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 04:50:54 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.497- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.444 0.475 0.352- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.523 0.178- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.265- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.563- 49 1.02 48 1.02 11 1.73 27 0.465 0.556 0.357- 51 1.02 50 1.02 10 1.73 28 0.595 0.370 0.461- 14 1.74 15 1.76 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.374 0.335- 2 1.10 35 0.294 0.378 0.243- 2 1.10 36 0.236 0.380 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.291- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.457 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.471 0.578 0.417- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.620 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.570- 5 1.10 56 0.533 0.543 0.466- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.695 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210415130 0.527758390 0.318290740 0.262318640 0.397461230 0.269677360 0.132147450 0.456527960 0.219691040 0.650220670 0.638319640 0.494249470 0.554173530 0.580614150 0.497481950 0.599877370 0.775249800 0.494037710 0.264267900 0.490635680 0.276483550 0.163722250 0.536213040 0.237388150 0.355686830 0.540088650 0.352712780 0.444470590 0.475268320 0.352324430 0.370075950 0.422761370 0.477224290 0.610816610 0.574496320 0.447031330 0.647541110 0.724879080 0.449274200 0.640711560 0.421623890 0.442922810 0.575743720 0.320305750 0.372316490 0.570632170 0.366076600 0.567406210 0.276780490 0.523359530 0.178375140 0.304192060 0.511163060 0.347423840 0.188137410 0.562131600 0.143049020 0.128350940 0.597207760 0.264643150 0.607541630 0.582729460 0.337382820 0.630394240 0.499577250 0.470749310 0.643419100 0.713867760 0.338829960 0.695051500 0.766339650 0.464954370 0.390331900 0.476983180 0.394274390 0.340934190 0.460581410 0.562586320 0.465413060 0.555633530 0.357008560 0.595302670 0.369557910 0.460935250 0.605875160 0.384912380 0.654381340 0.610711270 0.257560260 0.334954600 0.198774540 0.499170260 0.376772760 0.218289640 0.578600020 0.342405930 0.251365010 0.543950590 0.147881890 0.257126910 0.374414370 0.335461420 0.294029770 0.378427870 0.242903080 0.235543360 0.380498590 0.224892630 0.105638400 0.462804930 0.169632880 0.116575610 0.438863430 0.281900680 0.154496590 0.416637260 0.196089180 0.169630100 0.585229050 0.099955600 0.099975280 0.584785650 0.290529010 0.372150590 0.560018300 0.262905880 0.354617590 0.598866820 0.413843120 0.468947500 0.423478990 0.405616450 0.446817290 0.457258850 0.255882400 0.338653010 0.373615600 0.436770420 0.409635200 0.388572100 0.516232220 0.309306900 0.477075520 0.551448110 0.356905960 0.491085040 0.606463390 0.489582950 0.569508590 0.312933760 0.470801390 0.577616500 0.417271730 0.645822970 0.639641900 0.567250650 0.684295160 0.619692220 0.481824630 0.620217630 0.624719360 0.314949810 0.554077190 0.571122490 0.569725500 0.533032160 0.542568050 0.465675280 0.539220410 0.630012780 0.485360660 0.599125860 0.825703720 0.464662220 0.601950570 0.780794770 0.566987330 0.567772350 0.751157920 0.478951240 0.651225170 0.751373330 0.300841980 0.695426900 0.801282910 0.509794470 0.652198490 0.416648650 0.346145080 0.679903940 0.401254980 0.497732420 0.533992020 0.288325740 0.405143430 0.567561560 0.363129710 0.292719980 0.533378030 0.415357750 0.573856110 0.553525250 0.296563240 0.579049080 0.612403060 0.433468030 0.669148410 0.632884690 0.355864040 0.667522930 0.635337820 0.268587730 0.290590120 0.620205900 0.219670670 0.376023710 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) 0.21041513 0.52775839 0.31829074 0.26231864 0.39746123 0.26967736 0.13214745 0.45652796 0.21969104 0.65022067 0.63831964 0.49424947 0.55417353 0.58061415 0.49748195 0.59987737 0.77524980 0.49403771 0.26426790 0.49063568 0.27648355 0.16372225 0.53621304 0.23738815 0.35568683 0.54008865 0.35271278 0.44447059 0.47526832 0.35232443 0.37007595 0.42276137 0.47722429 0.61081661 0.57449632 0.44703133 0.64754111 0.72487908 0.44927420 0.64071156 0.42162389 0.44292281 0.57574372 0.32030575 0.37231649 0.57063217 0.36607660 0.56740621 0.27678049 0.52335953 0.17837514 0.30419206 0.51116306 0.34742384 0.18813741 0.56213160 0.14304902 0.12835094 0.59720776 0.26464315 0.60754163 0.58272946 0.33738282 0.63039424 0.49957725 0.47074931 0.64341910 0.71386776 0.33882996 0.69505150 0.76633965 0.46495437 0.39033190 0.47698318 0.39427439 0.34093419 0.46058141 0.56258632 0.46541306 0.55563353 0.35700856 0.59530267 0.36955791 0.46093525 0.60587516 0.38491238 0.65438134 0.61071127 0.25756026 0.33495460 0.19877454 0.49917026 0.37677276 0.21828964 0.57860002 0.34240593 0.25136501 0.54395059 0.14788189 0.25712691 0.37441437 0.33546142 0.29402977 0.37842787 0.24290308 0.23554336 0.38049859 0.22489263 0.10563840 0.46280493 0.16963288 0.11657561 0.43886343 0.28190068 0.15449659 0.41663726 0.19608918 0.16963010 0.58522905 0.09995560 0.09997528 0.58478565 0.29052901 0.37215059 0.56001830 0.26290588 0.35461759 0.59886682 0.41384312 0.46894750 0.42347899 0.40561645 0.44681729 0.45725885 0.25588240 0.33865301 0.37361560 0.43677042 0.40963520 0.38857210 0.51623222 0.30930690 0.47707552 0.55144811 0.35690596 0.49108504 0.60646339 0.48958295 0.56950859 0.31293376 0.47080139 0.57761650 0.41727173 0.64582297 0.63964190 0.56725065 0.68429516 0.61969222 0.48182463 0.62021763 0.62471936 0.31494981 0.55407719 0.57112249 0.56972550 0.53303216 0.54256805 0.46567528 0.53922041 0.63001278 0.48536066 0.59912586 0.82570372 0.46466222 0.60195057 0.78079477 0.56698733 0.56777235 0.75115792 0.47895124 0.65122517 0.75137333 0.30084198 0.69542690 0.80128291 0.50979447 0.65219849 0.41664865 0.34614508 0.67990394 0.40125498 0.49773242 0.53399202 0.28832574 0.40514343 0.56756156 0.36312971 0.29271998 0.53337803 0.41535775 0.57385611 0.55352525 0.29656324 0.57904908 0.61240306 0.43346803 0.66914841 0.63288469 0.35586404 0.66752293 0.63533782 0.26858773 0.29059012 0.62020590 0.21967067 0.37602371 position of ions in cartesian coordinates (Angst): 6.31245390 10.55516780 4.77436110 7.86955920 7.94922460 4.04516040 3.96442350 9.13055920 3.29536560 19.50662010 12.76639280 7.41374205 16.62520590 11.61228300 7.46222925 17.99632110 15.50499600 7.41056565 7.92803700 9.81271360 4.14725325 4.91166750 10.72426080 3.56082225 10.67060490 10.80177300 5.29069170 13.33411770 9.50536640 5.28486645 11.10227850 8.45522740 7.15836435 18.32449830 11.48992640 6.70546995 19.42623330 14.49758160 6.73911300 19.22134680 8.43247780 6.64384215 17.27231160 6.40611500 5.58474735 17.11896510 7.32153200 8.51109315 8.30341470 10.46719060 2.67562710 9.12576180 10.22326120 5.21135760 5.64412230 11.24263200 2.14573530 3.85052820 11.94415520 3.96964725 18.22624890 11.65458920 5.06074230 18.91182720 9.99154500 7.06123965 19.30257300 14.27735520 5.08244940 20.85154500 15.32679300 6.97431555 11.70995700 9.53966360 5.91411585 10.22802570 9.21162820 8.43879480 13.96239180 11.11267060 5.35512840 17.85908010 7.39115820 6.91402875 18.17625480 7.69824760 9.81572010 18.32133810 5.15120520 5.02431900 5.96323620 9.98340520 5.65159140 6.54868920 11.57200040 5.13608895 7.54095030 10.87901180 2.21822835 7.71380730 7.48828740 5.03192130 8.82089310 7.56855740 3.64354620 7.06630080 7.60997180 3.37338945 3.16915200 9.25609860 2.54449320 3.49726830 8.77726860 4.22851020 4.63489770 8.33274520 2.94133770 5.08890300 11.70458100 1.49933400 2.99925840 11.69571300 4.35793515 11.16451770 11.20036600 3.94358820 10.63852770 11.97733640 6.20764680 14.06842500 8.46957980 6.08424675 13.40451870 9.14517700 3.83823600 10.15959030 7.47231200 6.55155630 12.28905600 7.77144200 7.74348330 9.27920700 9.54151040 8.27172165 10.70717880 9.82170080 9.09695085 14.68748850 11.39017180 4.69400640 14.12404170 11.55233000 6.25907595 19.37468910 12.79283800 8.50875975 20.52885480 12.39384440 7.22736945 18.60652890 12.49438720 4.72424715 16.62231570 11.42244980 8.54588250 15.99096480 10.85136100 6.98512920 16.17661230 12.60025560 7.28040990 17.97377580 16.51407440 6.96993330 18.05851710 15.61589540 8.50480995 17.03317050 15.02315840 7.18426860 19.53675510 15.02746660 4.51262970 20.86280700 16.02565820 7.64691705 19.56595470 8.33297300 5.19217620 20.39711820 8.02509960 7.46598630 16.01976060 5.76651480 6.07715145 17.02684680 7.26259420 4.39079970 16.00134090 8.30715500 8.60784165 16.60575750 5.93126480 8.68573620 18.37209180 8.66936060 10.03722615 18.98654070 7.11728080 10.01284395 19.06013460 5.37175460 4.35885180 18.60617700 4.39341340 5.64035565 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2389 Maximum index for augmentation-charges 1422 (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) : 0.1449352E+04 (-0.4420200E+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 = 14400.39770747 -Hartree energ DENC = -19918.21168117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93349974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01014023 eigenvalues EBANDS = -1102.62725577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.35236269 eV energy without entropy = 1449.34222246 energy(sigma->0) = 1449.34898261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224362E+04 (-0.1149339E+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 = 14400.39770747 -Hartree energ DENC = -19918.21168117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93349974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05551617 eigenvalues EBANDS = -2327.03426296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.99073145 eV energy without entropy = 224.93521527 energy(sigma->0) = 224.97222606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5875111E+03 (-0.5842481E+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 = 14400.39770747 -Hartree energ DENC = -19918.21168117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93349974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02234315 eigenvalues EBANDS = -2914.51214167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.52032029 eV energy without entropy = -362.54266343 energy(sigma->0) = -362.52776800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7080216E+02 (-0.7055181E+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 = 14400.39770747 -Hartree energ DENC = -19918.21168117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93349974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03925340 eigenvalues EBANDS = -2985.33121411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.32248248 eV energy without entropy = -433.36173588 energy(sigma->0) = -433.33556695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1594469E+01 (-0.1591880E+01) number of electron 184.0000076 magnetization augmentation part 8.2836069 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44204E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -19918.21168117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93349974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949913 eigenvalues EBANDS = -2986.92592876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91695140 eV energy without entropy = -434.95645053 energy(sigma->0) = -434.93011778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588100E+02 (-0.1476988E+02) number of electron 184.0000064 magnetization augmentation part 6.3901127 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20346.61091053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.21571012 PAW double counting = 10123.97344919 -9978.48101180 entropy T*S EENTRO = 0.04850281 eigenvalues EBANDS = -2532.82110017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03594730 eV energy without entropy = -389.08445011 energy(sigma->0) = -389.05211491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3454195E+01 (-0.1346002E+01) number of electron 184.0000063 magnetization augmentation part 6.0994622 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20489.49943633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.40887196 PAW double counting = 15018.98804582 -14874.21749716 entropy T*S EENTRO = 0.02933311 eigenvalues EBANDS = -2393.93048231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.58175184 eV energy without entropy = -385.61108496 energy(sigma->0) = -385.59152955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1462859E+01 (-0.2273670E+00) number of electron 184.0000064 magnetization augmentation part 6.1950824 magnetization Broyden mixing: rms(total) = 0.43540E+00 rms(broyden)= 0.43533E+00 rms(prec ) = 0.45469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.2657 1.0724 1.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20563.05217294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38941107 PAW double counting = 17237.50228654 -17092.94309065 entropy T*S EENTRO = 0.03660422 eigenvalues EBANDS = -2322.69134438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11889308 eV energy without entropy = -384.15549730 energy(sigma->0) = -384.13109448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5404006E+00 (-0.1608988E+00) number of electron 184.0000062 magnetization augmentation part 6.1685039 magnetization Broyden mixing: rms(total) = 0.12982E+00 rms(broyden)= 0.12969E+00 rms(prec ) = 0.14826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 2.2912 1.1039 0.9377 0.9377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20645.21774219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53929721 PAW double counting = 18920.92654677 -18776.67238383 entropy T*S EENTRO = 0.01946138 eigenvalues EBANDS = -2243.81308488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57849246 eV energy without entropy = -383.59795384 energy(sigma->0) = -383.58497959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7934266E-01 (-0.1807034E-01) number of electron 184.0000062 magnetization augmentation part 6.1589969 magnetization Broyden mixing: rms(total) = 0.90872E-01 rms(broyden)= 0.90799E-01 rms(prec ) = 0.10742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 2.2967 1.1648 0.9811 0.9233 0.9233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20662.98087463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01080774 PAW double counting = 18994.02415849 -18849.74236182 entropy T*S EENTRO = 0.03700708 eigenvalues EBANDS = -2226.48729973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49914980 eV energy without entropy = -383.53615688 energy(sigma->0) = -383.51148549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3036182E-01 (-0.1053221E-01) number of electron 184.0000062 magnetization augmentation part 6.1552924 magnetization Broyden mixing: rms(total) = 0.71970E-01 rms(broyden)= 0.71878E-01 rms(prec ) = 0.88482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 2.1811 1.5350 1.0996 1.0996 0.7007 0.7007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20675.57801746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26190568 PAW double counting = 19011.55403431 -18867.23287528 entropy T*S EENTRO = 0.04579481 eigenvalues EBANDS = -2214.15904312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46878798 eV energy without entropy = -383.51458280 energy(sigma->0) = -383.48405292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.9815790E-02 (-0.1723455E-01) number of electron 184.0000063 magnetization augmentation part 6.1577774 magnetization Broyden mixing: rms(total) = 0.78671E-01 rms(broyden)= 0.78514E-01 rms(prec ) = 0.91196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 2.0799 1.8738 1.0563 1.0563 0.8041 0.8041 0.3946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20690.19304653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48277972 PAW double counting = 18988.15988037 -18843.78619112 entropy T*S EENTRO = 0.04431883 eigenvalues EBANDS = -2199.80612653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45897219 eV energy without entropy = -383.50329103 energy(sigma->0) = -383.47374514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1389685E-01 (-0.1156154E-01) number of electron 184.0000063 magnetization augmentation part 6.1525103 magnetization Broyden mixing: rms(total) = 0.78357E-01 rms(broyden)= 0.78144E-01 rms(prec ) = 0.91217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 2.0625 2.0625 1.0895 1.0895 0.8893 0.8893 0.4300 0.4300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20698.26875584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64037578 PAW double counting = 18989.76827898 -18845.38171592 entropy T*S EENTRO = 0.04955442 eigenvalues EBANDS = -2191.89222582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44507535 eV energy without entropy = -383.49462977 energy(sigma->0) = -383.46159349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1141147E-01 (-0.1076526E-01) number of electron 184.0000063 magnetization augmentation part 6.1527235 magnetization Broyden mixing: rms(total) = 0.53094E-01 rms(broyden)= 0.52836E-01 rms(prec ) = 0.63113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1966 2.5325 2.5325 1.0215 1.0215 1.0604 1.0604 0.7111 0.4146 0.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20707.03994693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77754500 PAW double counting = 18985.84291263 -18841.43617455 entropy T*S EENTRO = 0.05001357 eigenvalues EBANDS = -2183.26742667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43366388 eV energy without entropy = -383.48367745 energy(sigma->0) = -383.45033507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1913920E-02 (-0.9065199E-02) number of electron 184.0000062 magnetization augmentation part 6.1496737 magnetization Broyden mixing: rms(total) = 0.67563E-01 rms(broyden)= 0.67325E-01 rms(prec ) = 0.76610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1836 2.7122 2.7122 1.1005 1.1005 1.0396 0.9258 0.9258 0.4605 0.4605 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20723.87943201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01258028 PAW double counting = 18954.94368438 -18810.50021436 entropy T*S EENTRO = 0.05338765 eigenvalues EBANDS = -2166.70116897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43174996 eV energy without entropy = -383.48513761 energy(sigma->0) = -383.44954584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2840542E-02 (-0.8111791E-02) number of electron 184.0000063 magnetization augmentation part 6.1495034 magnetization Broyden mixing: rms(total) = 0.23771E-01 rms(broyden)= 0.23407E-01 rms(prec ) = 0.30345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 3.1883 2.5228 0.9555 0.9555 1.1111 1.1111 0.9993 0.8392 0.4453 0.4453 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20731.68206590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12436266 PAW double counting = 18953.38613279 -18808.93526967 entropy T*S EENTRO = 0.05211756 eigenvalues EBANDS = -2159.01359993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42890942 eV energy without entropy = -383.48102698 energy(sigma->0) = -383.44628194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5754091E-02 (-0.6490437E-03) number of electron 184.0000062 magnetization augmentation part 6.1484146 magnetization Broyden mixing: rms(total) = 0.20323E-01 rms(broyden)= 0.20298E-01 rms(prec ) = 0.24646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 3.2872 2.5305 1.1151 1.1151 0.9398 0.9398 0.9047 0.9047 0.4564 0.4564 0.5482 0.3583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20737.46038554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17823387 PAW double counting = 18943.73303439 -18799.27738121 entropy T*S EENTRO = 0.04986080 eigenvalues EBANDS = -2153.29743888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43466351 eV energy without entropy = -383.48452431 energy(sigma->0) = -383.45128377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3462092E-02 (-0.2126939E-03) number of electron 184.0000062 magnetization augmentation part 6.1480790 magnetization Broyden mixing: rms(total) = 0.13709E-01 rms(broyden)= 0.13666E-01 rms(prec ) = 0.18129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2275 3.9151 2.4858 1.7891 1.2937 1.0451 1.0451 0.9272 0.9272 0.6321 0.6321 0.4525 0.4525 0.3597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20740.03999718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19249399 PAW double counting = 18937.62875840 -18793.17058274 entropy T*S EENTRO = 0.05020769 eigenvalues EBANDS = -2150.73841882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43812560 eV energy without entropy = -383.48833329 energy(sigma->0) = -383.45486150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1380771E-01 (-0.3684821E-03) number of electron 184.0000062 magnetization augmentation part 6.1470408 magnetization Broyden mixing: rms(total) = 0.13518E-01 rms(broyden)= 0.13473E-01 rms(prec ) = 0.15645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2386 4.3062 2.5163 2.0536 1.2146 0.9718 0.9718 0.9838 0.9838 0.6992 0.6992 0.6791 0.4515 0.4515 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20749.43404578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25251110 PAW double counting = 18928.99878134 -18784.53832526 entropy T*S EENTRO = 0.04982593 eigenvalues EBANDS = -2141.42009371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45193331 eV energy without entropy = -383.50175924 energy(sigma->0) = -383.46854195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4509172E-02 (-0.1037295E-03) number of electron 184.0000062 magnetization augmentation part 6.1476086 magnetization Broyden mixing: rms(total) = 0.71526E-02 rms(broyden)= 0.71457E-02 rms(prec ) = 0.88844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 4.4127 2.4745 1.6480 1.6480 0.9198 0.9198 1.1213 1.1213 1.0196 0.8432 0.6041 0.6041 0.4516 0.4516 0.3576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20751.78339112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26009463 PAW double counting = 18926.07475101 -18781.61267578 entropy T*S EENTRO = 0.04992704 eigenvalues EBANDS = -2139.08456132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45644248 eV energy without entropy = -383.50636952 energy(sigma->0) = -383.47308483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7346066E-02 (-0.7776956E-04) number of electron 184.0000062 magnetization augmentation part 6.1475195 magnetization Broyden mixing: rms(total) = 0.70018E-02 rms(broyden)= 0.69749E-02 rms(prec ) = 0.83860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 5.5014 2.6605 2.3868 1.3483 1.3483 1.2379 0.9069 0.9069 0.9251 0.9251 0.8986 0.6046 0.6046 0.4517 0.4517 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20753.66899537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26141467 PAW double counting = 18930.46995368 -18786.00800370 entropy T*S EENTRO = 0.05048017 eigenvalues EBANDS = -2137.20805106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46378855 eV energy without entropy = -383.51426872 energy(sigma->0) = -383.48061527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5962386E-02 (-0.5100551E-04) number of electron 184.0000062 magnetization augmentation part 6.1470917 magnetization Broyden mixing: rms(total) = 0.30715E-02 rms(broyden)= 0.30472E-02 rms(prec ) = 0.37981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 6.1483 2.8066 2.4156 1.3995 1.3995 1.1813 0.9097 0.9097 0.9124 0.9124 0.8918 0.8918 0.4517 0.4517 0.5959 0.5959 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20756.15413893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26533907 PAW double counting = 18930.33855865 -18785.87567685 entropy T*S EENTRO = 0.05021738 eigenvalues EBANDS = -2134.73346332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46975093 eV energy without entropy = -383.51996832 energy(sigma->0) = -383.48649006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2264682E-02 (-0.1620878E-04) number of electron 184.0000062 magnetization augmentation part 6.1472946 magnetization Broyden mixing: rms(total) = 0.28139E-02 rms(broyden)= 0.28084E-02 rms(prec ) = 0.34274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 6.5829 2.9390 2.4544 1.6236 1.6236 1.0522 1.0522 1.0899 0.8986 0.8986 1.0002 0.4517 0.4517 0.7434 0.7434 0.6015 0.6015 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20756.74806037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26403962 PAW double counting = 18930.13134651 -18785.66785028 entropy T*S EENTRO = 0.05038259 eigenvalues EBANDS = -2134.14128675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47201561 eV energy without entropy = -383.52239821 energy(sigma->0) = -383.48880981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3115124E-02 (-0.1336853E-04) number of electron 184.0000062 magnetization augmentation part 6.1473404 magnetization Broyden mixing: rms(total) = 0.23933E-02 rms(broyden)= 0.23916E-02 rms(prec ) = 0.28395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 7.3325 3.3254 2.3129 1.8837 1.4236 1.4236 1.1367 1.1367 0.9416 0.9416 0.8597 0.8597 0.7894 0.7894 0.4517 0.4517 0.5902 0.5902 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.26941107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26057063 PAW double counting = 18931.62889398 -18787.16515609 entropy T*S EENTRO = 0.05036017 eigenvalues EBANDS = -2133.61980142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47513074 eV energy without entropy = -383.52549091 energy(sigma->0) = -383.49191746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1951254E-02 (-0.8617018E-05) number of electron 184.0000062 magnetization augmentation part 6.1472723 magnetization Broyden mixing: rms(total) = 0.11932E-02 rms(broyden)= 0.11867E-02 rms(prec ) = 0.14363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 7.5719 3.7510 2.3311 2.3311 1.6209 1.6209 1.1133 1.1133 0.9572 0.9572 0.8975 0.8975 0.8829 0.7915 0.7915 0.4517 0.4517 0.5904 0.5904 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.56033356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25697014 PAW double counting = 18932.19422657 -18787.73026239 entropy T*S EENTRO = 0.05030591 eigenvalues EBANDS = -2133.32740173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47708199 eV energy without entropy = -383.52738790 energy(sigma->0) = -383.49385063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1371943E-02 (-0.7441893E-05) number of electron 184.0000062 magnetization augmentation part 6.1471530 magnetization Broyden mixing: rms(total) = 0.16828E-02 rms(broyden)= 0.16780E-02 rms(prec ) = 0.18914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5566 7.9641 4.5917 2.4955 2.4955 1.5953 1.5953 1.1329 1.1329 0.9711 0.9711 1.0176 0.8900 0.8900 0.8337 0.8337 0.8356 0.4517 0.4517 0.5910 0.5910 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.64129191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25425501 PAW double counting = 18932.55312516 -18788.08929180 entropy T*S EENTRO = 0.05029649 eigenvalues EBANDS = -2133.24495995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47845394 eV energy without entropy = -383.52875043 energy(sigma->0) = -383.49521943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5924695E-03 (-0.2831321E-05) number of electron 184.0000062 magnetization augmentation part 6.1471412 magnetization Broyden mixing: rms(total) = 0.76629E-03 rms(broyden)= 0.76496E-03 rms(prec ) = 0.86212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 8.1014 4.6361 2.5254 2.5254 1.7469 1.7469 1.0317 1.0317 1.1376 1.1376 1.0334 0.8731 0.8731 0.8472 0.8472 0.8600 0.8600 0.4517 0.4517 0.5914 0.5914 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.68738561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25309344 PAW double counting = 18932.97081593 -18788.50704864 entropy T*S EENTRO = 0.05030447 eigenvalues EBANDS = -2133.19823906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47904640 eV energy without entropy = -383.52935088 energy(sigma->0) = -383.49581456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1949774E-03 (-0.1090675E-05) number of electron 184.0000062 magnetization augmentation part 6.1472155 magnetization Broyden mixing: rms(total) = 0.54831E-03 rms(broyden)= 0.54318E-03 rms(prec ) = 0.63746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6156 8.3592 5.4269 2.6939 2.6939 1.9140 1.5440 1.5440 1.1855 1.1855 1.0027 1.0027 0.9083 0.9083 0.8886 0.8931 0.8931 0.8351 0.8351 0.4517 0.4517 0.5912 0.5912 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.70898794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25275760 PAW double counting = 18932.67168715 -18788.20780817 entropy T*S EENTRO = 0.05030919 eigenvalues EBANDS = -2133.17661228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47924138 eV energy without entropy = -383.52955057 energy(sigma->0) = -383.49601111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1962750E-03 (-0.7843469E-06) number of electron 184.0000062 magnetization augmentation part 6.1471949 magnetization Broyden mixing: rms(total) = 0.60180E-03 rms(broyden)= 0.60132E-03 rms(prec ) = 0.66856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6076 8.5162 5.4616 2.9331 2.5791 1.9001 1.9001 1.2588 1.2588 1.0441 1.0441 1.0344 1.0344 0.9028 0.9028 0.9478 0.9478 0.8164 0.8164 0.8404 0.4517 0.4517 0.5911 0.5911 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.72490067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25275735 PAW double counting = 18932.55049243 -18788.08675076 entropy T*S EENTRO = 0.05028875 eigenvalues EBANDS = -2133.16073783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47943766 eV energy without entropy = -383.52972641 energy(sigma->0) = -383.49620057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4457382E-04 (-0.2250627E-06) number of electron 184.0000062 magnetization augmentation part 6.1471812 magnetization Broyden mixing: rms(total) = 0.31385E-03 rms(broyden)= 0.31325E-03 rms(prec ) = 0.34667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6497 8.5363 5.8778 3.2782 2.6513 2.1208 2.1208 1.2342 1.2342 1.0455 1.0455 1.2602 1.1510 1.1510 0.9234 0.9234 0.8200 0.8200 0.8776 0.8776 0.8497 0.4517 0.4517 0.5911 0.5911 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.73511244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25277885 PAW double counting = 18932.52640116 -18788.06263499 entropy T*S EENTRO = 0.05028077 eigenvalues EBANDS = -2133.15060864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47948223 eV energy without entropy = -383.52976300 energy(sigma->0) = -383.49624249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6240803E-04 (-0.3154906E-06) number of electron 184.0000062 magnetization augmentation part 6.1471692 magnetization Broyden mixing: rms(total) = 0.14324E-03 rms(broyden)= 0.14172E-03 rms(prec ) = 0.15702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6562 8.6600 6.1755 3.6426 2.5477 2.3457 1.8360 1.8360 1.0820 1.0820 1.1355 1.1355 1.0570 1.0570 0.9135 0.9135 0.4517 0.4517 0.8256 0.8256 0.9126 0.9126 0.8605 0.8605 0.5912 0.5912 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.74316164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25278419 PAW double counting = 18932.50480188 -18788.04107457 entropy T*S EENTRO = 0.05028871 eigenvalues EBANDS = -2133.14259627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47954464 eV energy without entropy = -383.52983335 energy(sigma->0) = -383.49630754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1152457E-04 (-0.9075384E-07) number of electron 184.0000062 magnetization augmentation part 6.1471634 magnetization Broyden mixing: rms(total) = 0.15895E-03 rms(broyden)= 0.15866E-03 rms(prec ) = 0.17619E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 8.7046 6.2366 3.7209 2.4143 2.4143 2.0093 2.0093 1.2612 1.2612 1.0266 1.0266 1.1509 1.1509 0.4517 0.4517 0.3581 0.9009 0.9009 1.0762 0.5911 0.5911 0.8190 0.8190 0.9048 0.9048 0.8825 0.7938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.74632459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25277439 PAW double counting = 18932.47248427 -18788.00875837 entropy T*S EENTRO = 0.05028939 eigenvalues EBANDS = -2133.13943432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47955616 eV energy without entropy = -383.52984555 energy(sigma->0) = -383.49631929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1132943E-04 (-0.5374809E-07) number of electron 184.0000062 magnetization augmentation part 6.1471721 magnetization Broyden mixing: rms(total) = 0.90445E-04 rms(broyden)= 0.90405E-04 rms(prec ) = 0.10310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6876 8.7825 6.7131 4.2259 2.6768 2.5473 1.8608 1.8608 1.2782 1.2782 1.2201 1.1477 1.1477 1.0174 1.0174 1.0743 1.0743 0.8991 0.8991 0.4517 0.4517 0.8108 0.8108 0.8319 0.8319 0.8021 0.5911 0.5911 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.75060439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25279286 PAW double counting = 18932.47364135 -18788.00989862 entropy T*S EENTRO = 0.05028823 eigenvalues EBANDS = -2133.13519999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47956749 eV energy without entropy = -383.52985573 energy(sigma->0) = -383.49633024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7239782E-05 (-0.3125083E-07) number of electron 184.0000062 magnetization augmentation part 6.1471721 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.39770747 -Hartree energ DENC = -20757.75281485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25277859 PAW double counting = 18932.46107351 -18787.99733739 entropy T*S EENTRO = 0.05029181 eigenvalues EBANDS = -2133.13297946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47957473 eV energy without entropy = -383.52986654 energy(sigma->0) = -383.49633867 -------------------------------------------------------------------------------------------------------- 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 -57.5788 2 -57.4185 3 -57.9623 4 -57.6525 5 -57.5603 6 -58.0349 7 -93.0603 8 -93.5151 9 -93.0428 10 -92.7732 11 -92.7703 12 -93.1768 13 -93.5853 14 -93.1333 15 -92.8244 16 -92.7904 17 -79.3626 18 -79.7015 19 -80.4268 20 -80.2389 21 -79.5329 22 -79.8154 23 -80.5109 24 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-64.55582 -0.05298 -0.09063 -1.41500 augment 10.93867 10.19610 10.06910 -0.34854 1.44939 -0.04278 Kinetic 2746.31713 2742.16377 2722.20408 -6.71912 20.39155 4.31871 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.2750025 -10.9135128 -11.3278468 0.4239410 0.0543976 0.4530800 in kB -1.8291529 -1.9428203 -2.0165799 0.0754699 0.0096838 0.0806572 external PRESSURE = -1.9295177 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.711E-14 0.995E-13 -.682E-12 -.381E+02 0.578E+02 0.318E+02 0.242E-02 -.436E-02 -.424E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31245 10.55517 4.77436 -0.003498 -0.002420 -0.000815 7.86956 7.94922 4.04516 -0.005222 0.000483 -0.000127 3.96442 9.13056 3.29537 -0.001700 -0.003673 0.002507 19.50662 12.76639 7.41374 0.021021 0.006612 -0.005683 16.62521 11.61228 7.46223 0.014778 -0.057834 0.028637 17.99632 15.50500 7.41057 0.005860 0.006218 -0.011780 7.92804 9.81271 4.14725 0.013480 0.007473 -0.000991 4.91167 10.72426 3.56082 -0.007677 0.004433 -0.005442 10.67060 10.80177 5.29069 -0.006890 -0.025733 -0.010539 13.33412 9.50537 5.28487 0.008897 -0.041055 0.021137 11.10228 8.45523 7.15836 0.006382 0.014828 -0.035644 18.32450 11.48993 6.70547 0.011872 -0.026618 0.007518 19.42623 14.49758 6.73911 -0.018601 -0.015897 0.003896 19.22135 8.43248 6.64384 0.021629 -0.002636 0.000935 17.27231 6.40612 5.58475 0.012430 0.019343 0.010188 17.11897 7.32153 8.51109 0.018849 0.000711 0.037422 8.30341 10.46719 2.67563 0.012873 -0.021105 0.013976 9.12576 10.22326 5.21136 0.002515 0.010683 -0.003292 5.64412 11.24263 2.14574 0.021713 -0.021152 0.037006 3.85053 11.94416 3.96965 0.041331 0.014991 -0.016979 18.22625 11.65459 5.06074 0.004404 0.030876 0.006719 18.91183 9.99155 7.06124 0.008256 0.032963 0.005118 19.30257 14.27736 5.08245 0.008755 0.019187 -0.011671 20.85154 15.32679 6.97432 0.030963 0.072082 0.036737 11.70996 9.53966 5.91412 -0.035405 -0.005854 0.002099 10.22803 9.21163 8.43879 -0.039538 -0.001755 -0.018514 13.96239 11.11267 5.35513 0.034804 0.021836 -0.031808 17.85908 7.39116 6.91403 -0.005654 -0.008430 -0.022296 18.17625 7.69825 9.81572 -0.060051 -0.057094 -0.045652 18.32134 5.15121 5.02432 0.034597 0.022251 -0.042457 5.96324 9.98341 5.65159 0.002862 0.005181 -0.001648 6.54869 11.57200 5.13609 0.001785 -0.004104 -0.003638 7.54095 10.87901 2.21823 -0.015957 0.000795 -0.008944 7.71381 7.48829 5.03192 -0.003940 -0.002067 0.002969 8.82089 7.56856 3.64355 0.000513 -0.005485 -0.000498 7.06630 7.60997 3.37339 -0.000138 -0.006429 0.001158 3.16915 9.25610 2.54449 0.000283 -0.000493 0.000099 3.49727 8.77727 4.22851 0.002380 0.004160 -0.006509 4.63490 8.33275 2.94134 -0.005782 0.000463 0.001398 5.08890 11.70458 1.49933 -0.030583 0.024802 -0.031261 2.99926 11.69571 4.35794 -0.042321 -0.018914 0.020829 11.16452 11.20037 3.94359 -0.008652 0.004842 -0.002963 10.63853 11.97734 6.20765 -0.004735 0.003798 0.007643 14.06842 8.46958 6.08425 -0.010726 0.035363 -0.033820 13.40452 9.14518 3.83824 -0.025361 -0.031719 -0.021254 10.15959 7.47231 6.55156 -0.004177 -0.005348 0.008879 12.28906 7.77144 7.74348 -0.002256 -0.000230 0.004801 9.27921 9.54151 8.27172 0.028491 -0.012977 0.005707 10.70718 9.82170 9.09695 0.003564 0.010281 0.010723 14.68749 11.39017 4.69401 -0.034181 -0.006528 0.015084 14.12404 11.55233 6.25908 -0.036082 0.020525 -0.036467 19.37469 12.79284 8.50876 0.028620 0.013383 0.011627 20.52885 12.39384 7.22737 0.032467 0.017023 0.009494 18.60653 12.49439 4.72425 -0.023705 -0.030850 0.020284 16.62232 11.42245 8.54588 0.041137 0.018036 -0.004574 15.99096 10.85136 6.98513 -0.038966 -0.005019 0.043664 16.17661 12.60026 7.28041 -0.019081 0.017330 0.005399 17.97378 16.51407 6.96993 0.000994 -0.008607 0.002352 18.05852 15.61590 8.50481 0.005735 -0.000272 -0.005741 17.03317 15.02316 7.18427 0.002977 -0.000841 -0.003233 19.53676 15.02747 4.51263 -0.002804 -0.014962 0.006048 20.86281 16.02566 7.64692 0.000356 -0.029465 -0.031971 19.56595 8.33297 5.19218 0.003307 -0.005103 0.000308 20.39712 8.02510 7.46599 -0.001751 -0.010333 -0.001643 16.01976 5.76651 6.07715 -0.009977 -0.001260 0.006371 17.02685 7.26259 4.39080 0.001788 0.005183 0.000708 16.00134 8.30715 8.60784 0.001083 -0.007602 -0.000192 16.60576 5.93126 8.68574 0.006808 0.003169 -0.000717 18.37209 8.66936 10.03723 0.015713 0.067239 0.017619 18.98654 7.11728 10.01284 0.027678 -0.014562 0.007715 19.06013 5.37175 4.35885 -0.037224 -0.009859 0.028505 18.60618 4.39341 5.64036 -0.001314 -0.012261 0.005483 ----------------------------------------------------------------------------------- total drift: 0.000113 -0.014643 -0.006744 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4795747330 eV energy without entropy= -383.5298665406 energy(sigma->0) = -383.49633867 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.495 0.013 2.180 5 0.673 1.508 0.017 2.198 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.985 0.239 1.903 11 0.679 0.981 0.235 1.895 12 0.666 0.963 0.336 1.965 13 0.672 0.960 0.318 1.950 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.235 1.895 16 0.679 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.966 2.232 0.014 3.212 28 0.975 2.194 0.006 3.175 29 0.961 2.242 0.014 3.217 30 0.964 2.232 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 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 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 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 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.166 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 716.886 User time (sec): 645.508 System time (sec): 71.378 Elapsed time (sec): 718.969 Maximum memory used (kb): 1302840. Average memory used (kb): N/A Minor page faults: 411793 Major page faults: 0 Voluntary context switches: 12580