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 04:38:37 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 57 1.10 55 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 0.445 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 0.466 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 0.290- 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) 0.210406500 0.527754540 0.318286340 0.262309700 0.397462430 0.269654200 0.132137600 0.456527620 0.219670160 0.650206980 0.638307670 0.494271020 0.554098570 0.580585430 0.497322760 0.599885960 0.775240030 0.494062160 0.264265080 0.490642380 0.276461930 0.163707480 0.536215270 0.237382150 0.355678010 0.540073640 0.352684710 0.444516290 0.475305430 0.352404750 0.370065240 0.422763240 0.477198750 0.610792570 0.574475260 0.447001650 0.647542650 0.724871700 0.449297790 0.640717980 0.421622540 0.442923990 0.575754250 0.320306490 0.372337090 0.570647300 0.366076720 0.567432600 0.276787510 0.523416150 0.178385160 0.304180880 0.511154860 0.347424220 0.188127180 0.562127000 0.143038420 0.128335980 0.597233360 0.264595710 0.607593410 0.582712170 0.337362910 0.630374930 0.499564970 0.470751580 0.643404910 0.713872180 0.338856330 0.695070090 0.766314670 0.464980730 0.390333380 0.476978320 0.394257400 0.340929330 0.460593340 0.562568700 0.465536900 0.555638410 0.357211470 0.595314480 0.369542380 0.460932200 0.605882420 0.384910380 0.654384660 0.610727570 0.257555120 0.334984050 0.198761100 0.499170380 0.376771860 0.218269600 0.578600140 0.342407290 0.251352980 0.543952230 0.147883070 0.257119970 0.374431780 0.335455190 0.294024560 0.378446620 0.242869890 0.235533170 0.380499420 0.224866200 0.105626890 0.462796270 0.169616010 0.116568900 0.438858670 0.281875300 0.154490470 0.416643970 0.196067460 0.169625710 0.585225210 0.099932880 0.099963960 0.584806000 0.290499030 0.372144070 0.560015950 0.262856870 0.354607540 0.598876370 0.413829060 0.468938030 0.423440130 0.405638590 0.446820970 0.457316180 0.255887120 0.338641050 0.373619700 0.436755530 0.409621140 0.388578570 0.516226620 0.309299600 0.477080590 0.551433140 0.356908790 0.491085030 0.606454710 0.489592430 0.569545050 0.312908500 0.470933920 0.577599170 0.417497540 0.645819570 0.639636700 0.567277130 0.684280000 0.619655060 0.481840070 0.620237420 0.624727370 0.314964280 0.554042690 0.571071910 0.569574500 0.532875150 0.542622660 0.465512210 0.539197360 0.630043580 0.485319580 0.599137590 0.825691720 0.464691120 0.601960770 0.780785850 0.567006620 0.567785300 0.751143200 0.478967480 0.651232190 0.751370140 0.300875560 0.695436360 0.801271120 0.509810190 0.652206940 0.416638850 0.346155740 0.679904800 0.401252170 0.497729940 0.534000140 0.288312280 0.405170690 0.567575020 0.363123580 0.292744370 0.533394530 0.415368820 0.573850140 0.553527670 0.296578580 0.579068820 0.612414540 0.433460650 0.669174980 0.632889270 0.355858100 0.667527640 0.635355650 0.268584460 0.290626380 0.620228880 0.219674990 0.376063240 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) 0.21040650 0.52775454 0.31828634 0.26230970 0.39746243 0.26965420 0.13213760 0.45652762 0.21967016 0.65020698 0.63830767 0.49427102 0.55409857 0.58058543 0.49732276 0.59988596 0.77524003 0.49406216 0.26426508 0.49064238 0.27646193 0.16370748 0.53621527 0.23738215 0.35567801 0.54007364 0.35268471 0.44451629 0.47530543 0.35240475 0.37006524 0.42276324 0.47719875 0.61079257 0.57447526 0.44700165 0.64754265 0.72487170 0.44929779 0.64071798 0.42162254 0.44292399 0.57575425 0.32030649 0.37233709 0.57064730 0.36607672 0.56743260 0.27678751 0.52341615 0.17838516 0.30418088 0.51115486 0.34742422 0.18812718 0.56212700 0.14303842 0.12833598 0.59723336 0.26459571 0.60759341 0.58271217 0.33736291 0.63037493 0.49956497 0.47075158 0.64340491 0.71387218 0.33885633 0.69507009 0.76631467 0.46498073 0.39033338 0.47697832 0.39425740 0.34092933 0.46059334 0.56256870 0.46553690 0.55563841 0.35721147 0.59531448 0.36954238 0.46093220 0.60588242 0.38491038 0.65438466 0.61072757 0.25755512 0.33498405 0.19876110 0.49917038 0.37677186 0.21826960 0.57860014 0.34240729 0.25135298 0.54395223 0.14788307 0.25711997 0.37443178 0.33545519 0.29402456 0.37844662 0.24286989 0.23553317 0.38049942 0.22486620 0.10562689 0.46279627 0.16961601 0.11656890 0.43885867 0.28187530 0.15449047 0.41664397 0.19606746 0.16962571 0.58522521 0.09993288 0.09996396 0.58480600 0.29049903 0.37214407 0.56001595 0.26285687 0.35460754 0.59887637 0.41382906 0.46893803 0.42344013 0.40563859 0.44682097 0.45731618 0.25588712 0.33864105 0.37361970 0.43675553 0.40962114 0.38857857 0.51622662 0.30929960 0.47708059 0.55143314 0.35690879 0.49108503 0.60645471 0.48959243 0.56954505 0.31290850 0.47093392 0.57759917 0.41749754 0.64581957 0.63963670 0.56727713 0.68428000 0.61965506 0.48184007 0.62023742 0.62472737 0.31496428 0.55404269 0.57107191 0.56957450 0.53287515 0.54262266 0.46551221 0.53919736 0.63004358 0.48531958 0.59913759 0.82569172 0.46469112 0.60196077 0.78078585 0.56700662 0.56778530 0.75114320 0.47896748 0.65123219 0.75137014 0.30087556 0.69543636 0.80127112 0.50981019 0.65220694 0.41663885 0.34615574 0.67990480 0.40125217 0.49772994 0.53400014 0.28831228 0.40517069 0.56757502 0.36312358 0.29274437 0.53339453 0.41536882 0.57385014 0.55352767 0.29657858 0.57906882 0.61241454 0.43346065 0.66917498 0.63288927 0.35585810 0.66752764 0.63535565 0.26858446 0.29062638 0.62022888 0.21967499 0.37606324 position of ions in cartesian coordinates (Angst): 6.31219500 10.55509080 4.77429510 7.86929100 7.94924860 4.04481300 3.96412800 9.13055240 3.29505240 19.50620940 12.76615340 7.41406530 16.62295710 11.61170860 7.45984140 17.99657880 15.50480060 7.41093240 7.92795240 9.81284760 4.14692895 4.91122440 10.72430540 3.56073225 10.67034030 10.80147280 5.29027065 13.33548870 9.50610860 5.28607125 11.10195720 8.45526480 7.15798125 18.32377710 11.48950520 6.70502475 19.42627950 14.49743400 6.73946685 19.22153940 8.43245080 6.64385985 17.27262750 6.40612980 5.58505635 17.11941900 7.32153440 8.51148900 8.30362530 10.46832300 2.67577740 9.12542640 10.22309720 5.21136330 5.64381540 11.24254000 2.14557630 3.85007940 11.94466720 3.96893565 18.22780230 11.65424340 5.06044365 18.91124790 9.99129940 7.06127370 19.30214730 14.27744360 5.08284495 20.85210270 15.32629340 6.97471095 11.71000140 9.53956640 5.91386100 10.22787990 9.21186680 8.43853050 13.96610700 11.11276820 5.35817205 17.85943440 7.39084760 6.91398300 18.17647260 7.69820760 9.81576990 18.32182710 5.15110240 5.02476075 5.96283300 9.98340760 5.65157790 6.54808800 11.57200280 5.13610935 7.54058940 10.87904460 2.21824605 7.71359910 7.48863560 5.03182785 8.82073680 7.56893240 3.64304835 7.06599510 7.60998840 3.37299300 3.16880670 9.25592540 2.54424015 3.49706700 8.77717340 4.22812950 4.63471410 8.33287940 2.94101190 5.08877130 11.70450420 1.49899320 2.99891880 11.69612000 4.35748545 11.16432210 11.20031900 3.94285305 10.63822620 11.97752740 6.20743590 14.06814090 8.46880260 6.08457885 13.40462910 9.14632360 3.83830680 10.15923150 7.47239400 6.55133295 12.28863420 7.77157140 7.74339930 9.27898800 9.54161180 8.27149710 10.70726370 9.82170060 9.09682065 14.68777290 11.39090100 4.69362750 14.12801760 11.55198340 6.26246310 19.37458710 12.79273400 8.50915695 20.52840000 12.39310120 7.22760105 18.60712260 12.49454740 4.72446420 16.62128070 11.42143820 8.54361750 15.98625450 10.85245320 6.98268315 16.17592080 12.60087160 7.27979370 17.97412770 16.51383440 6.97036680 18.05882310 15.61571700 8.50509930 17.03355900 15.02286400 7.18451220 19.53696570 15.02740280 4.51313340 20.86309080 16.02542240 7.64715285 19.56620820 8.33277700 5.19233610 20.39714400 8.02504340 7.46594910 16.02000420 5.76624560 6.07756035 17.02725060 7.26247160 4.39116555 16.00183590 8.30737640 8.60775210 16.60583010 5.93157160 8.68603230 18.37243620 8.66921300 10.03762470 18.98667810 7.11716200 10.01291460 19.06066950 5.37168920 4.35939570 18.60686640 4.39349980 5.64094860 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2386 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) : 0.1449311E+04 (-0.4420129E+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 = 14400.13177245 -Hartree energ DENC = -19918.05866248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92857343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01007903 eigenvalues EBANDS = -1102.55092311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.31079151 eV energy without entropy = 1449.30071247 energy(sigma->0) = 1449.30743183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224304E+04 (-0.1149340E+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 = 14400.13177245 -Hartree energ DENC = -19918.05866248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92857343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05542768 eigenvalues EBANDS = -2326.90065079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.00641247 eV energy without entropy = 224.95098479 energy(sigma->0) = 224.98793658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5874988E+03 (-0.5842268E+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 = 14400.13177245 -Hartree energ DENC = -19918.05866248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92857343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02221248 eigenvalues EBANDS = -2914.36622359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.49237553 eV energy without entropy = -362.51458801 energy(sigma->0) = -362.49977969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7081932E+02 (-0.7056855E+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 = 14400.13177245 -Hartree energ DENC = -19918.05866248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92857343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03926985 eigenvalues EBANDS = -2985.20260203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31169660 eV energy without entropy = -433.35096645 energy(sigma->0) = -433.32478655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1594569E+01 (-0.1591980E+01) number of electron 184.0000076 magnetization augmentation part 8.2834209 magnetization Broyden mixing: rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01 rms(prec ) = 0.44199E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -19918.05866248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92857343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03950819 eigenvalues EBANDS = -2986.79740954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90626577 eV energy without entropy = -434.94577396 energy(sigma->0) = -434.91943517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587241E+02 (-0.1476707E+02) number of electron 184.0000063 magnetization augmentation part 6.3900620 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20346.40195136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.20848493 PAW double counting = 10122.89874078 -9977.40546129 entropy T*S EENTRO = 0.04838497 eigenvalues EBANDS = -2532.75552918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03385310 eV energy without entropy = -389.08223807 energy(sigma->0) = -389.04998142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3452493E+01 (-0.1347404E+01) number of electron 184.0000062 magnetization augmentation part 6.0993817 magnetization Broyden mixing: rms(total) = 0.10397E+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= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20489.26653040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.40006964 PAW double counting = 15016.50585321 -14871.73406346 entropy T*S EENTRO = 0.02878822 eigenvalues EBANDS = -2393.88895521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.58135995 eV energy without entropy = -385.61014817 energy(sigma->0) = -385.59095602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1463780E+01 (-0.2253284E+00) number of electron 184.0000063 magnetization augmentation part 6.1950146 magnetization Broyden mixing: rms(total) = 0.43535E+00 rms(broyden)= 0.43528E+00 rms(prec ) = 0.45463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 2.2662 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20562.79560177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37903539 PAW double counting = 17233.70549127 -17089.14494173 entropy T*S EENTRO = 0.03685765 eigenvalues EBANDS = -2322.67189902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11758015 eV energy without entropy = -384.15443780 energy(sigma->0) = -384.12986604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5402767E+00 (-0.1601648E+00) number of electron 184.0000061 magnetization augmentation part 6.1683349 magnetization Broyden mixing: rms(total) = 0.13038E+00 rms(broyden)= 0.13024E+00 rms(prec ) = 0.14887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 2.2907 1.1047 0.9367 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20645.01059560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53139768 PAW double counting = 18917.66200463 -18773.40675541 entropy T*S EENTRO = 0.02022730 eigenvalues EBANDS = -2243.74706006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57730341 eV energy without entropy = -383.59753071 energy(sigma->0) = -383.58404584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7821278E-01 (-0.1941774E-01) number of electron 184.0000062 magnetization augmentation part 6.1590551 magnetization Broyden mixing: rms(total) = 0.92667E-01 rms(broyden)= 0.92570E-01 rms(prec ) = 0.10923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 2.3029 1.1452 0.9928 0.8804 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20662.68760235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99874026 PAW double counting = 18989.38056122 -18845.09735552 entropy T*S EENTRO = 0.03694942 eigenvalues EBANDS = -2226.50386171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49909063 eV energy without entropy = -383.53604005 energy(sigma->0) = -383.51140710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2472815E-01 (-0.1574042E-01) number of electron 184.0000061 magnetization augmentation part 6.1544762 magnetization Broyden mixing: rms(total) = 0.89987E-01 rms(broyden)= 0.89850E-01 rms(prec ) = 0.10729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 2.2297 1.3647 1.1129 1.1129 0.8887 0.4376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20674.15905637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23685875 PAW double counting = 19010.09595975 -18865.77880736 entropy T*S EENTRO = 0.04534963 eigenvalues EBANDS = -2215.28814492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47436247 eV energy without entropy = -383.51971210 energy(sigma->0) = -383.48947901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.8554828E-02 (-0.3444027E-01) number of electron 184.0000062 magnetization augmentation part 6.1583572 magnetization Broyden mixing: rms(total) = 0.93856E-01 rms(broyden)= 0.93621E-01 rms(prec ) = 0.10672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 2.0916 1.8288 1.0618 1.0618 0.7443 0.7443 0.3487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20687.14445772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42487735 PAW double counting = 18989.32340831 -18844.95696140 entropy T*S EENTRO = 0.04210078 eigenvalues EBANDS = -2202.52825302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46580764 eV energy without entropy = -383.50790843 energy(sigma->0) = -383.47984124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1879220E-01 (-0.1582624E-01) number of electron 184.0000062 magnetization augmentation part 6.1533880 magnetization Broyden mixing: rms(total) = 0.73956E-01 rms(broyden)= 0.73688E-01 rms(prec ) = 0.86654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1038 2.0868 2.0868 1.0892 1.0892 0.8381 0.8381 0.4013 0.4013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20695.91993580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58911586 PAW double counting = 18984.44250639 -18840.05802539 entropy T*S EENTRO = 0.04652068 eigenvalues EBANDS = -2193.92067524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44701545 eV energy without entropy = -383.49353613 energy(sigma->0) = -383.46252234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1178811E-01 (-0.8172775E-02) number of electron 184.0000062 magnetization augmentation part 6.1528837 magnetization Broyden mixing: rms(total) = 0.59793E-01 rms(broyden)= 0.59655E-01 rms(prec ) = 0.70193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 2.5562 2.5562 1.0666 1.0666 0.9834 0.9834 0.7126 0.4025 0.4025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20706.75353017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76585289 PAW double counting = 18980.47849335 -18836.07033597 entropy T*S EENTRO = 0.04704189 eigenvalues EBANDS = -2183.27622738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43522733 eV energy without entropy = -383.48226922 energy(sigma->0) = -383.45090796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6470776E-02 (-0.2504940E-02) number of electron 184.0000061 magnetization augmentation part 6.1498281 magnetization Broyden mixing: rms(total) = 0.42539E-01 rms(broyden)= 0.42282E-01 rms(prec ) = 0.49741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 2.7977 2.6594 0.9343 0.9343 1.0912 1.0912 0.9849 0.4442 0.4442 0.4315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20724.51982342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01869774 PAW double counting = 18951.03911723 -18806.59309775 entropy T*S EENTRO = 0.04823220 eigenvalues EBANDS = -2165.79536061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42875656 eV energy without entropy = -383.47698876 energy(sigma->0) = -383.44483396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1603705E-02 (-0.2228999E-02) number of electron 184.0000062 magnetization augmentation part 6.1489526 magnetization Broyden mixing: rms(total) = 0.17259E-01 rms(broyden)= 0.17184E-01 rms(prec ) = 0.23629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 3.1043 2.5669 0.9394 0.9394 1.1030 1.1030 0.9652 0.9652 0.4502 0.4502 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20731.84008137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11687073 PAW double counting = 18946.76041651 -18802.30736847 entropy T*S EENTRO = 0.04915480 eigenvalues EBANDS = -2158.58283051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43036026 eV energy without entropy = -383.47951506 energy(sigma->0) = -383.44674519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5785609E-02 (-0.3795670E-03) number of electron 184.0000062 magnetization augmentation part 6.1480583 magnetization Broyden mixing: rms(total) = 0.16016E-01 rms(broyden)= 0.16004E-01 rms(prec ) = 0.21007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 3.3068 2.5227 1.0419 1.0419 1.1935 1.1935 0.9848 0.8771 0.8771 0.4448 0.4448 0.4174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20737.47600298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16168875 PAW double counting = 18935.90538870 -18791.44765293 entropy T*S EENTRO = 0.05113395 eigenvalues EBANDS = -2153.00417941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43614587 eV energy without entropy = -383.48727982 energy(sigma->0) = -383.45319052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.8348319E-02 (-0.4970561E-03) number of electron 184.0000062 magnetization augmentation part 6.1472374 magnetization Broyden mixing: rms(total) = 0.15559E-01 rms(broyden)= 0.15520E-01 rms(prec ) = 0.18563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 3.5245 2.5085 1.2495 1.2495 1.0755 1.0755 0.9440 0.8553 0.8553 0.4493 0.4493 0.5772 0.4329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20743.31447345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20347241 PAW double counting = 18930.49995539 -18786.04073093 entropy T*S EENTRO = 0.04982113 eigenvalues EBANDS = -2147.21601678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44449419 eV energy without entropy = -383.49431532 energy(sigma->0) = -383.46110123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3414284E-02 (-0.1535639E-03) number of electron 184.0000062 magnetization augmentation part 6.1476732 magnetization Broyden mixing: rms(total) = 0.10266E-01 rms(broyden)= 0.10263E-01 rms(prec ) = 0.13001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2259 4.0427 2.5225 1.7846 1.2696 1.0628 1.0628 0.9032 0.9032 0.8555 0.8555 0.5761 0.4478 0.4478 0.4280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20746.05697264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22013380 PAW double counting = 18926.48781347 -18782.02586191 entropy T*S EENTRO = 0.05015608 eigenvalues EBANDS = -2144.49665532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44790848 eV energy without entropy = -383.49806455 energy(sigma->0) = -383.46462717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8155175E-02 (-0.1472982E-03) number of electron 184.0000062 magnetization augmentation part 6.1472047 magnetization Broyden mixing: rms(total) = 0.13571E-01 rms(broyden)= 0.13557E-01 rms(prec ) = 0.15192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 4.6580 2.4719 2.2029 1.1047 1.1047 1.0574 1.0574 1.1219 1.0424 0.8269 0.8269 0.4472 0.4472 0.4303 0.4893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20751.05723036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24650580 PAW double counting = 18922.72673658 -18778.26401663 entropy T*S EENTRO = 0.04998758 eigenvalues EBANDS = -2139.53152468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45606365 eV energy without entropy = -383.50605123 energy(sigma->0) = -383.47272618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4942146E-02 (-0.9227549E-04) number of electron 184.0000062 magnetization augmentation part 6.1474046 magnetization Broyden mixing: rms(total) = 0.56472E-02 rms(broyden)= 0.56219E-02 rms(prec ) = 0.67997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 5.1893 2.4556 2.4556 1.2395 1.2395 0.9998 0.9998 1.0809 1.0799 1.0799 0.8202 0.8202 0.4469 0.4469 0.4442 0.4442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20753.50491465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25659104 PAW double counting = 18922.33991041 -18777.87644449 entropy T*S EENTRO = 0.05045130 eigenvalues EBANDS = -2137.10007746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46100580 eV energy without entropy = -383.51145710 energy(sigma->0) = -383.47782290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6628929E-02 (-0.8179225E-04) number of electron 184.0000062 magnetization augmentation part 6.1468275 magnetization Broyden mixing: rms(total) = 0.81950E-02 rms(broyden)= 0.81776E-02 rms(prec ) = 0.91546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 5.8705 2.8842 2.4244 1.3631 1.3631 1.1024 1.1024 1.1986 1.0233 1.0233 0.8197 0.8197 0.8569 0.4468 0.4468 0.4453 0.4453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20755.33240882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25706229 PAW double counting = 18924.75876985 -18780.29540717 entropy T*S EENTRO = 0.05033521 eigenvalues EBANDS = -2135.27946413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46763472 eV energy without entropy = -383.51796993 energy(sigma->0) = -383.48441313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4316929E-02 (-0.3755942E-04) number of electron 184.0000062 magnetization augmentation part 6.1470909 magnetization Broyden mixing: rms(total) = 0.48143E-02 rms(broyden)= 0.47962E-02 rms(prec ) = 0.53496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 6.7883 3.2095 2.4185 1.9656 1.1320 1.1320 1.0269 1.0269 1.0997 1.0997 0.9151 0.9151 0.8080 0.8080 0.4467 0.4467 0.4409 0.4549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20756.41063930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25127270 PAW double counting = 18926.75582935 -18782.29131029 entropy T*S EENTRO = 0.05012294 eigenvalues EBANDS = -2134.20070509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47195165 eV energy without entropy = -383.52207459 energy(sigma->0) = -383.48865930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2920360E-02 (-0.1911310E-04) number of electron 184.0000062 magnetization augmentation part 6.1473177 magnetization Broyden mixing: rms(total) = 0.35686E-02 rms(broyden)= 0.35536E-02 rms(prec ) = 0.40018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 6.9854 3.1785 2.3521 1.5906 1.1008 1.1008 1.1664 1.1664 1.1949 1.1949 0.8495 0.8495 0.8797 0.8797 0.7870 0.4468 0.4468 0.4418 0.4526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.03721661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24880515 PAW double counting = 18928.65767206 -18784.19242483 entropy T*S EENTRO = 0.05032148 eigenvalues EBANDS = -2133.57550731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47487201 eV energy without entropy = -383.52519350 energy(sigma->0) = -383.49164584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4884694E-03 (-0.6868312E-05) number of electron 184.0000062 magnetization augmentation part 6.1471943 magnetization Broyden mixing: rms(total) = 0.22927E-02 rms(broyden)= 0.22871E-02 rms(prec ) = 0.26137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 7.1100 3.1615 2.3281 1.2885 1.2885 1.3572 1.3572 1.3396 1.0317 1.0317 0.8272 0.8272 0.8565 0.8565 0.8354 0.8354 0.4467 0.4467 0.4403 0.4560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.15023065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24885342 PAW double counting = 18927.81349194 -18783.34827697 entropy T*S EENTRO = 0.05020890 eigenvalues EBANDS = -2133.46288516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47536048 eV energy without entropy = -383.52556938 energy(sigma->0) = -383.49209678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1082001E-02 (-0.3399460E-05) number of electron 184.0000062 magnetization augmentation part 6.1471592 magnetization Broyden mixing: rms(total) = 0.13186E-02 rms(broyden)= 0.13176E-02 rms(prec ) = 0.15786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 7.5259 3.7103 2.3195 2.3195 1.3324 1.3324 1.0858 1.0858 1.2082 1.2082 0.9856 0.9856 1.0416 0.8158 0.8158 0.7921 0.7921 0.4468 0.4468 0.4407 0.4549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.23345908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24734409 PAW double counting = 18928.19002473 -18783.72462593 entropy T*S EENTRO = 0.05029991 eigenvalues EBANDS = -2133.37950424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47644248 eV energy without entropy = -383.52674239 energy(sigma->0) = -383.49320912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1498833E-02 (-0.7951156E-05) number of electron 184.0000062 magnetization augmentation part 6.1471489 magnetization Broyden mixing: rms(total) = 0.10104E-02 rms(broyden)= 0.10068E-02 rms(prec ) = 0.11607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5138 7.7926 4.1381 2.5106 2.5106 1.3448 1.3448 1.3609 1.0676 1.0676 1.1543 1.1543 0.9554 0.9554 0.8196 0.8196 0.8770 0.8207 0.8207 0.4468 0.4468 0.4407 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.35856296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24404627 PAW double counting = 18929.09558112 -18784.63026218 entropy T*S EENTRO = 0.05038609 eigenvalues EBANDS = -2133.25260771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47794132 eV energy without entropy = -383.52832741 energy(sigma->0) = -383.49473668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5362753E-03 (-0.2518486E-05) number of electron 184.0000062 magnetization augmentation part 6.1470875 magnetization Broyden mixing: rms(total) = 0.10068E-02 rms(broyden)= 0.10044E-02 rms(prec ) = 0.11142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 8.0450 4.5434 2.5732 2.5732 1.4320 1.4320 1.0571 1.0571 1.2342 1.2342 1.0240 1.0240 1.1071 0.8206 0.8206 0.8654 0.8654 0.8226 0.8226 0.4468 0.4468 0.4407 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.41693317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24330340 PAW double counting = 18928.71640947 -18784.25114819 entropy T*S EENTRO = 0.05036686 eigenvalues EBANDS = -2133.19395403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47847759 eV energy without entropy = -383.52884446 energy(sigma->0) = -383.49526655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1945175E-03 (-0.5681834E-06) number of electron 184.0000062 magnetization augmentation part 6.1470562 magnetization Broyden mixing: rms(total) = 0.81972E-03 rms(broyden)= 0.81930E-03 rms(prec ) = 0.90605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 8.1796 4.9518 2.5474 2.5474 1.6219 1.6219 1.0882 1.0882 1.2696 1.2227 1.2227 1.0636 1.0636 0.9473 0.9473 0.8221 0.8221 0.8609 0.8609 0.8525 0.4468 0.4468 0.4407 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.43876521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24304383 PAW double counting = 18928.57393739 -18784.10873412 entropy T*S EENTRO = 0.05036089 eigenvalues EBANDS = -2133.17199293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47867211 eV energy without entropy = -383.52903300 energy(sigma->0) = -383.49545907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1846763E-03 (-0.6862117E-06) number of electron 184.0000062 magnetization augmentation part 6.1470601 magnetization Broyden mixing: rms(total) = 0.28926E-03 rms(broyden)= 0.28563E-03 rms(prec ) = 0.33160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 8.3403 5.2933 2.5642 2.5642 1.8726 1.8726 1.3152 1.3152 1.0652 1.0652 1.0619 1.0619 0.8188 0.8188 0.9758 0.9758 0.9920 0.9656 0.9656 0.8279 0.8279 0.4468 0.4468 0.4407 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.47255047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24313443 PAW double counting = 18928.40278948 -18783.93765297 entropy T*S EENTRO = 0.05032001 eigenvalues EBANDS = -2133.13837533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47885679 eV energy without entropy = -383.52917680 energy(sigma->0) = -383.49563013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7122384E-04 (-0.3521530E-06) number of electron 184.0000062 magnetization augmentation part 6.1470805 magnetization Broyden mixing: rms(total) = 0.40969E-03 rms(broyden)= 0.40837E-03 rms(prec ) = 0.44971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5630 8.4329 5.4266 2.7637 2.5562 1.7797 1.7797 1.3847 1.3847 1.1356 1.1356 1.0669 1.0669 1.0896 0.9631 0.9631 0.8168 0.8168 0.9466 0.9466 0.8132 0.7894 0.7894 0.4468 0.4468 0.4407 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.47807576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24292315 PAW double counting = 18928.35442314 -18783.88928329 entropy T*S EENTRO = 0.05032074 eigenvalues EBANDS = -2133.13271405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47892801 eV energy without entropy = -383.52924876 energy(sigma->0) = -383.49570159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3164872E-04 (-0.1174424E-06) number of electron 184.0000062 magnetization augmentation part 6.1470743 magnetization Broyden mixing: rms(total) = 0.22220E-03 rms(broyden)= 0.22187E-03 rms(prec ) = 0.25152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6130 8.6154 5.7932 3.3157 2.5472 2.1607 1.4102 1.4102 1.4517 1.4517 1.0632 1.0632 1.2661 1.0644 1.0644 0.8194 0.8194 1.0447 1.0447 0.9551 0.9551 0.8234 0.8234 0.7987 0.4468 0.4468 0.4407 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.48171289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24291206 PAW double counting = 18928.30703329 -18783.84189030 entropy T*S EENTRO = 0.05033336 eigenvalues EBANDS = -2133.12911322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47895966 eV energy without entropy = -383.52929302 energy(sigma->0) = -383.49573744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5264422E-04 (-0.2116326E-06) number of electron 184.0000062 magnetization augmentation part 6.1470720 magnetization Broyden mixing: rms(total) = 0.20439E-03 rms(broyden)= 0.20382E-03 rms(prec ) = 0.22445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6100 8.6801 6.0378 3.3688 2.5337 1.9072 1.9072 1.3016 1.3016 1.3694 1.3694 1.0683 1.0683 1.2125 1.2125 1.0245 1.0245 0.8202 0.8202 0.9676 0.9676 0.8355 0.8355 0.8291 0.8291 0.4468 0.4468 0.4407 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.49161879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24292452 PAW double counting = 18928.17493788 -18783.70981404 entropy T*S EENTRO = 0.05034062 eigenvalues EBANDS = -2133.11926054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47901230 eV energy without entropy = -383.52935293 energy(sigma->0) = -383.49579251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1434885E-04 (-0.6225476E-07) number of electron 184.0000062 magnetization augmentation part 6.1470719 magnetization Broyden mixing: rms(total) = 0.10014E-03 rms(broyden)= 0.99875E-04 rms(prec ) = 0.10915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6263 8.7455 6.2226 3.6169 2.4705 2.2401 2.2401 1.3140 1.3140 1.5767 1.0631 1.0631 1.2464 1.2464 1.0282 1.0282 0.8198 0.8198 1.0843 0.9061 0.9061 0.9728 0.9728 0.8573 0.8097 0.8097 0.4468 0.4468 0.4407 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.49420730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24289214 PAW double counting = 18928.24589665 -18783.78077528 entropy T*S EENTRO = 0.05033113 eigenvalues EBANDS = -2133.11664204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47902665 eV energy without entropy = -383.52935778 energy(sigma->0) = -383.49580370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1168289E-04 (-0.5087305E-07) number of electron 184.0000062 magnetization augmentation part 6.1470763 magnetization Broyden mixing: rms(total) = 0.90251E-04 rms(broyden)= 0.89931E-04 rms(prec ) = 0.99735E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6321 8.7809 6.3901 3.8226 2.5238 2.1853 1.9765 1.9765 1.3979 1.3979 1.0641 1.0641 1.2202 1.2202 1.0570 1.0570 1.0740 1.0740 1.0628 0.8194 0.8194 0.9527 0.9527 0.8320 0.8320 0.8098 0.8098 0.4468 0.4468 0.4407 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.49637909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24287785 PAW double counting = 18928.28749314 -18783.82235235 entropy T*S EENTRO = 0.05032518 eigenvalues EBANDS = -2133.11448111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47903834 eV energy without entropy = -383.52936351 energy(sigma->0) = -383.49581339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5655826E-05 (-0.2589893E-07) number of electron 184.0000062 magnetization augmentation part 6.1470763 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14400.13177245 -Hartree energ DENC = -20757.49799565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24289614 PAW double counting = 18928.27676196 -18783.81161612 entropy T*S EENTRO = 0.05032476 eigenvalues EBANDS = -2133.11289314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47904399 eV energy without entropy = -383.52936875 energy(sigma->0) = -383.49581891 -------------------------------------------------------------------------------------------------------- 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 -57.5796 2 -57.4201 3 -57.9627 4 -57.6531 5 -57.5611 6 -58.0348 7 -93.0616 8 -93.5160 9 -93.0445 10 -92.7767 11 -92.7701 12 -93.1777 13 -93.5853 14 -93.1325 15 -92.8231 16 -92.7893 17 -79.3639 18 -79.7032 19 -80.4265 20 -80.2391 21 -79.5323 22 -79.8155 23 -80.5113 24 -80.3036 25 -71.9690 26 -72.2239 27 -72.2310 28 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10.94061 10.19630 10.06995 -0.34975 1.45116 -0.04503 Kinetic 2746.27572 2742.13191 2722.08860 -6.77538 20.41381 4.26514 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3572579 -10.9552827 -11.3521968 0.4088125 0.0359996 0.4806207 in kB -1.8437960 -1.9502562 -2.0209147 0.0727767 0.0064086 0.0855600 external PRESSURE = -1.9383223 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting 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0.318E+02 0.205E-02 -.157E-02 0.232E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31219 10.55509 4.77430 -0.006240 -0.001057 -0.001459 7.86929 7.94925 4.04481 -0.005475 0.003186 -0.001304 3.96413 9.13055 3.29505 -0.002368 -0.001926 0.003055 19.50621 12.76615 7.41407 0.016950 0.001131 -0.005631 16.62296 11.61171 7.45984 0.022472 -0.055405 0.037229 17.99658 15.50480 7.41093 0.006569 0.007211 -0.011695 7.92795 9.81285 4.14693 0.008158 0.007094 -0.000879 4.91122 10.72431 3.56073 -0.007382 0.007861 -0.008029 10.67034 10.80147 5.29027 -0.002798 -0.018978 -0.007555 13.33549 9.50611 5.28607 -0.006120 -0.039213 0.008708 11.10196 8.45526 7.15798 0.008080 0.014071 -0.032079 18.32378 11.48951 6.70502 0.008633 -0.024635 0.011746 19.42628 14.49743 6.73947 -0.012005 -0.016652 0.006036 19.22154 8.43245 6.64386 0.017242 -0.004894 0.001052 17.27263 6.40613 5.58506 0.009794 0.010615 0.008415 17.11942 7.32153 8.51149 0.013727 0.003146 0.024993 8.30363 10.46832 2.67578 0.010227 -0.022733 0.015081 9.12543 10.22310 5.21136 0.005908 0.010264 -0.003558 5.64382 11.24254 2.14558 0.021797 -0.021192 0.037067 3.85008 11.94467 3.96894 0.042954 0.009568 -0.016453 18.22780 11.65424 5.06044 0.002142 0.027657 0.000533 18.91125 9.99130 7.06127 0.008140 0.034443 0.006516 19.30215 14.27744 5.08284 0.009314 0.018894 -0.011779 20.85210 15.32629 6.97471 0.024540 0.071614 0.037877 11.71000 9.53957 5.91386 -0.025153 -0.000503 -0.002463 10.22788 9.21187 8.43853 -0.038765 -0.002751 -0.019635 13.96611 11.11277 5.35817 0.014370 0.002892 -0.033419 17.85943 7.39085 6.91398 -0.005160 -0.004200 -0.011396 18.17647 7.69821 9.81577 -0.054216 -0.055219 -0.039307 18.32183 5.15110 5.02476 0.032859 0.022957 -0.041934 5.96283 9.98341 5.65158 0.004114 0.004920 -0.003105 6.54809 11.57200 5.13611 0.002759 -0.004703 -0.004242 7.54059 10.87904 2.21825 -0.014751 0.001303 -0.009345 7.71360 7.48864 5.03183 -0.003132 -0.001780 -0.000387 8.82074 7.56893 3.64305 -0.000600 -0.006861 0.000793 7.06600 7.60999 3.37299 0.001391 -0.006224 0.003019 3.16881 9.25593 2.54424 0.000108 0.000147 -0.000480 3.49707 8.77717 4.22813 0.001456 0.003192 -0.004585 4.63471 8.33288 2.94101 -0.004916 0.000061 0.001197 5.08877 11.70450 1.49899 -0.029972 0.024045 -0.029765 2.99892 11.69612 4.35749 -0.041466 -0.017980 0.020697 11.16432 11.20032 3.94285 -0.009999 0.002954 0.002516 10.63823 11.97753 6.20744 -0.004285 -0.002646 0.002029 14.06814 8.46880 6.08458 -0.008537 0.035209 -0.031694 13.40463 9.14632 3.83831 -0.022056 -0.024494 -0.005984 10.15923 7.47239 6.55133 -0.004872 -0.005579 0.008060 12.28863 7.77157 7.74340 -0.002051 -0.000928 0.004467 9.27899 9.54161 8.27150 0.029784 -0.011998 0.007051 10.70726 9.82170 9.09682 0.001304 0.009489 0.008817 14.68777 11.39090 4.69363 -0.031055 -0.000378 0.026183 14.12802 11.55198 6.26246 -0.031228 0.020359 -0.052609 19.37459 12.79273 8.50916 0.028098 0.013131 0.010500 20.52840 12.39310 7.22760 0.027891 0.017897 0.009682 18.60712 12.49455 4.72446 -0.020988 -0.026936 0.018137 16.62128 11.42144 8.54362 0.036599 0.017148 -0.008674 15.98625 10.85245 6.98268 -0.022032 0.000377 0.048079 16.17592 12.60087 7.27979 -0.016796 0.014594 0.004917 17.97413 16.51383 6.97037 0.000299 -0.006592 0.001246 18.05882 15.61572 8.50510 0.005270 -0.000358 -0.003468 17.03356 15.02286 7.18451 0.001567 -0.000831 -0.003123 19.53697 15.02740 4.51313 -0.002527 -0.013919 0.004837 20.86309 16.02542 7.64715 0.000714 -0.031698 -0.034287 19.56621 8.33278 5.19234 0.003996 -0.004316 -0.001546 20.39714 8.02504 7.46595 0.000512 -0.009856 0.000054 16.02000 5.76625 6.07756 -0.007339 0.000449 0.004673 17.02725 7.26247 4.39117 0.001078 0.006132 -0.001629 16.00184 8.30738 8.60775 0.002080 -0.008216 0.000021 16.60583 5.93157 8.68603 0.006440 0.000489 -0.000438 18.37244 8.66921 10.03762 0.015057 0.067580 0.017034 18.98668 7.11716 10.01291 0.028312 -0.015326 0.008330 19.06067 5.37169 4.35940 -0.036561 -0.009376 0.027575 18.60687 4.39350 5.64095 -0.001860 -0.011730 0.005711 ----------------------------------------------------------------------------------- total drift: -0.003092 -0.019294 -0.007791 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4790439912 eV energy without entropy= -383.5293687497 energy(sigma->0) = -383.49581891 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.193 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 0.960 0.265 1.903 10 0.679 0.984 0.238 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.962 0.336 1.965 13 0.672 0.960 0.318 1.950 14 0.673 0.966 0.275 1.915 15 0.679 0.981 0.236 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 0.164 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 0.153 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 725.563 User time (sec): 646.147 System time (sec): 79.416 Elapsed time (sec): 727.553 Maximum memory used (kb): 1304804. Average memory used (kb): N/A Minor page faults: 400557 Major page faults: 0 Voluntary context switches: 12064