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 07:24:27 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.220 0.526 0.334- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.272 0.396 0.286- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.648 0.643 0.478- 53 1.10 52 1.11 12 1.80 13 1.86 5 0.560 0.587 0.512- 55 1.11 57 1.15 56 1.19 12 1.83 6 0.590 0.777 0.478- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.274 0.489 0.292- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.174 0.535 0.253- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.365 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.446 0.469 0.350- 45 1.48 44 1.55 25 1.73 27 1.89 11 0.379 0.420 0.495- 47 1.50 46 1.50 26 1.73 25 1.75 12 0.609 0.580 0.440- 22 1.64 21 1.69 4 1.80 5 1.83 13 0.639 0.728 0.432- 24 1.66 23 1.68 4 1.86 6 1.89 14 0.631 0.423 0.428- 64 1.48 63 1.51 22 1.64 28 1.74 15 0.566 0.322 0.357- 65 1.49 66 1.49 28 1.73 30 1.74 16 0.561 0.368 0.553- 67 1.49 68 1.50 29 1.69 28 1.79 17 0.286 0.520 0.194- 33 0.98 7 1.65 18 0.313 0.511 0.364- 9 1.65 7 1.65 19 0.198 0.561 0.160- 40 0.97 8 1.67 20 0.138 0.595 0.282- 41 0.97 8 1.66 21 0.594 0.587 0.332- 54 0.99 12 1.69 22 0.624 0.501 0.454- 14 1.64 12 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.686 0.771 0.447- 62 0.97 13 1.66 25 0.397 0.472 0.408- 10 1.73 11 1.75 9 1.75 26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73 27 0.449 0.561 0.328- 51 1.06 50 1.24 10 1.89 28 0.585 0.371 0.444- 15 1.73 14 1.74 16 1.79 29 0.597 0.386 0.637- 69 1.02 70 1.02 16 1.69 30 0.600 0.258 0.317- 72 1.01 71 1.02 15 1.74 31 0.209 0.497 0.393- 1 1.10 32 0.228 0.577 0.358- 1 1.10 33 0.261 0.542 0.163- 17 0.98 34 0.267 0.372 0.352- 2 1.10 35 0.304 0.376 0.259- 2 1.10 36 0.246 0.379 0.241- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.298- 3 1.10 39 0.164 0.415 0.212- 3 1.10 40 0.179 0.584 0.116- 19 0.97 41 0.110 0.582 0.307- 20 0.97 42 0.381 0.558 0.278- 9 1.48 43 0.365 0.597 0.430- 9 1.50 44 0.479 0.431 0.414- 10 1.55 45 0.454 0.441 0.260- 10 1.48 46 0.348 0.370 0.454- 11 1.50 47 0.420 0.387 0.532- 11 1.50 48 0.319 0.476 0.568- 26 1.02 49 0.366 0.490 0.623- 26 1.02 50 0.490 0.562 0.319- 27 1.24 51 0.442 0.583 0.391- 27 1.06 52 0.638 0.642 0.550- 4 1.11 53 0.682 0.626 0.468- 4 1.10 54 0.608 0.625 0.301- 21 0.99 55 0.558 0.584 0.586- 5 1.11 56 0.554 0.531 0.485- 5 1.19 57 0.536 0.625 0.481- 5 1.15 58 0.589 0.827 0.448- 6 1.10 59 0.592 0.783 0.551- 6 1.10 60 0.558 0.753 0.463- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.686 0.804 0.494- 24 0.97 63 0.642 0.418 0.330- 14 1.51 64 0.671 0.403 0.482- 14 1.48 65 0.524 0.290 0.390- 15 1.49 66 0.558 0.365 0.277- 15 1.49 67 0.524 0.417 0.562- 16 1.49 68 0.544 0.298 0.563- 16 1.50 69 0.602 0.435 0.654- 29 1.02 70 0.624 0.357 0.652- 29 1.02 71 0.625 0.270 0.274- 30 1.02 72 0.610 0.221 0.359- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.220136300 0.526167840 0.334045050 0.272301240 0.395647170 0.286086930 0.142144840 0.454827580 0.235679120 0.647792170 0.642672080 0.478235540 0.560461960 0.586930530 0.511928050 0.590165320 0.776697260 0.478120410 0.273736650 0.488908290 0.292241840 0.173570050 0.534596020 0.253305700 0.364660560 0.538409070 0.367476950 0.446290820 0.468587990 0.350369740 0.378950030 0.419708540 0.494665220 0.609445150 0.579615980 0.439805970 0.638869270 0.727960270 0.432434850 0.631446130 0.422621500 0.427719240 0.566157560 0.321856120 0.356787950 0.561088430 0.367713210 0.552716620 0.286424840 0.520264710 0.193503530 0.312860830 0.511130140 0.363803870 0.197994410 0.561446920 0.159637690 0.138146770 0.594878710 0.281665770 0.594025820 0.586697580 0.331748640 0.623937700 0.501174240 0.454336890 0.633363620 0.715759710 0.322386330 0.685730900 0.770913140 0.447441020 0.396527060 0.471950990 0.408232010 0.350262940 0.458250040 0.580254450 0.448524800 0.561463660 0.328138360 0.585385940 0.370913370 0.443995180 0.596801860 0.386430010 0.636591350 0.600390880 0.258354520 0.317414890 0.208733500 0.497456770 0.392553380 0.228471460 0.576838570 0.358111010 0.261377760 0.542185790 0.163289840 0.267049690 0.372279300 0.351571910 0.303981110 0.376397120 0.259390890 0.245529820 0.378794150 0.241220830 0.115606600 0.461156120 0.185640100 0.126524210 0.437372410 0.298019710 0.164399370 0.414724860 0.212316370 0.179189890 0.583753980 0.115912820 0.109690290 0.582173560 0.307321360 0.380871000 0.557736120 0.278215550 0.365029570 0.596756320 0.429976700 0.478644580 0.431292990 0.414153520 0.453788250 0.441453170 0.260052930 0.347744180 0.369795740 0.454251330 0.419601190 0.386679910 0.532003530 0.319032630 0.475526260 0.567881400 0.366376670 0.489539700 0.622843330 0.489501150 0.562326900 0.319337900 0.442277560 0.582774100 0.391457730 0.638084170 0.641660060 0.549702080 0.682263560 0.626371270 0.467943690 0.608150030 0.624883970 0.300524580 0.557968810 0.584047800 0.585656780 0.554496210 0.531382800 0.485423360 0.535978710 0.624654090 0.481108190 0.589338430 0.827186330 0.448456820 0.592076050 0.782692710 0.551077810 0.557869150 0.753129850 0.462983840 0.641082270 0.752883600 0.283872850 0.685666500 0.804347710 0.493867790 0.642228260 0.418274670 0.329642180 0.670563170 0.402698240 0.482090090 0.524295270 0.290029280 0.389526660 0.557749970 0.365052820 0.277208150 0.524054050 0.417184260 0.561958210 0.543615050 0.297833720 0.563446040 0.602275340 0.434887560 0.653859180 0.623674720 0.357440210 0.652345900 0.625200360 0.270211180 0.274157330 0.610032380 0.220889760 0.358665200 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) 0.22013630 0.52616784 0.33404505 0.27230124 0.39564717 0.28608693 0.14214484 0.45482758 0.23567912 0.64779217 0.64267208 0.47823554 0.56046196 0.58693053 0.51192805 0.59016532 0.77669726 0.47812041 0.27373665 0.48890829 0.29224184 0.17357005 0.53459602 0.25330570 0.36466056 0.53840907 0.36747695 0.44629082 0.46858799 0.35036974 0.37895003 0.41970854 0.49466522 0.60944515 0.57961598 0.43980597 0.63886927 0.72796027 0.43243485 0.63144613 0.42262150 0.42771924 0.56615756 0.32185612 0.35678795 0.56108843 0.36771321 0.55271662 0.28642484 0.52026471 0.19350353 0.31286083 0.51113014 0.36380387 0.19799441 0.56144692 0.15963769 0.13814677 0.59487871 0.28166577 0.59402582 0.58669758 0.33174864 0.62393770 0.50117424 0.45433689 0.63336362 0.71575971 0.32238633 0.68573090 0.77091314 0.44744102 0.39652706 0.47195099 0.40823201 0.35026294 0.45825004 0.58025445 0.44852480 0.56146366 0.32813836 0.58538594 0.37091337 0.44399518 0.59680186 0.38643001 0.63659135 0.60039088 0.25835452 0.31741489 0.20873350 0.49745677 0.39255338 0.22847146 0.57683857 0.35811101 0.26137776 0.54218579 0.16328984 0.26704969 0.37227930 0.35157191 0.30398111 0.37639712 0.25939089 0.24552982 0.37879415 0.24122083 0.11560660 0.46115612 0.18564010 0.12652421 0.43737241 0.29801971 0.16439937 0.41472486 0.21231637 0.17918989 0.58375398 0.11591282 0.10969029 0.58217356 0.30732136 0.38087100 0.55773612 0.27821555 0.36502957 0.59675632 0.42997670 0.47864458 0.43129299 0.41415352 0.45378825 0.44145317 0.26005293 0.34774418 0.36979574 0.45425133 0.41960119 0.38667991 0.53200353 0.31903263 0.47552626 0.56788140 0.36637667 0.48953970 0.62284333 0.48950115 0.56232690 0.31933790 0.44227756 0.58277410 0.39145773 0.63808417 0.64166006 0.54970208 0.68226356 0.62637127 0.46794369 0.60815003 0.62488397 0.30052458 0.55796881 0.58404780 0.58565678 0.55449621 0.53138280 0.48542336 0.53597871 0.62465409 0.48110819 0.58933843 0.82718633 0.44845682 0.59207605 0.78269271 0.55107781 0.55786915 0.75312985 0.46298384 0.64108227 0.75288360 0.28387285 0.68566650 0.80434771 0.49386779 0.64222826 0.41827467 0.32964218 0.67056317 0.40269824 0.48209009 0.52429527 0.29002928 0.38952666 0.55774997 0.36505282 0.27720815 0.52405405 0.41718426 0.56195821 0.54361505 0.29783372 0.56344604 0.60227534 0.43488756 0.65385918 0.62367472 0.35744021 0.65234590 0.62520036 0.27021118 0.27415733 0.61003238 0.22088976 0.35866520 position of ions in cartesian coordinates (Angst): 6.60408900 10.52335680 5.01067575 8.16903720 7.91294340 4.29130395 4.26434520 9.09655160 3.53518680 19.43376510 12.85344160 7.17353310 16.81385880 11.73861060 7.67892075 17.70495960 15.53394520 7.17180615 8.21209950 9.77816580 4.38362760 5.20710150 10.69192040 3.79958550 10.93981680 10.76818140 5.51215425 13.38872460 9.37175980 5.25554610 11.36850090 8.39417080 7.41997830 18.28335450 11.59231960 6.59708955 19.16607810 14.55920540 6.48652275 18.94338390 8.45243000 6.41578860 16.98472680 6.43712240 5.35181925 16.83265290 7.35426420 8.29074930 8.59274520 10.40529420 2.90255295 9.38582490 10.22260280 5.45705805 5.93983230 11.22893840 2.39456535 4.14440310 11.89757420 4.22498655 17.82077460 11.73395160 4.97622960 18.71813100 10.02348480 6.81505335 19.00090860 14.31519420 4.83579495 20.57192700 15.41826280 6.71161530 11.89581180 9.43901980 6.12348015 10.50788820 9.16500080 8.70381675 13.45574400 11.22927320 4.92207540 17.56157820 7.41826740 6.65992770 17.90405580 7.72860020 9.54887025 18.01172640 5.16709040 4.76122335 6.26200500 9.94913540 5.88830070 6.85414380 11.53677140 5.37166515 7.84133280 10.84371580 2.44934760 8.01149070 7.44558600 5.27357865 9.11943330 7.52794240 3.89086335 7.36589460 7.57588300 3.61831245 3.46819800 9.22312240 2.78460150 3.79572630 8.74744820 4.47029565 4.93198110 8.29449720 3.18474555 5.37569670 11.67507960 1.73869230 3.29070870 11.64347120 4.60982040 11.42613000 11.15472240 4.17323325 10.95088710 11.93512640 6.44965050 14.35933740 8.62585980 6.21230280 13.61364750 8.82906340 3.90079395 10.43232540 7.39591480 6.81376995 12.58803570 7.73359820 7.98005295 9.57097890 9.51052520 8.51822100 10.99130010 9.79079400 9.34264995 14.68503450 11.24653800 4.79006850 13.26832680 11.65548200 5.87186595 19.14252510 12.83320120 8.24553120 20.46790680 12.52742540 7.01915535 18.24450090 12.49767940 4.50786870 16.73906430 11.68095600 8.78485170 16.63488630 10.62765600 7.28135040 16.07936130 12.49308180 7.21662285 17.68015290 16.54372660 6.72685230 17.76228150 15.65385420 8.26616715 16.73607450 15.06259700 6.94475760 19.23246810 15.05767200 4.25809275 20.56999500 16.08695420 7.40801685 19.26684780 8.36549340 4.94463270 20.11689510 8.05396480 7.23135135 15.72885810 5.80058560 5.84289990 16.73249910 7.30105640 4.15812225 15.72162150 8.34368520 8.42937315 16.30845150 5.95667440 8.45169060 18.06826020 8.69775120 9.80788770 18.71024160 7.14880420 9.78518850 18.75601080 5.40422360 4.11235995 18.30097140 4.41779520 5.37997800 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1425 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1440933E+04 (-0.4419671E+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 = 15011.63018557 -Hartree energ DENC = -20538.97086492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81427296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02184167 eigenvalues EBANDS = -1101.41240263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1440.93298483 eV energy without entropy = 1440.91114316 energy(sigma->0) = 1440.92570428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1203741E+04 (-0.1129126E+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 = 15011.63018557 -Hartree energ DENC = -20538.97086492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81427296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03633562 eigenvalues EBANDS = -2305.16811300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 237.19176841 eV energy without entropy = 237.15543279 energy(sigma->0) = 237.17965653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.6001615E+03 (-0.5960700E+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 = 15011.63018557 -Hartree energ DENC = -20538.97086492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81427296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03663482 eigenvalues EBANDS = -2905.32988591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.96970530 eV energy without entropy = -363.00634012 energy(sigma->0) = -362.98191690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6678735E+02 (-0.6654051E+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 = 15011.63018557 -Hartree energ DENC = -20538.97086492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81427296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01211321 eigenvalues EBANDS = -2972.09271903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.75706002 eV energy without entropy = -429.76917323 energy(sigma->0) = -429.76109776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1467386E+01 (-0.1464034E+01) number of electron 184.0000064 magnetization augmentation part 8.2138334 magnetization Broyden mixing: rms(total) = 0.42349E+01 rms(broyden)= 0.42325E+01 rms(prec ) = 0.43942E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -20538.97086492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81427296 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01213415 eigenvalues EBANDS = -2973.56012610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.22444616 eV energy without entropy = -431.23658031 energy(sigma->0) = -431.22849088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4503272E+02 (-0.1478596E+02) number of electron 184.0000051 magnetization augmentation part 6.2950067 magnetization Broyden mixing: rms(total) = 0.20686E+01 rms(broyden)= 0.20678E+01 rms(prec ) = 0.21063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 1.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -20963.95810664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.76139004 PAW double counting = 10091.37132664 -9945.80072692 entropy T*S EENTRO = 0.04788589 eigenvalues EBANDS = -2523.48538235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.19172218 eV energy without entropy = -386.23960807 energy(sigma->0) = -386.20768414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3335435E+01 (-0.1222997E+01) number of electron 184.0000049 magnetization augmentation part 6.0305669 magnetization Broyden mixing: rms(total) = 0.10339E+01 rms(broyden)= 0.10337E+01 rms(prec ) = 0.10592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 1.2831 1.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21101.58627244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.54618740 PAW double counting = 14879.56416494 -14734.63680383 entropy T*S EENTRO = 0.02128362 eigenvalues EBANDS = -2389.63673802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85628717 eV energy without entropy = -382.87757079 energy(sigma->0) = -382.86338171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1485392E+01 (-0.1947136E+00) number of electron 184.0000051 magnetization augmentation part 6.1181481 magnetization Broyden mixing: rms(total) = 0.43033E+00 rms(broyden)= 0.43027E+00 rms(prec ) = 0.45008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.2378 1.0623 1.0623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21176.86028061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.57601963 PAW double counting = 17119.78698661 -16975.06640487 entropy T*S EENTRO = 0.04865947 eigenvalues EBANDS = -2316.72776689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.37089550 eV energy without entropy = -381.41955496 energy(sigma->0) = -381.38711532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5201344E+00 (-0.1414475E+00) number of electron 184.0000051 magnetization augmentation part 6.0965505 magnetization Broyden mixing: rms(total) = 0.11239E+00 rms(broyden)= 0.11225E+00 rms(prec ) = 0.13221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.3155 1.0534 1.0534 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21258.26300127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.52524863 PAW double counting = 18738.68812783 -18594.23915081 entropy T*S EENTRO = 0.02960666 eigenvalues EBANDS = -2238.46348332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.85076113 eV energy without entropy = -380.88036779 energy(sigma->0) = -380.86063002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7096030E-01 (-0.1937355E-01) number of electron 184.0000050 magnetization augmentation part 6.0813270 magnetization Broyden mixing: rms(total) = 0.88224E-01 rms(broyden)= 0.88141E-01 rms(prec ) = 0.10492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 2.2990 1.1847 0.8718 0.8424 0.8424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21279.60926089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.17182672 PAW double counting = 18866.69867878 -18722.23507013 entropy T*S EENTRO = 0.03794434 eigenvalues EBANDS = -2217.71581081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77980083 eV energy without entropy = -380.81774517 energy(sigma->0) = -380.79244894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2644494E-01 (-0.9306018E-02) number of electron 184.0000050 magnetization augmentation part 6.0807491 magnetization Broyden mixing: rms(total) = 0.76008E-01 rms(broyden)= 0.75921E-01 rms(prec ) = 0.91719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 2.1547 1.6967 1.1204 1.1204 0.8790 0.4394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21289.50150242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.34230585 PAW double counting = 18860.79163202 -18716.28927093 entropy T*S EENTRO = 0.04304218 eigenvalues EBANDS = -2208.01145375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75335589 eV energy without entropy = -380.79639807 energy(sigma->0) = -380.76770328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2471170E-01 (-0.7355067E-02) number of electron 184.0000050 magnetization augmentation part 6.0790785 magnetization Broyden mixing: rms(total) = 0.10031E+00 rms(broyden)= 0.10012E+00 rms(prec ) = 0.11442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 2.0865 2.0865 1.0655 1.0655 0.7371 0.7371 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21307.43579700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61005635 PAW double counting = 18831.79666731 -18687.22433318 entropy T*S EENTRO = 0.04452355 eigenvalues EBANDS = -2190.39165238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.72864419 eV energy without entropy = -380.77316774 energy(sigma->0) = -380.74348537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1527132E-01 (-0.2256650E-01) number of electron 184.0000050 magnetization augmentation part 6.0816547 magnetization Broyden mixing: rms(total) = 0.40366E-01 rms(broyden)= 0.40013E-01 rms(prec ) = 0.53840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 2.4887 2.4887 1.0807 1.0807 0.8742 0.6189 0.6189 0.3999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21315.12552228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.73775599 PAW double counting = 18824.10075783 -18679.51412833 entropy T*S EENTRO = 0.04714182 eigenvalues EBANDS = -2182.83126906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.71337287 eV energy without entropy = -380.76051469 energy(sigma->0) = -380.72908681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1020268E-01 (-0.1850637E-02) number of electron 184.0000050 magnetization augmentation part 6.0761426 magnetization Broyden mixing: rms(total) = 0.39103E-01 rms(broyden)= 0.39015E-01 rms(prec ) = 0.48117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 2.8013 2.5633 1.1177 1.1177 0.8941 0.8941 0.9148 0.4492 0.3700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21332.60032056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03268938 PAW double counting = 18819.35829732 -18674.73988564 entropy T*S EENTRO = 0.04262805 eigenvalues EBANDS = -2165.66846989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.70317019 eV energy without entropy = -380.74579823 energy(sigma->0) = -380.71737954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1225332E-02 (-0.1208957E-02) number of electron 184.0000050 magnetization augmentation part 6.0744944 magnetization Broyden mixing: rms(total) = 0.21233E-01 rms(broyden)= 0.21218E-01 rms(prec ) = 0.27939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 3.2034 2.5377 1.2167 1.2167 1.0091 1.0091 0.9645 0.6222 0.5140 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21344.49141036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18610883 PAW double counting = 18809.61822685 -18664.98703881 entropy T*S EENTRO = 0.04156834 eigenvalues EBANDS = -2153.94374154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.70439552 eV energy without entropy = -380.74596386 energy(sigma->0) = -380.71825163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1022157E-01 (-0.4243289E-03) number of electron 184.0000050 magnetization augmentation part 6.0743153 magnetization Broyden mixing: rms(total) = 0.15027E-01 rms(broyden)= 0.15020E-01 rms(prec ) = 0.19542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 4.2949 2.5286 2.2381 1.1729 1.1729 0.9701 0.9701 0.9307 0.6716 0.4961 0.3678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21355.11935027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25556259 PAW double counting = 18783.35949639 -18638.71507817 entropy T*S EENTRO = 0.04086542 eigenvalues EBANDS = -2143.40800421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.71461709 eV energy without entropy = -380.75548250 energy(sigma->0) = -380.72823889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1359284E-01 (-0.7892225E-03) number of electron 184.0000050 magnetization augmentation part 6.0751265 magnetization Broyden mixing: rms(total) = 0.17046E-01 rms(broyden)= 0.16979E-01 rms(prec ) = 0.19347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 4.7560 2.5251 2.2027 1.2484 1.2484 1.0032 1.0032 0.9812 0.7761 0.7761 0.4919 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21366.25906811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33220480 PAW double counting = 18771.64841401 -18627.00079045 entropy T*S EENTRO = 0.04142050 eigenvalues EBANDS = -2132.36228183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.72820993 eV energy without entropy = -380.76963043 energy(sigma->0) = -380.74201676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6668639E-02 (-0.1932038E-03) number of electron 184.0000050 magnetization augmentation part 6.0744038 magnetization Broyden mixing: rms(total) = 0.71345E-02 rms(broyden)= 0.71071E-02 rms(prec ) = 0.83111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 5.3023 2.4682 2.4682 1.2273 1.2273 1.0538 1.0538 0.9480 0.8114 0.8114 0.3671 0.5068 0.5423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21368.89340577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34411301 PAW double counting = 18772.68086602 -18628.03343687 entropy T*S EENTRO = 0.04085180 eigenvalues EBANDS = -2129.74575792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.73487857 eV energy without entropy = -380.77573037 energy(sigma->0) = -380.74849584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4488621E-02 (-0.3383062E-04) number of electron 184.0000050 magnetization augmentation part 6.0741483 magnetization Broyden mixing: rms(total) = 0.59141E-02 rms(broyden)= 0.59127E-02 rms(prec ) = 0.69018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 5.9745 2.7945 2.4699 1.5021 1.5021 1.1914 0.9351 0.9351 0.9795 0.9795 0.7138 0.7138 0.4942 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21370.42386778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34917571 PAW double counting = 18775.96202909 -18631.31510412 entropy T*S EENTRO = 0.04087373 eigenvalues EBANDS = -2128.22436499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.73936719 eV energy without entropy = -380.78024092 energy(sigma->0) = -380.75299177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8438944E-02 (-0.7529317E-04) number of electron 184.0000050 magnetization augmentation part 6.0741885 magnetization Broyden mixing: rms(total) = 0.21640E-02 rms(broyden)= 0.21575E-02 rms(prec ) = 0.28417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5916 6.7029 3.1499 2.4005 2.0711 1.2482 1.2482 1.0661 1.0661 0.8449 0.8449 0.9267 0.7214 0.7214 0.4944 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21371.99784823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33960011 PAW double counting = 18783.73584192 -18639.08837667 entropy T*S EENTRO = 0.04062428 eigenvalues EBANDS = -2126.64953871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.74780613 eV energy without entropy = -380.78843041 energy(sigma->0) = -380.76134756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4091155E-02 (-0.3210949E-04) number of electron 184.0000050 magnetization augmentation part 6.0740917 magnetization Broyden mixing: rms(total) = 0.40414E-02 rms(broyden)= 0.40352E-02 rms(prec ) = 0.45086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5723 6.7898 3.1672 2.1794 2.1794 1.3349 1.3349 1.1540 1.1540 0.9119 0.9119 0.8342 0.8342 0.8393 0.6692 0.4947 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21372.59217904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33305672 PAW double counting = 18786.73664959 -18642.08832486 entropy T*S EENTRO = 0.04041825 eigenvalues EBANDS = -2126.05340911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75189729 eV energy without entropy = -380.79231554 energy(sigma->0) = -380.76537004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1309415E-02 (-0.7870718E-05) number of electron 184.0000050 magnetization augmentation part 6.0740984 magnetization Broyden mixing: rms(total) = 0.16510E-02 rms(broyden)= 0.16481E-02 rms(prec ) = 0.19498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6638 7.3656 3.9047 2.3989 2.3989 1.4612 1.4612 1.1406 1.1406 0.9652 0.9652 0.9018 0.9018 0.9588 0.7675 0.6903 0.4946 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21372.72892015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33082998 PAW double counting = 18785.94865128 -18641.30021906 entropy T*S EENTRO = 0.04039787 eigenvalues EBANDS = -2125.91583779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75320670 eV energy without entropy = -380.79360457 energy(sigma->0) = -380.76667266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2022962E-02 (-0.1052405E-04) number of electron 184.0000050 magnetization augmentation part 6.0738776 magnetization Broyden mixing: rms(total) = 0.11301E-02 rms(broyden)= 0.11296E-02 rms(prec ) = 0.13050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6550 7.6432 3.9386 2.4321 2.4321 1.5403 1.5403 1.0844 1.0844 0.9634 0.9634 1.0131 1.0131 0.3671 0.4946 0.9113 0.8440 0.8440 0.6810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21373.00901911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32875743 PAW double counting = 18787.15191376 -18642.50393040 entropy T*S EENTRO = 0.04041676 eigenvalues EBANDS = -2125.63525927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75522967 eV energy without entropy = -380.79564643 energy(sigma->0) = -380.76870192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5679146E-03 (-0.2061454E-05) number of electron 184.0000050 magnetization augmentation part 6.0739399 magnetization Broyden mixing: rms(total) = 0.81187E-03 rms(broyden)= 0.80815E-03 rms(prec ) = 0.97570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7081 8.0476 4.5221 2.4758 2.4758 1.5100 1.5100 1.4154 1.4154 1.1183 1.0103 1.0103 0.9052 0.9052 0.3671 0.4946 0.8663 0.8663 0.8549 0.6824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21373.07646169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32791346 PAW double counting = 18786.07176167 -18641.42353046 entropy T*S EENTRO = 0.04046032 eigenvalues EBANDS = -2125.56783204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75579758 eV energy without entropy = -380.79625790 energy(sigma->0) = -380.76928435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5871169E-03 (-0.2758100E-05) number of electron 184.0000050 magnetization augmentation part 6.0740222 magnetization Broyden mixing: rms(total) = 0.44219E-03 rms(broyden)= 0.44185E-03 rms(prec ) = 0.54033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7060 8.2132 4.7517 2.5337 2.5337 1.6047 1.6047 1.2872 1.2872 1.3341 0.9023 0.9023 0.9802 0.9802 1.0065 1.0065 0.3671 0.4946 0.8237 0.8237 0.6836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21373.10070596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32598760 PAW double counting = 18785.56563075 -18640.91733192 entropy T*S EENTRO = 0.04046998 eigenvalues EBANDS = -2125.54232631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75638470 eV energy without entropy = -380.79685467 energy(sigma->0) = -380.76987469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1859330E-03 (-0.5283901E-06) number of electron 184.0000050 magnetization augmentation part 6.0739864 magnetization Broyden mixing: rms(total) = 0.28518E-03 rms(broyden)= 0.28366E-03 rms(prec ) = 0.35106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7325 8.3781 4.9501 2.6913 2.6913 1.7110 1.7110 1.4713 1.4713 1.1963 1.1963 1.0600 1.0600 0.8895 0.8895 0.3671 1.0166 0.4946 0.8279 0.8279 0.7952 0.6852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21373.12391438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32628637 PAW double counting = 18785.59283398 -18640.94465863 entropy T*S EENTRO = 0.04045939 eigenvalues EBANDS = -2125.51946853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75657063 eV energy without entropy = -380.79703002 energy(sigma->0) = -380.77005709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1507902E-03 (-0.4703901E-06) number of electron 184.0000050 magnetization augmentation part 6.0739699 magnetization Broyden mixing: rms(total) = 0.14959E-03 rms(broyden)= 0.14939E-03 rms(prec ) = 0.19778E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7716 8.4760 5.7877 3.1212 2.4321 2.0504 1.6273 1.6273 1.3997 1.3997 1.1139 1.1139 0.3671 0.8889 0.8889 0.9873 0.9873 0.4946 0.9871 0.8635 0.8635 0.8144 0.6841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21373.13957640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32630978 PAW double counting = 18785.41591233 -18640.76776760 entropy T*S EENTRO = 0.04045253 eigenvalues EBANDS = -2125.50394321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75672142 eV energy without entropy = -380.79717395 energy(sigma->0) = -380.77020560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7469558E-04 (-0.2359611E-06) number of electron 184.0000050 magnetization augmentation part 6.0739601 magnetization Broyden mixing: rms(total) = 0.14895E-03 rms(broyden)= 0.14883E-03 rms(prec ) = 0.18049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7973 8.6152 5.9267 3.4220 2.4509 2.2648 1.6428 1.6428 1.5084 1.5084 1.2226 1.2226 1.1821 0.9837 0.9837 0.8907 0.8907 0.3671 0.4946 0.8528 0.8528 0.9045 0.8244 0.6840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21373.14844158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32639404 PAW double counting = 18785.45567041 -18640.80758285 entropy T*S EENTRO = 0.04046035 eigenvalues EBANDS = -2125.49518766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75679612 eV energy without entropy = -380.79725647 energy(sigma->0) = -380.77028290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4276573E-04 (-0.1773007E-06) number of electron 184.0000050 magnetization augmentation part 6.0739692 magnetization Broyden mixing: rms(total) = 0.15411E-03 rms(broyden)= 0.15359E-03 rms(prec ) = 0.17447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8052 8.6055 6.2517 3.7992 2.4288 2.4288 1.5569 1.5569 1.6229 1.6229 1.1631 1.1631 1.1998 1.1998 0.3671 0.8901 0.8901 0.9864 0.9864 0.4946 0.8716 0.8716 0.6841 0.8422 0.8422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21373.15392608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32620568 PAW double counting = 18785.27399019 -18640.62582591 entropy T*S EENTRO = 0.04046781 eigenvalues EBANDS = -2125.48964172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75683888 eV energy without entropy = -380.79730669 energy(sigma->0) = -380.77032815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1931064E-04 (-0.9293376E-07) number of electron 184.0000050 magnetization augmentation part 6.0739799 magnetization Broyden mixing: rms(total) = 0.82050E-04 rms(broyden)= 0.81937E-04 rms(prec ) = 0.90874E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7914 8.6502 6.4068 3.9274 2.5511 2.5511 1.5792 1.5792 1.4309 1.4309 1.2402 1.2402 1.2963 0.3671 1.0871 1.0871 1.0136 1.0136 0.8904 0.8904 0.4946 0.8652 0.8652 0.6840 0.8213 0.8213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21373.15891407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32622436 PAW double counting = 18785.34324312 -18640.69507270 entropy T*S EENTRO = 0.04046218 eigenvalues EBANDS = -2125.48469225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75685819 eV energy without entropy = -380.79732037 energy(sigma->0) = -380.77034558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6082751E-05 (-0.3665346E-07) number of electron 184.0000050 magnetization augmentation part 6.0739799 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15011.63018557 -Hartree energ DENC = -21373.16352571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32630767 PAW double counting = 18785.42094825 -18640.77281461 entropy T*S EENTRO = 0.04045994 eigenvalues EBANDS = -2125.48013098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75686428 eV energy without entropy = -380.79732421 energy(sigma->0) = -380.77035092 -------------------------------------------------------------------------------------------------------- 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 -57.4576 2 -57.3284 3 -57.9044 4 -57.6909 5 -57.6099 6 -58.0927 7 -92.9150 8 -93.4120 9 -92.8753 10 -93.0307 11 -92.7503 12 -93.1974 13 -93.6860 14 -93.2217 15 -92.7916 16 -92.9786 17 -79.2588 18 -79.4809 19 -80.3670 20 -80.1718 21 -79.5510 22 -79.9369 23 -80.5225 24 -80.3141 25 -71.8753 26 -72.2614 27 -72.2676 28 -72.0421 29 -72.5756 30 -72.2369 31 -41.6095 32 -41.5056 33 -43.3111 34 -41.1285 35 -41.0882 36 -41.1896 37 -41.7026 38 -41.7362 39 -41.6664 40 -44.6557 41 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0.964E-04 -.461E-04 0.330E+02 -.236E+01 -.300E+02 -.352E+02 0.436E+01 0.303E+02 0.233E+01 -.202E+01 -.295E+00 -.637E-04 0.361E-04 0.200E-04 0.164E+02 0.586E+02 -.251E+02 -.174E+02 -.613E+02 0.255E+02 0.110E+01 0.282E+01 -.336E+00 -.347E-04 -.677E-05 0.255E-04 -.280E+02 -.565E+02 -.582E+02 0.291E+02 0.633E+02 0.602E+02 -.111E+01 -.688E+01 -.190E+01 -.229E-05 0.297E-04 0.269E-04 -.767E+02 0.576E+02 -.474E+02 0.821E+02 -.616E+02 0.490E+02 -.558E+01 0.408E+01 -.172E+01 0.166E-04 0.201E-05 0.134E-04 -.718E+02 0.110E+02 0.646E+02 0.771E+02 -.929E+01 -.694E+02 -.522E+01 -.166E+01 0.471E+01 0.182E-03 0.920E-04 -.147E-03 -.362E+02 0.837E+02 -.328E+02 0.382E+02 -.893E+02 0.373E+02 -.199E+01 0.542E+01 -.437E+01 0.620E-04 -.146E-03 0.164E-03 ----------------------------------------------------------------------------------------------- 0.268E+02 -.471E+02 -.362E+02 0.469E-12 0.270E-12 0.263E-12 -.268E+02 0.471E+02 0.361E+02 -.511E-03 0.131E-02 0.340E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.60409 10.52336 5.01068 -0.041886 -0.022875 -0.027788 8.16904 7.91294 4.29130 -0.021111 -0.022584 -0.012990 4.26435 9.09655 3.53519 -0.031912 -0.030764 -0.018417 19.43377 12.85344 7.17353 0.495843 0.315635 0.281803 16.81386 11.73861 7.67892 -1.739013 -1.396170 -1.380533 17.70496 15.53395 7.17181 0.088247 -0.067009 -0.025257 8.21210 9.77817 4.38363 0.116131 0.006495 0.079844 5.20710 10.69192 3.79959 0.036666 -0.071875 0.083956 10.93982 10.76818 5.51215 -0.835516 -0.280189 -0.053104 13.38872 9.37176 5.25555 0.458123 1.728808 0.929871 11.36850 8.39417 7.41998 -0.234166 -0.204887 -0.219187 18.28335 11.59232 6.59709 -0.795316 -0.244550 -0.901056 19.16608 14.55921 6.48652 0.082938 0.019466 -0.008212 18.94338 8.45243 6.41579 0.085904 -0.128689 -0.530970 16.98473 6.43712 5.35182 -0.125532 -0.292271 -0.528576 16.83265 7.35426 8.29075 -0.446749 -0.355453 -0.933912 8.59275 10.40529 2.90255 -0.061993 0.047461 -0.068818 9.38582 10.22260 5.45706 -0.315657 0.037658 0.064797 5.93983 11.22894 2.39457 -0.097449 0.082068 -0.164379 4.14440 11.89757 4.22499 -0.192887 0.099613 0.046229 17.82077 11.73395 4.97623 0.474990 0.252626 0.582649 18.71813 10.02348 6.81505 0.407505 0.061751 0.109261 19.00091 14.31519 4.83579 0.086725 0.027870 0.116179 20.57193 15.41826 6.71162 0.025926 0.127671 -0.184212 11.89581 9.43902 6.12348 -0.073338 -0.226562 -0.246876 10.50789 9.16500 8.70382 0.143637 -0.049274 -0.098085 13.45574 11.22927 4.92208 5.409474 -1.788811 0.570631 17.56158 7.41827 6.65993 0.182907 0.495073 0.952470 17.90406 7.72860 9.54887 0.653364 0.068174 0.545921 18.01173 5.16709 4.76122 -0.221883 0.285468 0.072983 6.26201 9.94914 5.88830 -0.016496 0.010611 0.012951 6.85414 11.53677 5.37167 -0.016333 -0.005953 -0.003597 7.84133 10.84372 2.44935 0.038751 -0.036868 0.025167 8.01149 7.44559 5.27358 -0.014744 0.012126 0.046236 9.11943 7.52794 3.89086 -0.003952 0.029295 -0.012474 7.36589 7.57588 3.61831 -0.001185 -0.025926 -0.014359 3.46820 9.22312 2.78460 0.007812 -0.019824 0.006080 3.79573 8.74745 4.47030 0.014358 0.018683 -0.028148 4.93198 8.29450 3.18475 -0.011698 0.012848 -0.003704 5.37570 11.67508 1.73869 0.088772 -0.065770 0.100915 3.29071 11.64347 4.60982 0.066268 0.009864 -0.030216 11.42613 11.15472 4.17323 -0.524433 0.001638 -0.149320 10.95089 11.93513 6.44965 0.055048 -0.042836 0.008561 14.35934 8.62586 6.21230 -0.291126 0.534795 -0.587093 13.61365 8.82906 3.90079 -0.295256 -0.304456 -0.247995 10.43233 7.39591 6.81377 0.015141 -0.046214 0.221875 12.58804 7.73360 7.98005 -0.066222 0.058871 -0.015145 9.57098 9.51053 8.51822 -0.118071 0.015413 -0.013186 10.99130 9.79079 9.34265 0.051063 0.015789 0.044779 14.68503 11.24654 4.79007 -3.982344 0.668997 0.496796 13.26833 11.65548 5.87187 0.761818 -0.140773 -0.744931 19.14253 12.83320 8.24553 0.600389 0.177929 -0.139737 20.46791 12.52743 7.01916 0.323191 0.293361 0.159132 18.24450 12.49768 4.50787 -0.315077 -0.311260 0.390688 16.73906 11.68096 8.78485 0.375835 0.200702 -0.541453 16.63489 10.62766 7.28135 -1.229115 1.789448 0.940460 16.07936 12.49308 7.21662 0.578465 -1.205261 0.738789 17.68015 16.54373 6.72685 0.047426 -0.063683 0.014945 17.76228 15.65385 8.26617 0.028147 -0.017777 -0.034428 16.73607 15.06260 6.94476 0.078557 -0.063496 -0.013405 19.23247 15.05767 4.25809 -0.000531 0.071778 -0.075389 20.56999 16.08695 7.40802 0.038972 0.186045 0.108745 19.26685 8.36549 4.94463 0.004783 -0.059344 0.211770 20.11690 8.05396 7.23135 0.068080 -0.189966 0.059332 15.72886 5.80059 5.84290 -0.000564 -0.003017 0.021090 16.73250 7.30106 4.15812 0.010641 -0.047794 0.049358 15.72162 8.34369 8.42937 0.054562 -0.021166 -0.067301 16.30845 5.95667 8.45169 0.084407 0.145276 0.017696 18.06826 8.69775 9.80789 -0.009933 -0.006118 0.044486 18.71024 7.14880 9.78519 -0.142120 0.091918 -0.058295 18.75601 5.40422 4.11236 0.078043 0.007371 -0.060992 18.30097 4.41780 5.37998 0.054695 -0.149131 0.087098 ----------------------------------------------------------------------------------- total drift: 0.021130 -0.011273 -0.015164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.7568642755 eV energy without entropy= -380.7973242142 energy(sigma->0) = -380.77035092 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.181 2 0.672 1.505 0.017 2.194 3 0.672 1.503 0.017 2.192 4 0.676 1.518 0.014 2.208 5 0.667 1.463 0.015 2.144 6 0.670 1.498 0.017 2.186 7 0.667 0.963 0.336 1.966 8 0.673 0.964 0.322 1.958 9 0.683 0.969 0.272 1.924 10 0.684 0.938 0.203 1.825 11 0.679 0.981 0.235 1.895 12 0.669 0.979 0.353 2.001 13 0.671 0.956 0.317 1.944 14 0.672 0.963 0.276 1.912 15 0.679 0.983 0.239 1.902 16 0.680 0.980 0.236 1.896 17 1.244 2.949 0.010 4.204 18 1.237 2.973 0.005 4.215 19 1.242 2.952 0.010 4.203 20 1.245 2.946 0.010 4.201 21 1.245 2.926 0.010 4.181 22 1.233 2.988 0.004 4.225 23 1.243 2.951 0.010 4.204 24 1.245 2.948 0.011 4.204 25 0.975 2.206 0.006 3.187 26 0.964 2.233 0.014 3.212 27 1.016 2.019 0.013 3.048 28 0.975 2.190 0.006 3.170 29 0.962 2.248 0.014 3.224 30 0.965 2.231 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.144 0.001 0.000 0.145 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.161 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.123 0.002 0.000 0.125 51 0.154 0.003 0.000 0.158 52 0.157 0.002 0.000 0.160 53 0.160 0.002 0.000 0.162 54 0.146 0.005 0.000 0.152 55 0.158 0.002 0.000 0.160 56 0.146 0.002 0.000 0.148 57 0.152 0.002 0.000 0.153 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 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.150 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.08 55.52 3.03 91.63 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 713.332 User time (sec): 644.387 System time (sec): 68.945 Elapsed time (sec): 715.401 Maximum memory used (kb): 1290640. Average memory used (kb): N/A Minor page faults: 443227 Major page faults: 0 Voluntary context switches: 12798