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 03:24:57 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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.641 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.548 0.584 0.488- 56 1.10 55 1.10 57 1.11 12 1.85 6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.473 0.366- 45 1.50 44 1.51 27 1.73 25 1.74 11 0.381 0.420 0.495- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.602 0.578 0.432- 22 1.64 21 1.66 5 1.85 4 1.86 13 0.637 0.727 0.431- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.596 0.585 0.322- 54 0.98 12 1.66 22 0.620 0.501 0.453- 12 1.64 14 1.65 23 0.632 0.716 0.321- 61 0.97 13 1.68 24 0.684 0.769 0.447- 62 0.97 13 1.66 25 0.400 0.474 0.412- 10 1.74 9 1.75 11 1.76 26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73 27 0.469 0.556 0.363- 51 1.02 50 1.02 10 1.73 28 0.584 0.371 0.444- 14 1.73 16 1.76 15 1.76 29 0.595 0.387 0.636- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.317- 72 1.02 71 1.02 15 1.73 31 0.210 0.497 0.395- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.166- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.376 0.261- 2 1.10 36 0.246 0.378 0.243- 2 1.10 37 0.117 0.461 0.187- 3 1.10 38 0.128 0.437 0.300- 3 1.10 39 0.165 0.415 0.214- 3 1.10 40 0.181 0.583 0.118- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.366 0.597 0.431- 9 1.49 44 0.480 0.423 0.422- 10 1.51 45 0.457 0.452 0.270- 10 1.50 46 0.349 0.371 0.455- 11 1.49 47 0.421 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.497 0.566 0.328- 27 1.02 51 0.471 0.577 0.424- 27 1.02 52 0.635 0.641 0.549- 4 1.10 53 0.675 0.622 0.464- 4 1.10 54 0.609 0.626 0.298- 21 0.98 55 0.546 0.575 0.560- 5 1.10 56 0.532 0.541 0.456- 5 1.10 57 0.530 0.631 0.470- 5 1.11 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.549- 6 1.10 60 0.557 0.753 0.461- 6 1.10 61 0.640 0.753 0.283- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.641 0.419 0.328- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.275- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.542 0.299 0.561- 16 1.49 69 0.601 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.624 0.271 0.273- 30 1.02 72 0.609 0.222 0.358- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.221300660 0.525746670 0.336087990 0.273266090 0.395541640 0.287295590 0.143067200 0.454526640 0.237334590 0.641252260 0.641322280 0.476619460 0.547832320 0.583995740 0.487927820 0.589005100 0.777106020 0.476386460 0.275214440 0.488748900 0.294269340 0.174666630 0.534218990 0.255097000 0.366361110 0.538161330 0.369926030 0.453570540 0.472539700 0.366296500 0.380646650 0.420202840 0.495452260 0.602354380 0.577575320 0.431661870 0.636853300 0.727266890 0.431464290 0.629859870 0.423053790 0.424942240 0.564796050 0.322068000 0.354599950 0.559709190 0.367950310 0.549759120 0.287774520 0.521637260 0.196340050 0.314902840 0.509355760 0.365289570 0.199134620 0.560287230 0.160887760 0.139258330 0.595228290 0.282140890 0.596181640 0.584991900 0.321813320 0.619857140 0.501303290 0.452714020 0.632396760 0.715837020 0.321144850 0.684297230 0.768575620 0.447207110 0.400246530 0.474157620 0.411699930 0.351718230 0.458623170 0.580841070 0.468927440 0.555714170 0.363022300 0.584390680 0.371488100 0.443503380 0.595137400 0.386802960 0.636308860 0.599766990 0.259273790 0.317041780 0.209686840 0.497136540 0.394542640 0.229180170 0.576570750 0.360193190 0.262296580 0.541961140 0.165632460 0.268086980 0.372505300 0.353111270 0.304978420 0.376464310 0.260525680 0.246482780 0.378495910 0.242565180 0.116544660 0.460754090 0.187287100 0.127514900 0.436828320 0.299533900 0.165435170 0.414663220 0.213743130 0.180548820 0.583194870 0.117594660 0.110854370 0.582849950 0.308184700 0.382815200 0.557821280 0.280198600 0.365643890 0.596810890 0.431498090 0.479739280 0.423467580 0.421790240 0.457381630 0.452332730 0.270019370 0.349431490 0.371313810 0.454708740 0.420574410 0.386626170 0.533905360 0.320210980 0.475193490 0.569216800 0.367868810 0.489179690 0.624400330 0.497372380 0.566329900 0.328169790 0.471082880 0.577211750 0.424306430 0.634991410 0.641477070 0.549111190 0.675096460 0.622327870 0.464473770 0.608908180 0.626492600 0.297508000 0.546188300 0.575460320 0.560357250 0.531527880 0.541039630 0.456237070 0.529917910 0.630881210 0.469859080 0.588234140 0.827535780 0.447011190 0.591023850 0.782725560 0.549327780 0.556886100 0.753090870 0.461254820 0.640222570 0.753290500 0.283188780 0.684529800 0.803332820 0.492015450 0.641250560 0.418585790 0.328326400 0.669028670 0.403251750 0.480047030 0.523107990 0.290232530 0.387650350 0.556659550 0.365084280 0.275350020 0.522770220 0.417523080 0.557242580 0.542497300 0.298601970 0.561486780 0.601441450 0.435469330 0.651725030 0.622137570 0.357670630 0.650006960 0.624428450 0.270584440 0.273063530 0.609352700 0.221631970 0.358362010 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) 0.22130066 0.52574667 0.33608799 0.27326609 0.39554164 0.28729559 0.14306720 0.45452664 0.23733459 0.64125226 0.64132228 0.47661946 0.54783232 0.58399574 0.48792782 0.58900510 0.77710602 0.47638646 0.27521444 0.48874890 0.29426934 0.17466663 0.53421899 0.25509700 0.36636111 0.53816133 0.36992603 0.45357054 0.47253970 0.36629650 0.38064665 0.42020284 0.49545226 0.60235438 0.57757532 0.43166187 0.63685330 0.72726689 0.43146429 0.62985987 0.42305379 0.42494224 0.56479605 0.32206800 0.35459995 0.55970919 0.36795031 0.54975912 0.28777452 0.52163726 0.19634005 0.31490284 0.50935576 0.36528957 0.19913462 0.56028723 0.16088776 0.13925833 0.59522829 0.28214089 0.59618164 0.58499190 0.32181332 0.61985714 0.50130329 0.45271402 0.63239676 0.71583702 0.32114485 0.68429723 0.76857562 0.44720711 0.40024653 0.47415762 0.41169993 0.35171823 0.45862317 0.58084107 0.46892744 0.55571417 0.36302230 0.58439068 0.37148810 0.44350338 0.59513740 0.38680296 0.63630886 0.59976699 0.25927379 0.31704178 0.20968684 0.49713654 0.39454264 0.22918017 0.57657075 0.36019319 0.26229658 0.54196114 0.16563246 0.26808698 0.37250530 0.35311127 0.30497842 0.37646431 0.26052568 0.24648278 0.37849591 0.24256518 0.11654466 0.46075409 0.18728710 0.12751490 0.43682832 0.29953390 0.16543517 0.41466322 0.21374313 0.18054882 0.58319487 0.11759466 0.11085437 0.58284995 0.30818470 0.38281520 0.55782128 0.28019860 0.36564389 0.59681089 0.43149809 0.47973928 0.42346758 0.42179024 0.45738163 0.45233273 0.27001937 0.34943149 0.37131381 0.45470874 0.42057441 0.38662617 0.53390536 0.32021098 0.47519349 0.56921680 0.36786881 0.48917969 0.62440033 0.49737238 0.56632990 0.32816979 0.47108288 0.57721175 0.42430643 0.63499141 0.64147707 0.54911119 0.67509646 0.62232787 0.46447377 0.60890818 0.62649260 0.29750800 0.54618830 0.57546032 0.56035725 0.53152788 0.54103963 0.45623707 0.52991791 0.63088121 0.46985908 0.58823414 0.82753578 0.44701119 0.59102385 0.78272556 0.54932778 0.55688610 0.75309087 0.46125482 0.64022257 0.75329050 0.28318878 0.68452980 0.80333282 0.49201545 0.64125056 0.41858579 0.32832640 0.66902867 0.40325175 0.48004703 0.52310799 0.29023253 0.38765035 0.55665955 0.36508428 0.27535002 0.52277022 0.41752308 0.55724258 0.54249730 0.29860197 0.56148678 0.60144145 0.43546933 0.65172503 0.62213757 0.35767063 0.65000696 0.62442845 0.27058444 0.27306353 0.60935270 0.22163197 0.35836201 position of ions in cartesian coordinates (Angst): 6.63901980 10.51493340 5.04131985 8.19798270 7.91083280 4.30943385 4.29201600 9.09053280 3.56001885 19.23756780 12.82644560 7.14929190 16.43496960 11.67991480 7.31891730 17.67015300 15.54212040 7.14579690 8.25643320 9.77497800 4.41404010 5.23999890 10.68437980 3.82645500 10.99083330 10.76322660 5.54889045 13.60711620 9.45079400 5.49444750 11.41939950 8.40405680 7.43178390 18.07063140 11.55150640 6.47492805 19.10559900 14.54533780 6.47196435 18.89579610 8.46107580 6.37413360 16.94388150 6.44136000 5.31899925 16.79127570 7.35900620 8.24638680 8.63323560 10.43274520 2.94510075 9.44708520 10.18711520 5.47934355 5.97403860 11.20574460 2.41331640 4.17774990 11.90456580 4.23211335 17.88544920 11.69983800 4.82719980 18.59571420 10.02606580 6.79071030 18.97190280 14.31674040 4.81717275 20.52891690 15.37151240 6.70810665 12.00739590 9.48315240 6.17549895 10.55154690 9.17246340 8.71261605 14.06782320 11.11428340 5.44533450 17.53172040 7.42976200 6.65255070 17.85412200 7.73605920 9.54463290 17.99300970 5.18547580 4.75562670 6.29060520 9.94273080 5.91813960 6.87540510 11.53141500 5.40289785 7.86889740 10.83922280 2.48448690 8.04260940 7.45010600 5.29666905 9.14935260 7.52928620 3.90788520 7.39448340 7.56991820 3.63847770 3.49633980 9.21508180 2.80930650 3.82544700 8.73656640 4.49300850 4.96305510 8.29326440 3.20614695 5.41646460 11.66389740 1.76391990 3.32563110 11.65699900 4.62277050 11.48445600 11.15642560 4.20297900 10.96931670 11.93621780 6.47247135 14.39217840 8.46935160 6.32685360 13.72144890 9.04665460 4.05029055 10.48294470 7.42627620 6.82063110 12.61723230 7.73252340 8.00858040 9.60632940 9.50386980 8.53825200 11.03606430 9.78359380 9.36600495 14.92117140 11.32659800 4.92254685 14.13248640 11.54423500 6.36459645 19.04974230 12.82954140 8.23666785 20.25289380 12.44655740 6.96710655 18.26724540 12.52985200 4.46262000 16.38564900 11.50920640 8.40535875 15.94583640 10.82079260 6.84355605 15.89753730 12.61762420 7.04788620 17.64702420 16.55071560 6.70516785 17.73071550 15.65451120 8.23991670 16.70658300 15.06181740 6.91882230 19.20667710 15.06581000 4.24783170 20.53589400 16.06665640 7.38023175 19.23751680 8.37171580 4.92489600 20.07086010 8.06503500 7.20070545 15.69323970 5.80465060 5.81475525 16.69978650 7.30168560 4.13025030 15.68310660 8.35046160 8.35863870 16.27491900 5.97203940 8.42230170 18.04324350 8.70938660 9.77587545 18.66412710 7.15341260 9.75010440 18.73285350 5.41168880 4.09595295 18.28058100 4.43263940 5.37543015 -------------------------------------------------------------------------------------------------------- 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 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. 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 2395 Maximum index for augmentation-charges 1431 (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) : 0.1451085E+04 (-0.4424674E+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 = 15321.54923146 -Hartree energ DENC = -20836.71362779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.46666505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01968429 eigenvalues EBANDS = -1104.04707919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.08545743 eV energy without entropy = 1451.10514172 energy(sigma->0) = 1451.09201886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222025E+04 (-0.1146541E+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 = 15321.54923146 -Hartree energ DENC = -20836.71362779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.46666505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05203890 eigenvalues EBANDS = -2326.14341551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.06084430 eV energy without entropy = 229.00880540 energy(sigma->0) = 229.04349800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5895887E+03 (-0.5860182E+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 = 15321.54923146 -Hartree energ DENC = -20836.71362779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.46666505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02701241 eigenvalues EBANDS = -2915.70710775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.52787442 eV energy without entropy = -360.55488684 energy(sigma->0) = -360.53687856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7220250E+02 (-0.7191697E+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 = 15321.54923146 -Hartree energ DENC = -20836.71362779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.46666505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03529791 eigenvalues EBANDS = -2987.91789470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.73037588 eV energy without entropy = -432.76567379 energy(sigma->0) = -432.74214185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1647636E+01 (-0.1644914E+01) number of electron 184.0000058 magnetization augmentation part 8.2743915 magnetization Broyden mixing: rms(total) = 0.42628E+01 rms(broyden)= 0.42604E+01 rms(prec ) = 0.44223E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -20836.71362779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.46666505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03570071 eigenvalues EBANDS = -2989.56593359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.37801197 eV energy without entropy = -434.41371268 energy(sigma->0) = -434.38991221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4573175E+02 (-0.1475556E+02) number of electron 184.0000049 magnetization augmentation part 6.3827653 magnetization Broyden mixing: rms(total) = 0.20814E+01 rms(broyden)= 0.20806E+01 rms(prec ) = 0.21194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 1.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21264.40538122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.65882126 PAW double counting = 10138.38414207 -9992.89009413 entropy T*S EENTRO = 0.03708729 eigenvalues EBANDS = -2536.22177652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.64626419 eV energy without entropy = -388.68335148 energy(sigma->0) = -388.65862662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3438085E+01 (-0.1304210E+01) number of electron 184.0000049 magnetization augmentation part 6.0936736 magnetization Broyden mixing: rms(total) = 0.10393E+01 rms(broyden)= 0.10391E+01 rms(prec ) = 0.10642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21407.35574217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.80548338 PAW double counting = 15062.66434104 -14917.89729194 entropy T*S EENTRO = 0.01998408 eigenvalues EBANDS = -2397.23589018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.20817874 eV energy without entropy = -385.22816281 energy(sigma->0) = -385.21484010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1463633E+01 (-0.1840947E+00) number of electron 184.0000049 magnetization augmentation part 6.1866631 magnetization Broyden mixing: rms(total) = 0.43108E+00 rms(broyden)= 0.43102E+00 rms(prec ) = 0.45092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.2604 1.0717 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21481.68356923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.77257786 PAW double counting = 17307.82388426 -17163.27174490 entropy T*S EENTRO = 0.05121826 eigenvalues EBANDS = -2325.22784878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.74454547 eV energy without entropy = -383.79576374 energy(sigma->0) = -383.76161823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5218211E+00 (-0.1564978E+00) number of electron 184.0000049 magnetization augmentation part 6.1634307 magnetization Broyden mixing: rms(total) = 0.11396E+00 rms(broyden)= 0.11379E+00 rms(prec ) = 0.13417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 2.3336 1.0699 1.0699 0.7990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21564.97612416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81995033 PAW double counting = 18966.44420402 -18822.18915073 entropy T*S EENTRO = 0.03087409 eigenvalues EBANDS = -2245.14341500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22272440 eV energy without entropy = -383.25359849 energy(sigma->0) = -383.23301576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7376501E-01 (-0.1713900E-01) number of electron 184.0000048 magnetization augmentation part 6.1527293 magnetization Broyden mixing: rms(total) = 0.92097E-01 rms(broyden)= 0.92044E-01 rms(prec ) = 0.10828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 2.2980 1.1568 0.9158 0.8391 0.8391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21585.24801398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42434100 PAW double counting = 19085.42051349 -18941.15337090 entropy T*S EENTRO = 0.04201337 eigenvalues EBANDS = -2225.42537944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14895939 eV energy without entropy = -383.19097276 energy(sigma->0) = -383.16296385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3339213E-01 (-0.7624420E-02) number of electron 184.0000048 magnetization augmentation part 6.1480318 magnetization Broyden mixing: rms(total) = 0.79168E-01 rms(broyden)= 0.79082E-01 rms(prec ) = 0.96676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 2.2534 1.3110 1.0925 1.0925 0.9211 0.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21595.20267927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57062187 PAW double counting = 19070.77406349 -18926.46416288 entropy T*S EENTRO = 0.05621044 eigenvalues EBANDS = -2215.64055797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11556726 eV energy without entropy = -383.17177770 energy(sigma->0) = -383.13430407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.4935320E-02 (-0.2438199E-01) number of electron 184.0000048 magnetization augmentation part 6.1479214 magnetization Broyden mixing: rms(total) = 0.10682E+00 rms(broyden)= 0.10655E+00 rms(prec ) = 0.12184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 2.0180 2.0180 1.0713 1.0713 0.6848 0.6848 0.4187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21607.41235912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75957900 PAW double counting = 19058.73858858 -18914.38444525 entropy T*S EENTRO = 0.05011436 eigenvalues EBANDS = -2203.65304655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11063194 eV energy without entropy = -383.16074630 energy(sigma->0) = -383.12733673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3276370E-01 (-0.4757710E-02) number of electron 184.0000048 magnetization augmentation part 6.1495047 magnetization Broyden mixing: rms(total) = 0.41289E-01 rms(broyden)= 0.41080E-01 rms(prec ) = 0.53855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 2.3149 2.3149 1.1073 1.1073 0.8266 0.6121 0.5062 0.5062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21618.77429243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94568611 PAW double counting = 19050.68226679 -18906.29877229 entropy T*S EENTRO = 0.05182333 eigenvalues EBANDS = -2192.47551682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07786824 eV energy without entropy = -383.12969158 energy(sigma->0) = -383.09514269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3276088E-02 (-0.7513389E-02) number of electron 184.0000048 magnetization augmentation part 6.1436435 magnetization Broyden mixing: rms(total) = 0.68982E-01 rms(broyden)= 0.68891E-01 rms(prec ) = 0.80059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 2.6225 2.6225 1.1221 1.1221 0.9712 0.7687 0.7687 0.4350 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21633.63787074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19382045 PAW double counting = 19047.28129387 -18902.86957319 entropy T*S EENTRO = 0.05120852 eigenvalues EBANDS = -2177.88440811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07459216 eV energy without entropy = -383.12580068 energy(sigma->0) = -383.09166166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.6594844E-02 (-0.5220991E-02) number of electron 184.0000048 magnetization augmentation part 6.1426347 magnetization Broyden mixing: rms(total) = 0.30731E-01 rms(broyden)= 0.30483E-01 rms(prec ) = 0.37331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 2.7340 2.7196 1.1245 1.1245 0.8831 0.8831 0.9442 0.5200 0.5200 0.4257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21648.09603403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39435695 PAW double counting = 19030.47525085 -18886.04157341 entropy T*S EENTRO = 0.05174722 eigenvalues EBANDS = -2163.64268195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06799731 eV energy without entropy = -383.11974454 energy(sigma->0) = -383.08524639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4696361E-02 (-0.8384576E-03) number of electron 184.0000048 magnetization augmentation part 6.1421488 magnetization Broyden mixing: rms(total) = 0.14449E-01 rms(broyden)= 0.14403E-01 rms(prec ) = 0.20898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 3.2920 2.5305 0.9876 0.9876 1.2050 1.2050 1.1580 0.8040 0.5395 0.5395 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21654.41376777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45572622 PAW double counting = 19021.52487427 -18877.08456846 entropy T*S EENTRO = 0.05106728 eigenvalues EBANDS = -2157.39696227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07269367 eV energy without entropy = -383.12376096 energy(sigma->0) = -383.08971610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1086741E-01 (-0.3476961E-03) number of electron 184.0000048 magnetization augmentation part 6.1419118 magnetization Broyden mixing: rms(total) = 0.11850E-01 rms(broyden)= 0.11841E-01 rms(prec ) = 0.15983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 3.9064 2.4926 1.6840 1.1816 1.1816 0.9408 0.9408 0.8722 0.8722 0.5418 0.5418 0.4235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21664.40585404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53357337 PAW double counting = 19003.77345253 -18859.32320953 entropy T*S EENTRO = 0.05082901 eigenvalues EBANDS = -2147.50328947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08356108 eV energy without entropy = -383.13439009 energy(sigma->0) = -383.10050408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8727043E-02 (-0.2162520E-03) number of electron 184.0000048 magnetization augmentation part 6.1417269 magnetization Broyden mixing: rms(total) = 0.12557E-01 rms(broyden)= 0.12552E-01 rms(prec ) = 0.14963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 4.5445 2.4961 2.1703 0.9459 0.9459 1.1170 1.1170 1.0449 0.8166 0.8166 0.5364 0.5364 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21671.18003747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57761284 PAW double counting = 18994.08452856 -18849.63069369 entropy T*S EENTRO = 0.05115942 eigenvalues EBANDS = -2140.78579483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09228812 eV energy without entropy = -383.14344754 energy(sigma->0) = -383.10934126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7123420E-02 (-0.2660504E-03) number of electron 184.0000048 magnetization augmentation part 6.1419749 magnetization Broyden mixing: rms(total) = 0.99485E-02 rms(broyden)= 0.98884E-02 rms(prec ) = 0.11431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 5.2390 2.4562 2.4562 1.0063 1.0063 1.1603 1.0740 1.0740 0.9318 0.9318 0.5349 0.5349 0.4185 0.5031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21675.02278512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59398377 PAW double counting = 18991.48334033 -18847.02956989 entropy T*S EENTRO = 0.05174061 eigenvalues EBANDS = -2136.96705829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09941154 eV energy without entropy = -383.15115215 energy(sigma->0) = -383.11665841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6199763E-02 (-0.6829193E-04) number of electron 184.0000048 magnetization augmentation part 6.1416786 magnetization Broyden mixing: rms(total) = 0.10990E-01 rms(broyden)= 0.10984E-01 rms(prec ) = 0.12299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 5.5156 2.5529 2.5529 1.1904 1.1904 1.1905 0.9206 0.9206 1.0261 1.0261 0.6860 0.6860 0.5397 0.5397 0.4198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21677.30787307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59873683 PAW double counting = 18993.78557761 -18849.33211659 entropy T*S EENTRO = 0.05197311 eigenvalues EBANDS = -2134.69284624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10561130 eV energy without entropy = -383.15758442 energy(sigma->0) = -383.12293568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4993476E-02 (-0.5458863E-04) number of electron 184.0000048 magnetization augmentation part 6.1415943 magnetization Broyden mixing: rms(total) = 0.36515E-02 rms(broyden)= 0.36224E-02 rms(prec ) = 0.43647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 6.3982 2.9236 2.5149 1.6221 1.2615 1.2615 0.9707 0.9707 0.9515 0.9515 0.9383 0.5374 0.5374 0.4199 0.6769 0.6075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21678.33434316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59572653 PAW double counting = 18999.75832259 -18855.30487750 entropy T*S EENTRO = 0.05139158 eigenvalues EBANDS = -2133.66776186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11060478 eV energy without entropy = -383.16199636 energy(sigma->0) = -383.12773531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4893483E-02 (-0.4387077E-04) number of electron 184.0000048 magnetization augmentation part 6.1414369 magnetization Broyden mixing: rms(total) = 0.44475E-02 rms(broyden)= 0.44295E-02 rms(prec ) = 0.49835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 6.8728 3.1231 2.3913 1.5881 1.5881 1.1281 1.0722 1.0722 0.9054 0.9054 0.8595 0.8595 0.7667 0.5377 0.5377 0.4197 0.5692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.30494156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58846488 PAW double counting = 19003.11584436 -18858.66192154 entropy T*S EENTRO = 0.05133881 eigenvalues EBANDS = -2132.69522027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11549826 eV energy without entropy = -383.16683708 energy(sigma->0) = -383.13261120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1741839E-02 (-0.1046233E-04) number of electron 184.0000048 magnetization augmentation part 6.1414937 magnetization Broyden mixing: rms(total) = 0.19165E-02 rms(broyden)= 0.19121E-02 rms(prec ) = 0.22168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 7.0958 3.3004 2.2737 1.8113 1.8113 0.9099 0.9099 1.2047 1.0708 1.0708 0.9125 0.9125 0.8838 0.5375 0.5375 0.4197 0.6495 0.5944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.57910182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58586911 PAW double counting = 19003.37827498 -18858.92400580 entropy T*S EENTRO = 0.05142474 eigenvalues EBANDS = -2132.42063838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11724010 eV energy without entropy = -383.16866484 energy(sigma->0) = -383.13438168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1807132E-02 (-0.8507069E-05) number of electron 184.0000048 magnetization augmentation part 6.1414021 magnetization Broyden mixing: rms(total) = 0.23964E-02 rms(broyden)= 0.23952E-02 rms(prec ) = 0.27151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5728 7.6185 4.0349 2.4674 2.4674 1.4892 1.3646 0.9354 0.9354 1.0797 1.0797 0.8405 0.8405 1.0117 0.8242 0.8242 0.5377 0.5377 0.4197 0.5751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.69444974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58195748 PAW double counting = 19004.02971719 -18859.57533348 entropy T*S EENTRO = 0.05132909 eigenvalues EBANDS = -2132.30320484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11904723 eV energy without entropy = -383.17037632 energy(sigma->0) = -383.13615693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1505284E-02 (-0.1259866E-04) number of electron 184.0000048 magnetization augmentation part 6.1413514 magnetization Broyden mixing: rms(total) = 0.11218E-02 rms(broyden)= 0.11087E-02 rms(prec ) = 0.13025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5478 7.6913 4.2631 2.4583 2.4583 1.4344 1.4344 0.9371 0.9371 1.0703 1.0703 1.0457 0.8894 0.8894 0.8016 0.8016 0.5377 0.5377 0.4197 0.6859 0.5928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.84234838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57974239 PAW double counting = 19004.75724265 -18860.30308596 entropy T*S EENTRO = 0.05151561 eigenvalues EBANDS = -2132.15455587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12055252 eV energy without entropy = -383.17206813 energy(sigma->0) = -383.13772439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2566087E-03 (-0.1073051E-05) number of electron 184.0000048 magnetization augmentation part 6.1412913 magnetization Broyden mixing: rms(total) = 0.71949E-03 rms(broyden)= 0.71916E-03 rms(prec ) = 0.83738E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5947 7.9668 4.4656 2.5509 2.5509 1.7827 1.7827 0.9669 0.9669 1.0597 1.0597 1.0827 1.0827 1.0075 0.7833 0.7833 0.5377 0.5377 0.7588 0.7588 0.4197 0.5838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.86978001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57932481 PAW double counting = 19004.52356022 -18860.06951996 entropy T*S EENTRO = 0.05145490 eigenvalues EBANDS = -2132.12678614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12080913 eV energy without entropy = -383.17226403 energy(sigma->0) = -383.13796076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3959080E-03 (-0.1479180E-05) number of electron 184.0000048 magnetization augmentation part 6.1413263 magnetization Broyden mixing: rms(total) = 0.46759E-03 rms(broyden)= 0.46697E-03 rms(prec ) = 0.54400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6000 8.1361 4.8921 2.4971 2.4971 1.9210 1.9210 0.9529 0.9529 1.0830 1.0830 1.0123 1.0123 1.0361 1.0361 0.7922 0.7922 0.5377 0.5377 0.4197 0.7504 0.7504 0.5858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.91369548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57885600 PAW double counting = 19003.50550622 -18859.05137187 entropy T*S EENTRO = 0.05144811 eigenvalues EBANDS = -2132.08288507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12120503 eV energy without entropy = -383.17265315 energy(sigma->0) = -383.13835441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1647944E-03 (-0.4588410E-06) number of electron 184.0000048 magnetization augmentation part 6.1413426 magnetization Broyden mixing: rms(total) = 0.26603E-03 rms(broyden)= 0.26483E-03 rms(prec ) = 0.31992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6068 8.2197 5.0063 2.4649 2.4649 2.1454 2.1454 1.1491 1.1491 1.1297 1.1297 0.9505 0.9505 0.9781 0.9781 0.8024 0.8024 0.9166 0.5377 0.5377 0.7980 0.4197 0.6927 0.5875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.93976467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57902768 PAW double counting = 19003.59600791 -18859.14195156 entropy T*S EENTRO = 0.05143395 eigenvalues EBANDS = -2132.05706020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12136983 eV energy without entropy = -383.17280378 energy(sigma->0) = -383.13851448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8988750E-04 (-0.2814520E-06) number of electron 184.0000048 magnetization augmentation part 6.1413416 magnetization Broyden mixing: rms(total) = 0.30013E-03 rms(broyden)= 0.29948E-03 rms(prec ) = 0.35339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6562 8.5555 5.6209 3.1619 2.4576 2.0811 2.0811 1.2088 1.2088 1.2632 0.9410 0.9410 1.0798 1.0798 0.9772 0.9772 0.8046 0.8046 0.8458 0.8458 0.5377 0.5377 0.4197 0.7323 0.5858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.95409136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57906900 PAW double counting = 19003.62094617 -18859.16690763 entropy T*S EENTRO = 0.05141663 eigenvalues EBANDS = -2132.04282957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12145972 eV energy without entropy = -383.17287634 energy(sigma->0) = -383.13859859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9129797E-04 (-0.3336682E-06) number of electron 184.0000048 magnetization augmentation part 6.1413335 magnetization Broyden mixing: rms(total) = 0.19622E-03 rms(broyden)= 0.19611E-03 rms(prec ) = 0.22374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6674 8.6104 5.8568 3.2847 2.2797 2.2797 1.9404 1.9404 1.1827 1.1827 0.9416 0.9416 1.1019 1.1019 0.8009 0.8009 1.0447 0.9701 0.9701 0.5377 0.5377 0.8247 0.8247 0.4197 0.7225 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.96819865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57910624 PAW double counting = 19003.42643766 -18858.97236587 entropy T*S EENTRO = 0.05142969 eigenvalues EBANDS = -2132.02889714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12155101 eV energy without entropy = -383.17298071 energy(sigma->0) = -383.13869425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3088548E-04 (-0.1339446E-06) number of electron 184.0000048 magnetization augmentation part 6.1413380 magnetization Broyden mixing: rms(total) = 0.18949E-03 rms(broyden)= 0.18867E-03 rms(prec ) = 0.21320E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7054 8.6855 6.1511 3.6310 2.5413 2.5413 2.1899 1.6934 1.2509 1.2509 1.2107 1.2107 0.9390 0.9390 1.1151 1.1151 0.7985 0.7985 0.9091 0.9091 0.5377 0.5377 0.4197 0.8686 0.7698 0.7396 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.97248596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57907674 PAW double counting = 19003.47607778 -18859.02197455 entropy T*S EENTRO = 0.05144812 eigenvalues EBANDS = -2132.02466110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12158190 eV energy without entropy = -383.17303002 energy(sigma->0) = -383.13873127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3065835E-04 (-0.1659922E-06) number of electron 184.0000048 magnetization augmentation part 6.1413439 magnetization Broyden mixing: rms(total) = 0.11469E-03 rms(broyden)= 0.11421E-03 rms(prec ) = 0.12417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7066 8.6999 6.4305 3.9819 2.5915 2.3649 2.3649 1.5409 1.5409 1.2108 1.2108 0.9388 0.9388 1.1144 1.1144 0.7971 0.7971 1.1069 0.9146 0.9146 1.0280 0.5377 0.5377 0.4197 0.8330 0.8330 0.7282 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.97811791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57897780 PAW double counting = 19003.52448377 -18859.07035240 entropy T*S EENTRO = 0.05143275 eigenvalues EBANDS = -2132.01897363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12161256 eV energy without entropy = -383.17304531 energy(sigma->0) = -383.13875681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5560638E-05 (-0.4118149E-07) number of electron 184.0000048 magnetization augmentation part 6.1413439 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15321.54923146 -Hartree energ DENC = -21679.98227157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57906722 PAW double counting = 19003.50919861 -18859.05510092 entropy T*S EENTRO = 0.05143419 eigenvalues EBANDS = -2132.01488272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12161812 eV energy without entropy = -383.17305231 energy(sigma->0) = -383.13876285 -------------------------------------------------------------------------------------------------------- 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 -57.5432 2 -57.3904 3 -57.9402 4 -57.6414 5 -57.5318 6 -58.0666 7 -93.0147 8 -93.4873 9 -92.9808 10 -92.7255 11 -92.7609 12 -93.1488 13 -93.6037 14 -93.1361 15 -92.8269 16 -92.7633 17 -79.3250 18 -79.6569 19 -80.4024 20 -80.2109 21 -79.5999 22 -79.8100 23 -80.5312 24 -80.3106 25 -71.9367 26 -72.2235 27 -72.1535 28 -71.9373 29 -72.1539 30 -72.3050 31 -41.6682 32 -41.5732 33 -43.3694 34 -41.1859 35 -41.1402 36 -41.2464 37 -41.7370 38 -41.7731 39 -41.7057 40 -44.7191 41 -44.6523 42 -39.6647 43 -39.7164 44 -39.7235 45 -39.6369 46 -39.7342 47 -39.8142 48 -42.9248 49 -42.9388 50 -42.7768 51 -42.9002 52 -41.8328 53 -41.7552 54 -43.5824 55 -41.4385 56 -41.4642 57 -41.4449 58 -41.8590 59 -41.8782 60 -41.8240 61 -44.8576 62 -44.7799 63 -39.9512 64 -39.8332 65 -39.8592 66 -39.8475 67 -39.7086 68 -39.7971 69 -42.8971 70 -42.8923 71 -43.0236 72 -43.0431 E-fermi : -5.1746 XC(G=0): -1.0197 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1016 2.00000 2 -24.9734 2.00000 3 -24.5568 2.00000 4 -24.4147 2.00000 5 -24.1884 2.00000 6 -24.0255 2.00000 7 -23.6638 2.00000 8 -23.4903 2.00000 9 -20.5900 2.00000 10 -20.5016 2.00000 11 -20.3381 2.00000 12 -20.3145 2.00000 13 -19.5445 2.00000 14 -19.4885 2.00000 15 -17.3725 2.00000 16 -17.1964 2.00000 17 -16.8983 2.00000 18 -16.6661 2.00000 19 -16.4569 2.00000 20 -16.2413 2.00000 21 -13.7373 2.00000 22 -13.5573 2.00000 23 -13.4000 2.00000 24 -13.1831 2.00000 25 -12.7806 2.00000 26 -12.7577 2.00000 27 -12.5884 2.00000 28 -12.4767 2.00000 29 -12.2805 2.00000 30 -12.0556 2.00000 31 -11.7235 2.00000 32 -11.5500 2.00000 33 -11.4322 2.00000 34 -11.3478 2.00000 35 -11.3070 2.00000 36 -11.2216 2.00000 37 -10.5709 2.00000 38 -10.5046 2.00000 39 -10.3250 2.00000 40 -10.1504 2.00000 41 -10.0752 2.00000 42 -9.9054 2.00000 43 -9.8906 2.00000 44 -9.7545 2.00000 45 -9.6961 2.00000 46 -9.6598 2.00000 47 -9.5775 2.00000 48 -9.5296 2.00000 49 -9.4740 2.00000 50 -9.3901 2.00000 51 -9.3120 2.00000 52 -9.2349 2.00000 53 -9.1280 2.00000 54 -9.0551 2.00000 55 -9.0378 2.00000 56 -8.8779 2.00000 57 -8.8570 2.00000 58 -8.6745 2.00000 59 -8.6265 2.00000 60 -8.6071 2.00000 61 -8.5032 2.00000 62 -8.3803 2.00000 63 -8.1970 2.00000 64 -8.1671 2.00000 65 -8.1568 2.00000 66 -8.0260 2.00000 67 -7.9141 2.00000 68 -7.8739 2.00000 69 -7.8333 2.00000 70 -7.7560 2.00000 71 -7.5389 2.00000 72 -7.4664 2.00000 73 -7.4425 2.00000 74 -7.3256 2.00000 75 -7.2047 2.00000 76 -7.1377 2.00000 77 -7.0495 2.00000 78 -6.9898 2.00000 79 -6.8953 2.00000 80 -6.8325 2.00000 81 -6.8055 2.00000 82 -6.6799 2.00000 83 -6.6736 2.00000 84 -6.5020 2.00000 85 -6.1060 2.00000 86 -6.0539 2.00000 87 -5.8881 2.00001 88 -5.8262 2.00004 89 -5.4152 2.07076 90 -5.3788 2.05434 91 -5.3405 1.99449 92 -5.3041 1.88036 93 -0.8367 -0.00000 94 -0.7421 -0.00000 95 -0.4033 -0.00000 96 -0.2783 -0.00000 97 -0.1902 -0.00000 98 -0.1066 -0.00000 99 -0.0253 -0.00000 100 0.0167 -0.00000 101 0.1675 0.00000 102 0.2442 0.00000 103 0.2679 0.00000 104 0.3456 0.00000 105 0.3866 0.00000 106 0.4181 0.00000 107 0.5185 0.00000 108 0.5654 0.00000 109 0.5795 0.00000 110 0.6228 0.00000 111 0.6709 0.00000 112 0.6771 0.00000 113 0.7019 0.00000 114 0.7230 0.00000 115 0.7658 0.00000 116 0.7983 0.00000 117 0.8132 0.00000 118 0.8325 0.00000 119 0.8511 0.00000 120 0.8848 0.00000 121 0.9108 0.00000 122 0.9351 0.00000 123 0.9777 0.00000 124 1.0572 0.00000 125 1.0761 0.00000 126 1.0898 0.00000 127 1.1204 0.00000 128 1.1457 0.00000 129 1.1687 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 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.995 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010 -0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003 0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.248 -3.070 0.100 0.200 -0.040 0.015 0.031 -0.007 -3.070 1.328 -0.076 -0.158 0.039 -0.008 -0.017 0.004 0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.006 0.200 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.039 -0.005 0.001 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4788.82231 4662.99659 5869.71762 707.00747 -481.25298 1203.57479 Hartree 6745.44561 6789.80708 8144.73998 618.28996 -411.19485 1167.19172 E(xc) -724.02361 -724.48037 -724.25584 0.18995 -0.29781 -0.04139 Local -13522.98576-13442.39848-15985.25836 -1320.60964 871.92457 -2375.03403 n-local -65.31829 -61.51605 -63.77905 -0.48113 -0.00502 -2.06992 augment 10.82852 10.10121 10.01010 -0.31201 1.39468 0.01966 Kinetic 2748.37330 2742.22227 2724.71520 -1.85722 19.86008 8.32409 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.0951717 -10.5050044 -11.3476210 2.2273710 0.4286685 1.9649294 in kB -1.0850607 -1.8700978 -2.0201001 0.3965159 0.0763114 0.3497962 external PRESSURE = -1.6584195 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 ----------------------------------------------------------------------------------------------- 0.105E+03 -.310E+02 -.107E+03 -.104E+03 0.296E+02 0.103E+03 -.120E+01 0.137E+01 0.327E+01 -.168E-03 -.800E-06 -.274E-04 0.639E+02 0.184E+03 0.283E+02 -.635E+02 -.181E+03 -.280E+02 -.317E+00 -.306E+01 -.268E+00 -.835E-04 -.139E-03 -.139E-03 0.159E+03 0.112E+03 0.251E+02 -.157E+03 -.109E+03 -.248E+02 -.167E+01 -.260E+01 -.250E+00 -.672E-04 0.247E-04 -.105E-04 -.147E+03 -.344E+02 -.103E+03 0.145E+03 0.350E+02 0.100E+03 0.222E+01 -.691E+00 0.255E+01 0.407E-04 -.108E-03 -.247E-04 0.532E+02 -.787E+02 -.119E+03 -.502E+02 0.791E+02 0.118E+03 -.329E+01 -.323E+00 0.325E+00 0.305E-03 -.744E-04 0.710E-04 0.501E+02 -.155E+03 -.624E+02 -.480E+02 0.153E+03 0.612E+02 -.211E+01 0.166E+01 0.120E+01 0.857E-04 -.739E-04 0.692E-04 0.916E+02 0.559E+02 0.138E+00 -.937E+02 -.576E+02 -.160E+01 0.203E+01 0.170E+01 0.144E+01 -.288E-03 -.692E-04 -.403E-03 0.122E+03 0.232E+02 -.211E+02 -.122E+03 -.260E+02 0.228E+02 0.109E+00 0.285E+01 -.171E+01 -.136E-03 0.266E-04 0.164E-04 -.870E+01 -.160E+03 0.241E+02 0.102E+02 0.163E+03 -.256E+02 -.145E+01 -.221E+01 0.152E+01 0.879E-04 0.386E-03 -.256E-03 -.369E+02 0.106E+03 0.779E+02 0.381E+02 -.106E+03 -.786E+02 -.136E+01 -.614E+00 0.419E+00 0.585E-03 -.303E-03 -.160E-03 0.265E+02 0.165E+03 -.834E+02 -.267E+02 -.167E+03 0.844E+02 0.233E+00 0.221E+01 -.103E+01 0.253E-03 -.530E-03 -.137E-03 -.635E+02 -.554E+02 -.434E+02 0.617E+02 0.587E+02 0.453E+02 0.186E+01 -.335E+01 -.199E+01 0.174E-03 -.134E-03 0.340E-04 -.445E+02 -.951E+02 -.533E+02 0.430E+02 0.946E+02 0.560E+02 0.157E+01 0.476E+00 -.273E+01 0.668E-04 -.824E-04 -.827E-05 -.219E+03 0.105E+03 0.527E+02 0.221E+03 -.107E+03 -.541E+02 -.203E+01 0.238E+01 0.154E+01 -.120E-03 -.582E-03 -.865E-04 0.439E+02 0.109E+03 0.928E+02 -.459E+02 -.109E+03 -.945E+02 0.200E+01 0.450E+00 0.179E+01 0.811E-03 -.605E-03 -.648E-04 0.614E+02 0.120E+03 -.106E+03 -.629E+02 -.120E+03 0.108E+03 0.145E+01 0.362E-01 -.200E+01 0.374E-03 -.151E-03 -.407E-03 -.750E+02 -.640E+02 0.264E+03 0.111E+03 0.611E+02 -.275E+03 -.359E+02 0.287E+01 0.105E+02 -.174E-04 -.353E-04 -.265E-03 0.910E+02 -.570E+02 -.106E+03 -.978E+02 0.542E+02 0.124E+03 0.674E+01 0.279E+01 -.179E+02 -.368E-03 0.108E-03 -.454E-03 0.726E+02 -.112E+03 0.243E+03 -.387E+02 0.104E+03 -.242E+03 -.339E+02 0.846E+01 -.175E+01 -.825E-04 -.852E-04 -.916E-04 0.242E+03 -.228E+03 -.521E+02 -.226E+03 0.261E+03 0.435E+02 -.158E+02 -.331E+02 0.853E+01 -.749E-04 -.324E-04 0.944E-04 -.401E+02 0.118E+02 0.298E+03 0.230E+02 -.402E+02 -.315E+03 0.171E+02 0.285E+02 0.169E+02 0.337E-03 -.183E-03 -.821E-04 -.229E+03 0.502E+02 -.773E+02 0.234E+03 -.496E+02 0.912E+02 -.415E+01 -.652E+00 -.139E+02 0.547E-04 -.647E-03 -.134E-03 -.917E+02 -.123E+03 0.255E+03 0.812E+02 0.895E+02 -.261E+03 0.105E+02 0.331E+02 0.557E+01 0.102E-03 -.215E-03 -.135E-03 -.316E+03 -.177E+03 -.258E+02 0.343E+03 0.163E+03 0.243E+01 -.266E+02 0.140E+02 0.233E+02 -.157E-04 -.208E-03 -.142E-04 0.132E+02 0.586E+02 -.155E+02 -.137E+02 -.601E+02 0.166E+02 0.454E+00 0.144E+01 -.112E+01 0.193E-03 -.205E-03 -.366E-03 0.105E+03 0.418E+02 -.209E+03 -.104E+03 -.571E+02 0.212E+03 -.993E+00 0.152E+02 -.346E+01 -.103E-04 0.135E-03 0.191E-03 0.395E+02 -.135E+03 0.973E+02 -.561E+02 0.138E+03 -.108E+03 0.168E+02 -.304E+01 0.102E+02 0.620E-03 0.155E-03 -.711E-04 -.555E+02 0.138E+03 0.199E+01 0.542E+02 -.139E+03 -.163E+01 0.120E+01 0.662E+00 -.508E+00 0.376E-03 -.585E-03 -.336E-03 -.805E+02 0.837E+02 -.216E+03 0.675E+02 -.889E+02 0.222E+03 0.131E+02 0.523E+01 -.543E+01 0.136E-03 -.161E-03 -.409E-03 -.784E+02 0.188E+03 0.103E+03 0.643E+02 -.189E+03 -.110E+03 0.140E+02 0.141E+01 0.614E+01 -.133E-03 0.118E-03 0.395E-04 0.455E+02 0.278E+02 -.720E+02 -.471E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.517E-04 -.937E-06 0.148E-04 0.107E+02 -.739E+02 -.428E+02 -.959E+01 0.788E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.430E-04 0.146E-04 0.519E-05 0.468E+02 -.466E+02 0.777E+02 -.529E+02 0.500E+02 -.817E+02 0.612E+01 -.338E+01 0.393E+01 0.665E-04 -.427E-04 0.951E-05 0.282E+02 0.635E+02 -.495E+02 -.289E+02 -.658E+02 0.543E+02 0.719E+00 0.229E+01 -.481E+01 -.247E-04 -.466E-04 -.254E-04 -.344E+02 0.604E+02 0.342E+02 0.390E+02 -.623E+02 -.361E+02 -.465E+01 0.190E+01 0.197E+01 -.434E-05 -.505E-04 -.375E-04 0.508E+02 0.584E+02 0.413E+02 -.547E+02 -.602E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 -.586E-05 -.273E-04 -.232E-04 0.730E+02 0.143E+02 0.469E+02 -.768E+02 -.137E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.934E-05 0.103E-05 -.288E-05 0.579E+02 0.405E+02 -.475E+02 -.601E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.197E-04 0.850E-05 0.750E-05 0.425E+01 0.678E+02 0.278E+02 -.100E+01 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 -.130E-04 0.132E-05 -.108E-04 0.657E+02 -.598E+02 0.934E+02 -.703E+02 0.638E+02 -.990E+02 0.458E+01 -.397E+01 0.565E+01 -.138E-04 -.781E-05 -.229E-04 0.114E+03 0.316E+00 -.450E+02 -.122E+03 -.219E+01 0.483E+02 0.735E+01 0.187E+01 -.335E+01 0.293E-04 0.104E-04 0.195E-05 -.765E+01 -.346E+02 0.503E+02 0.865E+01 0.355E+02 -.532E+02 -.108E+01 -.874E+00 0.288E+01 0.122E-04 0.516E-04 -.931E-04 0.114E+02 -.632E+02 -.284E+02 -.115E+02 0.656E+02 0.303E+02 0.415E-01 -.243E+01 -.190E+01 0.200E-05 0.113E-03 0.200E-05 -.682E+01 0.385E+02 -.979E+01 0.834E+01 -.403E+02 0.113E+02 -.153E+01 0.195E+01 -.165E+01 0.191E-03 -.115E-03 0.129E-04 -.327E+01 0.252E+02 0.583E+02 0.338E+01 -.261E+02 -.611E+02 -.245E+00 0.775E+00 0.291E+01 0.101E-03 -.732E-04 -.903E-04 0.285E+02 0.607E+02 -.225E+01 -.305E+02 -.628E+02 0.982E+00 0.195E+01 0.206E+01 0.130E+01 -.137E-04 -.147E-03 -.732E-04 -.137E+02 0.443E+02 -.338E+02 0.162E+02 -.458E+02 0.350E+02 -.250E+01 0.143E+01 -.121E+01 0.148E-03 -.118E-03 0.802E-05 0.877E+02 -.193E+02 -.264E+02 -.945E+02 0.216E+02 0.252E+02 0.675E+01 -.226E+01 0.120E+01 -.226E-03 0.758E-04 0.148E-04 -.175E+02 -.434E+02 -.796E+02 0.209E+02 0.477E+02 0.843E+02 -.342E+01 -.423E+01 -.469E+01 0.107E-03 0.145E-03 0.186E-03 -.427E+02 -.324E+02 0.632E+02 0.485E+02 0.340E+02 -.670E+02 -.585E+01 -.153E+01 0.373E+01 0.177E-03 0.303E-04 -.857E-04 0.121E+02 -.573E+02 -.614E+02 -.118E+02 0.606E+02 0.679E+02 -.369E+00 -.312E+01 -.651E+01 0.100E-03 0.819E-04 0.103E-03 -.213E+02 -.112E+02 -.863E+02 0.206E+02 0.112E+02 0.915E+02 0.887E+00 0.211E-01 -.520E+01 0.800E-05 -.175E-04 0.529E-05 -.967E+02 0.160E+02 -.735E+01 0.102E+03 -.177E+02 0.657E+01 -.494E+01 0.190E+01 0.864E+00 -.123E-04 -.294E-04 -.114E-04 -.384E+02 -.622E+02 0.786E+02 0.413E+02 0.688E+02 -.816E+02 -.302E+01 -.664E+01 0.314E+01 0.614E-04 0.324E-04 -.467E-04 0.111E+02 -.823E+01 -.855E+02 -.112E+02 0.749E+01 0.907E+02 0.320E+00 0.881E+00 -.529E+01 0.571E-04 -.207E-04 0.378E-04 0.281E+02 0.287E+02 -.479E+00 -.310E+02 -.329E+02 -.168E+01 0.241E+01 0.432E+01 0.234E+01 0.107E-03 -.572E-04 0.186E-04 0.394E+02 -.677E+02 -.902E+01 -.417E+02 0.716E+02 0.796E+01 0.247E+01 -.435E+01 0.124E+01 0.573E-04 0.159E-04 0.207E-04 0.104E+02 -.829E+02 0.141E+02 -.106E+02 0.878E+02 -.163E+02 0.174E+00 -.493E+01 0.213E+01 0.135E-04 -.406E-04 0.254E-04 0.331E+01 -.368E+02 -.736E+02 -.307E+01 0.373E+02 0.789E+02 -.221E+00 -.568E+00 -.532E+01 0.151E-04 -.139E-04 0.186E-04 0.612E+02 -.169E+02 -.317E-01 -.660E+02 0.146E+02 -.108E+01 0.476E+01 0.231E+01 0.110E+01 0.425E-04 -.390E-05 0.171E-04 -.361E+02 -.897E+02 0.875E+02 0.381E+02 0.960E+02 -.926E+02 -.201E+01 -.630E+01 0.506E+01 0.581E-05 -.498E-04 -.203E-04 -.382E+02 -.908E+02 -.716E+02 0.385E+02 0.970E+02 0.774E+02 -.309E+00 -.606E+01 -.577E+01 -.406E-05 -.499E-04 -.423E-05 -.489E+02 0.154E+02 0.523E+02 0.497E+02 -.156E+02 -.554E+02 -.723E+00 0.127E+00 0.300E+01 -.307E-04 -.115E-03 0.384E-04 -.738E+02 0.261E+02 -.192E+02 0.762E+02 -.270E+02 0.210E+02 -.244E+01 0.807E+00 -.173E+01 -.682E-04 -.688E-04 -.494E-04 0.354E+02 0.474E+02 0.131E+01 -.380E+02 -.488E+02 -.302E+00 0.264E+01 0.134E+01 -.998E+00 0.209E-03 -.269E-04 -.458E-04 0.457E+01 0.318E+01 0.548E+02 -.512E+01 -.136E+01 -.574E+02 0.542E+00 -.180E+01 0.250E+01 0.138E-03 -.151E-03 0.897E-04 0.309E+02 -.440E+00 -.321E+02 -.332E+02 0.246E+01 0.324E+02 0.232E+01 -.203E+01 -.233E+00 0.144E-03 -.716E-04 -.312E-04 0.159E+02 0.599E+02 -.260E+02 -.170E+02 -.628E+02 0.263E+02 0.111E+01 0.286E+01 -.395E+00 0.103E-03 0.184E-04 -.104E-03 -.305E+02 -.571E+02 -.569E+02 0.318E+02 0.639E+02 0.586E+02 -.126E+01 -.684E+01 -.171E+01 0.209E-04 -.332E-04 -.572E-04 -.777E+02 0.580E+02 -.460E+02 0.833E+02 -.621E+02 0.475E+02 -.563E+01 0.412E+01 -.152E+01 0.626E-05 -.115E-04 -.902E-04 -.718E+02 0.121E+02 0.652E+02 0.770E+02 -.106E+02 -.700E+02 -.517E+01 -.157E+01 0.476E+01 -.358E-03 -.691E-04 0.353E-03 -.365E+02 0.841E+02 -.328E+02 0.385E+02 -.895E+02 0.371E+02 -.196E+01 0.539E+01 -.434E+01 -.144E-03 0.420E-03 -.276E-03 ----------------------------------------------------------------------------------------------- 0.345E+02 -.553E+02 -.325E+02 0.419E-12 0.213E-12 0.291E-12 -.344E+02 0.553E+02 0.325E+02 0.392E-02 -.469E-02 -.377E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63902 10.51493 5.04132 -0.009676 -0.008126 -0.017160 8.19798 7.91083 4.30943 0.001015 -0.012095 0.005405 4.29202 9.09053 3.56002 0.003542 0.007738 -0.005548 19.23757 12.82645 7.14929 0.048081 -0.118594 0.020498 16.43497 11.67991 7.31892 -0.298736 0.132407 -0.098189 17.67015 15.54212 7.14580 0.005382 -0.012381 0.005822 8.25643 9.77498 4.41404 -0.059941 -0.013790 -0.025925 5.24000 10.68438 3.82645 -0.022069 0.002578 -0.000424 10.99083 10.76323 5.54889 0.011978 -0.051247 -0.006019 13.60712 9.45079 5.49445 -0.112763 -0.226165 -0.265756 11.41940 8.40406 7.43178 0.024828 0.148351 -0.041898 18.07063 11.55151 6.47493 0.009223 -0.056500 -0.098266 19.10560 14.54534 6.47196 0.070540 -0.024329 -0.009862 18.89580 8.46108 6.37413 0.035686 0.161228 0.114753 16.94388 6.44136 5.31900 0.086210 0.014274 0.087044 16.79128 7.35901 8.24639 0.031819 0.035920 0.076698 8.63324 10.43275 2.94510 -0.017847 0.000850 -0.025313 9.44709 10.18712 5.47934 -0.065473 0.038534 0.043461 5.97404 11.20574 2.41332 -0.015042 0.021337 -0.021056 4.17775 11.90457 4.23211 -0.029258 -0.002857 0.019103 17.88545 11.69984 4.82720 0.026970 0.100201 0.179706 18.59571 10.02607 6.79071 0.164461 -0.039602 0.005267 18.97190 14.31674 4.81717 0.019069 0.019492 0.022825 20.52892 15.37151 6.70811 0.061950 0.087040 -0.077574 12.00740 9.48315 6.17550 -0.006374 -0.053642 -0.069485 10.55155 9.17246 8.71262 0.072078 -0.088087 -0.072904 14.06782 11.11428 5.44533 0.146135 -0.111139 -0.045353 17.53172 7.42976 6.65255 -0.039077 -0.086666 -0.150799 17.85412 7.73606 9.54463 0.089914 -0.011692 0.055475 17.99301 5.18548 4.75563 -0.073222 0.077497 0.017533 6.29061 9.94273 5.91814 -0.002819 -0.000369 0.005054 6.87541 11.53142 5.40290 0.004016 0.003875 -0.000220 7.86890 10.83922 2.48449 0.012900 -0.009408 0.005620 8.04261 7.45011 5.29667 -0.003903 0.000152 -0.002767 9.14935 7.52929 3.90789 -0.006256 0.001540 0.002057 7.39448 7.56992 3.63848 0.002472 0.000682 0.002929 3.49634 9.21508 2.80931 0.002738 0.001834 0.001178 3.82545 8.73657 4.49301 -0.000076 0.005479 -0.001291 4.96306 8.29326 3.20615 -0.004667 -0.003141 -0.000971 5.41646 11.66390 1.76392 0.012014 -0.011566 0.020723 3.32563 11.65700 4.62277 0.023937 -0.003896 -0.008750 11.48446 11.15643 4.20298 -0.080783 -0.008950 -0.021606 10.96932 11.93622 6.47247 0.004606 -0.006549 -0.008809 14.39218 8.46935 6.32685 -0.014555 0.175783 -0.118706 13.72145 9.04665 4.05029 -0.138732 -0.136899 0.152802 10.48294 7.42628 6.82063 -0.075770 -0.095652 0.030578 12.61723 7.73252 8.00858 -0.015359 -0.013888 0.014622 9.60633 9.50387 8.53825 -0.036513 0.029376 0.018742 11.03606 9.78359 9.36600 -0.017450 0.008548 0.002194 14.92117 11.32660 4.92255 -0.101359 0.128901 -0.073374 14.13249 11.54424 6.36460 -0.015415 0.205732 0.018658 19.04974 12.82954 8.23667 0.192923 0.061702 0.013583 20.25289 12.44656 6.96711 0.217954 0.144032 0.087336 18.26725 12.52985 4.46262 -0.096219 -0.093471 0.084295 16.38565 11.50921 8.40536 0.242394 0.140568 -0.084930 15.94584 10.82079 6.84356 -0.429350 0.038472 0.175524 15.89754 12.61762 7.04789 0.156551 -0.428357 0.184735 17.64702 16.55072 6.70517 0.002945 0.005809 -0.007348 17.73072 15.65451 8.23992 0.010764 -0.003401 -0.005653 16.70658 15.06182 6.91882 0.009729 -0.012198 -0.009105 19.20668 15.06581 4.24783 0.000721 0.022438 -0.043663 20.53589 16.06666 7.38023 0.023575 0.102142 0.062976 19.23752 8.37172 4.92490 0.009776 -0.040351 -0.054456 20.07086 8.06504 7.20071 0.020142 -0.054081 -0.013192 15.69324 5.80465 5.81476 -0.027449 -0.020645 0.005507 16.69979 7.30169 4.13025 -0.008260 0.020324 -0.030738 15.68311 8.35046 8.35864 0.002639 -0.007774 0.010823 16.27492 5.97204 8.42230 -0.004226 -0.024611 -0.005035 18.04324 8.70939 9.77588 -0.008668 -0.070344 -0.013899 18.66413 7.15341 9.75010 -0.053957 0.056271 -0.011992 18.73285 5.41169 4.09595 0.019891 -0.000498 -0.022842 18.28058 4.43264 5.37543 0.009695 -0.038146 0.017352 ----------------------------------------------------------------------------------- total drift: 0.062552 -0.025181 0.009807 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1216181188 eV energy without entropy= -383.1730523109 energy(sigma->0) = -383.13876285 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.504 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.506 0.013 2.193 5 0.673 1.513 0.017 2.203 6 0.671 1.504 0.017 2.192 7 0.667 0.962 0.335 1.964 8 0.672 0.958 0.318 1.948 9 0.679 0.961 0.267 1.907 10 0.682 0.987 0.238 1.906 11 0.679 0.982 0.234 1.896 12 0.668 0.973 0.344 1.985 13 0.673 0.963 0.321 1.956 14 0.674 0.966 0.275 1.915 15 0.679 0.979 0.234 1.892 16 0.680 0.981 0.238 1.899 17 1.244 2.950 0.010 4.204 18 1.236 2.973 0.005 4.214 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.943 0.010 4.197 22 1.233 2.980 0.004 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.947 0.011 4.203 25 0.974 2.196 0.006 3.176 26 0.963 2.234 0.014 3.211 27 0.976 2.221 0.015 3.213 28 0.975 2.195 0.006 3.175 29 0.961 2.240 0.014 3.214 30 0.964 2.232 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.150 0.001 0.000 0.151 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.147 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.162 0.002 0.000 0.165 57 0.160 0.002 0.000 0.162 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.80 3.04 91.97 total amount of memory used by VASP MPI-rank0 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. 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): 726.957 User time (sec): 652.529 System time (sec): 74.428 Elapsed time (sec): 726.539 Maximum memory used (kb): 1305348. Average memory used (kb): N/A Minor page faults: 356232 Major page faults: 0 Voluntary context switches: 11301