524 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22295.39638221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.55311284 PAW double counting = 17243.40564063 -17098.85725344 entropy T*S EENTRO = 0.04913050 eigenvalues EBANDS = -2331.53486942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.20296544 eV energy without entropy = -384.25209594 energy(sigma->0) = -384.21934227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5334251E+00 (-0.2085143E+00) number of electron 184.0000028 magnetization augmentation part 6.1786492 magnetization Broyden mixing: rms(total) = 0.12453E+00 rms(broyden)= 0.12430E+00 rms(prec ) = 0.14296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 2.3283 1.0642 1.0642 0.7738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22374.83298517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64371594 PAW double counting = 18868.80282709 -18724.55710548 entropy T*S EENTRO = 0.02547315 eigenvalues EBANDS = -2255.32912152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66954031 eV energy without entropy = -383.69501347 energy(sigma->0) = -383.67803137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.7310209E-01 (-0.1574754E-01) number of electron 184.0000027 magnetization augmentation part 6.1659002 magnetization Broyden mixing: rms(total) = 0.84919E-01 rms(broyden)= 0.84864E-01 rms(prec ) = 0.10141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2718 2.2711 1.2830 0.9765 0.9765 0.8521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22393.67771557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23842760 PAW double counting = 18999.11431679 -18854.85473837 entropy T*S EENTRO = 0.02411997 eigenvalues EBANDS = -2237.01850431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59643822 eV energy without entropy = -383.62055820 energy(sigma->0) = -383.60447821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3087405E-01 (-0.8015790E-02) number of electron 184.0000027 magnetization augmentation part 6.1639610 magnetization Broyden mixing: rms(total) = 0.57094E-01 rms(broyden)= 0.57036E-01 rms(prec ) = 0.72800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 2.1224 1.7668 1.1013 1.1013 0.7597 0.6828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22407.75252494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45516211 PAW double counting = 18978.53913418 -18834.21229512 entropy T*S EENTRO = 0.02804726 eigenvalues EBANDS = -2223.20074334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56556417 eV energy without entropy = -383.59361143 energy(sigma->0) = -383.57491326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1953047E-01 (-0.4920568E-02) number of electron 184.0000027 magnetization augmentation part 6.1658646 magnetization Broyden mixing: rms(total) = 0.45193E-01 rms(broyden)= 0.45071E-01 rms(prec ) = 0.58324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 2.2026 2.2026 1.0837 1.0837 0.8472 0.8472 0.4654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22422.77287970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70558721 PAW double counting = 18963.00683204 -18818.62935140 entropy T*S EENTRO = 0.02974921 eigenvalues EBANDS = -2208.46362672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54603370 eV energy without entropy = -383.57578291 energy(sigma->0) = -383.55595011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1044831E-01 (-0.3054915E-02) number of electron 184.0000027 magnetization augmentation part 6.1629501 magnetization Broyden mixing: rms(total) = 0.30888E-01 rms(broyden)= 0.30780E-01 rms(prec ) = 0.42275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 2.5590 2.5590 0.9977 0.9977 1.1107 1.1107 0.8574 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22435.30769189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93408479 PAW double counting = 18964.06864548 -18819.66866126 entropy T*S EENTRO = 0.03188703 eigenvalues EBANDS = -2196.17150520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53558539 eV energy without entropy = -383.56747242 energy(sigma->0) = -383.54621440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2792100E-02 (-0.1688062E-02) number of electron 184.0000027 magnetization augmentation part 6.1601793 magnetization Broyden mixing: rms(total) = 0.18779E-01 rms(broyden)= 0.18723E-01 rms(prec ) = 0.27365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 3.2588 2.5099 1.2080 1.1617 1.1617 0.9421 0.9421 0.8335 0.3932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22452.22809750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18402724 PAW double counting = 18946.98104712 -18802.55192683 entropy T*S EENTRO = 0.03309358 eigenvalues EBANDS = -2179.52859256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53279329 eV energy without entropy = -383.56588687 energy(sigma->0) = -383.54382448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6269756E-02 (-0.1139520E-02) number of electron 184.0000027 magnetization augmentation part 6.1572468 magnetization Broyden mixing: rms(total) = 0.12929E-01 rms(broyden)= 0.12892E-01 rms(prec ) = 0.18407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 3.7439 2.4727 1.5280 1.0224 1.0224 1.2522 1.1488 0.8375 0.8375 0.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22464.90581919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33787532 PAW double counting = 18931.90881020 -18787.46870580 entropy T*S EENTRO = 0.03566639 eigenvalues EBANDS = -2167.02454564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53906304 eV energy without entropy = -383.57472944 energy(sigma->0) = -383.55095184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1223666E-01 (-0.6366654E-03) number of electron 184.0000027 magnetization augmentation part 6.1584170 magnetization Broyden mixing: rms(total) = 0.17037E-01 rms(broyden)= 0.16998E-01 rms(prec ) = 0.21089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 4.1536 2.4149 1.8439 1.1094 1.1094 1.1496 1.1496 0.7896 0.7896 0.3914 0.5713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22473.85473136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37340633 PAW double counting = 18910.17758552 -18765.72749339 entropy T*S EENTRO = 0.04178241 eigenvalues EBANDS = -2158.13950488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55129970 eV energy without entropy = -383.59308212 energy(sigma->0) = -383.56522718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2534279E-02 (-0.4662184E-03) number of electron 184.0000027 magnetization augmentation part 6.1591498 magnetization Broyden mixing: rms(total) = 0.10411E-01 rms(broyden)= 0.10401E-01 rms(prec ) = 0.13394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 4.3731 2.4479 2.0266 1.0528 1.0528 1.1123 1.1123 0.8300 0.8300 0.6135 0.6135 0.3921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22476.40069461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38947713 PAW double counting = 18908.93829774 -18764.48675268 entropy T*S EENTRO = 0.04209120 eigenvalues EBANDS = -2155.61390842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55383398 eV energy without entropy = -383.59592518 energy(sigma->0) = -383.56786438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.3865697E-02 (-0.8768536E-04) number of electron 184.0000027 magnetization augmentation part 6.1583199 magnetization Broyden mixing: rms(total) = 0.58896E-02 rms(broyden)= 0.58786E-02 rms(prec ) = 0.85072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 5.3980 2.5414 2.4923 0.9869 0.9869 1.0829 1.0829 1.0123 1.0123 0.8307 0.7429 0.7429 0.3921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22478.41134538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39777843 PAW double counting = 18909.85226070 -18765.40089146 entropy T*S EENTRO = 0.04216927 eigenvalues EBANDS = -2153.61532691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55769968 eV energy without entropy = -383.59986895 energy(sigma->0) = -383.57175610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8450780E-02 (-0.7718681E-04) number of electron 184.0000027 magnetization augmentation part 6.1578346 magnetization Broyden mixing: rms(total) = 0.12263E-01 rms(broyden)= 0.12225E-01 rms(prec ) = 0.13699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 5.4074 2.6211 2.4885 0.8785 0.8785 1.1988 1.1988 0.9988 0.9988 1.0472 0.8118 0.8118 0.3921 0.5448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22482.15886608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41085211 PAW double counting = 18913.49508391 -18769.04334453 entropy T*S EENTRO = 0.04240253 eigenvalues EBANDS = -2149.88993406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56615046 eV energy without entropy = -383.60855299 energy(sigma->0) = -383.58028464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2717349E-02 (-0.6372552E-04) number of electron 184.0000027 magnetization augmentation part 6.1577153 magnetization Broyden mixing: rms(total) = 0.45601E-02 rms(broyden)= 0.45106E-02 rms(prec ) = 0.56960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 5.8723 2.9637 2.4847 1.8221 0.9867 0.9867 1.0555 1.0555 0.8780 0.8780 0.9619 0.8721 0.7567 0.3921 0.5390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22482.60295140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40703052 PAW double counting = 18913.09135572 -18768.63941640 entropy T*S EENTRO = 0.04375076 eigenvalues EBANDS = -2149.44629267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56886781 eV energy without entropy = -383.61261857 energy(sigma->0) = -383.58345140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6296733E-02 (-0.7143539E-04) number of electron 184.0000027 magnetization augmentation part 6.1579577 magnetization Broyden mixing: rms(total) = 0.76947E-02 rms(broyden)= 0.76795E-02 rms(prec ) = 0.88889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 6.2760 3.1750 2.4170 2.0944 0.8575 0.8575 0.9913 0.9913 1.1270 1.1270 1.0400 0.7648 0.7648 0.3921 0.6329 0.6329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.01013201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40166120 PAW double counting = 18916.11797566 -18771.66514923 entropy T*S EENTRO = 0.04538218 eigenvalues EBANDS = -2148.04255800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57516454 eV energy without entropy = -383.62054672 energy(sigma->0) = -383.59029194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2093065E-02 (-0.3017393E-04) number of electron 184.0000027 magnetization augmentation part 6.1575718 magnetization Broyden mixing: rms(total) = 0.36754E-02 rms(broyden)= 0.36651E-02 rms(prec ) = 0.44424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4865 6.4433 3.2306 2.3270 2.3113 0.8418 0.8418 1.1531 1.1531 1.0400 1.0400 1.0100 0.7807 0.7807 0.3921 0.6774 0.6236 0.6236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.66495205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40217618 PAW double counting = 18918.61445952 -18774.16175070 entropy T*S EENTRO = 0.04594606 eigenvalues EBANDS = -2147.39079228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57725761 eV energy without entropy = -383.62320367 energy(sigma->0) = -383.59257296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1149148E-02 (-0.1417918E-04) number of electron 184.0000027 magnetization augmentation part 6.1575520 magnetization Broyden mixing: rms(total) = 0.26678E-02 rms(broyden)= 0.26597E-02 rms(prec ) = 0.34603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 6.4398 3.2210 2.3204 2.3204 1.1589 1.1589 1.0407 1.0407 0.8475 0.8475 1.0035 0.7870 0.7870 0.3921 0.6761 0.6308 0.6308 0.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.95521359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40014350 PAW double counting = 18919.17781149 -18774.72471817 entropy T*S EENTRO = 0.04672549 eigenvalues EBANDS = -2147.10081114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57840676 eV energy without entropy = -383.62513224 energy(sigma->0) = -383.59398192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3817566E-04 (-0.4142430E-05) number of electron 184.0000027 magnetization augmentation part 6.1574398 magnetization Broyden mixing: rms(total) = 0.28432E-02 rms(broyden)= 0.28427E-02 rms(prec ) = 0.36138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 6.4562 3.1867 2.3309 2.3309 1.1638 1.1638 1.0451 1.0451 0.8510 0.8510 0.9957 0.7926 0.7926 0.3921 0.6647 0.6006 0.6006 0.1915 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.96684664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40014694 PAW double counting = 18919.16522143 -18774.71213395 entropy T*S EENTRO = 0.04677482 eigenvalues EBANDS = -2147.08926320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57844493 eV energy without entropy = -383.62521975 energy(sigma->0) = -383.59403654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.1459811E-04 (-0.6003766E-07) number of electron 184.0000027 magnetization augmentation part 6.1574365 magnetization Broyden mixing: rms(total) = 0.28228E-02 rms(broyden)= 0.28228E-02 rms(prec ) = 0.35942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 6.4940 3.2218 2.3344 2.3344 0.6637 0.6637 1.1432 1.1432 1.0586 1.0586 0.8438 0.8438 0.9826 0.7948 0.7948 0.6583 0.6244 0.6244 0.3921 0.3367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.96615203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40015537 PAW double counting = 18919.12946271 -18774.67632639 entropy T*S EENTRO = 0.04675730 eigenvalues EBANDS = -2147.08998295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57843033 eV energy without entropy = -383.62518763 energy(sigma->0) = -383.59401610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) : 0.8266360E-04 (-0.2758657E-05) number of electron 184.0000027 magnetization augmentation part 6.1575157 magnetization Broyden mixing: rms(total) = 0.28955E-02 rms(broyden)= 0.28949E-02 rms(prec ) = 0.36495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 6.6246 3.2459 2.3308 2.3308 1.2443 1.2443 1.1248 1.1248 0.8374 0.8374 1.0987 1.0306 1.0306 0.8623 0.8623 0.6999 0.6999 0.3921 0.5391 0.5391 0.4469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.96236932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39954607 PAW double counting = 18918.47745651 -18774.02347567 entropy T*S EENTRO = 0.04652267 eigenvalues EBANDS = -2147.09368360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57834767 eV energy without entropy = -383.62487034 energy(sigma->0) = -383.59385523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8021158E-03 (-0.5772429E-04) number of electron 184.0000027 magnetization augmentation part 6.1578865 magnetization Broyden mixing: rms(total) = 0.78854E-02 rms(broyden)= 0.78842E-02 rms(prec ) = 0.82899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 6.6133 3.2814 2.3514 2.3514 1.3284 1.3284 1.1299 1.1299 0.8226 0.8226 1.1286 1.0285 1.0285 0.8833 0.8833 0.7235 0.6471 0.6471 0.5424 0.5424 0.3921 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.20501333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39730158 PAW double counting = 18916.27468230 -18771.81653564 entropy T*S EENTRO = 0.04624638 eigenvalues EBANDS = -2146.85348673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57914979 eV energy without entropy = -383.62539616 energy(sigma->0) = -383.59456524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8025071E-03 (-0.1073776E-04) number of electron 184.0000027 magnetization augmentation part 6.1580973 magnetization Broyden mixing: rms(total) = 0.11549E-01 rms(broyden)= 0.11548E-01 rms(prec ) = 0.11986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 6.6257 3.2762 2.3430 2.3430 1.1864 1.1864 1.1695 1.1695 0.8382 0.8382 1.1461 1.0198 1.0198 0.8918 0.8918 0.7476 0.6435 0.6435 0.6184 0.6184 0.4745 0.3921 0.4035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.41058562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39490303 PAW double counting = 18915.18962216 -18770.72925269 entropy T*S EENTRO = 0.04690776 eigenvalues EBANDS = -2146.64920260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57995229 eV energy without entropy = -383.62686005 energy(sigma->0) = -383.59558821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) : 0.8488595E-04 (-0.2410935E-05) number of electron 184.0000027 magnetization augmentation part 6.1579767 magnetization Broyden mixing: rms(total) = 0.10376E-01 rms(broyden)= 0.10376E-01 rms(prec ) = 0.10810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 6.6425 3.3266 1.7895 2.3380 2.3380 1.0016 1.0016 1.1866 1.1866 0.8526 0.8526 1.1428 1.0240 1.0240 0.8917 0.8917 0.7782 0.7137 0.7137 0.6294 0.6294 0.3921 0.4064 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.36327056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39530226 PAW double counting = 18915.46870169 -18771.00910095 entropy T*S EENTRO = 0.04675962 eigenvalues EBANDS = -2146.69591513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57986741 eV energy without entropy = -383.62662702 energy(sigma->0) = -383.59545395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) : 0.1250584E-03 (-0.2214498E-05) number of electron 184.0000027 magnetization augmentation part 6.1578403 magnetization Broyden mixing: rms(total) = 0.87334E-02 rms(broyden)= 0.87333E-02 rms(prec ) = 0.91621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5520 7.0258 6.2708 3.7091 2.4601 2.4601 0.9113 0.9113 1.2526 1.2526 0.8532 0.8532 1.0738 1.0738 0.9669 0.9669 0.9484 0.9484 0.8352 0.8352 0.6800 0.6125 0.6125 0.3921 0.4877 0.4079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.29348595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39607117 PAW double counting = 18916.10920858 -18771.65081861 entropy T*S EENTRO = 0.04655212 eigenvalues EBANDS = -2146.76492533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57974235 eV energy without entropy = -383.62629447 energy(sigma->0) = -383.59525972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2392975E-03 (-0.6125318E-04) number of electron 184.0000027 magnetization augmentation part 6.1570346 magnetization Broyden mixing: rms(total) = 0.49921E-02 rms(broyden)= 0.49780E-02 rms(prec ) = 0.52151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6885 9.8684 7.3694 3.8577 2.4610 2.4610 0.9142 0.9142 1.1261 1.1261 0.8613 0.8613 1.2096 1.2096 1.0432 1.0432 1.0398 0.8949 0.8949 0.8986 0.6984 0.6984 0.5913 0.5913 0.3921 0.4724 0.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.87360928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39825574 PAW double counting = 18920.78862954 -18776.33735257 entropy T*S EENTRO = 0.04432009 eigenvalues EBANDS = -2147.17788083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57998165 eV energy without entropy = -383.62430174 energy(sigma->0) = -383.59475501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1972900E-03 (-0.7469686E-04) number of electron 184.0000027 magnetization augmentation part 6.1563481 magnetization Broyden mixing: rms(total) = 0.11780E-01 rms(broyden)= 0.11774E-01 rms(prec ) = 0.12055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6339 10.0393 7.3669 3.8594 2.4600 2.4600 0.9148 0.9148 1.1256 1.1256 0.8621 0.8621 1.2045 1.2045 1.0436 1.0436 1.0407 0.8961 0.8961 0.9028 0.6970 0.6970 0.5897 0.5897 0.3921 0.4728 0.4017 0.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.44932513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40029119 PAW double counting = 18924.21904507 -18779.77272066 entropy T*S EENTRO = 0.04242572 eigenvalues EBANDS = -2147.59755079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58017894 eV energy without entropy = -383.62260466 energy(sigma->0) = -383.59432084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4511383E-04 (-0.2819293E-04) number of electron 184.0000027 magnetization augmentation part 6.1565669 magnetization Broyden mixing: rms(total) = 0.99676E-02 rms(broyden)= 0.99673E-02 rms(prec ) = 0.10297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5816 9.9870 7.3606 3.8528 2.4639 2.4639 0.9120 0.9120 1.2431 1.2431 1.1001 1.1001 0.8596 0.8596 1.0418 1.0418 0.9608 0.9608 0.8830 0.8830 0.7000 0.7000 0.5944 0.5944 0.1988 0.4796 0.3921 0.4040 0.0933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.47241271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40029163 PAW double counting = 18924.18015198 -18779.73372177 entropy T*S EENTRO = 0.04250410 eigenvalues EBANDS = -2147.57469294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58022405 eV energy without entropy = -383.62272815 energy(sigma->0) = -383.59439208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3262269E-04 (-0.6528175E-06) number of electron 184.0000027 magnetization augmentation part 6.1565574 magnetization Broyden mixing: rms(total) = 0.97676E-02 rms(broyden)= 0.97676E-02 rms(prec ) = 0.10097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5335 8.5806 7.3880 3.9215 2.4345 2.4345 0.9393 0.9393 1.3540 1.3540 1.1353 1.1353 0.7812 0.7812 0.8541 0.8541 1.0061 1.0061 0.9422 0.9139 0.9139 0.8057 0.6951 0.6951 0.6056 0.6056 0.3921 0.4884 0.4058 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.46675258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40005473 PAW double counting = 18923.97769337 -18779.53098260 entropy T*S EENTRO = 0.04243341 eigenvalues EBANDS = -2147.58035867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58025667 eV energy without entropy = -383.62269008 energy(sigma->0) = -383.59440114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6060952E-03 (-0.8706459E-04) number of electron 184.0000027 magnetization augmentation part 6.1574202 magnetization Broyden mixing: rms(total) = 0.54506E-02 rms(broyden)= 0.54475E-02 rms(prec ) = 0.58567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5924 9.1429 7.3620 3.9282 2.3423 2.3423 2.0961 2.0961 0.8996 0.8996 1.1250 1.1250 1.2749 1.2749 0.8548 0.8548 1.0421 1.0421 0.9993 0.8999 0.8999 0.7662 0.6334 0.6334 0.6448 0.5934 0.5934 0.3921 0.4951 0.4073 0.1097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.67694782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39387138 PAW double counting = 18918.85455595 -18774.40068973 entropy T*S EENTRO = 0.04244284 eigenvalues EBANDS = -2147.37175105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58086277 eV energy without entropy = -383.62330561 energy(sigma->0) = -383.59501038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1125216E-02 (-0.8167692E-04) number of electron 184.0000027 magnetization augmentation part 6.1580709 magnetization Broyden mixing: rms(total) = 0.11754E-01 rms(broyden)= 0.11753E-01 rms(prec ) = 0.12107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6067 10.0646 7.3141 4.0147 2.4123 2.4123 2.3623 2.3623 0.9004 0.9004 1.1095 1.1095 1.2320 1.2320 0.8567 0.8567 1.0308 1.0308 1.0626 0.9029 0.9029 0.7727 0.6495 0.6495 0.6134 0.6134 0.5315 0.5315 0.3921 0.4700 0.4056 0.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.45730614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38540180 PAW double counting = 18911.46367766 -18767.00243473 entropy T*S EENTRO = 0.04130806 eigenvalues EBANDS = -2147.59029029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58198798 eV energy without entropy = -383.62329604 energy(sigma->0) = -383.59575734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.4894963E-03 (-0.4534011E-04) number of electron 184.0000027 magnetization augmentation part 6.1581864 magnetization Broyden mixing: rms(total) = 0.15009E-01 rms(broyden)= 0.15008E-01 rms(prec ) = 0.15459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5378 8.9079 7.3978 4.0665 2.2524 2.2524 2.3837 2.3837 0.9003 0.9003 0.5787 1.1134 1.1134 1.1796 1.1796 0.8573 0.8573 1.1075 1.0267 1.0267 0.8758 0.8758 0.8462 0.6087 0.6087 0.6572 0.6572 0.6037 0.6037 0.3921 0.4805 0.4064 0.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.18496704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38317884 PAW double counting = 18909.42806268 -18764.96501992 entropy T*S EENTRO = 0.04058575 eigenvalues EBANDS = -2147.86197346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58247748 eV energy without entropy = -383.62306323 energy(sigma->0) = -383.59600606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1152534E-03 (-0.1782919E-04) number of electron 184.0000027 magnetization augmentation part 6.1583515 magnetization Broyden mixing: rms(total) = 0.15938E-01 rms(broyden)= 0.15937E-01 rms(prec ) = 0.16373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 9.2010 7.3925 4.1295 2.3769 2.3769 2.2293 2.2293 0.8999 0.8999 1.1320 1.1320 1.1801 1.1801 0.8572 0.8572 1.1095 1.0265 1.0265 0.3867 0.3867 0.8768 0.8768 0.8540 0.6093 0.6093 0.6475 0.6475 0.6002 0.6002 0.3921 0.4795 0.4064 0.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.33360704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38383604 PAW double counting = 18909.92186090 -18765.45900965 entropy T*S EENTRO = 0.04096255 eigenvalues EBANDS = -2147.71406070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58236223 eV energy without entropy = -383.62332478 energy(sigma->0) = -383.59601641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.1917272E-04 (-0.9576906E-06) number of electron 184.0000027 magnetization augmentation part 6.1583083 magnetization Broyden mixing: rms(total) = 0.15766E-01 rms(broyden)= 0.15766E-01 rms(prec ) = 0.16196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 10.1685 7.4233 4.2114 2.4030 2.4030 2.1362 2.1362 0.8977 0.8977 1.1518 1.1518 0.7789 0.7789 1.1983 1.1983 0.8573 0.8573 1.1250 1.0250 1.0250 0.8801 0.8801 0.8474 0.6273 0.6273 0.6303 0.6303 0.6082 0.6082 0.3921 0.4818 0.4064 0.1096 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.30145169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38369818 PAW double counting = 18909.88612588 -18765.42329695 entropy T*S EENTRO = 0.04085709 eigenvalues EBANDS = -2147.74596957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58238140 eV energy without entropy = -383.62323849 energy(sigma->0) = -383.59600043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1931719E-03 (-0.6389381E-05) number of electron 184.0000027 magnetization augmentation part 6.1583113 magnetization Broyden mixing: rms(total) = 0.16477E-01 rms(broyden)= 0.16477E-01 rms(prec ) = 0.16942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 7.6375 6.1385 4.4638 2.9522 2.4177 2.4177 1.7266 1.7266 1.6745 0.9017 0.9017 1.1039 1.1039 1.2247 1.2247 0.8549 0.8549 1.0169 1.0169 0.7296 0.7296 0.8736 0.8736 0.6706 0.6706 0.7894 0.6294 0.6294 0.6509 0.5224 0.5224 0.3921 0.1096 0.4065 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.11368016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38272221 PAW double counting = 18909.50872957 -18765.04569249 entropy T*S EENTRO = 0.04031179 eigenvalues EBANDS = -2147.93262115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58257457 eV energy without entropy = -383.62288636 energy(sigma->0) = -383.59601183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.2173267E-03 (-0.2198033E-04) number of electron 184.0000027 magnetization augmentation part 6.1583049 magnetization Broyden mixing: rms(total) = 0.14818E-01 rms(broyden)= 0.14818E-01 rms(prec ) = 0.15230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 7.6580 5.7174 4.4435 3.5351 2.4329 2.4329 1.7178 1.7178 1.6605 0.9019 0.9019 1.1172 1.1172 1.2159 1.2159 0.8443 0.8443 0.8557 0.8557 1.0131 1.0131 0.8751 0.8751 0.7945 0.6651 0.6651 0.6255 0.6255 0.6155 0.6155 0.1096 0.3921 0.4841 0.4064 0.3802 0.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.52079574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38481011 PAW double counting = 18911.21755305 -18766.75560106 entropy T*S EENTRO = 0.04141804 eigenvalues EBANDS = -2147.52739731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58235724 eV energy without entropy = -383.62377528 energy(sigma->0) = -383.59616326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.9046029E-04 (-0.2441879E-04) number of electron 184.0000027 magnetization augmentation part 6.1581070 magnetization Broyden mixing: rms(total) = 0.12787E-01 rms(broyden)= 0.12787E-01 rms(prec ) = 0.13117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 7.9902 5.5044 5.5044 4.8239 2.8005 2.6416 1.5172 1.5172 1.7321 0.9015 0.9015 1.4827 1.2119 1.2119 0.8564 0.8564 1.0483 1.0483 1.0963 1.0963 0.7382 0.7382 0.8494 0.8494 0.7822 0.7302 0.7302 0.7204 0.5989 0.5989 0.1096 0.5160 0.5160 0.4831 0.3921 0.4052 0.4150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.59537347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38603024 PAW double counting = 18912.11025364 -18767.64951939 entropy T*S EENTRO = 0.04175608 eigenvalues EBANDS = -2147.45306954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58226678 eV energy without entropy = -383.62402286 energy(sigma->0) = -383.59618548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 371 total energy-change (2. order) : 0.2057892E-03 (-0.1132242E-03) number of electron 184.0000027 magnetization augmentation part 6.1577571 magnetization Broyden mixing: rms(total) = 0.81103E-02 rms(broyden)= 0.81046E-02 rms(prec ) = 0.84446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 8.0008 5.6699 5.6699 4.8160 2.7762 2.6712 1.8408 1.5238 1.5238 0.9015 0.9015 1.1971 1.1971 1.3950 0.8568 0.8568 1.0437 1.0437 1.0805 1.0805 0.7319 0.7319 0.8570 0.8570 0.8193 0.7325 0.7325 0.6976 0.5969 0.5969 0.5220 0.5220 0.1096 0.1347 0.4861 0.3921 0.4042 0.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.17061105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39132865 PAW double counting = 18916.00427134 -18771.54732691 entropy T*S EENTRO = 0.04457474 eigenvalues EBANDS = -2146.88195343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58206099 eV energy without entropy = -383.62663574 energy(sigma->0) = -383.59691924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2846464E-04 (-0.9669024E-04) number of electron 184.0000027 magnetization augmentation part 6.1575707 magnetization Broyden mixing: rms(total) = 0.49715E-02 rms(broyden)= 0.49682E-02 rms(prec ) = 0.53110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 8.0431 6.1760 6.1760 4.8757 2.7119 2.7119 1.9006 1.5421 1.5421 0.9014 0.9014 1.1365 1.1365 1.2602 1.0588 1.0588 0.8582 0.8582 1.0491 1.0491 0.9364 0.7158 0.7158 0.8267 0.8267 0.7321 0.7321 0.6425 0.5981 0.5981 0.5130 0.5130 0.1096 0.1998 0.4734 0.3921 0.4063 0.4072 0.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.31151466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39282208 PAW double counting = 18917.13494003 -18772.67932432 entropy T*S EENTRO = 0.04541050 eigenvalues EBANDS = -2146.74202182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58203253 eV energy without entropy = -383.62744303 energy(sigma->0) = -383.59716936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.1100971E-03 (-0.2225428E-04) number of electron 184.0000027 magnetization augmentation part 6.1573033 magnetization Broyden mixing: rms(total) = 0.42584E-02 rms(broyden)= 0.42553E-02 rms(prec ) = 0.47010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 8.0433 6.1239 6.1239 4.8788 2.7321 2.7076 1.8960 1.5726 1.5726 0.9014 0.9014 1.1353 1.1353 1.2355 1.0659 1.0659 0.8579 0.8579 1.0471 1.0471 0.9516 0.7152 0.7152 0.8351 0.8351 0.0857 0.7273 0.7273 0.6307 0.5956 0.5956 0.5454 0.5454 0.1096 0.1741 0.3921 0.4736 0.4062 0.4320 0.4320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.45174069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39496223 PAW double counting = 18918.95155095 -18774.49823240 entropy T*S EENTRO = 0.04639986 eigenvalues EBANDS = -2146.60251804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58192243 eV energy without entropy = -383.62832229 energy(sigma->0) = -383.59738905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.5261297E-04 (-0.5121232E-05) number of electron 184.0000027 magnetization augmentation part 6.1572399 magnetization Broyden mixing: rms(total) = 0.40026E-02 rms(broyden)= 0.40023E-02 rms(prec ) = 0.43976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 8.0171 5.7604 5.7604 4.8895 2.7023 2.7023 1.6512 1.6512 1.7949 0.9014 0.9014 0.5302 1.1192 1.1192 1.0896 1.0896 1.1530 1.1530 0.8570 0.8570 1.0118 1.0118 0.7220 0.7220 0.7879 0.7879 0.7508 0.7508 0.5538 0.5538 0.6463 0.6033 0.6033 0.1096 0.1533 0.4865 0.4865 0.3921 0.4764 0.4063 0.4230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.38342760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39455831 PAW double counting = 18918.50206176 -18774.04833621 entropy T*S EENTRO = 0.04597970 eigenvalues EBANDS = -2146.67046666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58197505 eV energy without entropy = -383.62795474 energy(sigma->0) = -383.59730161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.7870345E-04 (-0.8087229E-05) number of electron 184.0000027 magnetization augmentation part 6.1572990 magnetization Broyden mixing: rms(total) = 0.38720E-02 rms(broyden)= 0.38707E-02 rms(prec ) = 0.42093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 8.0517 4.9327 4.7981 4.7981 2.7578 2.6379 1.7806 1.7806 1.1475 1.8782 0.9014 0.9014 1.1127 1.1127 1.2123 1.2123 1.1246 1.1246 0.8557 0.8557 0.7252 0.7252 0.9637 0.9637 0.7421 0.7421 0.7532 0.7532 0.5748 0.5748 0.6319 0.6027 0.6027 0.5662 0.5662 0.3921 0.4730 0.4062 0.4532 0.4532 0.1096 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.23923970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39352434 PAW double counting = 18917.46588150 -18773.01120574 entropy T*S EENTRO = 0.04512109 eigenvalues EBANDS = -2146.81379091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58205375 eV energy without entropy = -383.62717484 energy(sigma->0) = -383.59709411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.2061467E-03 (-0.4154308E-04) number of electron 184.0000027 magnetization augmentation part 6.1574182 magnetization Broyden mixing: rms(total) = 0.58656E-02 rms(broyden)= 0.58621E-02 rms(prec ) = 0.60587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 8.0076 8.0935 5.0822 2.7123 2.7123 1.9239 1.9239 1.8435 1.8435 1.8030 0.9013 0.9013 1.2629 1.2629 1.1089 1.1089 1.1370 1.1370 0.8571 0.8571 0.7510 0.7510 0.9467 0.9467 0.8539 0.8539 0.6335 0.6335 0.6869 0.6869 0.6156 0.6156 0.6642 0.6009 0.6009 0.1096 0.1549 0.4753 0.4753 0.3921 0.4893 0.4064 0.4553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.95583209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39109058 PAW double counting = 18915.28593728 -18770.82870318 entropy T*S EENTRO = 0.04345048 eigenvalues EBANDS = -2147.09585864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58225990 eV energy without entropy = -383.62571038 energy(sigma->0) = -383.59674339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.2344824E-03 (-0.4735719E-04) number of electron 184.0000027 magnetization augmentation part 6.1575466 magnetization Broyden mixing: rms(total) = 0.91209E-02 rms(broyden)= 0.91194E-02 rms(prec ) = 0.93197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 8.5233 8.0869 5.1367 2.7287 2.7287 1.8922 1.8922 1.8408 1.8408 1.8289 0.9013 0.9013 1.2830 1.2830 1.1160 1.1160 1.1383 1.1383 0.8036 0.8036 0.8576 0.8576 0.9260 0.9260 0.8727 0.8727 0.6497 0.6497 0.7005 0.7005 0.5986 0.5986 0.6817 0.6093 0.6093 0.1096 0.1549 0.4999 0.4999 0.3921 0.4704 0.4063 0.4085 0.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.67285090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38859032 PAW double counting = 18913.45038139 -18768.99123847 entropy T*S EENTRO = 0.04218372 eigenvalues EBANDS = -2147.37721609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58249438 eV energy without entropy = -383.62467809 energy(sigma->0) = -383.59655562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8705034E-04 (-0.1527486E-04) number of electron 184.0000027 magnetization augmentation part 6.1576952 magnetization Broyden mixing: rms(total) = 0.11316E-01 rms(broyden)= 0.11316E-01 rms(prec ) = 0.11505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 9.5761 8.0919 5.1145 2.0618 2.0618 2.9624 2.0952 2.0952 2.0205 1.2707 1.2707 0.6597 0.6597 1.3177 1.3177 1.0391 1.0391 0.8630 0.8630 0.6377 0.6377 0.5220 0.5220 0.8372 0.8372 0.1094 0.1546 0.7145 0.7145 0.6356 0.6356 0.7194 0.6964 0.4571 0.4571 0.5700 0.4009 0.4009 0.4137 0.4137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.60475202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38807758 PAW double counting = 18912.89082648 -18768.43113523 entropy T*S EENTRO = 0.04194240 eigenvalues EBANDS = -2147.44519630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58258143 eV energy without entropy = -383.62452383 energy(sigma->0) = -383.59656223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 371 total energy-change (2. order) :-0.1403219E-03 (-0.9431405E-05) number of electron 184.0000027 magnetization augmentation part 6.1577760 magnetization Broyden mixing: rms(total) = 0.13034E-01 rms(broyden)= 0.13034E-01 rms(prec ) = 0.13237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 10.3575 8.0803 5.1714 2.9515 1.6913 1.6913 2.0923 2.0923 1.9662 1.0045 1.0045 1.2909 1.2909 1.3490 1.3490 1.0393 1.0393 0.8778 0.8778 0.5850 0.5850 0.6463 0.6463 0.8486 0.8486 0.1072 0.1512 0.7291 0.7291 0.7231 0.6512 0.6512 0.5174 0.5174 0.6498 0.5767 0.3214 0.3214 0.4250 0.4250 0.3975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.40136930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38686902 PAW double counting = 18912.04038281 -18767.57954509 entropy T*S EENTRO = 0.04123599 eigenvalues EBANDS = -2147.64795084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58272175 eV energy without entropy = -383.62395774 energy(sigma->0) = -383.59646708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7133682E-04 (-0.9994958E-05) number of electron 184.0000027 magnetization augmentation part 6.1578209 magnetization Broyden mixing: rms(total) = 0.14049E-01 rms(broyden)= 0.14049E-01 rms(prec ) = 0.14293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 9.5412 8.0960 5.1865 2.7826 2.9866 2.0692 2.0692 2.0499 1.2608 1.2608 0.4280 0.4280 1.2768 1.2768 1.3410 1.3410 1.0266 1.0266 0.8586 0.8586 0.5640 0.5640 0.6572 0.6572 0.8546 0.8546 0.1098 0.1583 0.7525 0.7056 0.7056 0.6569 0.6569 0.5126 0.5126 0.6403 0.5747 0.3620 0.3620 0.4185 0.4185 0.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.31256109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38628573 PAW double counting = 18911.69711623 -18767.23579967 entropy T*S EENTRO = 0.04097744 eigenvalues EBANDS = -2147.73646740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58279309 eV energy without entropy = -383.62377053 energy(sigma->0) = -383.59645223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1191616E-03 (-0.6309178E-05) number of electron 184.0000027 magnetization augmentation part 6.1578453 magnetization Broyden mixing: rms(total) = 0.12957E-01 rms(broyden)= 0.12957E-01 rms(prec ) = 0.13189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 9.3669 8.0983 5.1870 3.8298 2.9868 2.0704 2.0704 1.4997 1.4997 2.0449 1.2741 1.2741 1.3376 1.3376 1.0317 1.0317 0.2627 0.2627 0.8549 0.8549 0.6550 0.6550 0.5815 0.5815 0.0946 0.0946 0.8546 0.8546 0.1541 0.6573 0.6573 0.7342 0.7137 0.7137 0.5130 0.5130 0.6457 0.5814 0.3543 0.3543 0.4267 0.4267 0.3987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.49597237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38736847 PAW double counting = 18912.50270774 -18768.04231892 entropy T*S EENTRO = 0.04155481 eigenvalues EBANDS = -2147.55366931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58267393 eV energy without entropy = -383.62422874 energy(sigma->0) = -383.59652553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) : 0.1191645E-03 (-0.1663278E-04) number of electron 184.0000027 magnetization augmentation part 6.1577779 magnetization Broyden mixing: rms(total) = 0.11395E-01 rms(broyden)= 0.11395E-01 rms(prec ) = 0.11595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 8.2365 8.1206 5.4789 5.2258 2.9956 2.0712 2.0712 1.5346 1.5346 1.9812 1.3483 1.3483 0.5562 0.5562 1.3441 1.3441 1.0391 1.0391 0.8591 0.8591 0.6634 0.6634 0.6352 0.6352 0.8519 0.8519 0.3826 0.3826 0.1111 0.1582 0.7445 0.7043 0.7043 0.6400 0.6400 0.5295 0.5295 0.5927 0.5927 0.4115 0.4115 0.4417 0.3995 0.4157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.70705213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38866862 PAW double counting = 18913.40616756 -18768.94686283 entropy T*S EENTRO = 0.04231387 eigenvalues EBANDS = -2147.34344551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58255476 eV energy without entropy = -383.62486863 energy(sigma->0) = -383.59665938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3014023E-04 (-0.9638021E-05) number of electron 184.0000027 magnetization augmentation part 6.1577417 magnetization Broyden mixing: rms(total) = 0.10457E-01 rms(broyden)= 0.10457E-01 rms(prec ) = 0.10637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 10.0178 6.4306 4.1486 4.0981 1.7845 1.7845 1.9788 1.8206 1.8206 1.5900 1.5900 0.5914 0.5914 0.9040 0.9040 1.1720 1.1720 1.0350 1.0350 0.7816 0.7816 0.5883 0.5883 0.0933 0.1584 0.4590 0.4590 0.6625 0.6625 0.5176 0.5176 0.6984 0.6198 0.6198 0.6101 0.4745 0.4745 0.3388 0.3388 0.4001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22484.81070716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38901701 PAW double counting = 18913.63461299 -18769.17555768 entropy T*S EENTRO = 0.04269634 eigenvalues EBANDS = -2147.24024178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58252462 eV energy without entropy = -383.62522097 energy(sigma->0) = -383.59675674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.2350205E-03 (-0.3731572E-04) number of electron 184.0000027 magnetization augmentation part 6.1575562 magnetization Broyden mixing: rms(total) = 0.72825E-02 rms(broyden)= 0.72792E-02 rms(prec ) = 0.75464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 7.8962 7.8962 6.5741 4.1479 1.7199 1.7199 1.7244 1.7244 1.8012 1.8012 1.7247 0.6171 0.6171 0.9104 0.9104 1.1698 1.1698 1.0502 1.0502 0.7553 0.7553 0.5781 0.5781 0.0949 0.6087 0.6087 0.1531 0.4707 0.4707 0.6533 0.6533 0.2874 0.2874 0.4234 0.4234 0.6940 0.5714 0.5714 0.5842 0.5624 0.5624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.26296009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39231276 PAW double counting = 18915.71206450 -18771.25545710 entropy T*S EENTRO = 0.04479549 eigenvalues EBANDS = -2146.79070081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58228960 eV energy without entropy = -383.62708510 energy(sigma->0) = -383.59722143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1452716E-03 (-0.5355375E-04) number of electron 184.0000027 magnetization augmentation part 6.1576245 magnetization Broyden mixing: rms(total) = 0.63119E-02 rms(broyden)= 0.63077E-02 rms(prec ) = 0.66354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 8.2002 8.2002 6.6355 4.1442 1.7147 1.7147 2.0981 1.7699 1.7699 1.6145 1.6145 0.9563 0.9563 0.6564 0.6564 1.1673 1.1673 1.0503 1.0503 0.7569 0.7569 0.6372 0.6372 0.5598 0.5598 0.1005 0.1453 0.2417 0.2417 0.4428 0.4428 0.6550 0.6550 0.2963 0.6348 0.6348 0.4496 0.4496 0.6300 0.5656 0.5406 0.5406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.58560272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39405159 PAW double counting = 18916.68786459 -18772.23253121 entropy T*S EENTRO = 0.04645095 eigenvalues EBANDS = -2146.47003321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58214433 eV energy without entropy = -383.62859528 energy(sigma->0) = -383.59762798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3410752E-04 (-0.1927628E-04) number of electron 184.0000027 magnetization augmentation part 6.1574651 magnetization Broyden mixing: rms(total) = 0.53063E-02 rms(broyden)= 0.53049E-02 rms(prec ) = 0.56960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 8.2659 8.2659 6.6908 4.1448 2.1557 1.7379 1.7379 1.8050 1.8050 1.6030 1.6030 0.9544 0.9544 1.1591 1.1591 0.6162 0.6162 1.0427 1.0427 0.7660 0.7660 0.6354 0.6354 0.5562 0.5562 0.0973 0.2520 0.2520 0.1522 0.6481 0.6481 0.4448 0.4448 0.6255 0.6255 0.6285 0.2912 0.2912 0.5708 0.5250 0.5250 0.4434 0.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.66105478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39451445 PAW double counting = 18916.89321470 -18772.43810544 entropy T*S EENTRO = 0.04686014 eigenvalues EBANDS = -2146.39519495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58211022 eV energy without entropy = -383.62897036 energy(sigma->0) = -383.59773027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) : 0.1406982E-04 (-0.5357751E-06) number of electron 184.0000027 magnetization augmentation part 6.1574652 magnetization Broyden mixing: rms(total) = 0.54946E-02 rms(broyden)= 0.54945E-02 rms(prec ) = 0.58874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 7.7551 7.7551 6.6804 4.1507 1.3152 2.1874 1.6542 1.6542 1.6943 1.6943 1.7285 1.7285 0.9748 0.9748 1.1582 1.1582 1.0505 1.0505 0.0998 0.7400 0.7400 0.5969 0.5969 0.0018 0.6074 0.6074 0.4012 0.4012 0.1544 0.1544 0.6635 0.6635 0.6200 0.6218 0.6218 0.6254 0.6254 0.4469 0.4469 0.3013 0.3013 0.4992 0.4349 0.4349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.68304186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39446317 PAW double counting = 18916.74086154 -18772.28567007 entropy T*S EENTRO = 0.04695823 eigenvalues EBANDS = -2146.37332283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58209615 eV energy without entropy = -383.62905439 energy(sigma->0) = -383.59774890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 172 total energy-change (2. order) : 0.6848741E-05 (-0.1821064E-06) number of electron 184.0000027 magnetization augmentation part 6.1574652 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16141.33595007 -Hartree energ DENC = -22485.68960975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39448214 PAW double counting = 18916.74608735 -18772.29090665 entropy T*S EENTRO = 0.04699822 eigenvalues EBANDS = -2146.36679628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58208930 eV energy without entropy = -383.62908753 energy(sigma->0) = -383.59775538 -------------------------------------------------------------------------------------------------------- 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 -57.1366 2 -57.2004 3 -57.2388 4 -58.0088 5 -57.9196 6 -58.3386 7 -92.8297 8 -92.9035 9 -93.1099 10 -92.9383 11 -92.9126 12 -93.6311 13 -93.9235 14 -93.4336 15 -93.0287 16 -93.1808 17 -79.1285 18 -79.6527 19 -79.8431 20 -79.4763 21 -80.1180 22 -80.1813 23 -80.8856 24 -80.5973 25 -72.1049 26 -72.3067 27 -72.4653 28 -72.1942 29 -72.6998 30 -72.3437 31 -41.2424 32 -41.1555 33 -43.2306 34 -41.0206 35 -40.9882 36 -41.0460 37 -41.1450 38 -41.1360 39 -41.1506 40 -44.1731 41 -43.7446 42 -39.8759 43 -39.7977 44 -39.9552 45 -39.9462 46 -39.8784 47 -39.9266 48 -43.0093 49 -43.0325 50 -43.1397 51 -43.1599 52 -42.1318 53 -42.0551 54 -44.0898 55 -41.7212 56 -41.6658 57 -41.7624 58 -42.1493 59 -42.1230 60 -42.1013 61 -45.1743 62 -45.0117 63 -40.1928 64 -40.1549 65 -40.1076 66 -40.0850 67 -40.1146 68 -40.1146 69 -43.4428 70 -43.4050 71 -43.0601 72 -43.0761 E-fermi : -5.3164 XC(G=0): -1.0430 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4070 2.00000 2 -24.8787 2.00000 3 -24.6505 2.00000 4 -24.3373 2.00000 5 -24.0974 2.00000 6 -23.9139 2.00000 7 -23.7444 2.00000 8 -23.3753 2.00000 9 -20.8628 2.00000 10 -20.6317 2.00000 11 -20.5040 2.00000 12 -20.4521 2.00000 13 -19.8256 2.00000 14 -19.6603 2.00000 15 -17.6412 2.00000 16 -17.1648 2.00000 17 -16.7672 2.00000 18 -16.7223 2.00000 19 -16.2715 2.00000 20 -15.9186 2.00000 21 -14.1992 2.00000 22 -13.7883 2.00000 23 -13.4638 2.00000 24 -13.0485 2.00000 25 -12.9653 2.00000 26 -12.8793 2.00000 27 -12.6999 2.00000 28 -12.6070 2.00000 29 -12.1918 2.00000 30 -12.1407 2.00000 31 -11.8450 2.00000 32 -11.6346 2.00000 33 -11.5711 2.00000 34 -11.4895 2.00000 35 -11.4342 2.00000 36 -11.4212 2.00000 37 -10.9452 2.00000 38 -10.5961 2.00000 39 -10.4558 2.00000 40 -10.4093 2.00000 41 -10.2149 2.00000 42 -10.0984 2.00000 43 -9.8829 2.00000 44 -9.7998 2.00000 45 -9.7591 2.00000 46 -9.7184 2.00000 47 -9.6540 2.00000 48 -9.5658 2.00000 49 -9.5182 2.00000 50 -9.4868 2.00000 51 -9.3218 2.00000 52 -9.2332 2.00000 53 -9.1703 2.00000 54 -9.0934 2.00000 55 -8.9844 2.00000 56 -8.8983 2.00000 57 -8.8535 2.00000 58 -8.7949 2.00000 59 -8.6762 2.00000 60 -8.5420 2.00000 61 -8.5214 2.00000 62 -8.4982 2.00000 63 -8.4271 2.00000 64 -8.3121 2.00000 65 -8.2564 2.00000 66 -8.1824 2.00000 67 -8.0224 2.00000 68 -7.8506 2.00000 69 -7.8202 2.00000 70 -7.7089 2.00000 71 -7.6032 2.00000 72 -7.5196 2.00000 73 -7.4406 2.00000 74 -7.4116 2.00000 75 -7.2726 2.00000 76 -7.2441 2.00000 77 -7.2273 2.00000 78 -7.2102 2.00000 79 -7.0640 2.00000 80 -6.8818 2.00000 81 -6.7280 2.00000 82 -6.5462 2.00000 83 -6.4785 2.00000 84 -6.4248 2.00000 85 -6.2811 2.00000 86 -6.2328 2.00000 87 -6.1741 2.00000 88 -5.8194 2.00217 89 -5.6700 2.03140 90 -5.5187 2.05258 91 -5.5037 2.03445 92 -5.4457 1.87940 93 -1.0926 -0.00000 94 -0.6288 -0.00000 95 -0.4402 -0.00000 96 -0.3686 -0.00000 97 -0.3357 -0.00000 98 -0.2112 -0.00000 99 -0.1187 -0.00000 100 0.0992 0.00000 101 0.1257 0.00000 102 0.1342 0.00000 103 0.1794 0.00000 104 0.2892 0.00000 105 0.3147 0.00000 106 0.3649 0.00000 107 0.4245 0.00000 108 0.4399 0.00000 109 0.4903 0.00000 110 0.5273 0.00000 111 0.5502 0.00000 112 0.5980 0.00000 113 0.6225 0.00000 114 0.6318 0.00000 115 0.7140 0.00000 116 0.7245 0.00000 117 0.7405 0.00000 118 0.7781 0.00000 119 0.8124 0.00000 120 0.8619 0.00000 121 0.8846 0.00000 122 0.9174 0.00000 123 0.9459 0.00000 124 0.9585 0.00000 125 0.9882 0.00000 126 1.0209 0.00000 127 1.0433 0.00000 128 1.0615 0.00000 129 1.0826 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.152 13.499 0.001 -0.003 -0.002 -0.002 0.009 0.005 13.499 17.949 0.001 -0.004 -0.002 -0.002 0.012 0.007 0.001 0.001 -4.293 -0.002 0.001 8.401 0.004 -0.002 -0.003 -0.004 -0.002 -4.288 -0.002 0.004 8.392 0.004 -0.002 -0.002 0.001 -0.002 -4.287 -0.002 0.004 8.389 -0.002 -0.002 8.401 0.004 -0.002 -18.573 -0.008 0.004 0.009 0.012 0.004 8.392 0.004 -0.008 -18.557 -0.007 0.005 0.007 -0.002 0.004 8.389 0.004 -0.007 -18.551 total augmentation occupancy for first ion, spin component: 1 7.233 -3.061 0.054 -0.173 -0.118 0.008 -0.027 -0.018 -3.061 1.321 -0.039 0.139 0.088 -0.004 0.015 0.010 0.054 -0.039 1.590 -0.003 0.001 0.139 0.005 -0.003 -0.173 0.139 -0.003 1.597 -0.009 0.005 0.129 0.003 -0.118 0.088 0.001 -0.009 1.594 -0.003 0.003 0.125 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000 -0.018 0.010 -0.003 0.003 0.125 -0.000 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 4699.68098 5590.99148 5850.65114 1737.26102 966.32288 -2186.35729 Hartree 6444.84447 7665.41274 8376.55489 1472.86188 794.85148 -2004.72948 E(xc) -723.12606 -723.92526 -725.14516 0.71055 0.40214 -0.18814 Local -13078.70907-15233.46101-16263.18853 -3184.47166 -1733.88589 4195.82799 n-local -65.83553 -62.78047 -66.53837 0.54525 0.48512 0.46415 augment 8.19940 9.72797 13.51437 -1.34527 -1.09529 -0.15851 Kinetic 2692.26458 2730.40639 2789.74495 -24.34435 -27.00540 -4.89161 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.9184896 -10.8654087 -11.6439796 1.2174242 0.0750521 -0.0328901 in kB -1.7656866 -1.9342568 -2.0728578 0.2167255 0.0133608 -0.0058551 external PRESSURE = -1.9242671 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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10.11589 7.58286 0.010695 -0.018670 0.036515 17.00799 9.93631 7.84700 -0.008983 0.010710 -0.017034 17.81919 11.45711 8.28667 -0.004897 0.009680 -0.000135 18.97107 15.70136 7.83585 0.000130 -0.004740 -0.001662 20.19653 14.41801 7.70391 0.001913 -0.003492 0.000255 18.55949 14.03507 8.27994 -0.000666 -0.001491 -0.001191 16.62498 15.51875 5.58903 -0.008598 -0.003805 -0.002257 19.95422 16.00600 5.13357 -0.005827 -0.003016 -0.007377 15.86224 8.74926 3.28715 -0.028226 0.005622 -0.010578 18.16870 9.10946 2.55652 -0.000722 0.005566 -0.004568 16.95683 5.08481 5.63360 0.005049 0.009562 0.019722 15.25302 6.86071 5.36544 -0.014249 0.023079 0.022338 19.58189 6.84125 6.20549 0.005155 0.004383 -0.006188 19.41711 5.29058 4.32080 0.014773 0.002835 -0.002708 20.93260 8.45927 4.43036 0.017157 0.016754 0.004370 20.62460 7.70207 2.96510 0.002387 0.007034 -0.021812 14.97480 5.70289 2.79736 0.029809 -0.017081 0.033980 16.16351 4.52801 2.90284 -0.016683 0.045255 0.036009 ----------------------------------------------------------------------------------- total drift: 0.014593 0.026046 -0.016525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5820893029 eV energy without entropy= -383.6290875266 energy(sigma->0) = -383.59775538 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.493 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.674 1.515 0.018 2.207 4 0.672 1.498 0.013 2.182 5 0.672 1.507 0.017 2.196 6 0.671 1.505 0.017 2.193 7 0.667 0.957 0.331 1.955 8 0.673 0.953 0.308 1.935 9 0.673 0.966 0.276 1.915 10 0.679 0.982 0.236 1.896 11 0.680 0.981 0.236 1.897 12 0.665 0.960 0.336 1.961 13 0.672 0.959 0.317 1.947 14 0.672 0.964 0.276 1.913 15 0.678 0.982 0.237 1.896 16 0.679 0.978 0.238 1.895 17 1.244 2.950 0.011 4.205 18 1.233 2.979 0.004 4.216 19 1.244 2.942 0.010 4.196 20 1.248 2.935 0.011 4.194 21 1.244 2.953 0.010 4.207 22 1.230 2.990 0.004 4.223 23 1.241 2.955 0.010 4.205 24 1.245 2.945 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.962 2.239 0.014 3.214 27 0.965 2.229 0.014 3.208 28 0.974 2.197 0.006 3.177 29 0.960 2.244 0.014 3.217 30 0.962 2.236 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.166 38 0.162 0.002 0.000 0.165 39 0.163 0.002 0.000 0.165 40 0.155 0.006 0.000 0.161 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.147 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.79 3.03 91.92 total amount of memory used by VASP MPI-rank0 1508467. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 396.403 User time (sec): 387.986 System time (sec): 8.417 Elapsed time (sec): 396.552 Maximum memory used (kb): 3067408. Average memory used (kb): N/A Minor page faults: 391860 Major page faults: 0 Voluntary context switches: 4607