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 02:44:43 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 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.357 0.444 0.559- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.455 0.487 0.394- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.629 0.636 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.597 0.542 0.502- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.339 0.530 0.524- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.424 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.233 0.533 0.558- 43 1.49 42 1.49 18 1.63 25 1.75 10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.214 0.387 0.517- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.586 0.574 0.387- 22 1.63 21 1.67 5 1.87 4 1.88 13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.647 0.346 0.315- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.352 0.586 0.600- 33 0.98 7 1.65 18 0.284 0.528 0.517- 9 1.63 7 1.66 19 0.436 0.602 0.508- 40 0.97 8 1.69 20 0.436 0.619 0.326- 41 0.98 8 1.66 21 0.536 0.611 0.382- 54 0.99 12 1.67 22 0.586 0.510 0.320- 12 1.63 14 1.64 23 0.568 0.740 0.375- 61 0.97 13 1.68 24 0.651 0.774 0.316- 62 0.97 13 1.66 25 0.214 0.454 0.592- 9 1.75 10 1.76 11 1.76 26 0.208 0.408 0.407- 48 1.02 49 1.02 11 1.72 27 0.141 0.485 0.720- 50 1.02 51 1.02 10 1.73 28 0.593 0.371 0.290- 14 1.73 16 1.76 15 1.76 29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72 30 0.525 0.272 0.227- 71 1.02 72 1.02 15 1.72 31 0.352 0.520 0.361- 1 1.10 32 0.346 0.605 0.396- 1 1.10 33 0.382 0.605 0.590- 17 0.98 34 0.349 0.406 0.509- 2 1.10 35 0.342 0.431 0.622- 2 1.10 36 0.394 0.443 0.569- 2 1.10 37 0.491 0.496 0.391- 3 1.10 38 0.445 0.462 0.331- 3 1.10 39 0.448 0.451 0.449- 3 1.10 40 0.467 0.616 0.514- 19 0.97 41 0.468 0.620 0.314- 20 0.98 42 0.232 0.577 0.638- 9 1.49 43 0.204 0.561 0.487- 9 1.49 44 0.184 0.373 0.714- 10 1.49 45 0.223 0.475 0.766- 10 1.49 46 0.257 0.350 0.523- 11 1.49 47 0.177 0.342 0.544- 11 1.49 48 0.235 0.423 0.371- 26 1.02 49 0.180 0.431 0.385- 26 1.02 50 0.140 0.535 0.735- 27 1.02 51 0.113 0.471 0.687- 27 1.02 52 0.662 0.618 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.11 54 0.539 0.660 0.377- 21 0.99 55 0.629 0.515 0.505- 5 1.10 56 0.571 0.507 0.522- 5 1.10 57 0.598 0.583 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.730 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.785 0.372- 23 0.97 62 0.669 0.810 0.341- 24 0.97 63 0.533 0.447 0.218- 14 1.49 64 0.609 0.465 0.170- 14 1.49 65 0.569 0.264 0.375- 15 1.49 66 0.512 0.353 0.357- 15 1.49 67 0.657 0.352 0.413- 16 1.49 68 0.651 0.274 0.287- 16 1.49 69 0.702 0.433 0.295- 29 1.02 70 0.691 0.395 0.197- 29 1.02 71 0.503 0.295 0.186- 30 1.02 72 0.543 0.236 0.193- 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) 0.361882670 0.556203900 0.413279100 0.357472980 0.444442960 0.558608030 0.454580200 0.486545560 0.394265450 0.628997360 0.636388500 0.349696470 0.596756930 0.541983760 0.502068540 0.641387840 0.741870560 0.503448850 0.338672070 0.529730880 0.523919290 0.423502080 0.566904260 0.408907020 0.233296550 0.532569250 0.558143050 0.191156160 0.446106100 0.699818070 0.214128190 0.386720310 0.517228380 0.585943010 0.573925050 0.387108370 0.623291830 0.724857360 0.386238010 0.580163170 0.448931430 0.247119950 0.549088620 0.314580830 0.313575420 0.647274870 0.345571920 0.315371300 0.351774800 0.586412700 0.599872030 0.283525760 0.528275990 0.516792390 0.436490860 0.601908820 0.507769630 0.436414070 0.618601630 0.326071920 0.535954650 0.610655510 0.381670190 0.586455660 0.509528090 0.320082790 0.568421270 0.739707600 0.374794000 0.651032160 0.774191290 0.316346520 0.213627270 0.454391580 0.592341860 0.208037860 0.407835680 0.406755160 0.140705290 0.485148030 0.720040970 0.592672620 0.370909380 0.290131700 0.688273320 0.391832400 0.264176980 0.525215070 0.271548420 0.226627660 0.351972330 0.520474420 0.360896020 0.346399350 0.604611560 0.396179150 0.381660360 0.604762140 0.590373230 0.348814800 0.405830720 0.509287000 0.341761250 0.430607270 0.622306400 0.393828360 0.443201720 0.568640450 0.490638330 0.496131710 0.391285040 0.445061450 0.462149130 0.331325240 0.448356590 0.451073780 0.448824960 0.467352110 0.616011320 0.513932250 0.468431850 0.619608490 0.314338820 0.231529520 0.576726440 0.638460580 0.204319590 0.560613610 0.486584140 0.184444140 0.373031410 0.714100640 0.222686490 0.475265060 0.765853640 0.257365690 0.350097830 0.523067190 0.176512270 0.342149080 0.543887680 0.235042680 0.422564350 0.370812760 0.180050760 0.431328250 0.384702870 0.139917660 0.534758170 0.734952660 0.112677090 0.471340470 0.686522660 0.662398050 0.618049360 0.368395920 0.628112080 0.637151400 0.276042300 0.538803010 0.659694560 0.377218260 0.628854630 0.515379840 0.504960790 0.570602300 0.506507660 0.522334520 0.597640080 0.582538710 0.551610100 0.636141660 0.794642010 0.521630860 0.676975010 0.730441620 0.512808030 0.622395180 0.711314190 0.551183140 0.557862230 0.785494180 0.371833760 0.668921720 0.809919620 0.341387260 0.532524870 0.446984720 0.218342240 0.609393010 0.465077360 0.169650890 0.569017460 0.263808430 0.374773770 0.512259260 0.352515140 0.356854730 0.656532980 0.351715240 0.412903100 0.651104880 0.274154690 0.287240410 0.701611440 0.432547180 0.294514760 0.691239610 0.394739910 0.196872010 0.502906630 0.294689970 0.185726250 0.542608350 0.235953800 0.192666080 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) 0.36188267 0.55620390 0.41327910 0.35747298 0.44444296 0.55860803 0.45458020 0.48654556 0.39426545 0.62899736 0.63638850 0.34969647 0.59675693 0.54198376 0.50206854 0.64138784 0.74187056 0.50344885 0.33867207 0.52973088 0.52391929 0.42350208 0.56690426 0.40890702 0.23329655 0.53256925 0.55814305 0.19115616 0.44610610 0.69981807 0.21412819 0.38672031 0.51722838 0.58594301 0.57392505 0.38710837 0.62329183 0.72485736 0.38623801 0.58016317 0.44893143 0.24711995 0.54908862 0.31458083 0.31357542 0.64727487 0.34557192 0.31537130 0.35177480 0.58641270 0.59987203 0.28352576 0.52827599 0.51679239 0.43649086 0.60190882 0.50776963 0.43641407 0.61860163 0.32607192 0.53595465 0.61065551 0.38167019 0.58645566 0.50952809 0.32008279 0.56842127 0.73970760 0.37479400 0.65103216 0.77419129 0.31634652 0.21362727 0.45439158 0.59234186 0.20803786 0.40783568 0.40675516 0.14070529 0.48514803 0.72004097 0.59267262 0.37090938 0.29013170 0.68827332 0.39183240 0.26417698 0.52521507 0.27154842 0.22662766 0.35197233 0.52047442 0.36089602 0.34639935 0.60461156 0.39617915 0.38166036 0.60476214 0.59037323 0.34881480 0.40583072 0.50928700 0.34176125 0.43060727 0.62230640 0.39382836 0.44320172 0.56864045 0.49063833 0.49613171 0.39128504 0.44506145 0.46214913 0.33132524 0.44835659 0.45107378 0.44882496 0.46735211 0.61601132 0.51393225 0.46843185 0.61960849 0.31433882 0.23152952 0.57672644 0.63846058 0.20431959 0.56061361 0.48658414 0.18444414 0.37303141 0.71410064 0.22268649 0.47526506 0.76585364 0.25736569 0.35009783 0.52306719 0.17651227 0.34214908 0.54388768 0.23504268 0.42256435 0.37081276 0.18005076 0.43132825 0.38470287 0.13991766 0.53475817 0.73495266 0.11267709 0.47134047 0.68652266 0.66239805 0.61804936 0.36839592 0.62811208 0.63715140 0.27604230 0.53880301 0.65969456 0.37721826 0.62885463 0.51537984 0.50496079 0.57060230 0.50650766 0.52233452 0.59764008 0.58253871 0.55161010 0.63614166 0.79464201 0.52163086 0.67697501 0.73044162 0.51280803 0.62239518 0.71131419 0.55118314 0.55786223 0.78549418 0.37183376 0.66892172 0.80991962 0.34138726 0.53252487 0.44698472 0.21834224 0.60939301 0.46507736 0.16965089 0.56901746 0.26380843 0.37477377 0.51225926 0.35251514 0.35685473 0.65653298 0.35171524 0.41290310 0.65110488 0.27415469 0.28724041 0.70161144 0.43254718 0.29451476 0.69123961 0.39473991 0.19687201 0.50290663 0.29468997 0.18572625 0.54260835 0.23595380 0.19266608 position of ions in cartesian coordinates (Angst): 10.85648010 11.12407800 6.19918650 10.72418940 8.88885920 8.37912045 13.63740600 9.73091120 5.91398175 18.86992080 12.72777000 5.24544705 17.90270790 10.83967520 7.53102810 19.24163520 14.83741120 7.55173275 10.16016210 10.59461760 7.85878935 12.70506240 11.33808520 6.13360530 6.99889650 10.65138500 8.37214575 5.73468480 8.92212200 10.49727105 6.42384570 7.73440620 7.75842570 17.57829030 11.47850100 5.80662555 18.69875490 14.49714720 5.79357015 17.40489510 8.97862860 3.70679925 16.47265860 6.29161660 4.70363130 19.41824610 6.91143840 4.73056950 10.55324400 11.72825400 8.99808045 8.50577280 10.56551980 7.75188585 13.09472580 12.03817640 7.61654445 13.09242210 12.37203260 4.89107880 16.07863950 12.21311020 5.72505285 17.59366980 10.19056180 4.80124185 17.05263810 14.79415200 5.62191000 19.53096480 15.48382580 4.74519780 6.40881810 9.08783160 8.88512790 6.24113580 8.15671360 6.10132740 4.22115870 9.70296060 10.80061455 17.78017860 7.41818760 4.35197550 20.64819960 7.83664800 3.96265470 15.75645210 5.43096840 3.39941490 10.55916990 10.40948840 5.41344030 10.39198050 12.09223120 5.94268725 11.44981080 12.09524280 8.85559845 10.46444400 8.11661440 7.63930500 10.25283750 8.61214540 9.33459600 11.81485080 8.86403440 8.52960675 14.71914990 9.92263420 5.86927560 13.35184350 9.24298260 4.96987860 13.45069770 9.02147560 6.73237440 14.02056330 12.32022640 7.70898375 14.05295550 12.39216980 4.71508230 6.94588560 11.53452880 9.57690870 6.12958770 11.21227220 7.29876210 5.53332420 7.46062820 10.71150960 6.68059470 9.50530120 11.48780460 7.72097070 7.00195660 7.84600785 5.29536810 6.84298160 8.15831520 7.05128040 8.45128700 5.56219140 5.40152280 8.62656500 5.77054305 4.19752980 10.69516340 11.02428990 3.38031270 9.42680940 10.29783990 19.87194150 12.36098720 5.52593880 18.84336240 12.74302800 4.14063450 16.16409030 13.19389120 5.65827390 18.86563890 10.30759680 7.57441185 17.11806900 10.13015320 7.83501780 17.92920240 11.65077420 8.27415150 19.08424980 15.89284020 7.82446290 20.30925030 14.60883240 7.69212045 18.67185540 14.22628380 8.26774710 16.73586690 15.70988360 5.57750640 20.06765160 16.19839240 5.12080890 15.97574610 8.93969440 3.27513360 18.28179030 9.30154720 2.54476335 17.07052380 5.27616860 5.62160655 15.36777780 7.05030280 5.35282095 19.69598940 7.03430480 6.19354650 19.53314640 5.48309380 4.30860615 21.04834320 8.65094360 4.41772140 20.73718830 7.89479820 2.95308015 15.08719890 5.89379940 2.78589375 16.27825050 4.71907600 2.88999120 -------------------------------------------------------------------------------------------------------- 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 1508456. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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 2388 Maximum index for augmentation-charges 4246 (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) : 0.1510408E+04 (-0.4352752E+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 = 15772.74084111 -Hartree energ DENC = -21290.61947615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93493985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02055685 eigenvalues EBANDS = -1041.51928659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.40752725 eV energy without entropy = 1510.38697041 energy(sigma->0) = 1510.40067497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256058E+04 (-0.1178454E+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 = 15772.74084111 -Hartree energ DENC = -21290.61947615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93493985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02686341 eigenvalues EBANDS = -2297.58359896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.34952144 eV energy without entropy = 254.32265804 energy(sigma->0) = 254.34056697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6117253E+03 (-0.6075839E+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 = 15772.74084111 -Hartree energ DENC = -21290.61947615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93493985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02644994 eigenvalues EBANDS = -2909.30851479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.37580785 eV energy without entropy = -357.40225779 energy(sigma->0) = -357.38462450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7589455E+02 (-0.7556776E+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 = 15772.74084111 -Hartree energ DENC = -21290.61947615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93493985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03391870 eigenvalues EBANDS = -2985.21053182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27035612 eV energy without entropy = -433.30427482 energy(sigma->0) = -433.28166235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1749676E+01 (-0.1746864E+01) number of electron 183.9999993 magnetization augmentation part 8.2888611 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -21290.61947615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93493985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03414529 eigenvalues EBANDS = -2986.96043411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02003182 eV energy without entropy = -435.05417712 energy(sigma->0) = -435.03141359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4583359E+02 (-0.1492867E+02) number of electron 183.9999991 magnetization augmentation part 6.4035469 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -21716.26346100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23064561 PAW double counting = 10129.11046907 -9983.61773973 entropy T*S EENTRO = 0.04262633 eigenvalues EBANDS = -2535.67153099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18644400 eV energy without entropy = -389.22907033 energy(sigma->0) = -389.20065278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3443619E+01 (-0.1252233E+01) number of electron 183.9999992 magnetization augmentation part 6.1078077 magnetization Broyden mixing: rms(total) = 0.10378E+01 rms(broyden)= 0.10376E+01 rms(prec ) = 0.10626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 1.2910 1.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -21856.40750780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43078411 PAW double counting = 15047.81108446 -14903.05196027 entropy T*S EENTRO = 0.04765598 eigenvalues EBANDS = -2399.55542792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74282473 eV energy without entropy = -385.79048071 energy(sigma->0) = -385.75871006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1416206E+01 (-0.2248331E+00) number of electron 183.9999992 magnetization augmentation part 6.2056654 magnetization Broyden mixing: rms(total) = 0.42146E+00 rms(broyden)= 0.42141E+00 rms(prec ) = 0.44006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 2.3008 1.0789 1.0789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -21927.22237858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38026917 PAW double counting = 17258.38981024 -17113.84736374 entropy T*S EENTRO = 0.02755944 eigenvalues EBANDS = -2331.03706228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32661904 eV energy without entropy = -384.35417848 energy(sigma->0) = -384.33580552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5604358E+00 (-0.7554024E-01) number of electron 183.9999992 magnetization augmentation part 6.1756750 magnetization Broyden mixing: rms(total) = 0.11555E+00 rms(broyden)= 0.11530E+00 rms(prec ) = 0.13480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 2.3130 1.0292 1.0292 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22010.95384860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.66586049 PAW double counting = 18963.78228468 -18819.55329401 entropy T*S EENTRO = 0.03604621 eigenvalues EBANDS = -2250.72577867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76618320 eV energy without entropy = -383.80222941 energy(sigma->0) = -383.77819861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.4030719E-01 (-0.4127314E-01) number of electron 183.9999991 magnetization augmentation part 6.1650985 magnetization Broyden mixing: rms(total) = 0.76523E-01 rms(broyden)= 0.76330E-01 rms(prec ) = 0.93210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 2.2557 1.4361 1.0371 1.0371 0.5919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22026.67232045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07033435 PAW double counting = 19011.50766378 -18867.24542860 entropy T*S EENTRO = 0.02895663 eigenvalues EBANDS = -2235.39762843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72587601 eV energy without entropy = -383.75483265 energy(sigma->0) = -383.73552822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3085991E-01 (-0.2095020E-02) number of electron 183.9999991 magnetization augmentation part 6.1640456 magnetization Broyden mixing: rms(total) = 0.65929E-01 rms(broyden)= 0.65851E-01 rms(prec ) = 0.80908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 2.0172 2.0172 1.0669 1.0669 0.7744 0.7744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22041.28401428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32234015 PAW double counting = 19003.03645172 -18858.71338118 entropy T*S EENTRO = 0.03984782 eigenvalues EBANDS = -2221.07880702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69501610 eV energy without entropy = -383.73486392 energy(sigma->0) = -383.70829871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.2247817E-01 (-0.1115799E-01) number of electron 183.9999992 magnetization augmentation part 6.1612897 magnetization Broyden mixing: rms(total) = 0.72710E-01 rms(broyden)= 0.72428E-01 rms(prec ) = 0.84482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 2.2936 2.2936 1.1424 1.1424 1.0507 0.5144 0.5144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22058.73009401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62762106 PAW double counting = 18988.09092326 -18843.72224417 entropy T*S EENTRO = 0.03900646 eigenvalues EBANDS = -2203.96029723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67253793 eV energy without entropy = -383.71154439 energy(sigma->0) = -383.68554009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.8450844E-02 (-0.5813670E-02) number of electron 183.9999992 magnetization augmentation part 6.1613798 magnetization Broyden mixing: rms(total) = 0.83732E-01 rms(broyden)= 0.83605E-01 rms(prec ) = 0.93237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2200 2.5165 2.5165 1.1289 1.1289 1.0059 0.5513 0.5513 0.3604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22073.19421007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87677044 PAW double counting = 18989.37206768 -18844.96865132 entropy T*S EENTRO = 0.04148084 eigenvalues EBANDS = -2189.77409137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66408709 eV energy without entropy = -383.70556793 energy(sigma->0) = -383.67791404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.9459932E-02 (-0.8954294E-02) number of electron 183.9999991 magnetization augmentation part 6.1609480 magnetization Broyden mixing: rms(total) = 0.21600E-01 rms(broyden)= 0.20880E-01 rms(prec ) = 0.30251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2218 2.6751 2.6751 1.0671 1.0671 1.0210 1.0210 0.5710 0.5710 0.3276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22079.75633247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95913440 PAW double counting = 18976.03144576 -18831.60849779 entropy T*S EENTRO = 0.04056103 eigenvalues EBANDS = -2183.30348480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65462716 eV energy without entropy = -383.69518818 energy(sigma->0) = -383.66814750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6453027E-02 (-0.7413842E-03) number of electron 183.9999991 magnetization augmentation part 6.1590550 magnetization Broyden mixing: rms(total) = 0.20886E-01 rms(broyden)= 0.20869E-01 rms(prec ) = 0.27892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 3.3021 2.5717 1.3011 1.3011 1.0501 1.0501 0.9490 0.5437 0.5437 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22088.65596859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07506955 PAW double counting = 18963.96194422 -18819.52934429 entropy T*S EENTRO = 0.03951229 eigenvalues EBANDS = -2174.53484007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66108019 eV energy without entropy = -383.70059248 energy(sigma->0) = -383.67425095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1095965E-01 (-0.1141402E-02) number of electron 183.9999991 magnetization augmentation part 6.1573025 magnetization Broyden mixing: rms(total) = 0.23604E-01 rms(broyden)= 0.23477E-01 rms(prec ) = 0.27508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 3.6573 2.4958 1.8889 1.3434 1.0217 1.0217 0.8231 0.8231 0.5577 0.5577 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22100.15606004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18823306 PAW double counting = 18945.95620183 -18801.51464208 entropy T*S EENTRO = 0.04221052 eigenvalues EBANDS = -2163.17052983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67203984 eV energy without entropy = -383.71425036 energy(sigma->0) = -383.68611001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1053837E-01 (-0.9265011E-03) number of electron 183.9999991 magnetization augmentation part 6.1565047 magnetization Broyden mixing: rms(total) = 0.88440E-02 rms(broyden)= 0.87187E-02 rms(prec ) = 0.11600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 4.5442 2.4161 2.2433 1.3046 1.0770 1.0770 0.9407 0.9407 0.5623 0.5623 0.6147 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22106.88599502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23357225 PAW double counting = 18941.47545231 -18797.03390379 entropy T*S EENTRO = 0.04102159 eigenvalues EBANDS = -2156.49527223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68257820 eV energy without entropy = -383.72359979 energy(sigma->0) = -383.69625207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8251046E-02 (-0.2025312E-03) number of electron 183.9999991 magnetization augmentation part 6.1577834 magnetization Broyden mixing: rms(total) = 0.70314E-02 rms(broyden)= 0.70250E-02 rms(prec ) = 0.86808E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 5.1472 2.4974 2.4974 1.2340 1.2340 1.0620 1.0620 0.9983 0.7292 0.7292 0.5579 0.5579 0.3572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22111.81616946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25100308 PAW double counting = 18933.48640641 -18789.03920831 entropy T*S EENTRO = 0.04140771 eigenvalues EBANDS = -2151.59681537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69082925 eV energy without entropy = -383.73223696 energy(sigma->0) = -383.70463182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.7152559E-02 (-0.5980818E-04) number of electron 183.9999991 magnetization augmentation part 6.1572113 magnetization Broyden mixing: rms(total) = 0.48393E-02 rms(broyden)= 0.48367E-02 rms(prec ) = 0.59344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 5.9571 2.5664 2.5664 1.6141 1.2264 1.2264 1.0484 1.0484 0.8563 0.7468 0.7468 0.5593 0.5593 0.3574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22114.21004671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25854404 PAW double counting = 18937.56375398 -18793.11742190 entropy T*S EENTRO = 0.04179057 eigenvalues EBANDS = -2149.21714850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69798181 eV energy without entropy = -383.73977238 energy(sigma->0) = -383.71191200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6359887E-02 (-0.4537707E-04) number of electron 183.9999991 magnetization augmentation part 6.1572517 magnetization Broyden mixing: rms(total) = 0.22664E-02 rms(broyden)= 0.22419E-02 rms(prec ) = 0.30206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5780 6.7764 3.1027 2.4102 1.8348 1.4425 1.0455 1.0455 1.0782 1.0782 0.8909 0.7452 0.7452 0.5590 0.5590 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22115.53703431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24918800 PAW double counting = 18940.87193180 -18796.42355419 entropy T*S EENTRO = 0.04216465 eigenvalues EBANDS = -2147.88958436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70434170 eV energy without entropy = -383.74650635 energy(sigma->0) = -383.71839658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4550908E-02 (-0.2603838E-04) number of electron 183.9999991 magnetization augmentation part 6.1568707 magnetization Broyden mixing: rms(total) = 0.27044E-02 rms(broyden)= 0.26967E-02 rms(prec ) = 0.31150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6219 7.3356 3.4876 2.3479 2.1095 1.3315 1.1449 1.1449 1.1306 1.0830 1.0830 0.8056 0.7349 0.7349 0.5594 0.5594 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.31229744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24503476 PAW double counting = 18943.94375886 -18799.49554264 entropy T*S EENTRO = 0.04241884 eigenvalues EBANDS = -2147.11481169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70889260 eV energy without entropy = -383.75131144 energy(sigma->0) = -383.72303222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2643003E-02 (-0.2706256E-04) number of electron 183.9999991 magnetization augmentation part 6.1568220 magnetization Broyden mixing: rms(total) = 0.18185E-02 rms(broyden)= 0.18030E-02 rms(prec ) = 0.20847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6817 7.6145 3.8882 2.4248 2.4248 1.5628 1.5628 1.0671 1.0671 1.0711 1.0711 1.0869 0.8178 0.7268 0.7268 0.5595 0.5595 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.56256049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23940899 PAW double counting = 18944.92851450 -18800.48013990 entropy T*S EENTRO = 0.04238361 eigenvalues EBANDS = -2146.86168901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71153561 eV energy without entropy = -383.75391921 energy(sigma->0) = -383.72566348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1579749E-02 (-0.9845352E-05) number of electron 183.9999991 magnetization augmentation part 6.1568936 magnetization Broyden mixing: rms(total) = 0.92879E-03 rms(broyden)= 0.92695E-03 rms(prec ) = 0.10691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 7.9173 4.3137 2.5657 2.5657 1.8000 1.1303 1.1303 1.3073 0.9849 0.9849 1.0354 0.9401 0.9401 0.7200 0.7200 0.5595 0.5595 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.65038943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23567130 PAW double counting = 18944.05143057 -18799.60255368 entropy T*S EENTRO = 0.04258970 eigenvalues EBANDS = -2146.77241051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71311536 eV energy without entropy = -383.75570505 energy(sigma->0) = -383.72731192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.5725893E-03 (-0.2691565E-05) number of electron 183.9999991 magnetization augmentation part 6.1568090 magnetization Broyden mixing: rms(total) = 0.46200E-03 rms(broyden)= 0.45906E-03 rms(prec ) = 0.58621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7321 8.1990 4.8026 2.6533 2.6533 1.7858 1.2554 1.2554 1.3207 1.0700 1.0700 1.0810 1.0810 0.3573 0.5595 0.5595 0.8785 0.8785 0.7248 0.7248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.71140752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23563693 PAW double counting = 18944.11211490 -18799.66335434 entropy T*S EENTRO = 0.04264106 eigenvalues EBANDS = -2146.71186569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71368795 eV energy without entropy = -383.75632901 energy(sigma->0) = -383.72790163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3647177E-03 (-0.1594998E-05) number of electron 183.9999991 magnetization augmentation part 6.1567601 magnetization Broyden mixing: rms(total) = 0.44803E-03 rms(broyden)= 0.44743E-03 rms(prec ) = 0.50565E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7326 8.5094 5.0904 2.7758 2.5912 1.8771 1.5393 1.1013 1.1013 1.1801 1.1801 1.0779 1.0779 0.8938 0.8938 0.3573 0.5595 0.5595 0.8410 0.7228 0.7228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.74690362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23534818 PAW double counting = 18943.96872946 -18799.51998281 entropy T*S EENTRO = 0.04265567 eigenvalues EBANDS = -2146.67644625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71405266 eV energy without entropy = -383.75670833 energy(sigma->0) = -383.72827122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1192551E-03 (-0.4282534E-06) number of electron 183.9999991 magnetization augmentation part 6.1567821 magnetization Broyden mixing: rms(total) = 0.32995E-03 rms(broyden)= 0.32984E-03 rms(prec ) = 0.37625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7515 8.6218 5.3731 2.9940 2.4473 2.1092 1.5677 1.2275 1.2275 1.3639 0.9821 0.9821 1.0740 1.0740 0.3573 0.5595 0.5595 1.0620 0.7248 0.7248 0.8742 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.75785610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23486170 PAW double counting = 18943.65411967 -18799.20534336 entropy T*S EENTRO = 0.04269755 eigenvalues EBANDS = -2146.66519808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71417192 eV energy without entropy = -383.75686947 energy(sigma->0) = -383.72840444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1032577E-03 (-0.6659120E-06) number of electron 183.9999991 magnetization augmentation part 6.1568408 magnetization Broyden mixing: rms(total) = 0.24029E-03 rms(broyden)= 0.23988E-03 rms(prec ) = 0.27421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7479 8.6608 5.6148 3.1480 2.3974 2.3974 1.6736 1.1487 1.1487 1.2367 1.2367 1.0840 1.0840 1.0623 1.0623 0.3573 0.5595 0.5595 0.8829 0.8829 0.7203 0.7203 0.8164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.76317376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23448990 PAW double counting = 18943.37494400 -18798.92616653 entropy T*S EENTRO = 0.04274838 eigenvalues EBANDS = -2146.65966387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71427518 eV energy without entropy = -383.75702355 energy(sigma->0) = -383.72852464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4582139E-04 (-0.2399809E-06) number of electron 183.9999991 magnetization augmentation part 6.1568414 magnetization Broyden mixing: rms(total) = 0.25735E-03 rms(broyden)= 0.25718E-03 rms(prec ) = 0.28427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7703 8.7565 5.9702 3.4657 2.5353 2.5353 1.8914 1.1712 1.1712 1.1613 1.1613 1.1919 1.1919 0.9827 0.9827 0.3573 0.5595 0.5595 0.9928 0.9928 0.7250 0.7250 0.8188 0.8188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.77431712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23461309 PAW double counting = 18943.37181540 -18798.92310338 entropy T*S EENTRO = 0.04277726 eigenvalues EBANDS = -2146.64865296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71432100 eV energy without entropy = -383.75709826 energy(sigma->0) = -383.72858009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.3577504E-04 (-0.1895004E-06) number of electron 183.9999991 magnetization augmentation part 6.1568174 magnetization Broyden mixing: rms(total) = 0.18459E-03 rms(broyden)= 0.18447E-03 rms(prec ) = 0.20457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7715 8.8136 6.2380 3.6103 2.5619 2.5619 1.9760 1.1660 1.1660 1.2548 1.2548 1.1585 1.1585 1.0854 1.0854 0.3573 0.5595 0.5595 0.9053 0.9053 1.0035 0.7230 0.7230 0.8439 0.8439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.79044975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23478943 PAW double counting = 18943.42114782 -18798.97248335 entropy T*S EENTRO = 0.04280871 eigenvalues EBANDS = -2146.63271634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71435677 eV energy without entropy = -383.75716548 energy(sigma->0) = -383.72862634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1368105E-04 (-0.8935415E-07) number of electron 183.9999991 magnetization augmentation part 6.1568115 magnetization Broyden mixing: rms(total) = 0.14980E-03 rms(broyden)= 0.14962E-03 rms(prec ) = 0.16537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7994 8.9429 6.6070 3.9971 2.6250 2.6250 1.9410 1.7185 1.1401 1.1401 1.3848 1.1702 1.1702 1.1188 1.1188 0.9336 0.9336 0.3573 0.5595 0.5595 1.0141 0.8746 0.8746 0.7231 0.7231 0.7328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.79877077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23483939 PAW double counting = 18943.48673209 -18799.03805885 entropy T*S EENTRO = 0.04283080 eigenvalues EBANDS = -2146.62448981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71437045 eV energy without entropy = -383.75720125 energy(sigma->0) = -383.72864739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1049045E-04 (-0.5723551E-07) number of electron 183.9999991 magnetization augmentation part 6.1568053 magnetization Broyden mixing: rms(total) = 0.11142E-03 rms(broyden)= 0.11136E-03 rms(prec ) = 0.12446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8463 9.2176 6.9575 4.5687 2.7068 2.5514 2.1757 2.1757 1.2031 1.2031 1.2056 1.2056 1.3268 0.3573 0.5595 0.5595 0.9850 0.9850 1.0305 1.0305 1.0410 1.0410 0.7231 0.7231 0.8505 0.8505 0.7698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.80735490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23493768 PAW double counting = 18943.52119833 -18799.07251482 entropy T*S EENTRO = 0.04285074 eigenvalues EBANDS = -2146.61604468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71438095 eV energy without entropy = -383.75723169 energy(sigma->0) = -383.72866453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.5237154E-05 (-0.5675097E-07) number of electron 183.9999991 magnetization augmentation part 6.1568053 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.74084111 -Hartree energ DENC = -22116.81133545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23490613 PAW double counting = 18943.48196313 -18799.03325617 entropy T*S EENTRO = 0.04286707 eigenvalues EBANDS = -2146.61207760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71438618 eV energy without entropy = -383.75725326 energy(sigma->0) = -383.72867521 -------------------------------------------------------------------------------------------------------- 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 -57.2423 2 -57.2788 3 -57.3553 4 -57.9685 5 -57.8746 6 -58.2938 7 -92.9209 8 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-.360E+01 0.506E+01 0.352E+01 -.549E-04 -.338E-04 -.285E-04 ----------------------------------------------------------------------------------------------- -.103E+03 -.601E+02 0.506E+01 0.497E-13 -.327E-12 0.199E-12 0.103E+03 0.602E+02 -.508E+01 -.733E-02 -.350E-02 -.101E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.85648 11.12408 6.19919 0.006304 -0.000338 -0.009170 10.72419 8.88886 8.37912 0.015760 -0.007236 0.012399 13.63741 9.73091 5.91398 0.002500 -0.014070 0.003481 18.86992 12.72777 5.24545 0.008029 0.000482 -0.000584 17.90271 10.83968 7.53103 -0.007667 0.003622 -0.003822 19.24164 14.83741 7.55173 0.001828 -0.004218 -0.001550 10.16016 10.59462 7.85879 -0.116607 -0.024277 -0.035310 12.70506 11.33809 6.13361 0.016650 -0.003288 0.004485 6.99890 10.65139 8.37215 -0.096124 0.017247 0.034387 5.73468 8.92212 10.49727 -0.004073 -0.001907 -0.004787 6.42385 7.73441 7.75843 -0.006304 -0.005272 -0.009575 17.57829 11.47850 5.80663 -0.008035 0.051436 0.033689 18.69875 14.49715 5.79357 0.006111 0.000593 0.001154 17.40490 8.97863 3.70680 -0.000196 0.029997 0.036238 16.47266 6.29162 4.70363 -0.021674 -0.025994 -0.028981 19.41825 6.91144 4.73057 -0.031151 0.020899 0.001829 10.55324 11.72825 8.99808 -0.004601 0.015968 0.027290 8.50577 10.56552 7.75189 0.198628 -0.004599 -0.029878 13.09473 12.03818 7.61654 0.003525 -0.013187 0.024183 13.09242 12.37203 4.89108 0.037445 -0.021723 -0.015973 16.07864 12.21311 5.72505 0.011536 -0.010085 0.003293 17.59367 10.19056 4.80124 -0.019578 -0.071667 -0.069400 17.05264 14.79415 5.62191 0.003774 0.004222 0.002584 19.53096 15.48383 4.74520 0.006338 0.012759 0.000365 6.40882 9.08783 8.88513 0.005524 0.018735 -0.001171 6.24114 8.15671 6.10133 -0.012088 0.006100 0.006454 4.22116 9.70296 10.80061 0.010181 -0.008419 -0.009907 17.78018 7.41819 4.35198 0.050567 0.016959 0.017364 20.64820 7.83665 3.96265 -0.013284 -0.019630 0.033514 15.75645 5.43097 3.39941 -0.026419 -0.039133 -0.091593 10.55917 10.40949 5.41344 -0.008461 -0.005621 0.001213 10.39198 12.09223 5.94269 -0.008374 0.001259 -0.002856 11.44981 12.09524 8.85560 0.020972 0.005364 -0.000859 10.46444 8.11661 7.63931 -0.006171 0.001907 -0.005120 10.25284 8.61215 9.33460 -0.006375 -0.001273 0.000353 11.81485 8.86403 8.52961 -0.024963 0.002142 -0.001414 14.71915 9.92263 5.86928 -0.011626 -0.014404 0.006276 13.35184 9.24298 4.96988 -0.011291 -0.011462 -0.004298 13.45070 9.02148 6.73237 -0.015623 -0.012397 0.012476 14.02056 12.32023 7.70898 -0.006726 -0.023604 -0.005084 14.05296 12.39217 4.71508 -0.017465 -0.019762 -0.003879 6.94589 11.53453 9.57691 -0.001717 0.003318 0.002428 6.12959 11.21227 7.29876 -0.010774 0.003235 0.000578 5.53332 7.46063 10.71151 0.003168 0.001636 -0.001507 6.68059 9.50530 11.48780 0.011287 0.006000 0.001025 7.72097 7.00196 7.84601 0.006449 -0.001623 0.000653 5.29537 6.84298 8.15832 -0.002956 0.005469 -0.000884 7.05128 8.45129 5.56219 0.007143 0.003540 -0.005780 5.40152 8.62656 5.77054 0.008203 -0.000236 0.000937 4.19753 10.69516 11.02429 0.003867 0.010767 0.000672 3.38031 9.42681 10.29784 0.004229 0.000531 0.003686 19.87194 12.36099 5.52594 0.010289 0.005025 -0.007943 18.84336 12.74303 4.14063 0.005143 0.000886 0.003295 16.16409 13.19389 5.65827 0.015943 0.034814 0.000507 18.86564 10.30760 7.57441 -0.006431 -0.000613 0.007265 17.11807 10.13015 7.83502 -0.006784 0.005709 -0.002642 17.92920 11.65077 8.27415 -0.006575 0.008297 0.003626 19.08425 15.89284 7.82446 -0.000880 0.003161 0.002486 20.30925 14.60883 7.69212 0.000374 -0.001583 0.003945 18.67186 14.22628 8.26775 -0.001946 -0.001282 -0.001286 16.73587 15.70988 5.57751 -0.001957 -0.000283 0.000359 20.06765 16.19839 5.12081 -0.004699 -0.002286 -0.005690 15.97575 8.93969 3.27513 0.001344 0.002352 0.000447 18.28179 9.30155 2.54476 -0.001997 0.004771 0.006891 17.07052 5.27617 5.62161 0.003504 0.006463 0.002138 15.36778 7.05030 5.35282 0.005222 -0.001049 0.001254 19.69599 7.03430 6.19355 0.003947 0.000765 -0.002567 19.53315 5.48309 4.30861 0.004231 0.003624 0.000461 21.04834 8.65094 4.41772 0.012087 0.015482 0.006363 20.73719 7.89480 2.95308 0.002519 0.007647 -0.043649 15.08720 5.89380 2.78589 0.054400 -0.034275 0.051336 16.27825 4.71908 2.88999 -0.037427 0.063617 0.043780 ----------------------------------------------------------------------------------- total drift: 0.045867 0.029874 -0.024284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7143861824 eV energy without entropy= -383.7572532573 energy(sigma->0) = -383.72867521 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.495 0.013 2.179 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.671 1.494 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.957 0.331 1.954 8 0.673 0.961 0.316 1.951 9 0.673 0.967 0.277 1.917 10 0.679 0.981 0.235 1.895 11 0.680 0.981 0.236 1.896 12 0.664 0.957 0.335 1.956 13 0.672 0.959 0.317 1.948 14 0.671 0.964 0.277 1.912 15 0.678 0.983 0.238 1.899 16 0.679 0.979 0.239 1.896 17 1.245 2.947 0.011 4.202 18 1.233 2.979 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.247 2.940 0.011 4.197 21 1.244 2.946 0.010 4.200 22 1.230 2.990 0.004 4.223 23 1.240 2.956 0.010 4.206 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.965 2.231 0.014 3.209 28 0.974 2.198 0.006 3.178 29 0.959 2.245 0.014 3.217 30 0.962 2.237 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 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 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 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 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508456. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 319.014 User time (sec): 314.003 System time (sec): 5.010 Elapsed time (sec): 319.064 Maximum memory used (kb): 2880736. Average memory used (kb): N/A Minor page faults: 256809 Major page faults: 0 Voluntary context switches: 3317