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 07:24:28 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 0.211 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.270- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.556 0.581 0.502- 56 1.10 55 1.10 57 1.10 12 1.85 6 0.600 0.775 0.493- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.264 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.444 0.474 0.350- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.85 4 1.87 13 0.647 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.320 0.372- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.277 0.522 0.178- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.67 20 0.129 0.597 0.266- 41 0.97 8 1.66 21 0.606 0.583 0.338- 54 0.98 12 1.66 22 0.631 0.500 0.471- 14 1.64 12 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.68 24 0.695 0.767 0.464- 62 0.97 13 1.67 25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76 26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.352- 51 1.02 50 1.03 10 1.73 28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76 29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72 30 0.610 0.258 0.334- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.10 33 0.252 0.544 0.148- 17 0.98 34 0.257 0.374 0.336- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.584 0.291- 20 0.97 42 0.372 0.560 0.264- 9 1.48 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.424 0.405- 10 1.50 45 0.447 0.455 0.255- 10 1.49 46 0.339 0.373 0.437- 11 1.49 47 0.410 0.388 0.516- 11 1.49 48 0.309 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.568 0.313- 27 1.03 51 0.467 0.578 0.412- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.685 0.621 0.481- 4 1.10 54 0.620 0.624 0.315- 21 0.98 55 0.555 0.573 0.574- 5 1.10 56 0.537 0.541 0.470- 5 1.10 57 0.540 0.629 0.487- 5 1.10 58 0.599 0.826 0.464- 6 1.10 59 0.602 0.781 0.566- 6 1.10 60 0.567 0.752 0.479- 6 1.10 61 0.651 0.751 0.300- 23 0.97 62 0.695 0.802 0.509- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.289 0.404- 15 1.49 66 0.567 0.363 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.553 0.296 0.579- 16 1.49 69 0.612 0.434 0.668- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.635 0.269 0.290- 30 1.02 72 0.620 0.220 0.375- 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) 0.210726500 0.527801620 0.318448880 0.262544450 0.397267190 0.270366380 0.132419160 0.456490990 0.220218050 0.650755330 0.638839260 0.493695840 0.556002620 0.581186030 0.501514420 0.599623840 0.775480990 0.493355430 0.264434500 0.490391260 0.276864680 0.164098420 0.536094060 0.237667890 0.355829830 0.540307730 0.353339940 0.443619700 0.474449850 0.350488010 0.370300840 0.422628330 0.477859160 0.611547330 0.575039590 0.447879960 0.647408860 0.725154700 0.448529180 0.640612810 0.421687820 0.442855610 0.575499150 0.320494840 0.371795850 0.570314570 0.366009150 0.567006920 0.276693470 0.521924850 0.178000280 0.304368120 0.511412720 0.347486720 0.188389240 0.562223570 0.143413300 0.128752960 0.596700310 0.265839480 0.606186580 0.583297800 0.338261900 0.630936310 0.499877930 0.470612550 0.643781480 0.713743730 0.338076110 0.694705230 0.767112850 0.464303260 0.390158860 0.476906200 0.394792060 0.340999950 0.460303890 0.563160940 0.462459810 0.556250200 0.351780200 0.595001770 0.369885270 0.460713450 0.605590380 0.384885140 0.654018040 0.610307880 0.257724370 0.334093270 0.199097040 0.499196690 0.376881920 0.218789260 0.578616270 0.342397330 0.251636850 0.543895220 0.147866990 0.257279320 0.373924130 0.335863140 0.294202230 0.377998320 0.243705380 0.235776390 0.380492480 0.225495870 0.105946500 0.463018130 0.170116320 0.116770860 0.439033820 0.282499730 0.154643370 0.416431900 0.196666140 0.169713790 0.585388240 0.100447280 0.100233680 0.584175670 0.291364370 0.372369480 0.560153590 0.263911860 0.354864320 0.598847890 0.414493420 0.469164170 0.424433470 0.405014000 0.446597300 0.455349720 0.254987330 0.338960890 0.373458790 0.437178170 0.410004170 0.388429760 0.516388390 0.309473960 0.476886600 0.551767720 0.356896240 0.491140970 0.606829220 0.489340980 0.568211950 0.312592850 0.467017770 0.578112570 0.412267020 0.645906480 0.639774540 0.566574340 0.684877880 0.620691840 0.481393990 0.619620650 0.624367240 0.314646250 0.555194110 0.572629070 0.573930000 0.536817850 0.540849140 0.469796790 0.539808860 0.629300780 0.486558310 0.598834860 0.825968190 0.463960910 0.601697350 0.781052860 0.566373380 0.567428160 0.751546740 0.478516110 0.651034780 0.751418880 0.300016550 0.695161930 0.801598730 0.509392560 0.651961770 0.416889680 0.345961520 0.679831050 0.401322810 0.497741280 0.533736520 0.288651470 0.404497150 0.567222890 0.363289120 0.292152430 0.532933030 0.415049100 0.574057140 0.553471090 0.296241110 0.578549280 0.612105750 0.433691570 0.668490000 0.632737680 0.356047430 0.667375830 0.634833590 0.268635350 0.289703100 0.619612920 0.219518810 0.374948990 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) 0.21072650 0.52780162 0.31844888 0.26254445 0.39726719 0.27036638 0.13241916 0.45649099 0.22021805 0.65075533 0.63883926 0.49369584 0.55600262 0.58118603 0.50151442 0.59962384 0.77548099 0.49335543 0.26443450 0.49039126 0.27686468 0.16409842 0.53609406 0.23766789 0.35582983 0.54030773 0.35333994 0.44361970 0.47444985 0.35048801 0.37030084 0.42262833 0.47785916 0.61154733 0.57503959 0.44787996 0.64740886 0.72515470 0.44852918 0.64061281 0.42168782 0.44285561 0.57549915 0.32049484 0.37179585 0.57031457 0.36600915 0.56700692 0.27669347 0.52192485 0.17800028 0.30436812 0.51141272 0.34748672 0.18838924 0.56222357 0.14341330 0.12875296 0.59670031 0.26583948 0.60618658 0.58329780 0.33826190 0.63093631 0.49987793 0.47061255 0.64378148 0.71374373 0.33807611 0.69470523 0.76711285 0.46430326 0.39015886 0.47690620 0.39479206 0.34099995 0.46030389 0.56316094 0.46245981 0.55625020 0.35178020 0.59500177 0.36988527 0.46071345 0.60559038 0.38488514 0.65401804 0.61030788 0.25772437 0.33409327 0.19909704 0.49919669 0.37688192 0.21878926 0.57861627 0.34239733 0.25163685 0.54389522 0.14786699 0.25727932 0.37392413 0.33586314 0.29420223 0.37799832 0.24370538 0.23577639 0.38049248 0.22549587 0.10594650 0.46301813 0.17011632 0.11677086 0.43903382 0.28249973 0.15464337 0.41643190 0.19666614 0.16971379 0.58538824 0.10044728 0.10023368 0.58417567 0.29136437 0.37236948 0.56015359 0.26391186 0.35486432 0.59884789 0.41449342 0.46916417 0.42443347 0.40501400 0.44659730 0.45534972 0.25498733 0.33896089 0.37345879 0.43717817 0.41000417 0.38842976 0.51638839 0.30947396 0.47688660 0.55176772 0.35689624 0.49114097 0.60682922 0.48934098 0.56821195 0.31259285 0.46701777 0.57811257 0.41226702 0.64590648 0.63977454 0.56657434 0.68487788 0.62069184 0.48139399 0.61962065 0.62436724 0.31464625 0.55519411 0.57262907 0.57393000 0.53681785 0.54084914 0.46979679 0.53980886 0.62930078 0.48655831 0.59883486 0.82596819 0.46396091 0.60169735 0.78105286 0.56637338 0.56742816 0.75154674 0.47851611 0.65103478 0.75141888 0.30001655 0.69516193 0.80159873 0.50939256 0.65196177 0.41688968 0.34596152 0.67983105 0.40132281 0.49774128 0.53373652 0.28865147 0.40449715 0.56722289 0.36328912 0.29215243 0.53293303 0.41504910 0.57405714 0.55347109 0.29624111 0.57854928 0.61210575 0.43369157 0.66849000 0.63273768 0.35604743 0.66737583 0.63483359 0.26863535 0.28970310 0.61961292 0.21951881 0.37494899 position of ions in cartesian coordinates (Angst): 6.32179500 10.55603240 4.77673320 7.87633350 7.94534380 4.05549570 3.97257480 9.12981980 3.30327075 19.52265990 12.77678520 7.40543760 16.68007860 11.62372060 7.52271630 17.98871520 15.50961980 7.40033145 7.93303500 9.80782520 4.15297020 4.92295260 10.72188120 3.56501835 10.67489490 10.80615460 5.30009910 13.30859100 9.48899700 5.25732015 11.10902520 8.45256660 7.16788740 18.34641990 11.50079180 6.71819940 19.42226580 14.50309400 6.72793770 19.21838430 8.43375640 6.64283415 17.26497450 6.40989680 5.57693775 17.10943710 7.32018300 8.50510380 8.30080410 10.43849700 2.67000420 9.13104360 10.22825440 5.21230080 5.65167720 11.24447140 2.15119950 3.86258880 11.93400620 3.98759220 18.18559740 11.66595600 5.07392850 18.92808930 9.99755860 7.05918825 19.31344440 14.27487460 5.07114165 20.84115690 15.34225700 6.96454890 11.70476580 9.53812400 5.92188090 10.22999850 9.20607780 8.44741410 13.87379430 11.12500400 5.27670300 17.85005310 7.39770540 6.91070175 18.16771140 7.69770280 9.81027060 18.30923640 5.15448740 5.01139905 5.97291120 9.98393380 5.65322880 6.56367780 11.57232540 5.13595995 7.54910550 10.87790440 2.21800485 7.71837960 7.47848260 5.03794710 8.82606690 7.55996640 3.65558070 7.07329170 7.60984960 3.38243805 3.17839500 9.26036260 2.55174480 3.50312580 8.78067640 4.23749595 4.63930110 8.32863800 2.94999210 5.09141370 11.70776480 1.50670920 3.00701040 11.68351340 4.37046555 11.17108440 11.20307180 3.95867790 10.64592960 11.97695780 6.21740130 14.07492510 8.48866940 6.07521000 13.39791900 9.10699440 3.82480995 10.16882670 7.46917580 6.55767255 12.30012510 7.76859520 7.74582585 9.28421880 9.53773200 8.27651580 10.70688720 9.82281940 9.10243830 14.68022940 11.36423900 4.68889275 14.01053310 11.56225140 6.18400530 19.37719440 12.79549080 8.49861510 20.54633640 12.41383680 7.22090985 18.58861950 12.48734480 4.71969375 16.65582330 11.45258140 8.60895000 16.10453550 10.81698280 7.04695185 16.19426580 12.58601560 7.29837465 17.96504580 16.51936380 6.95941365 18.05092050 15.62105720 8.49560070 17.02284480 15.03093480 7.17774165 19.53104340 15.02837760 4.50024825 20.85485790 16.03197460 7.64088840 19.55885310 8.33779360 5.18942280 20.39493150 8.02645620 7.46611920 16.01209560 5.77302940 6.06745725 17.01668670 7.26578240 4.38228645 15.98799090 8.30098200 8.61085710 16.60413270 5.92482220 8.67823920 18.36317250 8.67383140 10.02735000 18.98213040 7.12094860 10.01063745 19.04500770 5.37270700 4.34554650 18.58838760 4.39037620 5.62423485 -------------------------------------------------------------------------------------------------------- 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 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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 2400 Maximum index for augmentation-charges 1424 (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) : 0.1449052E+04 (-0.4420928E+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 = 14396.73435687 -Hartree energ DENC = -19913.94365382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95106599 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01025290 eigenvalues EBANDS = -1103.54982568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.05214844 eV energy without entropy = 1449.04189554 energy(sigma->0) = 1449.04873081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220846E+04 (-0.1144707E+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 = 14396.73435687 -Hartree energ DENC = -19913.94365382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95106599 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04748091 eigenvalues EBANDS = -2324.43325145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.20595068 eV energy without entropy = 228.15846977 energy(sigma->0) = 228.19012371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5931886E+03 (-0.5898697E+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 = 14396.73435687 -Hartree energ DENC = -19913.94365382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95106599 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03547903 eigenvalues EBANDS = -2917.60986768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.98266742 eV energy without entropy = -365.01814646 energy(sigma->0) = -364.99449377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6843996E+02 (-0.6821143E+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 = 14396.73435687 -Hartree energ DENC = -19913.94365382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95106599 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03893002 eigenvalues EBANDS = -2986.05328158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.42263034 eV energy without entropy = -433.46156036 energy(sigma->0) = -433.43560701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1535201E+01 (-0.1532384E+01) number of electron 184.0000059 magnetization augmentation part 8.2840010 magnetization Broyden mixing: rms(total) = 0.42659E+01 rms(broyden)= 0.42635E+01 rms(prec ) = 0.44260E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -19913.94365382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95106599 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03930005 eigenvalues EBANDS = -2987.58885298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.95783170 eV energy without entropy = -434.99713176 energy(sigma->0) = -434.97093172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594110E+02 (-0.1486408E+02) number of electron 184.0000050 magnetization augmentation part 6.3833820 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20342.85825777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.25193365 PAW double counting = 10136.66455106 -9991.17893284 entropy T*S EENTRO = 0.04622207 eigenvalues EBANDS = -2532.91830743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01672879 eV energy without entropy = -389.06295086 energy(sigma->0) = -389.03213614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3466964E+01 (-0.1316870E+01) number of electron 184.0000049 magnetization augmentation part 6.0965459 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 1.2906 1.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20485.44328540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43719658 PAW double counting = 15033.63513764 -14888.86730187 entropy T*S EENTRO = 0.03039838 eigenvalues EBANDS = -2394.31797292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54976512 eV energy without entropy = -385.58016350 energy(sigma->0) = -385.55989792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1479632E+01 (-0.2040617E+00) number of electron 184.0000048 magnetization augmentation part 6.1892403 magnetization Broyden mixing: rms(total) = 0.42782E+00 rms(broyden)= 0.42775E+00 rms(prec ) = 0.44696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 2.2535 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20559.57962142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.46349348 PAW double counting = 17279.64367796 -17135.09202120 entropy T*S EENTRO = 0.04865812 eigenvalues EBANDS = -2322.53038205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07013264 eV energy without entropy = -384.11879075 energy(sigma->0) = -384.08635201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5426626E+00 (-0.6790023E-01) number of electron 184.0000048 magnetization augmentation part 6.1656319 magnetization Broyden mixing: rms(total) = 0.11557E+00 rms(broyden)= 0.11537E+00 rms(prec ) = 0.13612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 2.3328 1.0671 1.0671 0.7941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20641.25374570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53121377 PAW double counting = 18929.59515884 -18785.33557918 entropy T*S EENTRO = 0.04547068 eigenvalues EBANDS = -2244.08605093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52747006 eV energy without entropy = -383.57294074 energy(sigma->0) = -383.54262696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7584399E-01 (-0.2268447E-01) number of electron 184.0000048 magnetization augmentation part 6.1560533 magnetization Broyden mixing: rms(total) = 0.86934E-01 rms(broyden)= 0.86786E-01 rms(prec ) = 0.10364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 2.2915 1.2353 0.9749 0.9749 0.5856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20660.91439993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13969179 PAW double counting = 19052.47648497 -18908.20562170 entropy T*S EENTRO = 0.05130619 eigenvalues EBANDS = -2224.97514986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45162608 eV energy without entropy = -383.50293227 energy(sigma->0) = -383.46872814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1738663E-01 (-0.1370477E-01) number of electron 184.0000047 magnetization augmentation part 6.1481134 magnetization Broyden mixing: rms(total) = 0.83801E-01 rms(broyden)= 0.83644E-01 rms(prec ) = 0.99551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 2.1837 1.6371 1.0674 1.0674 0.5506 0.4505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20672.03727159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32498993 PAW double counting = 19039.59159758 -18895.27688792 entropy T*S EENTRO = 0.05160082 eigenvalues EBANDS = -2214.06433073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43423945 eV energy without entropy = -383.48584026 energy(sigma->0) = -383.45143972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2065066E-01 (-0.1108304E-01) number of electron 184.0000048 magnetization augmentation part 6.1501016 magnetization Broyden mixing: rms(total) = 0.67603E-01 rms(broyden)= 0.67377E-01 rms(prec ) = 0.82574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 2.2645 2.2645 1.1414 1.1414 0.9256 0.4103 0.4103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20684.43478107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51401126 PAW double counting = 19020.33189534 -18875.96991611 entropy T*S EENTRO = 0.05372306 eigenvalues EBANDS = -2201.88458373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41358879 eV energy without entropy = -383.46731185 energy(sigma->0) = -383.43149648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1083958E-01 (-0.1823871E-01) number of electron 184.0000047 magnetization augmentation part 6.1487148 magnetization Broyden mixing: rms(total) = 0.75630E-01 rms(broyden)= 0.75359E-01 rms(prec ) = 0.88298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2017 2.4962 2.4962 1.1165 1.1165 0.9179 0.7116 0.3793 0.3793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20703.08563941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82038653 PAW double counting = 19012.36407897 -18867.94869367 entropy T*S EENTRO = 0.05146752 eigenvalues EBANDS = -2183.58041163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40274921 eV energy without entropy = -383.45421674 energy(sigma->0) = -383.41990506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1063545E-01 (-0.1698636E-02) number of electron 184.0000047 magnetization augmentation part 6.1483146 magnetization Broyden mixing: rms(total) = 0.52273E-01 rms(broyden)= 0.52197E-01 rms(prec ) = 0.60238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 2.5688 2.5688 1.1002 1.1002 0.8581 0.8273 0.4055 0.4055 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20714.60819601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01194557 PAW double counting = 19014.61769927 -18870.18680155 entropy T*S EENTRO = 0.05087240 eigenvalues EBANDS = -2172.25369591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39211376 eV energy without entropy = -383.44298616 energy(sigma->0) = -383.40907123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1481958E-02 (-0.7189391E-03) number of electron 184.0000047 magnetization augmentation part 6.1461482 magnetization Broyden mixing: rms(total) = 0.27564E-01 rms(broyden)= 0.27501E-01 rms(prec ) = 0.35423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 2.8714 2.6278 1.1272 1.1272 1.0549 0.7093 0.7093 0.4440 0.4440 0.3193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20719.23284434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06981453 PAW double counting = 19003.99613745 -18859.56022131 entropy T*S EENTRO = 0.04913636 eigenvalues EBANDS = -2167.68871696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39063181 eV energy without entropy = -383.43976816 energy(sigma->0) = -383.40701059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4470407E-02 (-0.6666704E-03) number of electron 184.0000048 magnetization augmentation part 6.1453838 magnetization Broyden mixing: rms(total) = 0.15638E-01 rms(broyden)= 0.15520E-01 rms(prec ) = 0.21906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1591 3.2746 2.5090 1.1267 1.1267 1.1257 0.8288 0.8288 0.7485 0.4324 0.4324 0.3165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20728.92245777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17463285 PAW double counting = 18983.91375024 -18839.46257456 entropy T*S EENTRO = 0.05015279 eigenvalues EBANDS = -2158.12466824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39510221 eV energy without entropy = -383.44525501 energy(sigma->0) = -383.41181981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7192005E-02 (-0.2627927E-03) number of electron 184.0000048 magnetization augmentation part 6.1446124 magnetization Broyden mixing: rms(total) = 0.11117E-01 rms(broyden)= 0.11115E-01 rms(prec ) = 0.16086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 3.8583 2.4993 1.7021 1.1507 1.0088 1.0088 0.9496 0.7123 0.7123 0.4308 0.4308 0.3158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20735.88671639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24266669 PAW double counting = 18976.37870361 -18831.92413366 entropy T*S EENTRO = 0.04966383 eigenvalues EBANDS = -2151.23854076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40229422 eV energy without entropy = -383.45195805 energy(sigma->0) = -383.41884883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1237595E-01 (-0.4774231E-03) number of electron 184.0000048 magnetization augmentation part 6.1437211 magnetization Broyden mixing: rms(total) = 0.28823E-01 rms(broyden)= 0.28766E-01 rms(prec ) = 0.32292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 4.6033 2.5118 2.2193 1.3248 1.0596 1.0596 0.9051 0.9051 0.7190 0.7190 0.4374 0.4374 0.3151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20744.65947720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29968678 PAW double counting = 18961.74617631 -18817.28908110 entropy T*S EENTRO = 0.05116971 eigenvalues EBANDS = -2142.53920713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41467016 eV energy without entropy = -383.46583988 energy(sigma->0) = -383.43172673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8326324E-02 (-0.5752191E-03) number of electron 184.0000047 magnetization augmentation part 6.1436207 magnetization Broyden mixing: rms(total) = 0.85356E-02 rms(broyden)= 0.84052E-02 rms(prec ) = 0.98266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 5.2630 2.5224 2.5224 1.2341 1.0524 1.0524 1.0742 1.0742 0.7164 0.7164 0.5337 0.4398 0.4398 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20749.71188017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32172797 PAW double counting = 18959.72133146 -18815.26430264 entropy T*S EENTRO = 0.04997143 eigenvalues EBANDS = -2137.51590700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42299649 eV energy without entropy = -383.47296791 energy(sigma->0) = -383.43965363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6782733E-02 (-0.1254290E-03) number of electron 184.0000047 magnetization augmentation part 6.1439364 magnetization Broyden mixing: rms(total) = 0.10410E-01 rms(broyden)= 0.10375E-01 rms(prec ) = 0.11451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 5.4518 2.6377 2.6377 1.1437 1.1437 1.1674 1.1011 1.1011 0.7568 0.7568 0.5750 0.5750 0.4327 0.4327 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20751.76732784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32535482 PAW double counting = 18962.44241455 -18817.98592604 entropy T*S EENTRO = 0.05005509 eigenvalues EBANDS = -2135.47041227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42977922 eV energy without entropy = -383.47983431 energy(sigma->0) = -383.44646425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4088704E-02 (-0.3839055E-04) number of electron 184.0000048 magnetization augmentation part 6.1440996 magnetization Broyden mixing: rms(total) = 0.82262E-02 rms(broyden)= 0.82221E-02 rms(prec ) = 0.90886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 6.1214 2.7204 2.5266 1.1485 1.1485 1.2577 1.1387 1.1387 0.8748 0.7899 0.7899 0.6434 0.6434 0.4361 0.4361 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20752.48124819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32097716 PAW double counting = 18966.89912987 -18822.44272070 entropy T*S EENTRO = 0.05002683 eigenvalues EBANDS = -2134.75609537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43386792 eV energy without entropy = -383.48389476 energy(sigma->0) = -383.45054354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3177799E-02 (-0.3174722E-04) number of electron 184.0000048 magnetization augmentation part 6.1441680 magnetization Broyden mixing: rms(total) = 0.28491E-02 rms(broyden)= 0.28207E-02 rms(prec ) = 0.34462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 6.4478 2.8876 2.4499 1.5928 1.5928 1.0446 1.0446 1.0179 1.0179 1.0110 0.7654 0.7654 0.6389 0.6389 0.4358 0.4358 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20753.07131676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31417656 PAW double counting = 18968.12593788 -18823.66729953 entropy T*S EENTRO = 0.04994557 eigenvalues EBANDS = -2134.16455192 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43704572 eV energy without entropy = -383.48699129 energy(sigma->0) = -383.45369425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4103811E-02 (-0.2310801E-04) number of electron 184.0000048 magnetization augmentation part 6.1439256 magnetization Broyden mixing: rms(total) = 0.21405E-02 rms(broyden)= 0.21348E-02 rms(prec ) = 0.25176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 7.0015 3.2437 2.2405 2.0739 1.1892 1.1892 1.2018 1.2018 1.0264 1.0264 0.7743 0.7743 0.7489 0.6353 0.6353 0.4358 0.4358 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20753.54559046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30852201 PAW double counting = 18971.69411857 -18827.23503416 entropy T*S EENTRO = 0.04997795 eigenvalues EBANDS = -2133.68920591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44114953 eV energy without entropy = -383.49112748 energy(sigma->0) = -383.45780885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1763134E-02 (-0.6351307E-05) number of electron 184.0000048 magnetization augmentation part 6.1438356 magnetization Broyden mixing: rms(total) = 0.17423E-02 rms(broyden)= 0.17419E-02 rms(prec ) = 0.20241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 7.3376 3.6582 2.3518 2.3518 1.3357 1.3357 1.1947 1.1073 1.1073 0.9876 0.9876 0.8555 0.7492 0.7492 0.6413 0.6413 0.4358 0.4358 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20753.81841448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30475725 PAW double counting = 18971.85746321 -18827.39820111 entropy T*S EENTRO = 0.04997864 eigenvalues EBANDS = -2133.41455864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44291267 eV energy without entropy = -383.49289131 energy(sigma->0) = -383.45957221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1672991E-02 (-0.8737915E-05) number of electron 184.0000047 magnetization augmentation part 6.1438089 magnetization Broyden mixing: rms(total) = 0.19516E-02 rms(broyden)= 0.19489E-02 rms(prec ) = 0.22021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 7.7173 4.2488 2.4488 2.4488 1.2062 1.2062 1.3771 1.0790 1.0790 1.1322 1.1322 0.8885 0.8885 0.7601 0.7601 0.6441 0.6441 0.4358 0.4358 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20753.93666600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30088539 PAW double counting = 18971.81894599 -18827.35949479 entropy T*S EENTRO = 0.04992791 eigenvalues EBANDS = -2133.29424662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44458566 eV energy without entropy = -383.49451357 energy(sigma->0) = -383.46122830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8401921E-03 (-0.3928312E-05) number of electron 184.0000048 magnetization augmentation part 6.1438150 magnetization Broyden mixing: rms(total) = 0.75182E-03 rms(broyden)= 0.74883E-03 rms(prec ) = 0.86598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5779 8.0553 4.6825 2.5687 2.5687 1.2897 1.2897 1.4133 1.2482 1.2482 1.0494 1.0494 0.9374 0.9374 0.7536 0.7536 0.8180 0.6428 0.6428 0.4358 0.4358 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20754.01819636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29967272 PAW double counting = 18971.80984835 -18827.35049029 entropy T*S EENTRO = 0.04995957 eigenvalues EBANDS = -2133.21228232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44542585 eV energy without entropy = -383.49538542 energy(sigma->0) = -383.46207904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3995432E-03 (-0.1428439E-05) number of electron 184.0000048 magnetization augmentation part 6.1437784 magnetization Broyden mixing: rms(total) = 0.76794E-03 rms(broyden)= 0.76527E-03 rms(prec ) = 0.84915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6036 8.2686 5.0185 2.6473 2.6473 1.5464 1.5464 1.2255 1.2255 1.1072 1.1072 1.0288 1.0288 1.0040 1.0040 0.8776 0.7602 0.7602 0.6447 0.6447 0.4358 0.4358 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20754.06179175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29955969 PAW double counting = 18971.49854122 -18827.03926404 entropy T*S EENTRO = 0.04996443 eigenvalues EBANDS = -2133.16889740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44582540 eV energy without entropy = -383.49578983 energy(sigma->0) = -383.46248021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2313558E-03 (-0.8088219E-06) number of electron 184.0000048 magnetization augmentation part 6.1437759 magnetization Broyden mixing: rms(total) = 0.68086E-03 rms(broyden)= 0.68002E-03 rms(prec ) = 0.74782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6421 8.3550 5.3633 2.6777 2.6777 2.2406 1.8420 1.2474 1.2474 1.1467 1.1467 0.9811 0.9811 1.0408 0.9860 0.9860 0.7562 0.7562 0.8616 0.6442 0.6442 0.4358 0.4358 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20754.10464507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29990845 PAW double counting = 18971.10661909 -18826.64751336 entropy T*S EENTRO = 0.04997426 eigenvalues EBANDS = -2133.12646260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44605675 eV energy without entropy = -383.49603101 energy(sigma->0) = -383.46271484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1320218E-03 (-0.5876800E-06) number of electron 184.0000048 magnetization augmentation part 6.1437800 magnetization Broyden mixing: rms(total) = 0.32502E-03 rms(broyden)= 0.32309E-03 rms(prec ) = 0.35200E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6647 8.4909 5.6166 3.1476 2.5955 2.1531 2.0349 1.2834 1.2834 1.2403 1.2403 1.0082 1.0082 1.0873 1.0873 0.7579 0.7579 0.9288 0.9288 0.8288 0.6441 0.6441 0.4358 0.4358 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20754.13286731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30014947 PAW double counting = 18970.81642674 -18826.35742668 entropy T*S EENTRO = 0.04996515 eigenvalues EBANDS = -2133.09849860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44618877 eV energy without entropy = -383.49615392 energy(sigma->0) = -383.46284382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5051915E-04 (-0.2904467E-06) number of electron 184.0000048 magnetization augmentation part 6.1437837 magnetization Broyden mixing: rms(total) = 0.32620E-03 rms(broyden)= 0.32581E-03 rms(prec ) = 0.34603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6658 8.5525 5.7718 3.4688 2.6221 1.9056 1.9056 1.6684 1.6684 1.2255 1.2255 0.9845 0.9845 1.0883 1.0883 0.7572 0.7572 0.8992 0.8992 0.8491 0.8491 0.6442 0.6442 0.3149 0.4358 0.4358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20754.13850966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29999022 PAW double counting = 18970.77101524 -18826.31194371 entropy T*S EENTRO = 0.04996340 eigenvalues EBANDS = -2133.09281725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44623929 eV energy without entropy = -383.49620270 energy(sigma->0) = -383.46289376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2200112E-04 (-0.1163478E-06) number of electron 184.0000048 magnetization augmentation part 6.1437752 magnetization Broyden mixing: rms(total) = 0.22949E-03 rms(broyden)= 0.22939E-03 rms(prec ) = 0.24398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6869 8.6558 6.0808 3.6568 2.4922 2.3022 1.9582 1.9582 1.3088 1.3088 1.2686 1.0720 1.0720 1.0122 1.0122 1.0146 1.0146 0.7573 0.7573 0.9351 0.9351 0.8130 0.6442 0.6442 0.3149 0.4358 0.4358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20754.14108375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29999092 PAW double counting = 18970.88341412 -18826.42428879 entropy T*S EENTRO = 0.04996218 eigenvalues EBANDS = -2133.09031844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44626129 eV energy without entropy = -383.49622347 energy(sigma->0) = -383.46291535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1226159E-04 (-0.8733663E-07) number of electron 184.0000048 magnetization augmentation part 6.1437675 magnetization Broyden mixing: rms(total) = 0.88589E-04 rms(broyden)= 0.88203E-04 rms(prec ) = 0.97666E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6917 8.7006 6.2501 3.9428 2.4745 2.4745 1.9648 1.9648 1.3436 1.3436 1.2003 1.2003 1.0056 1.0056 1.1394 1.0645 1.0645 0.7573 0.7573 0.3149 0.4358 0.4358 0.9693 0.9693 0.6441 0.6441 0.8393 0.7701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20754.14197353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29998402 PAW double counting = 18971.01560923 -18826.55648065 entropy T*S EENTRO = 0.04996472 eigenvalues EBANDS = -2133.08943982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44627355 eV energy without entropy = -383.49623828 energy(sigma->0) = -383.46292846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9324196E-05 (-0.4241381E-07) number of electron 184.0000048 magnetization augmentation part 6.1437675 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14396.73435687 -Hartree energ DENC = -20754.14280704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29990554 PAW double counting = 18970.96820171 -18826.50904745 entropy T*S EENTRO = 0.04996347 eigenvalues EBANDS = -2133.08856157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44628288 eV energy without entropy = -383.49624635 energy(sigma->0) = -383.46293737 -------------------------------------------------------------------------------------------------------- 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 -57.5576 2 -57.3926 3 -57.9522 4 -57.6446 5 -57.5474 6 -58.0430 7 -93.0331 8 -93.4918 9 -93.0129 10 -92.7460 11 -92.7788 12 -93.1606 13 -93.5908 14 -93.1558 15 -92.8487 16 -92.8147 17 -79.3390 18 -79.6759 19 -80.4271 20 -80.2267 21 -79.5584 22 -79.8273 23 -80.5083 24 -80.2881 25 -71.9708 26 -72.2461 27 -72.1769 28 -71.9676 29 -72.1841 30 -72.3535 31 -41.6915 32 -41.5940 33 -43.3830 34 -41.1986 35 -41.1554 36 -41.2583 37 -41.7509 38 -41.7830 39 -41.7150 40 -44.7349 41 -44.6629 42 -39.7178 43 -39.7565 44 -39.6679 45 -39.7891 46 -39.7025 47 -39.8177 48 -42.9446 49 -42.9447 50 -42.7465 51 -42.8920 52 -41.8067 53 -41.7184 54 -43.5832 55 -41.4047 56 -41.3574 57 -41.4708 58 -41.8199 59 -41.8506 60 -41.7944 61 -44.8310 62 -44.7692 63 -39.9259 64 -39.8487 65 -39.8701 66 -39.8418 67 -39.7547 68 -39.8062 69 -42.9117 70 -42.9305 71 -43.0699 72 -43.0649 E-fermi : -5.2122 XC(G=0): -1.0321 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0727 2.00000 2 -24.9955 2.00000 3 -24.5237 2.00000 4 -24.4364 2.00000 5 -24.1782 2.00000 6 -24.0241 2.00000 7 -23.6739 2.00000 8 -23.4981 2.00000 9 -20.5333 2.00000 10 -20.5293 2.00000 11 -20.3477 2.00000 12 -20.3258 2.00000 13 -19.5636 2.00000 14 -19.5309 2.00000 15 -17.3246 2.00000 16 -17.2142 2.00000 17 -16.8461 2.00000 18 -16.6854 2.00000 19 -16.4280 2.00000 20 -16.2621 2.00000 21 -13.7315 2.00000 22 -13.5821 2.00000 23 -13.3904 2.00000 24 -13.2126 2.00000 25 -12.8091 2.00000 26 -12.7766 2.00000 27 -12.5693 2.00000 28 -12.5047 2.00000 29 -12.2842 2.00000 30 -12.1073 2.00000 31 -11.7311 2.00000 32 -11.5900 2.00000 33 -11.4741 2.00000 34 -11.3374 2.00000 35 -11.3172 2.00000 36 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-5.8719 2.00003 89 -5.4244 2.06071 90 -5.4131 2.05113 91 -5.3736 1.98346 92 -5.3480 1.90465 93 -0.8318 -0.00000 94 -0.7565 -0.00000 95 -0.3848 -0.00000 96 -0.3207 -0.00000 97 -0.2038 -0.00000 98 -0.1080 -0.00000 99 -0.0418 -0.00000 100 -0.0204 -0.00000 101 0.1551 0.00000 102 0.2451 0.00000 103 0.2753 0.00000 104 0.3379 0.00000 105 0.3882 0.00000 106 0.4000 0.00000 107 0.5155 0.00000 108 0.5257 0.00000 109 0.5518 0.00000 110 0.6160 0.00000 111 0.6345 0.00000 112 0.6683 0.00000 113 0.6815 0.00000 114 0.7046 0.00000 115 0.7565 0.00000 116 0.7831 0.00000 117 0.8042 0.00000 118 0.8216 0.00000 119 0.8392 0.00000 120 0.8591 0.00000 121 0.9059 0.00000 122 0.9203 0.00000 123 0.9421 0.00000 124 1.0492 0.00000 125 1.0722 0.00000 126 1.0837 0.00000 127 1.0910 0.00000 128 1.1159 0.00000 129 1.1570 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.535 17.997 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010 -0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.003 0.004 0.005 -0.002 8.431 -0.010 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.275 -3.086 0.098 0.199 -0.036 0.014 0.031 -0.006 -3.086 1.337 -0.074 -0.157 0.034 -0.008 -0.017 0.004 0.098 -0.074 1.592 -0.001 -0.005 0.138 -0.003 0.006 0.199 -0.157 -0.001 1.588 0.002 -0.003 0.131 -0.002 -0.036 0.034 -0.005 0.002 1.605 0.006 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4952.79596 3998.34494 5445.58061 634.20703 -457.22763 1315.60674 Hartree 6936.22481 6125.49947 7692.42091 543.85203 -388.54743 1278.75380 E(xc) -723.92324 -724.20168 -724.05183 0.23723 -0.30523 -0.10814 Local -13879.10438-12112.94302-15107.36460 -1172.08822 825.04417 -2597.75656 n-local -65.23961 -62.43334 -63.88469 -0.37642 0.11639 -1.87278 augment 10.89845 10.17092 10.02776 -0.31197 1.41811 -0.00657 Kinetic 2746.43177 2742.12174 2723.18018 -4.82462 19.73067 5.72176 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1535022 -10.6782290 -11.3289123 0.6950535 0.2290449 0.3382447 in kB -1.6295037 -1.9009352 -2.0167696 0.1237332 0.0407745 0.0602142 external PRESSURE = -1.8490695 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 ----------------------------------------------------------------------------------------------- 0.976E+02 -.319E+02 -.107E+03 -.965E+02 0.306E+02 0.103E+03 -.109E+01 0.131E+01 0.329E+01 -.133E-04 0.141E-04 0.447E-04 0.568E+02 0.183E+03 0.263E+02 -.565E+02 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-.285E+02 -.577E+02 -.548E+02 0.298E+02 0.644E+02 0.564E+02 -.130E+01 -.684E+01 -.161E+01 0.801E-05 0.677E-04 0.235E-05 -.762E+02 0.570E+02 -.451E+02 0.818E+02 -.611E+02 0.466E+02 -.568E+01 0.409E+01 -.150E+01 0.475E-04 -.211E-04 -.165E-04 -.703E+02 0.118E+02 0.651E+02 0.755E+02 -.103E+02 -.699E+02 -.516E+01 -.152E+01 0.482E+01 -.137E-03 -.549E-05 0.118E-03 -.346E+02 0.836E+02 -.325E+02 0.365E+02 -.890E+02 0.367E+02 -.189E+01 0.543E+01 -.426E+01 -.644E-04 0.163E-03 -.105E-03 ----------------------------------------------------------------------------------------------- 0.352E+02 -.564E+02 -.327E+02 0.711E-13 -.284E-13 -.142E-12 -.351E+02 0.563E+02 0.327E+02 0.840E-03 0.153E-02 -.453E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.32179 10.55603 4.77673 0.027544 -0.019643 0.009227 7.87633 7.94534 4.05550 -0.009717 -0.027132 0.011457 3.97257 9.12982 3.30327 -0.000733 -0.009005 -0.006954 19.52266 12.77679 7.40544 0.091359 0.042332 0.009364 16.68008 11.62372 7.52272 -0.186472 -0.109845 -0.109865 17.98872 15.50962 7.40033 -0.006535 -0.008648 -0.015022 7.93304 9.80783 4.15297 0.048926 -0.009021 -0.016208 4.92295 10.72188 3.56502 -0.020217 -0.051917 0.032888 10.67489 10.80615 5.30010 -0.058390 -0.068648 -0.053836 13.30859 9.48900 5.25732 0.162913 0.062928 0.162068 11.10903 8.45257 7.16789 -0.036177 -0.021377 -0.057119 18.34642 11.50079 6.71820 0.017757 -0.028907 -0.037297 19.42227 14.50309 6.72794 0.020335 0.050532 0.013404 19.21838 8.43376 6.64283 0.039141 0.020492 -0.001779 17.26497 6.40990 5.57694 0.018005 0.083068 0.020398 17.10944 7.32018 8.50510 0.024498 -0.038305 0.084976 8.30080 10.43850 2.67000 -0.003264 0.048156 -0.035935 9.13104 10.22825 5.21230 -0.040067 0.020495 0.012009 5.65168 11.24447 2.15120 -0.049424 0.051502 -0.065793 3.86259 11.93401 3.98759 -0.109619 0.059582 0.024508 18.18560 11.66596 5.07393 0.037263 -0.000438 0.128413 18.92809 9.99756 7.05919 0.025832 0.001670 -0.014106 19.31344 14.27487 5.07114 -0.027346 -0.001357 0.025946 20.84116 15.34226 6.96455 0.039159 -0.049753 -0.098458 11.70477 9.53812 5.92188 -0.062593 -0.066878 -0.005587 10.23000 9.20608 8.44741 0.067265 0.016889 0.024609 13.87379 11.12500 5.27670 0.429321 0.080097 -0.134481 17.85005 7.39771 6.91070 0.013947 -0.022071 -0.111531 18.16771 7.69770 9.81027 0.015804 0.073024 0.001462 18.30924 5.15449 5.01140 -0.022819 -0.034114 0.075931 5.97291 9.98393 5.65323 -0.005792 0.014454 0.020052 6.56368 11.57233 5.13596 -0.014633 -0.006336 0.002827 7.54911 10.87790 2.21800 0.027387 -0.048661 0.039438 7.71838 7.47848 5.03795 -0.015255 0.001929 0.043472 8.82607 7.55997 3.65558 0.012491 0.010409 -0.019003 7.07329 7.60985 3.38244 -0.012417 -0.014641 -0.017844 3.17840 9.26036 2.55174 -0.000170 -0.013497 0.004639 3.50313 8.78068 4.23750 0.010721 0.010997 -0.024254 4.63930 8.32864 2.94999 -0.011014 -0.002723 -0.000277 5.09141 11.70776 1.50671 0.035743 -0.026690 0.036408 3.00701 11.68351 4.37047 0.062649 0.004169 -0.031106 11.17108 11.20307 3.95868 -0.009455 0.021892 -0.071497 10.64593 11.97696 6.21740 -0.013235 0.047021 0.053199 14.07493 8.48867 6.07521 -0.018437 0.034781 -0.054415 13.39792 9.10699 3.82481 -0.088716 -0.123096 -0.138534 10.16883 7.46918 6.55767 -0.007581 -0.018586 0.026741 12.30013 7.76860 7.74583 -0.017276 0.016960 0.013842 9.28422 9.53773 8.27652 -0.048299 -0.003263 -0.018064 10.70689 9.82282 9.10244 -0.001247 -0.017043 -0.005832 14.68023 11.36424 4.68889 -0.223804 -0.072075 0.016094 14.01053 11.56225 6.18401 -0.050786 0.082856 0.168466 19.37719 12.79549 8.49862 0.067872 0.036055 0.019400 20.54634 12.41384 7.22091 0.104554 0.028801 0.019434 18.58862 12.48734 4.71969 -0.039990 -0.017593 0.030842 16.65582 11.45258 8.60895 0.125591 0.033363 -0.043413 16.10454 10.81698 7.04695 -0.299605 0.015327 0.061136 16.19427 12.58602 7.29837 -0.035715 -0.049324 0.023623 17.96505 16.51936 6.95941 0.011873 -0.029172 0.011069 18.05092 15.62106 8.49560 0.020356 -0.003278 -0.039610 17.02284 15.03093 7.17774 0.014657 -0.009190 -0.011091 19.53104 15.02838 4.50025 0.005625 0.010012 -0.009201 20.85486 16.03197 7.64089 -0.002550 0.108810 0.101872 19.55885 8.33779 5.18942 0.005164 -0.021080 0.009808 20.39493 8.02646 7.46612 -0.024233 -0.032030 -0.020561 16.01210 5.77303 6.06746 -0.025973 -0.013572 0.024505 17.01669 7.26578 4.38229 0.012346 0.010865 0.017521 15.98799 8.30098 8.61086 0.006448 -0.012990 -0.012041 16.60413 5.92482 8.67824 0.011075 0.035244 -0.004374 18.36317 8.67383 10.02735 -0.017903 -0.078267 -0.009220 18.98213 7.12095 10.01064 -0.029141 0.011372 -0.018611 19.04501 5.37271 4.34555 0.039770 0.006091 -0.033306 18.58839 4.39038 5.62423 -0.006786 0.027994 -0.034824 ----------------------------------------------------------------------------------- total drift: 0.034977 -0.036689 0.022416 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4462828791 eV energy without entropy= -383.4962463466 energy(sigma->0) = -383.46293737 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.672 1.506 0.017 2.196 3 0.672 1.504 0.017 2.192 4 0.672 1.501 0.013 2.186 5 0.673 1.511 0.017 2.201 6 0.671 1.502 0.017 2.190 7 0.667 0.961 0.334 1.962 8 0.673 0.961 0.320 1.954 9 0.678 0.964 0.267 1.909 10 0.681 0.988 0.239 1.908 11 0.679 0.981 0.235 1.895 12 0.667 0.968 0.339 1.973 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.274 1.912 15 0.679 0.980 0.235 1.893 16 0.679 0.978 0.236 1.894 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.204 20 1.245 2.945 0.010 4.200 21 1.244 2.946 0.010 4.200 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.947 0.010 4.202 25 0.974 2.198 0.006 3.178 26 0.964 2.233 0.014 3.211 27 0.971 2.221 0.015 3.207 28 0.975 2.193 0.006 3.173 29 0.962 2.238 0.014 3.213 30 0.964 2.233 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 0.163 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 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.152 0.001 0.000 0.153 46 0.152 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 0.159 0.004 0.000 0.163 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.160 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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): 712.415 User time (sec): 639.106 System time (sec): 73.308 Elapsed time (sec): 713.369 Maximum memory used (kb): 1305560. Average memory used (kb): N/A Minor page faults: 392570 Major page faults: 0 Voluntary context switches: 13344