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 00:32:36 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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.551 0.581 0.492- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.67 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.343 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.73 16 1.75 15 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.73 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.474 0.577 0.422- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.564- 5 1.10 56 0.530 0.544 0.461- 5 1.10 57 0.536 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.494- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212878740 0.527292260 0.322448790 0.264850490 0.397123980 0.273611860 0.134653770 0.456045500 0.223729380 0.647368770 0.638577650 0.490170210 0.551320940 0.581147760 0.492374380 0.597380320 0.775651750 0.490093020 0.266815830 0.490308420 0.280686110 0.166198240 0.535753050 0.241462320 0.358287740 0.539479460 0.356732150 0.447120340 0.474782060 0.357010060 0.372616340 0.422426540 0.481217600 0.608011100 0.574815340 0.442533290 0.644962590 0.725204550 0.445354460 0.638097800 0.422096160 0.438653560 0.573318020 0.320538820 0.368299010 0.567977880 0.366574270 0.562836660 0.279414250 0.523377560 0.182864520 0.306780860 0.510587410 0.351594700 0.190669350 0.561619280 0.147207330 0.130853080 0.596849610 0.268395820 0.605384910 0.583038930 0.332790980 0.627532860 0.499941540 0.466589300 0.640618690 0.714428040 0.334871360 0.692582360 0.766558730 0.461015320 0.392953640 0.476567000 0.398395800 0.343499650 0.460187170 0.566556740 0.468555020 0.554874140 0.362263680 0.592838010 0.369948720 0.457031500 0.603377780 0.385343980 0.650166060 0.608231630 0.257977280 0.330929230 0.201280370 0.498664040 0.380922100 0.220736130 0.578115260 0.346624410 0.253900330 0.543501130 0.152090690 0.259700280 0.374126540 0.339439840 0.296568190 0.378075900 0.246872530 0.238074160 0.380008650 0.228929600 0.108138630 0.462252860 0.173670770 0.119116180 0.438306630 0.285919050 0.157060500 0.416247780 0.200103070 0.172181900 0.584710460 0.103962000 0.102462490 0.584533680 0.294482150 0.374654280 0.559469740 0.266878850 0.357145540 0.598318590 0.417736780 0.471480970 0.422811120 0.409978620 0.449582180 0.457570630 0.260570600 0.341170780 0.373232940 0.440854830 0.412114460 0.388132760 0.520386620 0.311904880 0.476677220 0.555591790 0.359512210 0.490587070 0.610522070 0.492160270 0.569580720 0.317803740 0.474402910 0.576938370 0.422110720 0.643186810 0.640070340 0.563230830 0.681410710 0.619801620 0.477750480 0.617830870 0.625307430 0.310862390 0.551078260 0.571022340 0.564375110 0.529841040 0.543650200 0.460591260 0.536490380 0.630676950 0.480742670 0.596612520 0.826077630 0.460673980 0.599425850 0.781168810 0.563033740 0.565309750 0.751503640 0.474889780 0.648677980 0.751809980 0.296925210 0.692922340 0.801585970 0.505628340 0.649676000 0.417050310 0.341940920 0.677319480 0.401747740 0.493511530 0.531481380 0.288709860 0.401174020 0.565076420 0.363543640 0.288760730 0.530938840 0.415982090 0.569669020 0.550941210 0.297132690 0.575075270 0.609915060 0.433979460 0.665250430 0.630396330 0.356218080 0.663435030 0.632858820 0.269057590 0.286767230 0.617789140 0.220227560 0.372184120 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) 0.21287874 0.52729226 0.32244879 0.26485049 0.39712398 0.27361186 0.13465377 0.45604550 0.22372938 0.64736877 0.63857765 0.49017021 0.55132094 0.58114776 0.49237438 0.59738032 0.77565175 0.49009302 0.26681583 0.49030842 0.28068611 0.16619824 0.53575305 0.24146232 0.35828774 0.53947946 0.35673215 0.44712034 0.47478206 0.35701006 0.37261634 0.42242654 0.48121760 0.60801110 0.57481534 0.44253329 0.64496259 0.72520455 0.44535446 0.63809780 0.42209616 0.43865356 0.57331802 0.32053882 0.36829901 0.56797788 0.36657427 0.56283666 0.27941425 0.52337756 0.18286452 0.30678086 0.51058741 0.35159470 0.19066935 0.56161928 0.14720733 0.13085308 0.59684961 0.26839582 0.60538491 0.58303893 0.33279098 0.62753286 0.49994154 0.46658930 0.64061869 0.71442804 0.33487136 0.69258236 0.76655873 0.46101532 0.39295364 0.47656700 0.39839580 0.34349965 0.46018717 0.56655674 0.46855502 0.55487414 0.36226368 0.59283801 0.36994872 0.45703150 0.60337778 0.38534398 0.65016606 0.60823163 0.25797728 0.33092923 0.20128037 0.49866404 0.38092210 0.22073613 0.57811526 0.34662441 0.25390033 0.54350113 0.15209069 0.25970028 0.37412654 0.33943984 0.29656819 0.37807590 0.24687253 0.23807416 0.38000865 0.22892960 0.10813863 0.46225286 0.17367077 0.11911618 0.43830663 0.28591905 0.15706050 0.41624778 0.20010307 0.17218190 0.58471046 0.10396200 0.10246249 0.58453368 0.29448215 0.37465428 0.55946974 0.26687885 0.35714554 0.59831859 0.41773678 0.47148097 0.42281112 0.40997862 0.44958218 0.45757063 0.26057060 0.34117078 0.37323294 0.44085483 0.41211446 0.38813276 0.52038662 0.31190488 0.47667722 0.55559179 0.35951221 0.49058707 0.61052207 0.49216027 0.56958072 0.31780374 0.47440291 0.57693837 0.42211072 0.64318681 0.64007034 0.56323083 0.68141071 0.61980162 0.47775048 0.61783087 0.62530743 0.31086239 0.55107826 0.57102234 0.56437511 0.52984104 0.54365020 0.46059126 0.53649038 0.63067695 0.48074267 0.59661252 0.82607763 0.46067398 0.59942585 0.78116881 0.56303374 0.56530975 0.75150364 0.47488978 0.64867798 0.75180998 0.29692521 0.69292234 0.80158597 0.50562834 0.64967600 0.41705031 0.34194092 0.67731948 0.40174774 0.49351153 0.53148138 0.28870986 0.40117402 0.56507642 0.36354364 0.28876073 0.53093884 0.41598209 0.56966902 0.55094121 0.29713269 0.57507527 0.60991506 0.43397946 0.66525043 0.63039633 0.35621808 0.66343503 0.63285882 0.26905759 0.28676723 0.61778914 0.22022756 0.37218412 position of ions in cartesian coordinates (Angst): 6.38636220 10.54584520 4.83673185 7.94551470 7.94247960 4.10417790 4.03961310 9.12091000 3.35594070 19.42106310 12.77155300 7.35255315 16.53962820 11.62295520 7.38561570 17.92140960 15.51303500 7.35139530 8.00447490 9.80616840 4.21029165 4.98594720 10.71506100 3.62193480 10.74863220 10.78958920 5.35098225 13.41361020 9.49564120 5.35515090 11.17849020 8.44853080 7.21826400 18.24033300 11.49630680 6.63799935 19.34887770 14.50409100 6.68031690 19.14293400 8.44192320 6.57980340 17.19954060 6.41077640 5.52448515 17.03933640 7.33148540 8.44254990 8.38242750 10.46755120 2.74296780 9.20342580 10.21174820 5.27392050 5.72008050 11.23238560 2.20810995 3.92559240 11.93699220 4.02593730 18.16154730 11.66077860 4.99186470 18.82598580 9.99883080 6.99883950 19.21856070 14.28856080 5.02307040 20.77747080 15.33117460 6.91522980 11.78860920 9.53134000 5.97593700 10.30498950 9.20374340 8.49835110 14.05665060 11.09748280 5.43395520 17.78514030 7.39897440 6.85547250 18.10133340 7.70687960 9.75249090 18.24694890 5.15954560 4.96393845 6.03841110 9.97328080 5.71383150 6.62208390 11.56230520 5.19936615 7.61700990 10.87002260 2.28136035 7.79100840 7.48253080 5.09159760 8.89704570 7.56151800 3.70308795 7.14222480 7.60017300 3.43394400 3.24415890 9.24505720 2.60506155 3.57348540 8.76613260 4.28878575 4.71181500 8.32495560 3.00154605 5.16545700 11.69420920 1.55943000 3.07387470 11.69067360 4.41723225 11.23962840 11.18939480 4.00318275 10.71436620 11.96637180 6.26605170 14.14442910 8.45622240 6.14967930 13.48746540 9.15141260 3.90855900 10.23512340 7.46465880 6.61282245 12.36343380 7.76265520 7.80579930 9.35714640 9.53354440 8.33387685 10.78536630 9.81174140 9.15783105 14.76480810 11.39161440 4.76705610 14.23208730 11.53876740 6.33166080 19.29560430 12.80140680 8.44846245 20.44232130 12.39603240 7.16625720 18.53492610 12.50614860 4.66293585 16.53234780 11.42044680 8.46562665 15.89523120 10.87300400 6.90886890 16.09471140 12.61353900 7.21114005 17.89837560 16.52155260 6.91010970 17.98277550 15.62337620 8.44550610 16.95929250 15.03007280 7.12334670 19.46033940 15.03619960 4.45387815 20.78767020 16.03171940 7.58442510 19.49028000 8.34100620 5.12911380 20.31958440 8.03495480 7.40267295 15.94444140 5.77419720 6.01761030 16.95229260 7.27087280 4.33141095 15.92816520 8.31964180 8.54503530 16.52823630 5.94265380 8.62612905 18.29745180 8.67958920 9.97875645 18.91188990 7.12436160 9.95152545 18.98576460 5.38115180 4.30150845 18.53367420 4.40455120 5.58276180 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2384 Maximum index for augmentation-charges 1418 (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) : 0.1450637E+04 (-0.4421257E+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 = 14627.89132101 -Hartree energ DENC = -20144.56824210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10706188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01192656 eigenvalues EBANDS = -1102.65472552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.63729402 eV energy without entropy = 1450.62536746 energy(sigma->0) = 1450.63331850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217924E+04 (-0.1143088E+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 = 14627.89132101 -Hartree energ DENC = -20144.56824210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10706188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06019473 eigenvalues EBANDS = -2320.62690838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.71337933 eV energy without entropy = 232.65318460 energy(sigma->0) = 232.69331442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5975686E+03 (-0.5942845E+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 = 14627.89132101 -Hartree energ DENC = -20144.56824210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10706188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02222839 eigenvalues EBANDS = -2918.15753091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.85520955 eV energy without entropy = -364.87743793 energy(sigma->0) = -364.86261901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6845870E+02 (-0.6821608E+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 = 14627.89132101 -Hartree energ DENC = -20144.56824210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10706188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937859 eigenvalues EBANDS = -2986.63337699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31390542 eV energy without entropy = -433.35328401 energy(sigma->0) = -433.32703161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1497893E+01 (-0.1495382E+01) number of electron 184.0000106 magnetization augmentation part 8.2891428 magnetization Broyden mixing: rms(total) = 0.42649E+01 rms(broyden)= 0.42624E+01 rms(prec ) = 0.44247E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20144.56824210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10706188 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03970396 eigenvalues EBANDS = -2988.13159529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81179836 eV energy without entropy = -434.85150232 energy(sigma->0) = -434.82503301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587493E+02 (-0.1481043E+02) number of electron 184.0000089 magnetization augmentation part 6.3921289 magnetization Broyden mixing: rms(total) = 0.20820E+01 rms(broyden)= 0.20812E+01 rms(prec ) = 0.21203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20573.03766551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.38254438 PAW double counting = 10130.02565506 -9984.53869355 entropy T*S EENTRO = 0.05315074 eigenvalues EBANDS = -2533.95488953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93687181 eV energy without entropy = -388.99002255 energy(sigma->0) = -388.95458872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3438074E+01 (-0.1333105E+01) number of electron 184.0000089 magnetization augmentation part 6.1017822 magnetization Broyden mixing: rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 1.2866 1.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20715.77416419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.55378400 PAW double counting = 15033.31347578 -14888.54810071 entropy T*S EENTRO = 0.03778209 eigenvalues EBANDS = -2395.21460159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.49879802 eV energy without entropy = -385.53658011 energy(sigma->0) = -385.51139205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1457153E+01 (-0.2051945E+00) number of electron 184.0000091 magnetization augmentation part 6.1946014 magnetization Broyden mixing: rms(total) = 0.43582E+00 rms(broyden)= 0.43575E+00 rms(prec ) = 0.45566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 2.2347 1.0670 1.0670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20789.24204121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53661561 PAW double counting = 17258.09238240 -17113.54078752 entropy T*S EENTRO = 0.04665333 eigenvalues EBANDS = -2324.06749434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04164513 eV energy without entropy = -384.08829847 energy(sigma->0) = -384.05719625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5494588E+00 (-0.1252354E+00) number of electron 184.0000091 magnetization augmentation part 6.1745829 magnetization Broyden mixing: rms(total) = 0.12404E+00 rms(broyden)= 0.12389E+00 rms(prec ) = 0.14300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 2.3141 1.0497 1.0497 0.8536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20870.72641808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56285456 PAW double counting = 18897.18905398 -18752.93279791 entropy T*S EENTRO = 0.03831997 eigenvalues EBANDS = -2245.75622546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49218632 eV energy without entropy = -383.53050630 energy(sigma->0) = -383.50495965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6407900E-01 (-0.3412579E-01) number of electron 184.0000091 magnetization augmentation part 6.1579862 magnetization Broyden mixing: rms(total) = 0.10495E+00 rms(broyden)= 0.10477E+00 rms(prec ) = 0.12144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 2.3050 1.1468 0.9180 0.7486 0.7486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20891.23735921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21465180 PAW double counting = 19035.18958874 -18890.92291586 entropy T*S EENTRO = 0.04030460 eigenvalues EBANDS = -2225.84540400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42810733 eV energy without entropy = -383.46841192 energy(sigma->0) = -383.44154219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2283149E-01 (-0.1580544E-01) number of electron 184.0000091 magnetization augmentation part 6.1570951 magnetization Broyden mixing: rms(total) = 0.77358E-01 rms(broyden)= 0.77181E-01 rms(prec ) = 0.93289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1376 2.2395 1.3885 1.0116 1.0116 0.6931 0.4813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20898.75099413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33874707 PAW double counting = 19034.11277093 -18889.81592724 entropy T*S EENTRO = 0.04209475 eigenvalues EBANDS = -2218.46499382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40527584 eV energy without entropy = -383.44737059 energy(sigma->0) = -383.41930742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2210028E-01 (-0.5242048E-02) number of electron 184.0000091 magnetization augmentation part 6.1601452 magnetization Broyden mixing: rms(total) = 0.60167E-01 rms(broyden)= 0.60066E-01 rms(prec ) = 0.75603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 2.0699 1.9415 1.1363 1.1363 0.8939 0.4545 0.4545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20911.34140072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52440673 PAW double counting = 19012.83392837 -18868.48705043 entropy T*S EENTRO = 0.04971023 eigenvalues EBANDS = -2206.09579635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38317556 eV energy without entropy = -383.43288579 energy(sigma->0) = -383.39974564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2004191E-01 (-0.2531706E-02) number of electron 184.0000091 magnetization augmentation part 6.1560104 magnetization Broyden mixing: rms(total) = 0.62325E-01 rms(broyden)= 0.62112E-01 rms(prec ) = 0.74436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 2.2940 2.2940 1.1052 1.1052 0.7991 0.7991 0.4441 0.3512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20927.17262264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80947498 PAW double counting = 19013.90979194 -18869.52189630 entropy T*S EENTRO = 0.05195850 eigenvalues EBANDS = -2190.57286672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36313365 eV energy without entropy = -383.41509215 energy(sigma->0) = -383.38045315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8764061E-02 (-0.5549405E-02) number of electron 184.0000091 magnetization augmentation part 6.1535343 magnetization Broyden mixing: rms(total) = 0.40503E-01 rms(broyden)= 0.40340E-01 rms(prec ) = 0.49218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 2.4011 2.4011 1.0655 1.0655 0.9746 0.9746 0.5170 0.5170 0.3043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20939.50780784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01277616 PAW double counting = 19005.82163908 -18861.41212928 entropy T*S EENTRO = 0.04899721 eigenvalues EBANDS = -2178.45087152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35436958 eV energy without entropy = -383.40336680 energy(sigma->0) = -383.37070199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1861723E-02 (-0.1103965E-02) number of electron 184.0000091 magnetization augmentation part 6.1520150 magnetization Broyden mixing: rms(total) = 0.38604E-01 rms(broyden)= 0.38522E-01 rms(prec ) = 0.47628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 2.5920 2.5920 1.0196 1.0196 1.0954 1.0954 0.8336 0.4559 0.4559 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20946.31730880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09434230 PAW double counting = 18991.80180364 -18847.38115385 entropy T*S EENTRO = 0.05217232 eigenvalues EBANDS = -2171.73911353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35623131 eV energy without entropy = -383.40840363 energy(sigma->0) = -383.37362208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1926149E-02 (-0.1736757E-02) number of electron 184.0000091 magnetization augmentation part 6.1517913 magnetization Broyden mixing: rms(total) = 0.25514E-01 rms(broyden)= 0.25350E-01 rms(prec ) = 0.31808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1916 3.1965 2.5225 1.1593 1.1593 1.1288 0.9936 0.9936 0.6435 0.5648 0.4105 0.3350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20956.74511711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21143800 PAW double counting = 18971.36362844 -18826.92475041 entropy T*S EENTRO = 0.04970544 eigenvalues EBANDS = -2161.44608841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35815746 eV energy without entropy = -383.40786289 energy(sigma->0) = -383.37472594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5958060E-02 (-0.5258200E-03) number of electron 184.0000091 magnetization augmentation part 6.1501216 magnetization Broyden mixing: rms(total) = 0.17276E-01 rms(broyden)= 0.17244E-01 rms(prec ) = 0.21721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 3.6172 2.4812 1.3052 1.3052 0.9304 0.9304 0.9349 0.9349 0.6451 0.5943 0.4355 0.3321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20966.53555706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33070605 PAW double counting = 18963.99778138 -18819.55191204 entropy T*S EENTRO = 0.04910661 eigenvalues EBANDS = -2151.78726705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36411552 eV energy without entropy = -383.41322212 energy(sigma->0) = -383.38048439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7692030E-02 (-0.3969075E-03) number of electron 184.0000091 magnetization augmentation part 6.1503679 magnetization Broyden mixing: rms(total) = 0.14078E-01 rms(broyden)= 0.14013E-01 rms(prec ) = 0.17044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2417 4.0104 2.4556 1.2464 1.2464 1.2434 1.1976 1.1976 0.8091 0.8091 0.5802 0.5802 0.4341 0.3316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20972.47759075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37106072 PAW double counting = 18954.15367671 -18809.70365921 entropy T*S EENTRO = 0.05024057 eigenvalues EBANDS = -2145.89856219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37180755 eV energy without entropy = -383.42204812 energy(sigma->0) = -383.38855440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9099906E-02 (-0.1898142E-03) number of electron 184.0000091 magnetization augmentation part 6.1496951 magnetization Broyden mixing: rms(total) = 0.10235E-01 rms(broyden)= 0.10192E-01 rms(prec ) = 0.12458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 5.5185 2.4693 2.4693 1.1981 1.1981 1.1175 1.0006 0.8592 0.8592 0.7470 0.5790 0.5790 0.4431 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20977.40010418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39481362 PAW double counting = 18951.95368638 -18807.50241787 entropy T*S EENTRO = 0.04913622 eigenvalues EBANDS = -2141.00904823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38090745 eV energy without entropy = -383.43004367 energy(sigma->0) = -383.39728619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9296618E-02 (-0.1544194E-03) number of electron 184.0000091 magnetization augmentation part 6.1497241 magnetization Broyden mixing: rms(total) = 0.80538E-02 rms(broyden)= 0.80165E-02 rms(prec ) = 0.92496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 6.0401 2.7757 2.4398 1.2579 1.2579 1.1031 1.0298 1.0298 0.9080 0.9080 0.5740 0.5740 0.5616 0.4523 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20982.46987426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41200515 PAW double counting = 18949.23373278 -18804.78093627 entropy T*S EENTRO = 0.05010026 eigenvalues EBANDS = -2135.96825834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39020407 eV energy without entropy = -383.44030433 energy(sigma->0) = -383.40690416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4836677E-02 (-0.5813781E-04) number of electron 184.0000091 magnetization augmentation part 6.1498752 magnetization Broyden mixing: rms(total) = 0.42103E-02 rms(broyden)= 0.42033E-02 rms(prec ) = 0.48942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 6.2500 2.8731 2.4256 1.3695 1.3695 1.1949 1.1074 1.1074 0.8896 0.8896 0.5866 0.5866 0.5464 0.5464 0.4443 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20983.51301913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40855666 PAW double counting = 18950.89142041 -18806.43862095 entropy T*S EENTRO = 0.04995731 eigenvalues EBANDS = -2134.92636164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39504075 eV energy without entropy = -383.44499806 energy(sigma->0) = -383.41169319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4126370E-02 (-0.1863562E-04) number of electron 184.0000091 magnetization augmentation part 6.1496543 magnetization Broyden mixing: rms(total) = 0.27860E-02 rms(broyden)= 0.27845E-02 rms(prec ) = 0.33348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 6.7626 3.1349 2.3608 1.7553 1.4512 1.2394 1.0864 1.0864 0.9085 0.9085 0.8243 0.7696 0.6321 0.5772 0.5772 0.4486 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20983.93819421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40242735 PAW double counting = 18955.06813399 -18810.61543713 entropy T*S EENTRO = 0.04990372 eigenvalues EBANDS = -2134.49902745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39916712 eV energy without entropy = -383.44907084 energy(sigma->0) = -383.41580169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3470005E-02 (-0.2220129E-04) number of electron 184.0000091 magnetization augmentation part 6.1495068 magnetization Broyden mixing: rms(total) = 0.27475E-02 rms(broyden)= 0.27342E-02 rms(prec ) = 0.31524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5645 7.6020 3.8255 2.4222 2.4222 1.3110 1.3110 1.0743 1.0743 0.9420 0.9420 0.9639 0.9639 0.7415 0.6266 0.5788 0.5788 0.4489 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.41439876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39664588 PAW double counting = 18958.33336295 -18813.88013522 entropy T*S EENTRO = 0.04963304 eigenvalues EBANDS = -2134.02077161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40263712 eV energy without entropy = -383.45227017 energy(sigma->0) = -383.41918147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2107907E-02 (-0.1296711E-04) number of electron 184.0000091 magnetization augmentation part 6.1495441 magnetization Broyden mixing: rms(total) = 0.97812E-03 rms(broyden)= 0.96986E-03 rms(prec ) = 0.11621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5766 7.7692 4.3097 2.4938 2.4938 1.2321 1.2321 1.2564 0.9725 0.9725 0.9761 0.9761 1.0212 1.0212 0.5769 0.5769 0.6646 0.6296 0.3314 0.4489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.61472003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39125187 PAW double counting = 18959.21554476 -18814.76219045 entropy T*S EENTRO = 0.04979503 eigenvalues EBANDS = -2133.81745281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40474503 eV energy without entropy = -383.45454006 energy(sigma->0) = -383.42134337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6100334E-03 (-0.2483292E-05) number of electron 184.0000091 magnetization augmentation part 6.1494886 magnetization Broyden mixing: rms(total) = 0.14215E-02 rms(broyden)= 0.14193E-02 rms(prec ) = 0.15949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5980 7.8992 4.4816 2.5299 2.5299 1.6037 1.6037 1.1513 1.1513 1.0934 1.0934 0.9226 0.9226 0.9770 0.7339 0.7339 0.5769 0.5769 0.5989 0.4490 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.68859263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39106055 PAW double counting = 18959.55918322 -18815.10605155 entropy T*S EENTRO = 0.04969395 eigenvalues EBANDS = -2133.74367520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40535506 eV energy without entropy = -383.45504902 energy(sigma->0) = -383.42191971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4514280E-03 (-0.1317307E-05) number of electron 184.0000091 magnetization augmentation part 6.1494875 magnetization Broyden mixing: rms(total) = 0.64711E-03 rms(broyden)= 0.64629E-03 rms(prec ) = 0.75083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6559 8.2494 5.1737 2.7155 2.7155 2.1041 1.3400 1.1482 1.1482 1.0905 1.0905 1.1433 0.9318 0.9318 0.8806 0.7848 0.7848 0.5770 0.5770 0.6067 0.3314 0.4490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.73013528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39048894 PAW double counting = 18958.33395331 -18813.88091826 entropy T*S EENTRO = 0.04974469 eigenvalues EBANDS = -2133.70196649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40580649 eV energy without entropy = -383.45555118 energy(sigma->0) = -383.42238805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3425971E-03 (-0.1773964E-05) number of electron 184.0000091 magnetization augmentation part 6.1495050 magnetization Broyden mixing: rms(total) = 0.34566E-03 rms(broyden)= 0.34271E-03 rms(prec ) = 0.38834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6364 8.2511 5.2787 2.6741 2.6741 2.2266 1.3164 1.3164 1.1626 1.1626 1.2021 1.2021 0.9200 0.9200 0.3314 0.8923 0.7724 0.7724 0.4490 0.5770 0.5770 0.6068 0.7168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.76441850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39036295 PAW double counting = 18957.72364973 -18813.27071066 entropy T*S EENTRO = 0.04977249 eigenvalues EBANDS = -2133.66783170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40614909 eV energy without entropy = -383.45592158 energy(sigma->0) = -383.42273992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6900807E-04 (-0.1951448E-06) number of electron 184.0000091 magnetization augmentation part 6.1495109 magnetization Broyden mixing: rms(total) = 0.44968E-03 rms(broyden)= 0.44894E-03 rms(prec ) = 0.50112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6844 8.5003 5.5409 3.0969 2.7810 2.3516 1.5809 1.5809 1.1420 1.1420 1.2348 0.9298 0.9298 0.9324 0.9324 0.9959 0.9959 0.3314 0.7667 0.7667 0.4490 0.5771 0.5771 0.6061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.78015907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39050938 PAW double counting = 18957.80120521 -18813.34829003 entropy T*S EENTRO = 0.04977517 eigenvalues EBANDS = -2133.65228535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40621810 eV energy without entropy = -383.45599326 energy(sigma->0) = -383.42280982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8792809E-04 (-0.2454882E-06) number of electron 184.0000091 magnetization augmentation part 6.1495130 magnetization Broyden mixing: rms(total) = 0.32285E-03 rms(broyden)= 0.32278E-03 rms(prec ) = 0.35712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6810 8.6389 5.8302 3.4173 2.4433 2.4433 1.8716 1.3325 1.3325 1.0810 1.0810 1.1177 1.1177 0.9146 0.9146 0.8971 0.8971 0.8503 0.8503 0.3314 0.7720 0.4490 0.5771 0.5771 0.6065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.80170795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39052212 PAW double counting = 18957.60709344 -18813.15411834 entropy T*S EENTRO = 0.04977111 eigenvalues EBANDS = -2133.63089301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40630602 eV energy without entropy = -383.45607714 energy(sigma->0) = -383.42289640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1863301E-04 (-0.8508835E-07) number of electron 184.0000091 magnetization augmentation part 6.1495105 magnetization Broyden mixing: rms(total) = 0.20477E-03 rms(broyden)= 0.20453E-03 rms(prec ) = 0.22634E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6959 8.6618 6.0234 3.5767 2.5111 2.5111 2.0607 1.2206 1.2206 1.3788 1.2516 1.2516 1.1647 0.9276 0.9276 1.0015 1.0015 0.3314 0.8368 0.7878 0.7878 0.4490 0.7529 0.5771 0.5771 0.6068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.80579616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39053228 PAW double counting = 18957.69685414 -18813.24386041 entropy T*S EENTRO = 0.04976383 eigenvalues EBANDS = -2133.62684494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40632466 eV energy without entropy = -383.45608849 energy(sigma->0) = -383.42291260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2199621E-04 (-0.7474915E-07) number of electron 184.0000091 magnetization augmentation part 6.1495043 magnetization Broyden mixing: rms(total) = 0.96645E-04 rms(broyden)= 0.96089E-04 rms(prec ) = 0.10841E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7143 8.7159 6.4823 4.0402 2.5400 2.5400 1.9301 1.2140 1.2140 1.3874 1.3874 1.2132 1.2132 1.1072 1.1072 0.9284 0.9284 0.3314 0.8636 0.8636 0.8060 0.8060 0.4490 0.5771 0.5771 0.6068 0.7426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.81080870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39060979 PAW double counting = 18957.85906782 -18813.40606283 entropy T*S EENTRO = 0.04975927 eigenvalues EBANDS = -2133.62193860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40634665 eV energy without entropy = -383.45610592 energy(sigma->0) = -383.42293308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1183700E-04 (-0.4701274E-07) number of electron 184.0000091 magnetization augmentation part 6.1494995 magnetization Broyden mixing: rms(total) = 0.76960E-04 rms(broyden)= 0.76757E-04 rms(prec ) = 0.83576E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7038 8.7745 6.5070 4.1405 2.5338 2.5338 1.9306 1.9306 1.3075 1.3075 1.1493 1.1493 1.1946 1.1946 0.9258 0.9258 1.0086 0.9003 0.9003 0.3314 0.8378 0.8378 0.4490 0.5771 0.5771 0.6065 0.7355 0.7355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.81236638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39054593 PAW double counting = 18957.82205854 -18813.36905965 entropy T*S EENTRO = 0.04976181 eigenvalues EBANDS = -2133.62032534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40635849 eV energy without entropy = -383.45612030 energy(sigma->0) = -383.42294576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5372152E-05 (-0.1759646E-07) number of electron 184.0000091 magnetization augmentation part 6.1494995 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.89132101 -Hartree energ DENC = -20984.81335934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39052579 PAW double counting = 18957.82714624 -18813.37414286 entropy T*S EENTRO = 0.04976110 eigenvalues EBANDS = -2133.61932140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40636386 eV energy without entropy = -383.45612497 energy(sigma->0) = -383.42295090 -------------------------------------------------------------------------------------------------------- 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 -57.5774 2 -57.4143 3 -57.9600 4 -57.6549 5 -57.5590 6 -58.0327 7 -93.0576 8 -93.5132 9 -93.0426 10 -92.7821 11 -92.7598 12 -93.1904 13 -93.5889 14 -93.1302 15 -92.8167 16 -92.7848 17 -79.3599 18 -79.7029 19 -80.4252 20 -80.2387 21 -79.5466 22 -79.8210 23 -80.5127 24 -80.3054 25 -71.9739 26 -72.2030 27 -72.2400 28 -71.9302 29 -72.1504 30 -72.3081 31 -41.6938 32 -41.6007 33 -43.4054 34 -41.2116 35 -41.1680 36 -41.2707 37 -41.7569 38 -41.7924 39 -41.7276 40 -44.7461 41 -44.6818 42 -39.7437 43 -39.7264 44 -39.7209 45 -39.7729 46 -39.7037 47 -39.7881 48 -42.9073 49 -42.9218 50 -42.9234 51 -42.9996 52 -41.7825 53 -41.6953 54 -43.5700 55 -41.4190 56 -41.3978 57 -41.5441 58 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charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.661 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639 total augmentation occupancy for first ion, spin component: 1 7.245 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006 -3.069 1.327 -0.076 -0.159 0.035 -0.008 -0.018 0.004 0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4971.01656 4137.16416 5519.69779 665.62075 -458.47252 1331.36735 Hartree 6939.06412 6273.18312 7772.56790 566.20504 -386.55871 1281.81732 E(xc) -723.94499 -724.29090 -724.07365 0.27959 -0.29882 -0.01838 Local -13901.04575-12399.62201-15260.01364 -1224.22550 823.26710 -2615.37381 n-local -65.29690 -62.93250 -64.66632 -0.30052 -0.30930 -1.76275 augment 10.93256 10.19977 10.07196 -0.34496 1.46011 -0.02012 Kinetic 2746.79250 2742.81347 2723.12891 -6.92324 21.03048 4.32584 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7191570 -10.7221330 -10.5243184 0.3111701 0.1183409 0.3354548 in kB -1.7302014 -1.9087509 -1.8735360 0.0553944 0.0210670 0.0597176 external PRESSURE = -1.8374961 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 on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.993E+02 -.310E+02 -.107E+03 -.981E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 0.112E-04 -.401E-04 0.704E-04 0.583E+02 0.183E+03 0.280E+02 -.580E+02 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-.292E+02 -.576E+02 -.557E+02 0.305E+02 0.644E+02 0.573E+02 -.131E+01 -.685E+01 -.168E+01 -.427E-04 -.162E-03 -.407E-04 -.764E+02 0.575E+02 -.452E+02 0.820E+02 -.616E+02 0.466E+02 -.565E+01 0.414E+01 -.149E+01 -.141E-03 0.992E-04 -.517E-04 -.709E+02 0.119E+02 0.650E+02 0.761E+02 -.104E+02 -.698E+02 -.516E+01 -.154E+01 0.478E+01 -.563E-05 0.185E-04 0.278E-04 -.356E+02 0.836E+02 -.329E+02 0.376E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 -.687E-05 0.396E-04 0.643E-05 ----------------------------------------------------------------------------------------------- 0.387E+02 -.586E+02 -.323E+02 0.306E-12 -.568E-13 -.234E-12 -.387E+02 0.586E+02 0.323E+02 0.311E-03 -.214E-02 0.251E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38636 10.54585 4.83673 0.011320 -0.003346 0.001254 7.94551 7.94248 4.10418 -0.005509 -0.005199 0.002129 4.03961 9.12091 3.35594 0.000405 -0.002203 -0.000116 19.42106 12.77155 7.35255 0.054247 0.025500 -0.004404 16.53963 11.62296 7.38562 0.047479 -0.058849 0.109883 17.92141 15.51304 7.35140 0.002906 0.004205 -0.003156 8.00447 9.80617 4.21029 -0.007408 -0.006211 -0.014691 4.98595 10.71506 3.62193 -0.001701 -0.007516 0.001760 10.74863 10.78959 5.35098 -0.036223 0.012732 -0.008451 13.41361 9.49564 5.35515 0.034429 0.032257 -0.008002 11.17849 8.44853 7.21826 -0.009376 -0.036906 0.002913 18.24033 11.49631 6.63800 0.076227 -0.009400 0.018856 19.34888 14.50409 6.68032 0.001827 0.007921 -0.006412 19.14293 8.44192 6.57980 0.050525 -0.011689 0.038183 17.19954 6.41078 5.52449 -0.039502 0.092825 0.034606 17.03934 7.33149 8.44255 0.123953 0.021031 0.230166 8.38243 10.46755 2.74297 0.003388 -0.011277 -0.005798 9.20343 10.21175 5.27392 0.016258 0.010067 0.012350 5.72008 11.23239 2.20811 -0.004510 0.010850 -0.016545 3.92559 11.93699 4.02594 -0.012017 -0.000113 0.010831 18.16155 11.66078 4.99186 -0.028306 0.007550 0.035157 18.82599 9.99883 6.99884 -0.003544 0.047886 -0.009046 19.21856 14.28856 5.02307 0.001051 -0.001396 0.004290 20.77747 15.33117 6.91523 0.003448 -0.006333 -0.015464 11.78861 9.53134 5.97594 -0.034062 -0.017734 0.005959 10.30499 9.20374 8.49835 0.010028 0.001647 0.011999 14.05665 11.09748 5.43396 -0.174396 -0.033507 -0.070063 17.78514 7.39897 6.85547 -0.018486 -0.058634 -0.156232 18.10133 7.70688 9.75249 -0.070676 -0.006440 -0.083291 18.24695 5.15955 4.96394 0.014395 -0.044315 -0.001786 6.03841 9.97328 5.71383 -0.001486 0.002311 -0.001571 6.62208 11.56231 5.19937 0.000523 0.002862 -0.003460 7.61701 10.87002 2.28136 -0.000688 0.000363 -0.003694 7.79101 7.48253 5.09160 -0.003763 -0.006056 0.005733 8.89705 7.56152 3.70309 0.000945 -0.001642 -0.000985 7.14222 7.60017 3.43394 -0.000778 0.003483 -0.000385 3.24416 9.24506 2.60506 0.001172 0.001687 0.000575 3.57349 8.76613 4.28879 0.000024 0.002430 -0.002133 4.71182 8.32496 3.00155 -0.002327 -0.005416 -0.000687 5.16546 11.69421 1.55943 0.000449 -0.003017 0.007818 3.07387 11.69067 4.41723 0.006049 -0.006154 0.000694 11.23963 11.18939 4.00318 0.001268 0.000411 -0.004626 10.71437 11.96637 6.26605 0.000994 0.006613 0.010006 14.14443 8.45622 6.14968 -0.005185 0.022519 -0.016958 13.48747 9.15141 3.90856 -0.021996 -0.063783 -0.074485 10.23512 7.46466 6.61282 0.003262 0.003033 0.002786 12.36343 7.76266 7.80580 -0.001100 0.004504 -0.003766 9.35715 9.53354 8.33388 -0.021923 0.004868 -0.005228 10.78537 9.81174 9.15783 -0.001916 0.004901 0.004709 14.76481 11.39161 4.76706 0.049331 -0.012919 -0.130746 14.23209 11.53877 6.33166 -0.145651 0.042677 0.020812 19.29560 12.80141 8.44846 0.004196 -0.000744 0.002346 20.44232 12.39603 7.16626 0.036716 0.015037 -0.000845 18.53493 12.50615 4.66294 -0.010042 -0.006433 0.003418 16.53235 11.42045 8.46563 0.069659 0.050782 0.058161 15.89523 10.87300 6.90887 0.089051 -0.057621 0.043308 16.09471 12.61354 7.21114 0.004212 0.050280 0.022500 17.89838 16.52155 6.91011 0.002202 -0.001904 0.001884 17.98278 15.62338 8.44551 0.001655 0.003391 0.000256 16.95929 15.03007 7.12335 -0.000304 0.001291 0.000953 19.46034 15.03620 4.45388 0.001917 0.000534 -0.004972 20.78767 16.03172 7.58443 0.001976 0.013886 0.009748 19.49028 8.34101 5.12911 -0.006449 -0.000221 -0.003816 20.31958 8.03495 7.40267 -0.007977 0.006750 -0.012268 15.94444 5.77420 6.01761 0.008669 0.001105 0.002558 16.95229 7.27087 4.33141 0.007181 -0.010609 0.019611 15.92817 8.31964 8.54504 -0.034467 0.015764 -0.000040 16.52824 5.94265 8.62613 -0.010035 -0.008668 -0.012376 18.29745 8.67959 9.97876 -0.008463 -0.040727 -0.013667 18.91189 7.12436 9.95153 -0.024086 0.018680 -0.012988 18.98576 5.38115 4.30151 0.014126 0.005872 -0.022073 18.53367 4.40455 5.58276 -0.003107 -0.013522 -0.002985 ----------------------------------------------------------------------------------- total drift: -0.026356 -0.013484 0.024749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4063638627 eV energy without entropy= -383.4561249676 energy(sigma->0) = -383.42295090 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.176 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 0.674 1.512 0.017 2.203 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.949 9 0.677 0.961 0.266 1.905 10 0.679 0.987 0.240 1.905 11 0.679 0.982 0.235 1.896 12 0.666 0.963 0.337 1.966 13 0.672 0.959 0.318 1.949 14 0.674 0.967 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.680 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.963 2.235 0.014 3.213 27 0.966 2.237 0.014 3.217 28 0.975 2.197 0.006 3.177 29 0.961 2.237 0.014 3.212 30 0.964 2.234 0.014 3.212 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 0.160 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 0.152 0.001 0.000 0.153 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 0.161 0.004 0.000 0.165 51 0.162 0.004 0.000 0.166 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 0.164 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 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.03 91.94 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 732.393 User time (sec): 660.464 System time (sec): 71.929 Elapsed time (sec): 734.934 Maximum memory used (kb): 1305384. Average memory used (kb): N/A Minor page faults: 403217 Major page faults: 0 Voluntary context switches: 12973