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 01:29:23 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 0.370 0.576 0.412- 32 1.10 31 1.10 8 1.85 7 1.87 2 0.365 0.464 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.460 0.503 0.393- 37 1.09 39 1.10 38 1.11 8 1.88 4 0.622 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.589 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.634 0.722 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.346 0.549 0.522- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.431 0.586 0.407- 20 1.66 19 1.68 1 1.85 3 1.88 9 0.241 0.552 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.222 0.406 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.580 0.555 0.389- 22 1.64 21 1.67 5 1.87 4 1.87 13 0.616 0.705 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.572 0.429 0.249- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.71 28 1.77 16 0.639 0.326 0.317- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.360 0.606 0.598- 33 0.98 7 1.66 18 0.292 0.548 0.515- 9 1.64 7 1.65 19 0.444 0.622 0.506- 40 0.97 8 1.68 20 0.443 0.639 0.325- 41 0.97 8 1.66 21 0.532 0.597 0.383- 54 0.98 12 1.67 22 0.579 0.490 0.322- 12 1.64 14 1.65 23 0.561 0.721 0.376- 61 0.97 13 1.69 24 0.643 0.755 0.318- 62 0.97 13 1.66 25 0.221 0.474 0.591- 9 1.75 10 1.76 11 1.76 26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72 27 0.148 0.505 0.718- 50 1.02 51 1.02 10 1.73 28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.77 29 0.681 0.372 0.266- 70 1.01 69 1.02 16 1.72 30 0.517 0.252 0.228- 72 1.02 71 1.02 15 1.71 31 0.360 0.540 0.359- 1 1.10 32 0.354 0.624 0.395- 1 1.10 33 0.389 0.624 0.589- 17 0.98 34 0.357 0.425 0.508- 2 1.10 35 0.350 0.450 0.621- 2 1.10 36 0.402 0.463 0.567- 2 1.10 37 0.495 0.512 0.390- 3 1.09 38 0.451 0.480 0.328- 3 1.11 39 0.454 0.468 0.449- 3 1.10 40 0.475 0.635 0.513- 19 0.97 41 0.475 0.639 0.310- 20 0.97 42 0.239 0.596 0.637- 9 1.49 43 0.212 0.580 0.485- 9 1.49 44 0.192 0.393 0.713- 10 1.49 45 0.230 0.495 0.764- 10 1.49 46 0.265 0.370 0.522- 11 1.49 47 0.184 0.362 0.542- 11 1.49 48 0.243 0.442 0.369- 26 1.02 49 0.188 0.451 0.383- 26 1.02 50 0.148 0.554 0.733- 27 1.02 51 0.120 0.491 0.685- 27 1.02 52 0.656 0.599 0.370- 4 1.10 53 0.621 0.618 0.278- 4 1.10 54 0.535 0.645 0.379- 21 0.98 55 0.621 0.495 0.507- 5 1.10 56 0.563 0.487 0.524- 5 1.10 57 0.590 0.563 0.553- 5 1.10 58 0.628 0.775 0.523- 6 1.10 59 0.669 0.711 0.514- 6 1.10 60 0.615 0.692 0.553- 6 1.10 61 0.550 0.766 0.373- 23 0.97 62 0.661 0.790 0.343- 24 0.97 63 0.525 0.428 0.220- 14 1.49 64 0.602 0.446 0.171- 14 1.49 65 0.561 0.244 0.376- 15 1.49 66 0.504 0.333 0.359- 15 1.49 67 0.649 0.332 0.414- 16 1.49 68 0.643 0.255 0.289- 16 1.49 69 0.694 0.413 0.296- 29 1.02 70 0.684 0.375 0.198- 29 1.01 71 0.495 0.275 0.187- 30 1.02 72 0.535 0.216 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) 0.369536180 0.576001960 0.411801540 0.365244100 0.464051020 0.557095600 0.459677250 0.502905890 0.393053410 0.622443180 0.617183790 0.350983230 0.589366540 0.522213420 0.503881510 0.633648230 0.722318220 0.505076790 0.346370550 0.549249080 0.522125400 0.430882620 0.585745590 0.407424320 0.240981980 0.552149450 0.556589660 0.198850820 0.465607320 0.698255460 0.221843120 0.406232230 0.515657970 0.580185550 0.554787580 0.388735090 0.615787270 0.705294030 0.387921940 0.572410870 0.429380390 0.248790410 0.541204750 0.294930970 0.315070220 0.639407900 0.325956330 0.316966890 0.359529800 0.605982210 0.598481970 0.291517600 0.547561180 0.515293680 0.444007260 0.621711790 0.505529990 0.443305430 0.638536120 0.325336510 0.532253850 0.596748970 0.383418380 0.578968700 0.490275570 0.321519210 0.560823770 0.720657670 0.376398630 0.643293230 0.754644730 0.318017490 0.221304370 0.473942410 0.590782940 0.215776820 0.427553140 0.405294320 0.148392190 0.504624990 0.718402540 0.585042150 0.351415760 0.291738200 0.680596690 0.372236270 0.265730890 0.517467790 0.251992750 0.228372690 0.359710520 0.540159510 0.359461580 0.354090600 0.624234800 0.394708550 0.389342130 0.624342790 0.588634630 0.356601550 0.425409120 0.507699610 0.349535970 0.450184150 0.620787280 0.401558770 0.462786280 0.566962280 0.495311670 0.511959150 0.389989230 0.450982700 0.479514670 0.328281020 0.453985150 0.467737610 0.448705020 0.474816910 0.635249870 0.512957280 0.474635450 0.638848910 0.309668620 0.239243390 0.596226800 0.636884830 0.212059440 0.580146710 0.485002450 0.192147420 0.392551840 0.712520500 0.230387410 0.494844570 0.764248440 0.265119200 0.369693640 0.521524960 0.184248060 0.361636390 0.542265490 0.242765630 0.442098080 0.369211520 0.187733770 0.450895440 0.383062400 0.147625810 0.554236600 0.733375870 0.120344910 0.490876730 0.684803260 0.655669640 0.598800090 0.369726910 0.620552880 0.617526060 0.277503600 0.534554280 0.645364330 0.379144890 0.621384110 0.495499680 0.506983060 0.562961120 0.486964100 0.523583100 0.590044370 0.562914060 0.553257290 0.628407120 0.775106910 0.523241330 0.669245630 0.710901350 0.514398820 0.614694220 0.691754860 0.552848360 0.550168970 0.766378480 0.373343180 0.661180290 0.790373100 0.343007570 0.524764230 0.427528100 0.220002730 0.601654730 0.445525060 0.171316790 0.561277870 0.244304470 0.376430800 0.504467520 0.333121070 0.358545480 0.648795890 0.332094740 0.414445700 0.643322990 0.254550810 0.288846330 0.693833500 0.412980720 0.296173640 0.683524330 0.375141930 0.198479890 0.495223230 0.275113070 0.187381080 0.534828380 0.216468830 0.194389410 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) 0.36953618 0.57600196 0.41180154 0.36524410 0.46405102 0.55709560 0.45967725 0.50290589 0.39305341 0.62244318 0.61718379 0.35098323 0.58936654 0.52221342 0.50388151 0.63364823 0.72231822 0.50507679 0.34637055 0.54924908 0.52212540 0.43088262 0.58574559 0.40742432 0.24098198 0.55214945 0.55658966 0.19885082 0.46560732 0.69825546 0.22184312 0.40623223 0.51565797 0.58018555 0.55478758 0.38873509 0.61578727 0.70529403 0.38792194 0.57241087 0.42938039 0.24879041 0.54120475 0.29493097 0.31507022 0.63940790 0.32595633 0.31696689 0.35952980 0.60598221 0.59848197 0.29151760 0.54756118 0.51529368 0.44400726 0.62171179 0.50552999 0.44330543 0.63853612 0.32533651 0.53225385 0.59674897 0.38341838 0.57896870 0.49027557 0.32151921 0.56082377 0.72065767 0.37639863 0.64329323 0.75464473 0.31801749 0.22130437 0.47394241 0.59078294 0.21577682 0.42755314 0.40529432 0.14839219 0.50462499 0.71840254 0.58504215 0.35141576 0.29173820 0.68059669 0.37223627 0.26573089 0.51746779 0.25199275 0.22837269 0.35971052 0.54015951 0.35946158 0.35409060 0.62423480 0.39470855 0.38934213 0.62434279 0.58863463 0.35660155 0.42540912 0.50769961 0.34953597 0.45018415 0.62078728 0.40155877 0.46278628 0.56696228 0.49531167 0.51195915 0.38998923 0.45098270 0.47951467 0.32828102 0.45398515 0.46773761 0.44870502 0.47481691 0.63524987 0.51295728 0.47463545 0.63884891 0.30966862 0.23924339 0.59622680 0.63688483 0.21205944 0.58014671 0.48500245 0.19214742 0.39255184 0.71252050 0.23038741 0.49484457 0.76424844 0.26511920 0.36969364 0.52152496 0.18424806 0.36163639 0.54226549 0.24276563 0.44209808 0.36921152 0.18773377 0.45089544 0.38306240 0.14762581 0.55423660 0.73337587 0.12034491 0.49087673 0.68480326 0.65566964 0.59880009 0.36972691 0.62055288 0.61752606 0.27750360 0.53455428 0.64536433 0.37914489 0.62138411 0.49549968 0.50698306 0.56296112 0.48696410 0.52358310 0.59004437 0.56291406 0.55325729 0.62840712 0.77510691 0.52324133 0.66924563 0.71090135 0.51439882 0.61469422 0.69175486 0.55284836 0.55016897 0.76637848 0.37334318 0.66118029 0.79037310 0.34300757 0.52476423 0.42752810 0.22000273 0.60165473 0.44552506 0.17131679 0.56127787 0.24430447 0.37643080 0.50446752 0.33312107 0.35854548 0.64879589 0.33209474 0.41444570 0.64332299 0.25455081 0.28884633 0.69383350 0.41298072 0.29617364 0.68352433 0.37514193 0.19847989 0.49522323 0.27511307 0.18738108 0.53482838 0.21646883 0.19438941 position of ions in cartesian coordinates (Angst): 11.08608540 11.52003920 6.17702310 10.95732300 9.28102040 8.35643400 13.79031750 10.05811780 5.89580115 18.67329540 12.34367580 5.26474845 17.68099620 10.44426840 7.55822265 19.00944690 14.44636440 7.57615185 10.39111650 10.98498160 7.83188100 12.92647860 11.71491180 6.11136480 7.22945940 11.04298900 8.34884490 5.96552460 9.31214640 10.47383190 6.65529360 8.12464460 7.73486955 17.40556650 11.09575160 5.83102635 18.47361810 14.10588060 5.81882910 17.17232610 8.58760780 3.73185615 16.23614250 5.89861940 4.72605330 19.18223700 6.51912660 4.75450335 10.78589400 12.11964420 8.97722955 8.74552800 10.95122360 7.72940520 13.32021780 12.43423580 7.58294985 13.29916290 12.77072240 4.88004765 15.96761550 11.93497940 5.75127570 17.36906100 9.80551140 4.82278815 16.82471310 14.41315340 5.64597945 19.29879690 15.09289460 4.77026235 6.63913110 9.47884820 8.86174410 6.47330460 8.55106280 6.07941480 4.45176570 10.09249980 10.77603810 17.55126450 7.02831520 4.37607300 20.41790070 7.44472540 3.98596335 15.52403370 5.03985500 3.42559035 10.79131560 10.80319020 5.39192370 10.62271800 12.48469600 5.92062825 11.68026390 12.48685580 8.82951945 10.69804650 8.50818240 7.61549415 10.48607910 9.00368300 9.31180920 12.04676310 9.25572560 8.50443420 14.85935010 10.23918300 5.84983845 13.52948100 9.59029340 4.92421530 13.61955450 9.35475220 6.73057530 14.24450730 12.70499740 7.69435920 14.23906350 12.77697820 4.64502930 7.17730170 11.92453600 9.55327245 6.36178320 11.60293420 7.27503675 5.76442260 7.85103680 10.68780750 6.91162230 9.89689140 11.46372660 7.95357600 7.39387280 7.82287440 5.52744180 7.23272780 8.13398235 7.28296890 8.84196160 5.53817280 5.63201310 9.01790880 5.74593600 4.42877430 11.08473200 11.00063805 3.61034730 9.81753460 10.27204890 19.67008920 11.97600180 5.54590365 18.61658640 12.35052120 4.16255400 16.03662840 12.90728660 5.68717335 18.64152330 9.90999360 7.60474590 16.88883360 9.73928200 7.85374650 17.70133110 11.25828120 8.29885935 18.85221360 15.50213820 7.84861995 20.07736890 14.21802700 7.71598230 18.44082660 13.83509720 8.29272540 16.50506910 15.32756960 5.60014770 19.83540870 15.80746200 5.14511355 15.74292690 8.55056200 3.30004095 18.04964190 8.91050120 2.56975185 16.83833610 4.88608940 5.64646200 15.13402560 6.66242140 5.37818220 19.46387670 6.64189480 6.21668550 19.29968970 5.09101620 4.33269495 20.81500500 8.25961440 4.44260460 20.50572990 7.50283860 2.97719835 14.85669690 5.50226140 2.81071620 16.04485140 4.32937660 2.91584115 -------------------------------------------------------------------------------------------------------- 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 1508464. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2394 Maximum index for augmentation-charges 4253 (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 : 306 total energy-change (2. order) : 0.1630137E+04 (-0.4228217E+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 = 16503.49885681 -Hartree energ DENC = -22017.82050779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43190936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02609045 eigenvalues EBANDS = -925.84902268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.13727833 eV energy without entropy = 1630.11118789 energy(sigma->0) = 1630.12858152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326423E+04 (-0.1248007E+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 = 16503.49885681 -Hartree energ DENC = -22017.82050779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43190936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06437728 eigenvalues EBANDS = -2252.18181132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.71402197 eV energy without entropy = 303.77839924 energy(sigma->0) = 303.73548106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6588780E+03 (-0.6523329E+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 = 16503.49885681 -Hartree energ DENC = -22017.82050779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43190936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01988187 eigenvalues EBANDS = -2911.14409198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.16399955 eV energy without entropy = -355.18388141 energy(sigma->0) = -355.17062684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7782065E+02 (-0.7753614E+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 = 16503.49885681 -Hartree energ DENC = -22017.82050779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43190936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03391230 eigenvalues EBANDS = -2988.97877170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.98464883 eV energy without entropy = -433.01856113 energy(sigma->0) = -432.99595293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1766193E+01 (-0.1762962E+01) number of electron 184.0000032 magnetization augmentation part 8.2973277 magnetization Broyden mixing: rms(total) = 0.42618E+01 rms(broyden)= 0.42593E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22017.82050779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43190936 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03423111 eigenvalues EBANDS = -2990.74528328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75084160 eV energy without entropy = -434.78507271 energy(sigma->0) = -434.76225197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4588476E+02 (-0.1481442E+02) number of electron 184.0000023 magnetization augmentation part 6.4204452 magnetization Broyden mixing: rms(total) = 0.20787E+01 rms(broyden)= 0.20780E+01 rms(prec ) = 0.21167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 1.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22442.96590879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.66194814 PAW double counting = 10132.14248848 -9986.66426480 entropy T*S EENTRO = 0.04476407 eigenvalues EBANDS = -2539.82566675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.86607725 eV energy without entropy = -388.91084132 energy(sigma->0) = -388.88099860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3495034E+01 (-0.1263176E+01) number of electron 184.0000020 magnetization augmentation part 6.1207674 magnetization Broyden mixing: rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22585.02210013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.90220131 PAW double counting = 15068.01308953 -14923.29475211 entropy T*S EENTRO = 0.05245342 eigenvalues EBANDS = -2401.76249769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.37104325 eV energy without entropy = -385.42349667 energy(sigma->0) = -385.38852772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1416291E+01 (-0.3270494E+00) number of electron 184.0000021 magnetization augmentation part 6.2186077 magnetization Broyden mixing: rms(total) = 0.42982E+00 rms(broyden)= 0.42976E+00 rms(prec ) = 0.44868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 2.2544 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22656.00241373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.82474944 PAW double counting = 17279.24007547 -17134.73507777 entropy T*S EENTRO = 0.01820954 eigenvalues EBANDS = -2333.04085769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.95475233 eV energy without entropy = -383.97296187 energy(sigma->0) = -383.96082218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5760992E+00 (-0.6938499E-01) number of electron 184.0000021 magnetization augmentation part 6.1897828 magnetization Broyden mixing: rms(total) = 0.98316E-01 rms(broyden)= 0.98235E-01 rms(prec ) = 0.11861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.2848 1.0105 1.0105 1.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22737.61610305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95858936 PAW double counting = 18947.07581428 -18802.88217820 entropy T*S EENTRO = 0.02596293 eigenvalues EBANDS = -2254.68130087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37865314 eV energy without entropy = -383.40461607 energy(sigma->0) = -383.38730745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5890256E-01 (-0.1733089E-01) number of electron 184.0000020 magnetization augmentation part 6.1780171 magnetization Broyden mixing: rms(total) = 0.81392E-01 rms(broyden)= 0.81257E-01 rms(prec ) = 0.97478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2362 2.2823 1.2737 0.9588 0.9588 0.7075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22759.96143719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56758525 PAW double counting = 19036.91809261 -18892.68617224 entropy T*S EENTRO = 0.02635265 eigenvalues EBANDS = -2232.92473406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31975057 eV energy without entropy = -383.34610322 energy(sigma->0) = -383.32853479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1734749E-01 (-0.1022627E-01) number of electron 184.0000021 magnetization augmentation part 6.1759946 magnetization Broyden mixing: rms(total) = 0.59272E-01 rms(broyden)= 0.59147E-01 rms(prec ) = 0.75447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 2.0599 1.9259 1.1206 1.1206 0.8781 0.4933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22768.52085337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72434104 PAW double counting = 19040.74487940 -18896.47972800 entropy T*S EENTRO = 0.02625518 eigenvalues EBANDS = -2224.53785974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30240308 eV energy without entropy = -383.32865826 energy(sigma->0) = -383.31115481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2858309E-01 (-0.1975626E-02) number of electron 184.0000021 magnetization augmentation part 6.1782461 magnetization Broyden mixing: rms(total) = 0.31911E-01 rms(broyden)= 0.31905E-01 rms(prec ) = 0.47235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.5677 2.5677 1.0712 1.0712 0.9151 0.8246 0.5587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22787.70013621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03009632 PAW double counting = 19015.95294066 -18871.61641424 entropy T*S EENTRO = 0.02567721 eigenvalues EBANDS = -2205.70654613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27381999 eV energy without entropy = -383.29949720 energy(sigma->0) = -383.28237906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1474381E-01 (-0.2936208E-02) number of electron 184.0000020 magnetization augmentation part 6.1742642 magnetization Broyden mixing: rms(total) = 0.26349E-01 rms(broyden)= 0.26259E-01 rms(prec ) = 0.35460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 2.6238 2.6238 1.0901 1.0901 1.0011 1.0011 0.6374 0.6374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22809.62987481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41088183 PAW double counting = 19003.55669004 -18859.17732049 entropy T*S EENTRO = 0.02471621 eigenvalues EBANDS = -2184.18473137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25907618 eV energy without entropy = -383.28379239 energy(sigma->0) = -383.26731492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7079211E-02 (-0.2823830E-02) number of electron 184.0000020 magnetization augmentation part 6.1699869 magnetization Broyden mixing: rms(total) = 0.21578E-01 rms(broyden)= 0.21501E-01 rms(prec ) = 0.28091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 3.2475 2.5083 1.1824 1.1824 0.9810 0.9810 0.9226 0.6154 0.6154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22819.47456339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51891230 PAW double counting = 18982.14545758 -18837.76410090 entropy T*S EENTRO = 0.02635953 eigenvalues EBANDS = -2174.45878292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26615539 eV energy without entropy = -383.29251492 energy(sigma->0) = -383.27494190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4657026E-02 (-0.4409683E-03) number of electron 184.0000020 magnetization augmentation part 6.1702013 magnetization Broyden mixing: rms(total) = 0.15851E-01 rms(broyden)= 0.15848E-01 rms(prec ) = 0.20416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 3.6322 2.4602 1.9380 1.1064 1.1064 0.8890 0.8890 0.9576 0.6456 0.6456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22828.67427877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61690752 PAW double counting = 18966.71530058 -18822.31900757 entropy T*S EENTRO = 0.02612243 eigenvalues EBANDS = -2165.37641901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27081242 eV energy without entropy = -383.29693485 energy(sigma->0) = -383.27951990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1202361E-01 (-0.4112323E-03) number of electron 184.0000020 magnetization augmentation part 6.1694247 magnetization Broyden mixing: rms(total) = 0.85656E-02 rms(broyden)= 0.85578E-02 rms(prec ) = 0.11575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5549 4.8948 2.4405 2.4405 1.1159 1.0579 1.0579 0.9519 0.9519 0.8700 0.6612 0.6612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22837.12353498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68240092 PAW double counting = 18959.12614602 -18814.73047881 entropy T*S EENTRO = 0.02589044 eigenvalues EBANDS = -2157.00382203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28283603 eV energy without entropy = -383.30872648 energy(sigma->0) = -383.29146618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1114597E-01 (-0.4368557E-03) number of electron 184.0000020 magnetization augmentation part 6.1702466 magnetization Broyden mixing: rms(total) = 0.92271E-02 rms(broyden)= 0.91849E-02 rms(prec ) = 0.10559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5931 5.6207 2.5770 2.4788 1.1632 1.1632 1.0255 1.0250 1.0250 0.8933 0.8933 0.6263 0.6263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22843.00541914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69811284 PAW double counting = 18952.05831478 -18807.65511370 entropy T*S EENTRO = 0.02542985 eigenvalues EBANDS = -2151.15586903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29398200 eV energy without entropy = -383.31941185 energy(sigma->0) = -383.30245861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6655273E-02 (-0.1282624E-03) number of electron 184.0000020 magnetization augmentation part 6.1705018 magnetization Broyden mixing: rms(total) = 0.46416E-02 rms(broyden)= 0.46327E-02 rms(prec ) = 0.55391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5843 5.6151 2.7294 2.4857 1.2941 1.2941 1.1030 1.1030 0.9620 0.9620 1.0240 0.6337 0.6337 0.7558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22844.71319504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69435809 PAW double counting = 18953.02161397 -18808.61628059 entropy T*S EENTRO = 0.02569157 eigenvalues EBANDS = -2149.45338767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30063727 eV energy without entropy = -383.32632884 energy(sigma->0) = -383.30920113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5394467E-02 (-0.4546416E-04) number of electron 184.0000020 magnetization augmentation part 6.1696785 magnetization Broyden mixing: rms(total) = 0.25888E-02 rms(broyden)= 0.25824E-02 rms(prec ) = 0.34103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6726 6.5894 3.1035 2.2581 2.0239 1.2343 1.2343 1.0465 1.0465 0.9416 0.9416 0.6330 0.6330 0.8655 0.8655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22845.32326088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69134546 PAW double counting = 18959.51748683 -18815.11371002 entropy T*S EENTRO = 0.02570996 eigenvalues EBANDS = -2148.84416550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30603174 eV energy without entropy = -383.33174170 energy(sigma->0) = -383.31460172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5352038E-02 (-0.2704528E-04) number of electron 184.0000020 magnetization augmentation part 6.1699023 magnetization Broyden mixing: rms(total) = 0.19720E-02 rms(broyden)= 0.19712E-02 rms(prec ) = 0.24129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6916 6.9527 3.3727 2.3048 2.3048 1.0893 1.0893 1.1112 1.1112 1.1355 0.9322 0.9322 0.8857 0.8857 0.6333 0.6333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22845.94223721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67611831 PAW double counting = 18961.90292726 -18817.49658429 entropy T*S EENTRO = 0.02570326 eigenvalues EBANDS = -2148.21787351 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31138378 eV energy without entropy = -383.33708703 energy(sigma->0) = -383.31995153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2198243E-02 (-0.1260343E-04) number of electron 184.0000020 magnetization augmentation part 6.1698920 magnetization Broyden mixing: rms(total) = 0.20537E-02 rms(broyden)= 0.20526E-02 rms(prec ) = 0.23517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6949 7.2287 3.5399 2.3332 2.3332 1.1248 1.1248 1.2801 1.2801 1.0629 1.0629 0.8948 0.8948 0.6325 0.6325 0.8466 0.8466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.17768928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67411511 PAW double counting = 18962.82803134 -18818.42165349 entropy T*S EENTRO = 0.02572835 eigenvalues EBANDS = -2147.98267645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31358202 eV energy without entropy = -383.33931037 energy(sigma->0) = -383.32215813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1434108E-02 (-0.5618662E-05) number of electron 184.0000020 magnetization augmentation part 6.1697779 magnetization Broyden mixing: rms(total) = 0.10736E-02 rms(broyden)= 0.10726E-02 rms(prec ) = 0.12999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7579 7.7240 4.1180 2.4833 2.4833 1.4193 1.4193 1.0923 1.0923 1.1400 1.1400 0.9231 0.9231 0.6331 0.6331 0.9829 0.8387 0.8387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.28282654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67240242 PAW double counting = 18962.40733422 -18818.00137665 entropy T*S EENTRO = 0.02567992 eigenvalues EBANDS = -2147.87679191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31501613 eV energy without entropy = -383.34069605 energy(sigma->0) = -383.32357610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1025277E-02 (-0.5496845E-05) number of electron 184.0000020 magnetization augmentation part 6.1698172 magnetization Broyden mixing: rms(total) = 0.54240E-03 rms(broyden)= 0.53780E-03 rms(prec ) = 0.69359E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7957 8.0398 4.7010 2.5272 2.5272 1.5666 1.3635 1.3635 1.0850 1.0850 1.0941 1.0941 0.9768 0.9768 0.6331 0.6331 0.8893 0.8893 0.8773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.35064758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66999533 PAW double counting = 18962.90932509 -18818.50314110 entropy T*S EENTRO = 0.02562522 eigenvalues EBANDS = -2147.80776077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31604140 eV energy without entropy = -383.34166663 energy(sigma->0) = -383.32458315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.5336236E-03 (-0.2245624E-05) number of electron 184.0000020 magnetization augmentation part 6.1697765 magnetization Broyden mixing: rms(total) = 0.52777E-03 rms(broyden)= 0.52724E-03 rms(prec ) = 0.60908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7882 8.2390 4.8053 2.6283 2.5504 1.8801 1.2852 1.2852 1.0708 1.0708 1.1774 1.1774 0.9343 0.9343 0.6330 0.6330 0.9752 0.9752 0.8607 0.8607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.37426886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67031932 PAW double counting = 18962.44159608 -18818.03566853 entropy T*S EENTRO = 0.02561169 eigenvalues EBANDS = -2147.78472713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31657503 eV energy without entropy = -383.34218672 energy(sigma->0) = -383.32511226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1557593E-03 (-0.4753735E-06) number of electron 184.0000020 magnetization augmentation part 6.1697864 magnetization Broyden mixing: rms(total) = 0.29082E-03 rms(broyden)= 0.29040E-03 rms(prec ) = 0.35819E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8019 8.2225 5.0723 2.6463 2.5812 1.5277 1.5277 1.5018 1.5018 1.3400 1.0574 1.0574 1.1381 1.1381 0.9438 0.9438 0.6330 0.6330 0.8517 0.8517 0.8690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.38136139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67024310 PAW double counting = 18961.94012586 -18817.53413275 entropy T*S EENTRO = 0.02562220 eigenvalues EBANDS = -2147.77779021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31673079 eV energy without entropy = -383.34235299 energy(sigma->0) = -383.32527152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1757002E-03 (-0.8282460E-06) number of electron 184.0000020 magnetization augmentation part 6.1698049 magnetization Broyden mixing: rms(total) = 0.32873E-03 rms(broyden)= 0.32803E-03 rms(prec ) = 0.36158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8370 8.4697 5.5957 3.0173 2.6292 2.0444 2.0444 1.2287 1.2287 1.0979 1.0979 1.2418 0.9327 0.9327 1.0606 1.0606 0.6330 0.6330 0.9654 0.9654 0.8490 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.36569568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66979006 PAW double counting = 18961.79132882 -18817.38527653 entropy T*S EENTRO = 0.02562883 eigenvalues EBANDS = -2147.79324439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31690649 eV energy without entropy = -383.34253532 energy(sigma->0) = -383.32544943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7027685E-04 (-0.3406826E-06) number of electron 184.0000020 magnetization augmentation part 6.1698079 magnetization Broyden mixing: rms(total) = 0.21773E-03 rms(broyden)= 0.21758E-03 rms(prec ) = 0.23667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8216 8.5320 5.8115 3.3908 2.4429 2.3942 1.3134 1.3134 1.3470 1.3470 1.0701 1.0701 0.9454 0.9454 1.0348 1.0348 1.1219 1.1219 0.6330 0.6330 0.8750 0.8750 0.8226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.36958359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66983886 PAW double counting = 18961.75955843 -18817.35350096 entropy T*S EENTRO = 0.02561505 eigenvalues EBANDS = -2147.78946697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31697676 eV energy without entropy = -383.34259182 energy(sigma->0) = -383.32551511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1956254E-04 (-0.1978964E-06) number of electron 184.0000020 magnetization augmentation part 6.1698118 magnetization Broyden mixing: rms(total) = 0.12934E-03 rms(broyden)= 0.12916E-03 rms(prec ) = 0.14647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8213 8.5694 6.0083 3.4869 2.4335 2.4335 1.6574 1.3858 1.3858 1.1137 1.1137 1.2865 1.0572 1.0572 1.0819 1.0819 0.9458 0.9458 0.6330 0.6330 0.9388 0.9388 0.8507 0.8507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.37030779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66997156 PAW double counting = 18961.74712173 -18817.34108590 entropy T*S EENTRO = 0.02561212 eigenvalues EBANDS = -2147.78887044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31699633 eV energy without entropy = -383.34260845 energy(sigma->0) = -383.32553370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.2188836E-04 (-0.9002666E-07) number of electron 184.0000020 magnetization augmentation part 6.1698056 magnetization Broyden mixing: rms(total) = 0.70077E-04 rms(broyden)= 0.69990E-04 rms(prec ) = 0.84610E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8454 8.7589 6.3245 3.8335 2.4317 2.4317 1.8383 1.5292 1.5292 1.1481 1.1481 1.0385 1.0385 1.3193 1.0598 1.0598 1.1463 0.9506 0.9506 0.6330 0.6330 0.8889 0.8889 0.8541 0.8541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.37356250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67004569 PAW double counting = 18961.82958221 -18817.42359761 entropy T*S EENTRO = 0.02561439 eigenvalues EBANDS = -2147.78566280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31701822 eV energy without entropy = -383.34263260 energy(sigma->0) = -383.32555634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1551912E-04 (-0.6410747E-07) number of electron 184.0000020 magnetization augmentation part 6.1697929 magnetization Broyden mixing: rms(total) = 0.74711E-04 rms(broyden)= 0.74642E-04 rms(prec ) = 0.81947E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8601 8.8035 6.5707 4.1114 2.6253 2.3756 2.1881 1.4788 1.4788 1.0669 1.0669 1.2994 1.2994 1.0812 1.0812 1.1361 1.1361 0.9430 0.9430 0.6330 0.6330 0.9935 0.9935 0.8560 0.8560 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.37686396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67017202 PAW double counting = 18961.87352855 -18817.46757183 entropy T*S EENTRO = 0.02561187 eigenvalues EBANDS = -2147.78247280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31703373 eV energy without entropy = -383.34264561 energy(sigma->0) = -383.32557102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.8329403E-05 (-0.2869976E-07) number of electron 184.0000020 magnetization augmentation part 6.1697929 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16503.49885681 -Hartree energ DENC = -22846.37351931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67007888 PAW double counting = 18961.87326317 -18817.46727147 entropy T*S EENTRO = 0.02561158 eigenvalues EBANDS = -2147.78576732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31704206 eV energy without entropy = -383.34265365 energy(sigma->0) = -383.32557926 -------------------------------------------------------------------------------------------------------- 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 -57.1101 2 -57.1766 3 -57.1450 4 -58.0429 5 -57.9659 6 -58.4034 7 -92.7982 8 -92.8796 9 -93.0027 10 -92.7732 11 -92.7416 12 -93.6519 13 -94.0110 14 -93.5402 15 -93.2063 16 -93.2723 17 -79.1218 18 -79.5746 19 -79.8553 20 -79.5392 21 -79.9933 22 -80.2531 23 -81.0399 24 -80.6551 25 -71.8826 26 -72.1080 27 -72.2599 28 -72.3473 29 -72.7635 30 -72.6487 31 -41.2521 32 -41.1844 33 -43.2335 34 -40.9820 35 -40.9560 36 -41.0241 37 -41.0417 38 -40.9698 39 -41.0066 40 -44.2282 41 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----------------------------------------------------------------------------------- 11.08609 11.52004 6.17702 -0.113033 -0.058899 -0.004235 10.95732 9.28102 8.35643 -0.001921 -0.047280 -0.024706 13.79032 10.05812 5.89580 -0.209424 -0.186423 -0.115212 18.67330 12.34368 5.26475 0.110363 -0.076209 0.047691 17.68100 10.44427 7.55822 0.046303 0.028602 -0.051116 19.00945 14.44636 7.57615 0.023052 0.012683 0.026128 10.39112 10.98498 7.83188 -0.015855 0.030064 0.120529 12.92648 11.71491 6.11136 0.109526 -0.213136 0.014614 7.22946 11.04299 8.34884 0.057114 -0.145841 -0.003585 5.96552 9.31215 10.47383 -0.021181 0.061127 -0.072965 6.65529 8.12464 7.73487 -0.015526 0.078520 0.002717 17.40557 11.09575 5.83103 -0.272221 0.226659 0.030092 18.47362 14.10588 5.81883 0.071250 0.044120 -0.001531 17.17233 8.58761 3.73186 0.019822 0.164854 0.023263 16.23614 5.89862 4.72605 0.134812 0.169969 0.217333 19.18224 6.51913 4.75450 0.180961 0.036898 -0.019296 10.78589 12.11964 8.97723 -0.049686 -0.065743 -0.035226 8.74553 10.95122 7.72941 -0.194740 0.037231 0.028326 13.32022 12.43424 7.58295 -0.093806 -0.064465 0.101775 13.29916 12.77072 4.88005 -0.230628 -0.026448 -0.048716 15.96762 11.93498 5.75128 -0.059801 -0.511941 0.065210 17.36906 9.80551 4.82279 -0.010023 0.014727 -0.032564 16.82471 14.41315 5.64598 0.109416 0.125492 0.000438 19.29880 15.09289 4.77026 0.035865 0.067714 -0.024500 6.63913 9.47885 8.86174 0.027587 0.035434 -0.011517 6.47330 8.55106 6.07941 -0.046674 -0.000474 -0.018277 4.45177 10.09250 10.77604 -0.013389 -0.022895 0.008782 17.55126 7.02832 4.37607 -0.182120 -0.073535 0.009128 20.41790 7.44473 3.98596 -0.107952 -0.081945 0.120721 15.52403 5.03985 3.42559 -0.069857 -0.062332 -0.218412 10.79132 10.80319 5.39192 -0.014177 0.001942 0.008972 10.62272 12.48470 5.92063 -0.072860 0.088102 -0.014224 11.68026 12.48686 8.82952 0.062764 0.021570 -0.008079 10.69805 8.50818 7.61549 -0.004440 0.023798 0.017069 10.48608 9.00368 9.31181 -0.012102 0.009797 -0.004714 12.04676 9.25573 8.50443 0.017683 0.002046 0.013180 14.85935 10.23918 5.84984 0.076606 -0.076176 0.026676 13.52948 9.59029 4.92422 -0.168365 -0.011317 0.345030 13.61955 9.35475 6.73058 -0.227529 0.052882 -0.243871 14.24451 12.70500 7.69436 0.072028 -0.062272 -0.018925 14.23906 12.77698 4.64503 0.118970 -0.134076 -0.122086 7.17730 11.92454 9.55327 0.011242 0.028829 0.006516 6.36178 11.60293 7.27504 0.004884 0.023112 -0.019625 5.76442 7.85104 10.68781 0.010096 -0.012858 0.004428 6.91162 9.89689 11.46373 0.005649 0.001967 0.014542 7.95358 7.39387 7.82287 0.006162 -0.012839 -0.008858 5.52744 7.23273 8.13398 -0.006867 -0.004953 0.004472 7.28297 8.84196 5.53817 0.008343 0.012198 -0.000766 5.63201 9.01791 5.74594 0.050948 -0.019548 0.021897 4.42877 11.08473 11.00064 0.004695 -0.006961 -0.006215 3.61035 9.81753 10.27205 0.042405 0.009673 0.019390 19.67009 11.97600 5.54590 0.214819 0.090960 -0.082022 18.61659 12.35052 4.16255 0.098138 0.011095 -0.035982 16.03663 12.90729 5.68717 0.382328 0.445113 -0.009472 18.64152 9.90999 7.60475 0.018952 -0.034215 0.078560 16.88883 9.73928 7.85375 0.008076 0.024533 -0.048778 17.70133 11.25828 8.29886 0.019569 -0.012988 0.001338 18.85221 15.50214 7.84862 -0.001419 -0.006954 0.000922 20.07737 14.21803 7.71598 -0.002313 0.000143 0.007475 18.44083 13.83510 8.29273 -0.004434 -0.002447 0.002515 16.50507 15.32757 5.60015 0.020558 0.023793 -0.008706 19.83541 15.80746 5.14511 0.005241 0.020501 -0.011843 15.74293 8.55056 3.30004 0.014408 -0.004644 0.020088 18.04964 8.91050 2.56975 -0.008933 -0.007413 0.005976 16.83834 4.88609 5.64646 -0.018865 0.014716 -0.025233 15.13403 6.66242 5.37818 0.023290 -0.017356 -0.030053 19.46388 6.64189 6.21669 -0.007545 0.001668 -0.001428 19.29969 5.09102 4.33269 -0.004427 0.004876 -0.002919 20.81500 8.25961 4.44260 0.020604 0.019038 0.000519 20.50573 7.50284 2.97720 0.014108 0.017145 -0.086144 14.85670 5.50226 2.81072 0.006599 -0.019777 0.034727 16.04485 4.32938 2.91584 -0.003122 0.000764 0.020760 ----------------------------------------------------------------------------------- total drift: 0.005951 0.001044 -0.023336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3170420636 eV energy without entropy= -383.3426536466 energy(sigma->0) = -383.32557926 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.501 0.013 2.186 2 0.672 1.504 0.017 2.193 3 0.673 1.505 0.017 2.195 4 0.672 1.502 0.013 2.187 5 0.672 1.505 0.017 2.194 6 0.671 1.506 0.017 2.194 7 0.667 0.959 0.333 1.959 8 0.673 0.959 0.315 1.946 9 0.673 0.963 0.273 1.908 10 0.678 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.961 0.338 1.964 13 0.672 0.960 0.317 1.949 14 0.671 0.963 0.275 1.909 15 0.679 0.982 0.236 1.897 16 0.679 0.979 0.239 1.897 17 1.245 2.945 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.243 2.947 0.010 4.201 20 1.247 2.944 0.011 4.201 21 1.243 2.968 0.010 4.221 22 1.230 2.987 0.004 4.220 23 1.239 2.961 0.009 4.209 24 1.245 2.946 0.011 4.202 25 0.975 2.188 0.006 3.169 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.209 28 0.974 2.196 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.238 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.161 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.165 0.002 0.000 0.168 38 0.160 0.002 0.000 0.162 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 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 0.153 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 0.163 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 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 0.166 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.83 3.04 91.96 total amount of memory used by VASP MPI-rank0 1508464. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 319.696 User time (sec): 314.686 System time (sec): 5.010 Elapsed time (sec): 319.794 Maximum memory used (kb): 2888348. Average memory used (kb): N/A Minor page faults: 240873 Major page faults: 0 Voluntary context switches: 4092