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 10:59:29 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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.88 5 0.558 0.581 0.509- 57 1.09 55 1.10 56 1.10 12 1.85 6 0.597 0.776 0.487- 59 1.10 60 1.10 58 1.10 13 1.88 7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.168 0.535 0.243- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.358 0.539 0.358- 42 1.48 43 1.50 18 1.64 25 1.75 10 0.444 0.473 0.348- 44 1.49 45 1.50 27 1.72 25 1.73 11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.611 0.576 0.448- 22 1.64 21 1.66 5 1.85 4 1.88 13 0.645 0.727 0.442- 24 1.67 23 1.68 4 1.87 6 1.88 14 0.638 0.422 0.437- 63 1.49 64 1.49 22 1.64 28 1.74 15 0.572 0.321 0.366- 65 1.49 66 1.50 30 1.73 28 1.78 16 0.567 0.367 0.561- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.281 0.520 0.183- 33 0.98 7 1.65 18 0.307 0.512 0.355- 9 1.64 7 1.66 19 0.192 0.562 0.149- 40 0.97 8 1.67 20 0.132 0.596 0.273- 41 0.97 8 1.67 21 0.600 0.586 0.340- 54 0.98 12 1.66 22 0.631 0.501 0.465- 12 1.64 14 1.64 23 0.640 0.715 0.332- 61 0.97 13 1.68 24 0.692 0.771 0.456- 62 0.96 13 1.67 25 0.392 0.474 0.397- 10 1.73 9 1.75 11 1.76 26 0.345 0.460 0.568- 48 1.01 49 1.02 11 1.73 27 0.458 0.556 0.339- 50 1.00 51 1.01 10 1.72 28 0.592 0.371 0.455- 14 1.74 16 1.75 15 1.78 29 0.602 0.385 0.647- 70 1.03 69 1.04 16 1.72 30 0.606 0.258 0.327- 71 1.00 72 1.01 15 1.73 31 0.203 0.499 0.383- 1 1.10 32 0.223 0.578 0.347- 1 1.10 33 0.256 0.543 0.154- 17 0.98 34 0.261 0.373 0.342- 2 1.10 35 0.298 0.377 0.250- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.110 0.462 0.176- 3 1.10 38 0.121 0.438 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.104 0.582 0.298- 20 0.97 42 0.374 0.559 0.269- 9 1.48 43 0.359 0.598 0.421- 9 1.50 44 0.473 0.431 0.405- 10 1.49 45 0.446 0.444 0.255- 10 1.50 46 0.342 0.371 0.445- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.558- 26 1.01 49 0.360 0.491 0.612- 26 1.02 50 0.488 0.566 0.313- 27 1.00 51 0.454 0.583 0.395- 27 1.01 52 0.647 0.642 0.561- 4 1.10 53 0.687 0.626 0.478- 4 1.11 54 0.614 0.624 0.311- 21 0.98 55 0.561 0.581 0.581- 5 1.10 56 0.540 0.536 0.487- 5 1.10 57 0.538 0.625 0.489- 5 1.09 58 0.595 0.826 0.458- 6 1.10 59 0.598 0.782 0.560- 6 1.10 60 0.564 0.752 0.472- 6 1.10 61 0.647 0.752 0.293- 23 0.97 62 0.692 0.804 0.503- 24 0.96 63 0.648 0.417 0.340- 14 1.49 64 0.677 0.401 0.492- 14 1.49 65 0.530 0.289 0.400- 15 1.49 66 0.564 0.365 0.286- 15 1.50 67 0.529 0.415 0.569- 16 1.49 68 0.550 0.297 0.572- 16 1.49 69 0.608 0.435 0.664- 29 1.04 70 0.630 0.356 0.662- 29 1.03 71 0.630 0.269 0.284- 30 1.00 72 0.615 0.219 0.367- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.214334000 0.527000520 0.323639320 0.266162200 0.396220950 0.276665740 0.136168060 0.455536380 0.225660540 0.652066610 0.640775150 0.488215050 0.557781220 0.581177560 0.508779380 0.596622720 0.775865950 0.487387690 0.267833610 0.489343380 0.282364190 0.167586210 0.535351120 0.243402680 0.358182250 0.539217840 0.358260020 0.444051200 0.472805360 0.347654370 0.373305790 0.421281950 0.482847990 0.611372920 0.576465650 0.447512220 0.645343600 0.727048130 0.442407700 0.637725630 0.422234580 0.436911000 0.571562620 0.321224260 0.365879420 0.566921660 0.366555370 0.560559960 0.280601750 0.520195500 0.183349590 0.306733860 0.512036560 0.354783960 0.191666570 0.562116330 0.149397050 0.132070710 0.595597590 0.272608670 0.599959870 0.585535290 0.339789810 0.630597790 0.500880160 0.465395490 0.639930000 0.715277810 0.332196220 0.691929360 0.771286300 0.456179020 0.392017050 0.474315200 0.397037250 0.344660470 0.459672180 0.568460940 0.458020030 0.555721100 0.339293630 0.591614890 0.371359050 0.455128690 0.601943050 0.385314690 0.647494080 0.606264670 0.258158240 0.327373380 0.202892660 0.498883570 0.382614670 0.222558570 0.577771890 0.347344650 0.255809460 0.542652690 0.153550390 0.260662720 0.372880330 0.342174690 0.297749460 0.376877220 0.249680620 0.239374180 0.379689920 0.231487510 0.109645470 0.462094430 0.175726640 0.120506050 0.438408850 0.288028250 0.158083520 0.415063700 0.202321380 0.172735370 0.585053670 0.106394700 0.103741680 0.582001670 0.298246810 0.374273590 0.559348230 0.268567110 0.358689480 0.597519300 0.421004630 0.473429470 0.430543790 0.404767620 0.446300770 0.443865270 0.255464350 0.341828400 0.370993570 0.445389690 0.413261360 0.388013360 0.522208490 0.313143270 0.476061760 0.557857390 0.360357760 0.490552100 0.612462530 0.487848840 0.566125260 0.312671470 0.453544870 0.583379650 0.395229280 0.646604760 0.642451470 0.560937630 0.687287940 0.626350570 0.477833810 0.613864510 0.624342970 0.311279610 0.561152390 0.580588500 0.581481890 0.539768600 0.535975700 0.487260170 0.538195410 0.624693720 0.489442580 0.595483060 0.826372960 0.458101600 0.598471440 0.781961330 0.560228340 0.564413540 0.751896690 0.472445190 0.647345100 0.752063930 0.292741370 0.692244350 0.803902240 0.503267570 0.648412970 0.417155670 0.340183980 0.676763120 0.400756660 0.491696420 0.529999760 0.289416020 0.399641450 0.563585490 0.364516260 0.286208400 0.529390310 0.414908230 0.568868410 0.549931530 0.296858210 0.572329990 0.608149190 0.434973070 0.663696560 0.629503640 0.356422250 0.661606190 0.630473190 0.268909740 0.283563700 0.615170180 0.219436270 0.367165350 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) 0.21433400 0.52700052 0.32363932 0.26616220 0.39622095 0.27666574 0.13616806 0.45553638 0.22566054 0.65206661 0.64077515 0.48821505 0.55778122 0.58117756 0.50877938 0.59662272 0.77586595 0.48738769 0.26783361 0.48934338 0.28236419 0.16758621 0.53535112 0.24340268 0.35818225 0.53921784 0.35826002 0.44405120 0.47280536 0.34765437 0.37330579 0.42128195 0.48284799 0.61137292 0.57646565 0.44751222 0.64534360 0.72704813 0.44240770 0.63772563 0.42223458 0.43691100 0.57156262 0.32122426 0.36587942 0.56692166 0.36655537 0.56055996 0.28060175 0.52019550 0.18334959 0.30673386 0.51203656 0.35478396 0.19166657 0.56211633 0.14939705 0.13207071 0.59559759 0.27260867 0.59995987 0.58553529 0.33978981 0.63059779 0.50088016 0.46539549 0.63993000 0.71527781 0.33219622 0.69192936 0.77128630 0.45617902 0.39201705 0.47431520 0.39703725 0.34466047 0.45967218 0.56846094 0.45802003 0.55572110 0.33929363 0.59161489 0.37135905 0.45512869 0.60194305 0.38531469 0.64749408 0.60626467 0.25815824 0.32737338 0.20289266 0.49888357 0.38261467 0.22255857 0.57777189 0.34734465 0.25580946 0.54265269 0.15355039 0.26066272 0.37288033 0.34217469 0.29774946 0.37687722 0.24968062 0.23937418 0.37968992 0.23148751 0.10964547 0.46209443 0.17572664 0.12050605 0.43840885 0.28802825 0.15808352 0.41506370 0.20232138 0.17273537 0.58505367 0.10639470 0.10374168 0.58200167 0.29824681 0.37427359 0.55934823 0.26856711 0.35868948 0.59751930 0.42100463 0.47342947 0.43054379 0.40476762 0.44630077 0.44386527 0.25546435 0.34182840 0.37099357 0.44538969 0.41326136 0.38801336 0.52220849 0.31314327 0.47606176 0.55785739 0.36035776 0.49055210 0.61246253 0.48784884 0.56612526 0.31267147 0.45354487 0.58337965 0.39522928 0.64660476 0.64245147 0.56093763 0.68728794 0.62635057 0.47783381 0.61386451 0.62434297 0.31127961 0.56115239 0.58058850 0.58148189 0.53976860 0.53597570 0.48726017 0.53819541 0.62469372 0.48944258 0.59548306 0.82637296 0.45810160 0.59847144 0.78196133 0.56022834 0.56441354 0.75189669 0.47244519 0.64734510 0.75206393 0.29274137 0.69224435 0.80390224 0.50326757 0.64841297 0.41715567 0.34018398 0.67676312 0.40075666 0.49169642 0.52999976 0.28941602 0.39964145 0.56358549 0.36451626 0.28620840 0.52939031 0.41490823 0.56886841 0.54993153 0.29685821 0.57232999 0.60814919 0.43497307 0.66369656 0.62950364 0.35642225 0.66160619 0.63047319 0.26890974 0.28356370 0.61517018 0.21943627 0.36716535 position of ions in cartesian coordinates (Angst): 6.43002000 10.54001040 4.85458980 7.98486600 7.92441900 4.14998610 4.08504180 9.11072760 3.38490810 19.56199830 12.81550300 7.32322575 16.73343660 11.62355120 7.63169070 17.89868160 15.51731900 7.31081535 8.03500830 9.78686760 4.23546285 5.02758630 10.70702240 3.65104020 10.74546750 10.78435680 5.37390030 13.32153600 9.45610720 5.21481555 11.19917370 8.42563900 7.24271985 18.34118760 11.52931300 6.71268330 19.36030800 14.54096260 6.63611550 19.13176890 8.44469160 6.55366500 17.14687860 6.42448520 5.48819130 17.00764980 7.33110740 8.40839940 8.41805250 10.40391000 2.75024385 9.20201580 10.24073120 5.32175940 5.74999710 11.24232660 2.24095575 3.96212130 11.91195180 4.08913005 17.99879610 11.71070580 5.09684715 18.91793370 10.01760320 6.98093235 19.19790000 14.30555620 4.98294330 20.75788080 15.42572600 6.84268530 11.76051150 9.48630400 5.95555875 10.33981410 9.19344360 8.52691410 13.74060090 11.11442200 5.08940445 17.74844670 7.42718100 6.82693035 18.05829150 7.70629380 9.71241120 18.18794010 5.16316480 4.91060070 6.08677980 9.97767140 5.73922005 6.67675710 11.55543780 5.21016975 7.67428380 10.85305380 2.30325585 7.81988160 7.45760660 5.13262035 8.93248380 7.53754440 3.74520930 7.18122540 7.59379840 3.47231265 3.28936410 9.24188860 2.63589960 3.61518150 8.76817700 4.32042375 4.74250560 8.30127400 3.03482070 5.18206110 11.70107340 1.59592050 3.11225040 11.64003340 4.47370215 11.22820770 11.18696460 4.02850665 10.76068440 11.95038600 6.31506945 14.20288410 8.61087580 6.07151430 13.38902310 8.87730540 3.83196525 10.25485200 7.41987140 6.68084535 12.39784080 7.76026720 7.83312735 9.39429810 9.52123520 8.36786085 10.81073280 9.81104200 9.18693795 14.63546520 11.32250520 4.69007205 13.60634610 11.66759300 5.92843920 19.39814280 12.84902940 8.41406445 20.61863820 12.52701140 7.16750715 18.41593530 12.48685940 4.66919415 16.83457170 11.61177000 8.72222835 16.19305800 10.71951400 7.30890255 16.14586230 12.49387440 7.34163870 17.86449180 16.52745920 6.87152400 17.95414320 15.63922660 8.40342510 16.93240620 15.03793380 7.08667785 19.42035300 15.04127860 4.39112055 20.76733050 16.07804480 7.54901355 19.45238910 8.34311340 5.10275970 20.30289360 8.01513320 7.37544630 15.89999280 5.78832040 5.99462175 16.90756470 7.29032520 4.29312600 15.88170930 8.29816460 8.53302615 16.49794590 5.93716420 8.58494985 18.24447570 8.69946140 9.95544840 18.88510920 7.12844500 9.92409285 18.91419570 5.37819480 4.25345550 18.45510540 4.38872540 5.50748025 -------------------------------------------------------------------------------------------------------- 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 2386 Maximum index for augmentation-charges 1419 (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) : 0.1448692E+04 (-0.4422936E+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 = 14578.37690554 -Hartree energ DENC = -20093.80998862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01738045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03891804 eigenvalues EBANDS = -1105.78087262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.69229497 eV energy without entropy = 1448.65337693 energy(sigma->0) = 1448.67932229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218276E+04 (-0.1141164E+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 = 14578.37690554 -Hartree energ DENC = -20093.80998862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01738045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05896148 eigenvalues EBANDS = -2324.07645244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.41675860 eV energy without entropy = 230.35779712 energy(sigma->0) = 230.39710477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5949122E+03 (-0.5917447E+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 = 14578.37690554 -Hartree energ DENC = -20093.80998862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01738045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02522234 eigenvalues EBANDS = -2918.95488390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.49541201 eV energy without entropy = -364.52063435 energy(sigma->0) = -364.50381946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6888151E+02 (-0.6862514E+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 = 14578.37690554 -Hartree energ DENC = -20093.80998862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01738045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02904356 eigenvalues EBANDS = -2987.84021845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.37692534 eV energy without entropy = -433.40596890 energy(sigma->0) = -433.38660653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1554785E+01 (-0.1552033E+01) number of electron 184.0000118 magnetization augmentation part 8.2932544 magnetization Broyden mixing: rms(total) = 0.42736E+01 rms(broyden)= 0.42712E+01 rms(prec ) = 0.44338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20093.80998862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01738045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02949369 eigenvalues EBANDS = -2989.39545317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93170993 eV energy without entropy = -434.96120362 energy(sigma->0) = -434.94154116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4609047E+02 (-0.1498375E+02) number of electron 184.0000105 magnetization augmentation part 6.3913777 magnetization Broyden mixing: rms(total) = 0.20895E+01 rms(broyden)= 0.20887E+01 rms(prec ) = 0.21278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 1.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20523.38312587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.36291178 PAW double counting = 10146.51887208 -10001.04333074 entropy T*S EENTRO = 0.04356996 eigenvalues EBANDS = -2533.95874726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.84123890 eV energy without entropy = -388.88480887 energy(sigma->0) = -388.85576222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475024E+01 (-0.1338665E+01) number of electron 184.0000105 magnetization augmentation part 6.1014823 magnetization Broyden mixing: rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 1.2852 1.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20666.22311117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.56435085 PAW double counting = 15074.38809479 -14929.63285718 entropy T*S EENTRO = 0.02900936 eigenvalues EBANDS = -2395.11031299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.36621518 eV energy without entropy = -385.39522455 energy(sigma->0) = -385.37588497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1467756E+01 (-0.2288238E+00) number of electron 184.0000103 magnetization augmentation part 6.1913206 magnetization Broyden mixing: rms(total) = 0.43810E+00 rms(broyden)= 0.43803E+00 rms(prec ) = 0.45795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 2.2458 1.0689 1.0689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20739.85808323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.55948880 PAW double counting = 17301.24572083 -17156.70637534 entropy T*S EENTRO = 0.04418882 eigenvalues EBANDS = -2323.80200984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89845883 eV energy without entropy = -383.94264765 energy(sigma->0) = -383.91318843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5499480E+00 (-0.1225176E+00) number of electron 184.0000104 magnetization augmentation part 6.1766132 magnetization Broyden mixing: rms(total) = 0.12715E+00 rms(broyden)= 0.12700E+00 rms(prec ) = 0.14594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 2.3044 1.0502 1.0502 0.8456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20821.89364155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61382405 PAW double counting = 18960.01920448 -18815.77072420 entropy T*S EENTRO = 0.03716792 eigenvalues EBANDS = -2244.97295270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34851087 eV energy without entropy = -383.38567879 energy(sigma->0) = -383.36090017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7202451E-01 (-0.2680829E-01) number of electron 184.0000103 magnetization augmentation part 6.1582593 magnetization Broyden mixing: rms(total) = 0.90026E-01 rms(broyden)= 0.89924E-01 rms(prec ) = 0.10624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 2.2950 1.1843 0.8967 0.8562 0.8562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20841.66410515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22314883 PAW double counting = 19078.29446264 -18934.03778608 entropy T*S EENTRO = 0.04041397 eigenvalues EBANDS = -2225.75123170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27648635 eV energy without entropy = -383.31690032 energy(sigma->0) = -383.28995768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2585686E-01 (-0.5891792E-02) number of electron 184.0000103 magnetization augmentation part 6.1565788 magnetization Broyden mixing: rms(total) = 0.66261E-01 rms(broyden)= 0.66203E-01 rms(prec ) = 0.82263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 2.1892 1.5265 1.0814 1.0814 0.7009 0.7009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20852.13166165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41140727 PAW double counting = 19084.64556564 -18940.34858543 entropy T*S EENTRO = 0.04644395 eigenvalues EBANDS = -2215.49241040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25062949 eV energy without entropy = -383.29707344 energy(sigma->0) = -383.26611080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2710415E-01 (-0.3186936E-02) number of electron 184.0000104 magnetization augmentation part 6.1580999 magnetization Broyden mixing: rms(total) = 0.49051E-01 rms(broyden)= 0.48979E-01 rms(prec ) = 0.64249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 2.1040 2.1040 1.1371 1.1371 0.8821 0.5793 0.5793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20868.10758462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65537317 PAW double counting = 19061.60429191 -18917.24955663 entropy T*S EENTRO = 0.05501801 eigenvalues EBANDS = -2199.79967832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22352534 eV energy without entropy = -383.27854335 energy(sigma->0) = -383.24186468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9655016E-02 (-0.7391718E-02) number of electron 184.0000103 magnetization augmentation part 6.1527036 magnetization Broyden mixing: rms(total) = 0.70524E-01 rms(broyden)= 0.70358E-01 rms(prec ) = 0.81845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 2.2357 2.2357 1.0642 1.0642 0.8629 0.8629 0.4379 0.4379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20882.70039397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91861002 PAW double counting = 19064.12049614 -18919.73452219 entropy T*S EENTRO = 0.04753905 eigenvalues EBANDS = -2185.48421050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21387032 eV energy without entropy = -383.26140938 energy(sigma->0) = -383.22971668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.7244725E-02 (-0.2685622E-02) number of electron 184.0000103 magnetization augmentation part 6.1528908 magnetization Broyden mixing: rms(total) = 0.31639E-01 rms(broyden)= 0.31409E-01 rms(prec ) = 0.42468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 2.4290 2.4290 1.0914 1.0914 0.7800 0.7800 0.7466 0.5982 0.3574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20888.55431509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00828908 PAW double counting = 19058.00568843 -18913.61074434 entropy T*S EENTRO = 0.05310718 eigenvalues EBANDS = -2179.72726200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20662560 eV energy without entropy = -383.25973278 energy(sigma->0) = -383.22432799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1124922E-02 (-0.5582247E-03) number of electron 184.0000103 magnetization augmentation part 6.1513536 magnetization Broyden mixing: rms(total) = 0.19174E-01 rms(broyden)= 0.19143E-01 rms(prec ) = 0.28516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2320 2.9810 2.5935 1.1499 1.1499 1.0146 1.0146 0.9241 0.5717 0.5717 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20899.36668101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16033836 PAW double counting = 19047.97675130 -18903.56275479 entropy T*S EENTRO = 0.05046139 eigenvalues EBANDS = -2169.08222708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20550068 eV energy without entropy = -383.25596207 energy(sigma->0) = -383.22232114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5455154E-02 (-0.7673383E-03) number of electron 184.0000103 magnetization augmentation part 6.1493574 magnetization Broyden mixing: rms(total) = 0.17222E-01 rms(broyden)= 0.17196E-01 rms(prec ) = 0.22952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 3.3263 2.5117 1.2020 1.2020 0.9386 0.9386 0.9762 0.8630 0.5313 0.5313 0.3605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20913.63379115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32825955 PAW double counting = 19026.13925597 -18881.70601580 entropy T*S EENTRO = 0.04953865 eigenvalues EBANDS = -2155.00681419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21095583 eV energy without entropy = -383.26049448 energy(sigma->0) = -383.22746871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6155587E-02 (-0.4306439E-03) number of electron 184.0000103 magnetization augmentation part 6.1491768 magnetization Broyden mixing: rms(total) = 0.12424E-01 rms(broyden)= 0.12390E-01 rms(prec ) = 0.16593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 3.8636 2.4773 1.4123 1.4123 0.9507 0.9507 1.0064 1.0064 0.6425 0.6425 0.4246 0.3687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20919.35387150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37920629 PAW double counting = 19017.65908418 -18873.22346394 entropy T*S EENTRO = 0.05050120 eigenvalues EBANDS = -2149.34717878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21711142 eV energy without entropy = -383.26761261 energy(sigma->0) = -383.23394515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1153763E-01 (-0.2124358E-03) number of electron 184.0000103 magnetization augmentation part 6.1493887 magnetization Broyden mixing: rms(total) = 0.14229E-01 rms(broyden)= 0.14198E-01 rms(prec ) = 0.16582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 5.0304 2.4317 2.4317 1.1621 1.1621 1.0180 1.0180 0.9162 0.9162 0.6096 0.6096 0.4495 0.3642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20927.54680028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42712640 PAW double counting = 19005.39829665 -18860.95829333 entropy T*S EENTRO = 0.05185330 eigenvalues EBANDS = -2141.21944292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22864905 eV energy without entropy = -383.28050234 energy(sigma->0) = -383.24593348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9348714E-02 (-0.2078152E-03) number of electron 184.0000103 magnetization augmentation part 6.1485589 magnetization Broyden mixing: rms(total) = 0.67526E-02 rms(broyden)= 0.67148E-02 rms(prec ) = 0.79533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 5.3414 2.4988 2.4988 1.2679 1.2679 1.0585 1.0585 0.8191 0.8191 0.7898 0.6146 0.6146 0.4599 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20932.82319866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44926868 PAW double counting = 19002.91091234 -18858.46971839 entropy T*S EENTRO = 0.05020085 eigenvalues EBANDS = -2135.97407371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23799776 eV energy without entropy = -383.28819861 energy(sigma->0) = -383.25473138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5071125E-02 (-0.7506061E-04) number of electron 184.0000103 magnetization augmentation part 6.1489144 magnetization Broyden mixing: rms(total) = 0.46060E-02 rms(broyden)= 0.45860E-02 rms(prec ) = 0.55493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 5.8232 2.7811 2.4790 1.4523 1.4523 1.1686 1.0127 1.0127 0.8497 0.8497 0.6279 0.6279 0.6267 0.4719 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20933.85105772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44648478 PAW double counting = 19005.82931782 -18861.38801930 entropy T*S EENTRO = 0.05049498 eigenvalues EBANDS = -2134.94890060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24306889 eV energy without entropy = -383.29356387 energy(sigma->0) = -383.25990055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5952855E-02 (-0.3525275E-04) number of electron 184.0000103 magnetization augmentation part 6.1486716 magnetization Broyden mixing: rms(total) = 0.34849E-02 rms(broyden)= 0.34818E-02 rms(prec ) = 0.41183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 6.6450 2.9710 2.3844 1.6114 1.2887 1.2887 0.9906 0.9906 0.8908 0.8908 0.7463 0.7463 0.6167 0.6167 0.4660 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20935.03300380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44060511 PAW double counting = 19011.01248032 -18866.57098338 entropy T*S EENTRO = 0.05063181 eigenvalues EBANDS = -2133.76736294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24902174 eV energy without entropy = -383.29965355 energy(sigma->0) = -383.26589901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2282918E-02 (-0.7018176E-05) number of electron 184.0000103 magnetization augmentation part 6.1486817 magnetization Broyden mixing: rms(total) = 0.24571E-02 rms(broyden)= 0.24566E-02 rms(prec ) = 0.29437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 7.0391 3.4007 2.3181 2.1582 1.3417 1.1695 1.1695 1.0697 1.0697 0.8438 0.8438 0.9066 0.7686 0.6299 0.6299 0.3632 0.4683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20935.56049974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43713131 PAW double counting = 19010.93829231 -18866.49578881 entropy T*S EENTRO = 0.05055161 eigenvalues EBANDS = -2133.23960247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25130466 eV energy without entropy = -383.30185627 energy(sigma->0) = -383.26815520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3985402E-02 (-0.3197254E-04) number of electron 184.0000103 magnetization augmentation part 6.1486422 magnetization Broyden mixing: rms(total) = 0.13137E-02 rms(broyden)= 0.13052E-02 rms(prec ) = 0.15316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 7.5348 3.9633 2.4477 2.4477 1.3875 1.1219 1.1219 1.0368 1.0368 0.8498 0.8498 0.8525 0.8525 0.7539 0.6341 0.6341 0.4685 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20935.89622100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42943630 PAW double counting = 19014.11036336 -18869.66757846 entropy T*S EENTRO = 0.05048942 eigenvalues EBANDS = -2132.90039083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25529006 eV energy without entropy = -383.30577949 energy(sigma->0) = -383.27211987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9579293E-03 (-0.3943542E-05) number of electron 184.0000103 magnetization augmentation part 6.1485388 magnetization Broyden mixing: rms(total) = 0.12018E-02 rms(broyden)= 0.12013E-02 rms(prec ) = 0.13509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5599 7.6778 4.0242 2.4696 2.4696 1.3721 1.3721 0.9960 0.9960 1.0275 1.0275 0.8681 0.8681 0.9301 0.7200 0.7200 0.6342 0.6342 0.3632 0.4682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20936.04491596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42835712 PAW double counting = 19014.96521135 -18870.52254512 entropy T*S EENTRO = 0.05047840 eigenvalues EBANDS = -2132.75144492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25624799 eV energy without entropy = -383.30672639 energy(sigma->0) = -383.27307412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3134119E-03 (-0.8347987E-06) number of electron 184.0000103 magnetization augmentation part 6.1485175 magnetization Broyden mixing: rms(total) = 0.80883E-03 rms(broyden)= 0.80871E-03 rms(prec ) = 0.95564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6280 7.9428 4.6604 2.5694 2.5694 1.5447 1.5447 1.0964 1.0964 1.2244 1.0413 1.0413 0.8550 0.8550 0.8389 0.8389 0.7444 0.6323 0.6323 0.4683 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20936.06687884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42746142 PAW double counting = 19014.38583091 -18869.94317129 entropy T*S EENTRO = 0.05048147 eigenvalues EBANDS = -2132.72889621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25656140 eV energy without entropy = -383.30704287 energy(sigma->0) = -383.27338856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7327978E-03 (-0.3870175E-05) number of electron 184.0000103 magnetization augmentation part 6.1484934 magnetization Broyden mixing: rms(total) = 0.53568E-03 rms(broyden)= 0.53447E-03 rms(prec ) = 0.60805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6279 8.0842 4.9781 2.5549 2.5549 2.1856 1.0942 1.0942 1.2562 1.2562 1.0337 1.0337 0.8393 0.8393 0.9161 0.9161 0.7266 0.7266 0.6328 0.6328 0.3632 0.4683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20936.13577984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42725813 PAW double counting = 19014.01855380 -18869.57619160 entropy T*S EENTRO = 0.05045615 eigenvalues EBANDS = -2132.66020198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25729420 eV energy without entropy = -383.30775035 energy(sigma->0) = -383.27411292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1400468E-03 (-0.2633812E-06) number of electron 184.0000103 magnetization augmentation part 6.1484895 magnetization Broyden mixing: rms(total) = 0.36503E-03 rms(broyden)= 0.36477E-03 rms(prec ) = 0.41791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6817 8.4204 5.3433 2.9876 2.6950 2.1227 1.2009 1.2009 1.3545 1.2723 1.2723 1.0185 1.0185 1.0147 0.8485 0.8485 0.7723 0.7723 0.3632 0.7381 0.6322 0.6322 0.4683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20936.15620158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42726531 PAW double counting = 19013.87574217 -18869.43343885 entropy T*S EENTRO = 0.05048201 eigenvalues EBANDS = -2132.63989446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25743425 eV energy without entropy = -383.30791626 energy(sigma->0) = -383.27426159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1583485E-03 (-0.6890776E-06) number of electron 184.0000103 magnetization augmentation part 6.1485337 magnetization Broyden mixing: rms(total) = 0.23934E-03 rms(broyden)= 0.23913E-03 rms(prec ) = 0.27686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 8.4763 5.5257 2.9910 2.5244 2.0374 1.6427 1.2114 1.2114 1.0766 1.0766 1.1127 1.1127 1.1231 0.8602 0.8602 0.3632 0.4683 0.8119 0.8119 0.6321 0.6321 0.7299 0.7299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20936.17261931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42685942 PAW double counting = 19013.32970780 -18868.88726687 entropy T*S EENTRO = 0.05047993 eigenvalues EBANDS = -2132.62336470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25759260 eV energy without entropy = -383.30807253 energy(sigma->0) = -383.27441924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2144192E-04 (-0.1087419E-06) number of electron 184.0000103 magnetization augmentation part 6.1485308 magnetization Broyden mixing: rms(total) = 0.17476E-03 rms(broyden)= 0.17460E-03 rms(prec ) = 0.20781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6913 8.5450 5.7364 3.2590 2.4772 2.2503 1.6654 1.3095 1.3095 1.3667 1.3667 1.1482 1.1482 1.0201 1.0201 0.8512 0.8512 0.7986 0.7986 0.7866 0.7866 0.6324 0.6324 0.3632 0.4683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20936.18039183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42702630 PAW double counting = 19013.48492298 -18869.04252804 entropy T*S EENTRO = 0.05049334 eigenvalues EBANDS = -2132.61574793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25761404 eV energy without entropy = -383.30810738 energy(sigma->0) = -383.27444515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7198771E-04 (-0.2590039E-06) number of electron 184.0000103 magnetization augmentation part 6.1485040 magnetization Broyden mixing: rms(total) = 0.19543E-03 rms(broyden)= 0.19508E-03 rms(prec ) = 0.21277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7173 8.6337 6.2151 3.7266 2.6504 2.2830 2.2830 1.2100 1.2100 1.3218 1.3218 1.0909 1.0909 1.0371 1.0371 0.3632 0.8642 0.8642 0.8710 0.8710 0.4683 0.6324 0.6324 0.7554 0.7554 0.7441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20936.19831360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42723411 PAW double counting = 19013.36717213 -18868.92481399 entropy T*S EENTRO = 0.05050195 eigenvalues EBANDS = -2132.59807776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25768602 eV energy without entropy = -383.30818797 energy(sigma->0) = -383.27452001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2114851E-04 (-0.1014607E-06) number of electron 184.0000103 magnetization augmentation part 6.1485016 magnetization Broyden mixing: rms(total) = 0.16123E-03 rms(broyden)= 0.16120E-03 rms(prec ) = 0.17417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6969 8.6410 6.3780 3.8819 2.5959 2.5959 2.0558 1.1555 1.1555 1.2781 1.2781 1.0668 1.0668 1.0949 1.0949 0.9961 0.9961 0.8430 0.8430 0.3632 0.4683 0.6322 0.6322 0.7793 0.7793 0.7238 0.7238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20936.20296385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42715431 PAW double counting = 19013.35612495 -18868.91373673 entropy T*S EENTRO = 0.05050203 eigenvalues EBANDS = -2132.59339903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25770717 eV energy without entropy = -383.30820921 energy(sigma->0) = -383.27454119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4863472E-05 (-0.5281295E-07) number of electron 184.0000103 magnetization augmentation part 6.1485016 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14578.37690554 -Hartree energ DENC = -20936.20547495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42719112 PAW double counting = 19013.38927379 -18868.94687860 entropy T*S EENTRO = 0.05050120 eigenvalues EBANDS = -2132.59093573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25771204 eV energy without entropy = -383.30821324 energy(sigma->0) = -383.27454577 -------------------------------------------------------------------------------------------------------- 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 -57.5467 2 -57.4386 3 -57.9538 4 -57.6976 5 -57.4534 6 -58.0190 7 -93.0653 8 -93.4812 9 -92.9997 10 -92.7312 11 -92.7889 12 -93.1321 13 -93.6139 14 -93.1243 15 -92.8883 16 -92.7395 17 -79.4040 18 -79.7081 19 -80.4212 20 -80.2228 21 -79.5357 22 -79.8111 23 -80.4495 24 -80.3016 25 -71.9687 26 -72.2145 27 -72.2195 28 -71.9366 29 -72.1922 30 -72.3053 31 -41.7000 32 -41.6003 33 -43.4943 34 -41.2268 35 -41.1890 36 -41.2842 37 -41.7570 38 -41.7937 39 -41.7251 40 -44.7007 41 -44.6413 42 -39.6841 43 -39.7762 44 -39.6502 45 -39.7353 46 -39.7098 47 -39.7885 48 -42.9468 49 -42.9076 50 -43.0525 51 -43.0307 52 -41.8233 53 -41.6860 54 -43.5954 55 -41.3899 56 -41.2642 57 -41.4335 58 -41.7896 59 -41.8211 60 -41.7462 61 -44.7844 62 -44.8381 63 -39.9362 64 -39.7654 65 -39.9203 66 -39.8365 67 -39.6891 68 -39.7479 69 -42.7175 70 -42.7979 71 -43.1702 72 -43.0716 E-fermi : -5.1809 XC(G=0): -1.0316 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0370 2.00000 2 -24.9812 2.00000 3 -24.5297 2.00000 4 -24.4262 2.00000 5 -24.1634 2.00000 6 -24.0970 2.00000 7 -23.6575 2.00000 8 -23.5816 2.00000 9 -20.7008 2.00000 10 -20.5137 2.00000 11 -20.3576 2.00000 12 -20.2658 2.00000 13 -19.5472 2.00000 14 -19.5033 2.00000 15 -17.2829 2.00000 16 -17.2258 2.00000 17 -16.8139 2.00000 18 -16.7082 2.00000 19 -16.3846 2.00000 20 -16.2875 2.00000 21 -13.7107 2.00000 22 -13.5717 2.00000 23 -13.3972 2.00000 24 -13.1956 2.00000 25 -12.8608 2.00000 26 -12.7334 2.00000 27 -12.5511 2.00000 28 -12.4758 2.00000 29 -12.2943 2.00000 30 -12.1378 2.00000 31 -11.7360 2.00000 32 -11.6261 2.00000 33 -11.4925 2.00000 34 -11.3956 2.00000 35 -11.2860 2.00000 36 -11.1974 2.00000 37 -10.5414 2.00000 38 -10.5287 2.00000 39 -10.2520 2.00000 40 -10.1840 2.00000 41 -9.9951 2.00000 42 -9.9301 2.00000 43 -9.8165 2.00000 44 -9.7756 2.00000 45 -9.6514 2.00000 46 -9.5997 2.00000 47 -9.5601 2.00000 48 -9.4743 2.00000 49 -9.4123 2.00000 50 -9.3310 2.00000 51 -9.2922 2.00000 52 -9.1729 2.00000 53 -9.1299 2.00000 54 -9.0734 2.00000 55 -9.0388 2.00000 56 -8.9464 2.00000 57 -8.7645 2.00000 58 -8.7293 2.00000 59 -8.6526 2.00000 60 -8.6117 2.00000 61 -8.5086 2.00000 62 -8.4178 2.00000 63 -8.2282 2.00000 64 -8.1901 2.00000 65 -8.1054 2.00000 66 -8.0600 2.00000 67 -7.9211 2.00000 68 -7.8926 2.00000 69 -7.8575 2.00000 70 -7.7909 2.00000 71 -7.5488 2.00000 72 -7.5364 2.00000 73 -7.4422 2.00000 74 -7.3687 2.00000 75 -7.1745 2.00000 76 -7.1665 2.00000 77 -7.1239 2.00000 78 -7.0318 2.00000 79 -6.8764 2.00000 80 -6.8409 2.00000 81 -6.7597 2.00000 82 -6.7067 2.00000 83 -6.6440 2.00000 84 -6.5704 2.00000 85 -6.0907 2.00000 86 -6.0014 2.00000 87 -5.9515 2.00000 88 -5.8133 2.00007 89 -5.4439 2.06870 90 -5.3730 2.04114 91 -5.3492 2.00000 92 -5.3128 1.89008 93 -0.8183 -0.00000 94 -0.7635 -0.00000 95 -0.3837 -0.00000 96 -0.3089 -0.00000 97 -0.1989 -0.00000 98 -0.1068 -0.00000 99 -0.0528 -0.00000 100 -0.0383 -0.00000 101 0.1508 0.00000 102 0.2416 0.00000 103 0.2564 0.00000 104 0.3277 0.00000 105 0.3889 0.00000 106 0.4049 0.00000 107 0.5194 0.00000 108 0.5312 0.00000 109 0.5525 0.00000 110 0.5990 0.00000 111 0.6298 0.00000 112 0.6789 0.00000 113 0.6898 0.00000 114 0.7035 0.00000 115 0.7506 0.00000 116 0.7896 0.00000 117 0.8017 0.00000 118 0.8250 0.00000 119 0.8504 0.00000 120 0.8705 0.00000 121 0.9039 0.00000 122 0.9192 0.00000 123 0.9592 0.00000 124 1.0468 0.00000 125 1.0596 0.00000 126 1.0773 0.00000 127 1.0951 0.00000 128 1.1147 0.00000 129 1.1512 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.534 17.996 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.005 8.441 -0.003 0.005 -18.653 0.005 -0.010 -0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.644 0.003 0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.630 total augmentation occupancy for first ion, spin component: 1 7.301 -3.101 0.099 0.198 -0.032 0.015 0.031 -0.005 -3.101 1.345 -0.075 -0.157 0.033 -0.008 -0.017 0.003 0.099 -0.075 1.593 -0.000 -0.007 0.138 -0.003 0.005 0.198 -0.157 -0.000 1.591 0.004 -0.003 0.132 -0.002 -0.032 0.033 -0.007 0.004 1.612 0.005 -0.002 0.125 0.015 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.005 -0.002 0.125 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 4851.88100 4162.11282 5564.37052 623.97035 -476.71559 1254.51500 Hartree 6828.71500 6285.16859 7822.32000 545.66943 -409.19407 1234.26611 E(xc) -724.01557 -724.36246 -724.23203 0.17988 -0.26908 -0.16442 Local -13665.65798-12437.37742-15359.46526 -1165.99880 866.56286 -2496.08397 n-local -65.32697 -62.01074 -64.70026 -0.59043 0.40015 -1.91207 augment 10.81644 10.25169 9.99823 -0.29289 1.39064 0.06344 Kinetic 2743.81559 2742.32161 2728.17189 -2.28065 16.77097 8.48877 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.0097483 -11.1331670 -10.7741724 0.6569006 -1.0541210 -0.8271478 in kB -1.2478733 -1.9819231 -1.9180150 0.1169412 -0.1876543 -0.1472486 external PRESSURE = -1.7159371 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 ----------------------------------------------------------------------------------------------- 0.101E+03 -.318E+02 -.105E+03 -.100E+03 0.305E+02 0.102E+03 -.109E+01 0.132E+01 0.331E+01 0.271E-03 -.729E-04 0.127E-03 0.592E+02 0.184E+03 0.254E+02 -.588E+02 -.181E+03 -.250E+02 -.404E+00 -.300E+01 -.398E+00 0.288E-03 0.133E-03 0.148E-03 0.155E+03 0.113E+03 0.260E+02 -.153E+03 -.110E+03 -.258E+02 -.182E+01 -.256E+01 -.208E+00 0.178E-03 0.597E-04 0.487E-04 -.146E+03 -.267E+02 -.936E+02 0.144E+03 0.266E+02 0.908E+02 0.204E+01 0.264E+00 0.291E+01 -.119E-03 0.113E-03 -.706E-04 0.725E+02 -.602E+02 -.112E+03 -.697E+02 0.602E+02 0.111E+03 -.279E+01 -.203E+00 0.115E+01 -.400E-03 0.179E-03 -.101E-03 0.537E+02 -.147E+03 -.614E+02 -.515E+02 0.145E+03 0.601E+02 -.216E+01 0.176E+01 0.129E+01 -.117E-03 -.182E-03 0.712E-04 0.848E+02 0.567E+02 0.252E+00 -.873E+02 -.584E+02 -.154E+01 0.256E+01 0.175E+01 0.140E+01 0.419E-03 -.709E-05 0.250E-03 0.118E+03 0.229E+02 -.187E+02 -.118E+03 -.258E+02 0.206E+02 -.485E-01 0.278E+01 -.176E+01 0.198E-03 -.366E-04 0.124E-03 -.179E+02 -.161E+03 0.192E+02 0.191E+02 0.163E+03 -.211E+02 -.112E+01 -.175E+01 0.188E+01 0.435E-03 -.496E-03 0.265E-03 -.594E+02 0.105E+03 0.799E+02 0.609E+02 -.105E+03 -.793E+02 -.136E+01 -.555E+00 -.461E+00 -.738E-03 0.217E-03 0.110E-03 0.147E+02 0.162E+03 -.806E+02 -.151E+02 -.165E+03 0.821E+02 0.379E+00 0.236E+01 -.150E+01 -.183E-03 0.801E-03 -.106E-04 -.567E+02 -.527E+02 -.481E+02 0.543E+02 0.553E+02 0.494E+02 0.236E+01 -.243E+01 -.160E+01 -.178E-03 0.175E-03 -.114E-03 -.420E+02 -.876E+02 -.538E+02 0.404E+02 0.873E+02 0.563E+02 0.150E+01 0.338E+00 -.257E+01 -.121E-03 -.719E-04 0.884E-05 -.204E+03 0.105E+03 0.537E+02 0.206E+03 -.107E+03 -.552E+02 -.228E+01 0.220E+01 0.168E+01 0.206E-03 0.390E-03 -.256E-03 0.492E+02 0.991E+02 0.864E+02 -.512E+02 -.997E+02 -.884E+02 0.228E+01 0.770E+00 0.206E+01 -.752E-03 0.416E-03 -.705E-04 0.725E+02 0.114E+03 -.999E+02 -.738E+02 -.114E+03 0.102E+03 0.123E+01 -.277E-01 -.175E+01 -.758E-03 -.325E-05 -.438E-03 -.802E+02 -.535E+02 0.267E+03 0.116E+03 0.479E+02 -.278E+03 -.355E+02 0.560E+01 0.113E+02 0.409E-03 -.111E-03 0.247E-03 0.876E+02 -.649E+02 -.111E+03 -.962E+02 0.631E+02 0.130E+03 0.817E+01 0.161E+01 -.183E+02 0.963E-03 -.277E-03 0.442E-03 0.667E+02 -.116E+03 0.243E+03 -.326E+02 0.108E+03 -.242E+03 -.341E+02 0.812E+01 -.132E+01 0.242E-03 -.189E-03 0.211E-04 0.238E+03 -.228E+03 -.561E+02 -.222E+03 0.262E+03 0.486E+02 -.155E+02 -.338E+02 0.746E+01 0.216E-03 -.177E-03 0.201E-03 0.138E+01 0.892E+01 0.276E+03 -.237E+02 -.350E+02 -.289E+03 0.225E+02 0.261E+02 0.135E+02 -.342E-03 0.126E-03 -.326E-03 -.227E+03 0.497E+02 -.705E+02 0.234E+03 -.487E+02 0.838E+02 -.716E+01 -.123E+01 -.133E+02 0.443E-04 0.671E-03 -.294E-03 -.827E+02 -.112E+03 0.253E+03 0.720E+02 0.788E+02 -.257E+03 0.108E+02 0.330E+02 0.478E+01 -.141E-03 -.111E-03 -.181E-03 -.304E+03 -.182E+03 -.173E+02 0.330E+03 0.170E+03 -.870E+01 -.258E+02 0.113E+02 0.257E+02 -.222E-03 -.191E-03 0.548E-05 -.311E+01 0.632E+02 -.164E+02 0.232E+01 -.651E+02 0.176E+02 0.551E+00 0.176E+01 -.110E+01 0.621E-05 0.289E-03 0.371E-03 0.944E+02 0.409E+02 -.205E+03 -.928E+02 -.562E+02 0.208E+03 -.138E+01 0.154E+02 -.325E+01 0.979E-04 -.733E-05 -.421E-03 -.831E+01 -.132E+03 0.996E+02 -.617E+01 0.133E+03 -.112E+03 0.143E+02 -.266E+00 0.122E+02 -.104E-02 -.302E-03 -.177E-03 -.414E+02 0.126E+03 0.555E+01 0.403E+02 -.126E+03 -.581E+01 0.107E+01 0.318E+00 -.218E+00 -.435E-03 0.550E-03 -.212E-03 -.712E+02 0.808E+02 -.212E+03 0.587E+02 -.857E+02 0.218E+03 0.132E+02 0.552E+01 -.527E+01 0.864E-04 0.228E-03 -.520E-04 -.721E+02 0.181E+03 0.995E+02 0.579E+02 -.181E+03 -.105E+03 0.136E+02 0.716E+00 0.572E+01 0.944E-04 -.416E-04 -.390E-04 0.445E+02 0.272E+02 -.724E+02 -.461E+02 -.299E+02 0.767E+02 0.160E+01 0.265E+01 -.426E+01 0.637E-04 0.912E-05 0.302E-04 0.935E+01 -.744E+02 -.421E+02 -.815E+01 0.793E+02 0.438E+02 -.119E+01 -.486E+01 -.176E+01 0.560E-04 -.544E-04 0.357E-04 0.455E+02 -.504E+02 0.772E+02 -.516E+02 0.542E+02 -.811E+02 0.606E+01 -.377E+01 0.389E+01 0.763E-04 -.312E-04 0.171E-04 0.275E+02 0.635E+02 -.495E+02 -.282E+02 -.659E+02 0.543E+02 0.770E+00 0.233E+01 -.480E+01 0.788E-04 0.450E-04 0.126E-04 -.354E+02 0.606E+02 0.337E+02 0.400E+02 -.626E+02 -.357E+02 -.464E+01 0.193E+01 0.199E+01 0.431E-04 0.416E-04 0.514E-04 0.500E+02 0.582E+02 0.413E+02 -.538E+02 -.599E+02 -.446E+02 0.384E+01 0.165E+01 0.329E+01 0.764E-04 0.138E-04 0.259E-04 0.722E+02 0.141E+02 0.470E+02 -.761E+02 -.135E+02 -.507E+02 0.388E+01 -.587E+00 0.366E+01 0.282E-05 0.109E-04 -.329E-04 0.572E+02 0.402E+02 -.476E+02 -.595E+02 -.420E+02 0.521E+02 0.229E+01 0.173E+01 -.451E+01 0.125E-04 0.187E-05 0.696E-04 0.388E+01 0.682E+02 0.276E+02 -.671E+00 -.722E+02 -.293E+02 -.319E+01 0.400E+01 0.173E+01 0.682E-04 -.214E-04 -.149E-04 0.655E+02 -.599E+02 0.923E+02 -.700E+02 0.637E+02 -.977E+02 0.460E+01 -.391E+01 0.553E+01 0.209E-04 -.117E-04 -.410E-04 0.113E+03 0.259E+01 -.447E+02 -.120E+03 -.460E+01 0.479E+02 0.726E+01 0.205E+01 -.328E+01 0.133E-04 -.194E-04 0.507E-04 -.865E+01 -.354E+02 0.497E+02 0.961E+01 0.363E+02 -.526E+02 -.108E+01 -.895E+00 0.289E+01 0.661E-04 -.995E-04 0.146E-03 0.859E+01 -.627E+02 -.292E+02 -.855E+01 0.650E+02 0.310E+02 -.114E-01 -.237E+01 -.190E+01 0.594E-04 -.178E-03 -.927E-05 -.150E+02 0.348E+02 -.100E+02 0.169E+02 -.367E+02 0.118E+02 -.181E+01 0.172E+01 -.176E+01 -.272E-03 0.118E-03 -.743E-04 -.626E+01 0.296E+02 0.542E+02 0.631E+01 -.307E+02 -.570E+02 -.146E+00 0.119E+01 0.280E+01 -.111E-03 0.108E-03 0.138E-03 0.269E+02 0.605E+02 -.323E+01 -.289E+02 -.626E+02 0.205E+01 0.195E+01 0.210E+01 0.116E+01 0.764E-04 0.187E-03 0.411E-04 -.168E+02 0.429E+02 -.323E+02 0.193E+02 -.442E+02 0.335E+02 -.248E+01 0.141E+01 -.125E+01 -.164E-03 0.180E-03 -.111E-03 0.866E+02 -.192E+02 -.270E+02 -.937E+02 0.215E+02 0.259E+02 0.684E+01 -.228E+01 0.110E+01 0.391E-03 -.111E-03 0.413E-05 -.181E+02 -.438E+02 -.788E+02 0.214E+02 0.480E+02 0.834E+02 -.328E+01 -.425E+01 -.471E+01 -.169E-03 -.211E-03 -.321E-03 -.572E+02 -.329E+02 0.517E+02 0.646E+02 0.348E+02 -.553E+02 -.673E+01 -.161E+01 0.310E+01 -.195E-03 -.438E-04 0.263E-05 0.110E+02 -.684E+02 -.544E+02 -.120E+02 0.726E+02 0.605E+02 0.106E+01 -.403E+01 -.594E+01 -.137E-03 -.126E-03 -.741E-04 -.222E+02 -.114E+02 -.849E+02 0.216E+02 0.116E+02 0.902E+02 0.750E+00 -.116E+00 -.520E+01 -.345E-04 0.398E-04 0.337E-04 -.956E+02 0.132E+02 -.741E+01 0.100E+03 -.146E+02 0.665E+01 -.505E+01 0.139E+01 0.692E+00 -.742E-05 0.172E-04 -.220E-04 -.379E+02 -.587E+02 0.816E+02 0.412E+02 0.650E+02 -.852E+02 -.333E+01 -.636E+01 0.370E+01 -.345E-04 0.197E-04 -.672E-04 0.656E+01 -.131E+02 -.847E+02 -.611E+01 0.130E+02 0.903E+02 -.451E+00 0.588E-01 -.542E+01 -.920E-04 0.664E-04 0.178E-04 0.406E+02 0.309E+02 -.617E+01 -.435E+02 -.352E+02 0.477E+01 0.265E+01 0.443E+01 0.157E+01 -.152E-03 0.647E-04 -.474E-04 0.471E+02 -.602E+02 -.708E+01 -.503E+02 0.648E+02 0.555E+01 0.301E+01 -.438E+01 0.147E+01 -.108E-03 0.109E-04 -.185E-04 0.119E+02 -.818E+02 0.140E+02 -.121E+02 0.867E+02 -.162E+02 0.232E+00 -.492E+01 0.211E+01 -.339E-04 -.314E-04 0.906E-05 0.439E+01 -.361E+02 -.731E+02 -.417E+01 0.367E+02 0.785E+02 -.195E+00 -.617E+00 -.533E+01 -.309E-04 -.236E-04 0.775E-04 0.621E+02 -.147E+02 0.289E-01 -.667E+02 0.124E+02 -.113E+01 0.475E+01 0.229E+01 0.108E+01 -.684E-04 -.454E-04 0.524E-05 -.337E+02 -.870E+02 0.891E+02 0.356E+02 0.932E+02 -.943E+02 -.189E+01 -.616E+01 0.524E+01 -.112E-04 -.327E-05 -.750E-04 -.372E+02 -.878E+02 -.752E+02 0.375E+02 0.940E+02 0.816E+02 -.328E+00 -.585E+01 -.621E+01 -.226E-04 -.121E-04 0.513E-04 -.463E+02 0.149E+02 0.522E+02 0.470E+02 -.151E+02 -.553E+02 -.681E+00 0.162E+00 0.302E+01 0.594E-04 0.101E-03 -.904E-04 -.716E+02 0.271E+02 -.189E+02 0.740E+02 -.280E+02 0.205E+02 -.241E+01 0.858E+00 -.170E+01 0.120E-03 0.385E-04 -.354E-04 0.362E+02 0.446E+02 -.148E+00 -.388E+02 -.460E+02 0.118E+01 0.263E+01 0.135E+01 -.102E+01 -.251E-03 0.613E-05 -.579E-06 0.550E+01 0.125E+01 0.526E+02 -.603E+01 0.480E+00 -.549E+02 0.515E+00 -.178E+01 0.247E+01 -.155E-03 0.145E-03 -.114E-03 0.357E+02 -.189E+01 -.286E+02 -.381E+02 0.392E+01 0.289E+02 0.236E+01 -.198E+01 -.273E+00 -.252E-03 0.105E-03 -.608E-04 0.172E+02 0.580E+02 -.250E+02 -.183E+02 -.608E+02 0.254E+02 0.109E+01 0.284E+01 -.400E+00 -.159E-03 -.978E-04 -.259E-04 -.275E+02 -.555E+02 -.560E+02 0.285E+02 0.611E+02 0.574E+02 -.113E+01 -.639E+01 -.165E+01 0.511E-04 0.420E-03 0.117E-03 -.758E+02 0.563E+02 -.454E+02 0.808E+02 -.599E+02 0.467E+02 -.547E+01 0.389E+01 -.150E+01 0.323E-03 -.198E-03 0.949E-04 -.711E+02 0.116E+02 0.659E+02 0.770E+02 -.991E+01 -.713E+02 -.539E+01 -.159E+01 0.502E+01 0.224E-03 0.730E-04 -.211E-03 -.340E+02 0.848E+02 -.316E+02 0.358E+02 -.905E+02 0.360E+02 -.184E+01 0.561E+01 -.423E+01 0.685E-04 -.229E-03 0.157E-03 ----------------------------------------------------------------------------------------------- 0.307E+02 -.541E+02 -.337E+02 -.178E-12 0.583E-12 0.227E-12 -.307E+02 0.540E+02 0.337E+02 -.191E-02 0.235E-02 -.580E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.43002 10.54001 4.85459 -0.054250 -0.017143 0.011372 7.98487 7.92442 4.14999 -0.035891 -0.052906 -0.024923 4.08504 9.11073 3.38491 -0.034827 0.013062 -0.001626 19.56200 12.81550 7.32323 -0.046276 0.129260 0.029722 16.73344 11.62355 7.63169 0.010711 -0.256581 -0.090051 17.89868 15.51732 7.31082 0.027735 -0.036936 -0.002472 8.03501 9.78687 4.23546 0.057180 0.043220 0.110259 5.02759 10.70702 3.65104 -0.024616 -0.051775 0.048284 10.74547 10.78436 5.37390 0.110416 0.052036 -0.014801 13.32154 9.45611 5.21482 0.131479 -0.430350 0.081292 11.19917 8.42564 7.24272 0.031671 0.015631 0.017437 18.34119 11.52931 6.71268 -0.113476 0.093259 -0.266346 19.36031 14.54096 6.63612 -0.074080 0.010357 -0.090004 19.13177 8.44469 6.55367 0.090316 -0.049814 0.164218 17.14688 6.42449 5.48819 0.279998 0.183043 0.085970 17.00765 7.33111 8.40840 -0.117426 -0.068560 0.161116 8.41805 10.40391 2.75024 0.077159 -0.024057 0.060718 9.20202 10.24073 5.32176 -0.400631 -0.131078 -0.096658 5.75000 11.24233 2.24096 -0.088587 0.119948 -0.177600 3.96212 11.91195 4.08913 -0.154141 -0.027426 0.034922 17.99880 11.71071 5.09685 0.142761 0.006339 0.021331 18.91793 10.01760 6.98093 0.115107 -0.141461 0.006033 19.19790 14.30556 4.98294 0.072442 -0.031124 0.069073 20.75788 15.42573 6.84269 -0.021955 -0.226252 -0.303073 11.76051 9.48630 5.95556 -0.239489 -0.063848 0.100007 10.33981 9.19344 8.52691 0.169847 0.049870 0.054421 13.74060 11.11442 5.08940 -0.158481 0.017837 0.163208 17.74845 7.42718 6.82693 -0.031330 -0.154864 -0.483979 18.05829 7.70629 9.71241 0.689055 0.570786 0.478628 18.18794 5.16316 4.91060 -0.615184 0.119167 0.419829 6.08678 9.97767 5.73922 -0.016599 -0.014093 0.012452 6.67676 11.55544 5.21017 0.007160 0.022478 -0.007758 7.67428 10.85305 2.30326 -0.087637 0.043676 -0.063308 7.81988 7.45761 5.13262 0.010781 0.022341 -0.000982 8.93248 7.53754 3.74521 0.005316 0.005735 0.015362 7.18123 7.59380 3.47231 0.018131 -0.009054 0.018442 3.28936 9.24189 2.63590 -0.018362 -0.013189 -0.010831 3.61518 8.76818 4.32042 -0.012139 -0.005758 0.002759 4.74251 8.30127 3.03482 0.025122 0.019273 -0.007197 5.18206 11.70107 1.59592 0.115752 -0.087470 0.119383 3.11225 11.64003 4.47370 0.098735 0.045700 -0.049877 11.22821 11.18696 4.02851 -0.118886 0.018690 -0.042961 10.76068 11.95039 6.31507 0.026015 -0.058619 -0.046499 14.20288 8.61088 6.07151 0.090837 -0.117319 0.077829 13.38902 8.87731 3.83197 -0.096333 0.071034 0.045577 10.25485 7.41987 6.68085 -0.016884 -0.021731 -0.015960 12.39784 7.76027 7.83313 -0.008899 0.042247 -0.066421 9.39430 9.52124 8.36786 -0.204129 0.027460 -0.061859 10.81073 9.81104 9.18694 0.044843 -0.074465 -0.066386 14.63547 11.32251 4.69007 0.728640 0.368884 -0.463498 13.60635 11.66759 5.92844 0.057429 0.160138 0.234102 19.39814 12.84903 8.41406 0.120809 0.073467 0.065660 20.61864 12.52701 7.16751 -0.167487 -0.054583 -0.066700 18.41594 12.48686 4.66919 -0.028654 0.000436 0.079192 16.83457 11.61177 8.72223 0.004308 -0.073324 0.111857 16.19306 10.71951 7.30890 -0.221818 0.043742 0.170119 16.14586 12.49387 7.34164 -0.192019 0.269366 -0.057697 17.86449 16.52746 6.87152 0.045377 -0.026772 -0.026789 17.95414 15.63923 8.40343 0.023811 -0.021108 0.034309 16.93241 15.03793 7.08668 0.082707 -0.053965 -0.014107 19.42035 15.04128 4.39112 -0.003107 0.025219 0.029893 20.76733 16.07804 7.54901 0.025588 0.298143 0.278716 19.45239 8.34311 5.10276 0.033323 -0.018086 -0.093347 20.30289 8.01513 7.37545 -0.026207 -0.077704 -0.060829 15.89999 5.78832 5.99462 -0.015971 0.008428 0.007971 16.90756 7.29033 4.29313 -0.007164 -0.047098 0.088873 15.88171 8.29816 8.53303 -0.047120 0.046710 -0.027475 16.49795 5.93716 8.58495 0.041014 0.016124 -0.033169 18.24448 8.69946 9.95545 -0.158525 -0.863696 -0.213393 18.88511 7.12845 9.92409 -0.443082 0.320780 -0.134820 18.91420 5.37819 4.25346 0.461039 0.147584 -0.426006 18.45511 4.38873 5.50748 0.029049 -0.119263 0.099063 ----------------------------------------------------------------------------------- total drift: 0.020214 -0.025320 0.013109 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2577120369 eV energy without entropy= -383.3082132375 energy(sigma->0) = -383.27454577 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.182 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.491 0.013 2.176 5 0.674 1.517 0.017 2.208 6 0.671 1.500 0.017 2.188 7 0.668 0.962 0.333 1.962 8 0.673 0.962 0.320 1.956 9 0.679 0.969 0.274 1.923 10 0.683 0.998 0.246 1.927 11 0.678 0.979 0.234 1.891 12 0.667 0.968 0.340 1.975 13 0.671 0.952 0.314 1.938 14 0.673 0.964 0.275 1.912 15 0.678 0.969 0.227 1.874 16 0.680 0.985 0.242 1.908 17 1.244 2.951 0.010 4.205 18 1.237 2.973 0.005 4.216 19 1.242 2.951 0.010 4.203 20 1.245 2.942 0.010 4.198 21 1.243 2.947 0.010 4.201 22 1.234 2.981 0.005 4.220 23 1.241 2.952 0.010 4.203 24 1.245 2.949 0.011 4.204 25 0.973 2.202 0.006 3.181 26 0.964 2.235 0.014 3.213 27 0.972 2.243 0.015 3.231 28 0.974 2.190 0.006 3.170 29 0.961 2.223 0.013 3.197 30 0.964 2.241 0.014 3.219 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 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 0.162 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 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.165 0.004 0.000 0.170 51 0.162 0.004 0.000 0.167 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.163 57 0.164 0.002 0.000 0.167 58 0.161 0.002 0.000 0.163 59 0.162 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 0.157 0.006 0.000 0.164 63 0.153 0.001 0.000 0.153 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 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.155 0.004 0.000 0.159 70 0.158 0.004 0.000 0.162 71 0.165 0.004 0.000 0.169 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.81 3.05 91.98 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): 728.767 User time (sec): 655.563 System time (sec): 73.205 Elapsed time (sec): 728.143 Maximum memory used (kb): 1304764. Average memory used (kb): N/A Minor page faults: 380861 Major page faults: 0 Voluntary context switches: 11918