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 05:27:44 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.266 0.397 0.276- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.136 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.640 0.488- 53 1.10 52 1.10 12 1.84 13 1.85 5 0.558 0.584 0.508- 55 1.10 57 1.11 56 1.12 12 1.83 6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.268 0.490 0.282- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.167 0.535 0.243- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.359 0.540 0.359- 42 1.48 43 1.49 18 1.65 25 1.74 10 0.444 0.472 0.350- 45 1.48 44 1.52 25 1.73 27 1.77 11 0.373 0.422 0.484- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.611 0.577 0.446- 22 1.64 21 1.67 5 1.83 4 1.84 13 0.645 0.726 0.443- 24 1.67 23 1.68 4 1.85 6 1.88 14 0.637 0.422 0.438- 64 1.49 63 1.51 22 1.64 28 1.74 15 0.573 0.321 0.367- 65 1.49 66 1.50 30 1.72 28 1.74 16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.74 28 1.76 17 0.280 0.521 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.353- 9 1.65 7 1.65 19 0.191 0.562 0.149- 40 0.97 8 1.67 20 0.132 0.595 0.271- 41 0.97 8 1.66 21 0.601 0.585 0.337- 54 0.99 12 1.67 22 0.628 0.500 0.465- 14 1.64 12 1.64 23 0.640 0.715 0.333- 61 0.97 13 1.68 24 0.692 0.768 0.458- 62 0.96 13 1.67 25 0.392 0.475 0.400- 10 1.73 9 1.74 11 1.75 26 0.344 0.460 0.569- 48 1.01 49 1.02 11 1.73 27 0.456 0.559 0.341- 51 1.02 50 1.10 10 1.77 28 0.592 0.370 0.455- 14 1.74 15 1.74 16 1.76 29 0.603 0.386 0.647- 70 1.00 69 1.01 16 1.74 30 0.606 0.258 0.328- 71 1.02 72 1.02 15 1.72 31 0.202 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.10 33 0.255 0.543 0.153- 17 0.98 34 0.261 0.373 0.341- 2 1.10 35 0.297 0.377 0.249- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.103 0.583 0.297- 20 0.97 42 0.375 0.559 0.269- 9 1.48 43 0.358 0.598 0.420- 9 1.49 44 0.473 0.427 0.408- 10 1.52 45 0.449 0.450 0.256- 10 1.48 46 0.342 0.372 0.443- 11 1.49 47 0.413 0.388 0.521- 11 1.49 48 0.313 0.477 0.557- 26 1.01 49 0.360 0.491 0.612- 26 1.02 50 0.490 0.565 0.315- 27 1.10 51 0.458 0.580 0.403- 27 1.02 52 0.643 0.641 0.561- 4 1.10 53 0.684 0.623 0.476- 4 1.10 54 0.616 0.624 0.310- 21 0.99 55 0.556 0.577 0.580- 5 1.10 56 0.545 0.537 0.477- 5 1.12 57 0.539 0.628 0.486- 5 1.11 58 0.596 0.827 0.459- 6 1.10 59 0.599 0.782 0.561- 6 1.10 60 0.564 0.752 0.473- 6 1.10 61 0.648 0.752 0.294- 23 0.97 62 0.692 0.802 0.504- 24 0.96 63 0.649 0.418 0.340- 14 1.51 64 0.677 0.402 0.492- 14 1.49 65 0.531 0.289 0.400- 15 1.49 66 0.564 0.364 0.288- 15 1.50 67 0.530 0.416 0.570- 16 1.49 68 0.550 0.297 0.574- 16 1.50 69 0.608 0.434 0.664- 29 1.01 70 0.629 0.357 0.662- 29 1.00 71 0.631 0.269 0.284- 30 1.02 72 0.616 0.220 0.369- 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) 0.214016870 0.527288100 0.323488770 0.265789850 0.396653710 0.275700390 0.135772910 0.455598340 0.225314750 0.649891930 0.640472860 0.488200970 0.558314210 0.583752110 0.507669040 0.596551790 0.776135570 0.488407670 0.267701600 0.489806900 0.282372690 0.167393350 0.535206550 0.242724070 0.358876610 0.539641300 0.358639980 0.444257470 0.472184790 0.349616190 0.373253790 0.421703830 0.483757840 0.610964100 0.577013060 0.446094250 0.644580470 0.726376940 0.442954170 0.637443770 0.422301710 0.437825190 0.572585060 0.320711360 0.367285210 0.566516770 0.366656480 0.560660750 0.280125480 0.520924350 0.183258240 0.307357850 0.511151120 0.353322590 0.191465600 0.562033170 0.148739430 0.131966300 0.595436490 0.271484990 0.601208570 0.584834360 0.336844140 0.628304560 0.500449480 0.465082030 0.639732580 0.714719550 0.332720050 0.691978440 0.768293350 0.458285640 0.392346450 0.475304600 0.399532290 0.344089870 0.459621300 0.569020120 0.456359530 0.558721220 0.340759070 0.591931260 0.370062990 0.454943360 0.603037090 0.385631300 0.647187010 0.606424520 0.257711960 0.327652080 0.202438350 0.498645350 0.381918300 0.222180900 0.578092970 0.347305250 0.255350320 0.543186460 0.152981710 0.260519450 0.373102510 0.341015520 0.297419630 0.377200400 0.249115300 0.238987270 0.379995320 0.230822710 0.109278640 0.462437100 0.175303800 0.120082880 0.438382910 0.287700340 0.157893710 0.415404290 0.201790150 0.172581460 0.584949950 0.105680940 0.103457410 0.583024660 0.297125610 0.375218770 0.559348770 0.269331540 0.358207130 0.598057210 0.419902020 0.472508400 0.427015720 0.407922660 0.449005550 0.449988960 0.256118990 0.342024060 0.372374400 0.442899470 0.413279180 0.387813990 0.521493770 0.312751590 0.476500120 0.557135040 0.360070280 0.490884370 0.612160950 0.490252990 0.565121180 0.314797110 0.458035570 0.579522030 0.403111650 0.643429880 0.640544910 0.560620350 0.684035970 0.622928300 0.476360490 0.615664970 0.624413770 0.310096090 0.556447310 0.577027290 0.580328930 0.544507440 0.537145840 0.476907850 0.538770810 0.628107540 0.485768030 0.595619270 0.826509220 0.458700130 0.598504830 0.781801900 0.561401350 0.564384840 0.752194120 0.473348680 0.647739410 0.751776390 0.294265280 0.692147450 0.802383430 0.503659920 0.648641890 0.417616570 0.340206160 0.676708010 0.402376720 0.492397740 0.530540410 0.289426100 0.400020010 0.564078990 0.364000490 0.287612700 0.529546690 0.415693190 0.570304790 0.550141530 0.296599500 0.573603640 0.608398740 0.434017040 0.663631340 0.629266340 0.356559930 0.662159260 0.631278850 0.269198670 0.284310730 0.616041980 0.219534490 0.368928970 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) 0.21401687 0.52728810 0.32348877 0.26578985 0.39665371 0.27570039 0.13577291 0.45559834 0.22531475 0.64989193 0.64047286 0.48820097 0.55831421 0.58375211 0.50766904 0.59655179 0.77613557 0.48840767 0.26770160 0.48980690 0.28237269 0.16739335 0.53520655 0.24272407 0.35887661 0.53964130 0.35863998 0.44425747 0.47218479 0.34961619 0.37325379 0.42170383 0.48375784 0.61096410 0.57701306 0.44609425 0.64458047 0.72637694 0.44295417 0.63744377 0.42230171 0.43782519 0.57258506 0.32071136 0.36728521 0.56651677 0.36665648 0.56066075 0.28012548 0.52092435 0.18325824 0.30735785 0.51115112 0.35332259 0.19146560 0.56203317 0.14873943 0.13196630 0.59543649 0.27148499 0.60120857 0.58483436 0.33684414 0.62830456 0.50044948 0.46508203 0.63973258 0.71471955 0.33272005 0.69197844 0.76829335 0.45828564 0.39234645 0.47530460 0.39953229 0.34408987 0.45962130 0.56902012 0.45635953 0.55872122 0.34075907 0.59193126 0.37006299 0.45494336 0.60303709 0.38563130 0.64718701 0.60642452 0.25771196 0.32765208 0.20243835 0.49864535 0.38191830 0.22218090 0.57809297 0.34730525 0.25535032 0.54318646 0.15298171 0.26051945 0.37310251 0.34101552 0.29741963 0.37720040 0.24911530 0.23898727 0.37999532 0.23082271 0.10927864 0.46243710 0.17530380 0.12008288 0.43838291 0.28770034 0.15789371 0.41540429 0.20179015 0.17258146 0.58494995 0.10568094 0.10345741 0.58302466 0.29712561 0.37521877 0.55934877 0.26933154 0.35820713 0.59805721 0.41990202 0.47250840 0.42701572 0.40792266 0.44900555 0.44998896 0.25611899 0.34202406 0.37237440 0.44289947 0.41327918 0.38781399 0.52149377 0.31275159 0.47650012 0.55713504 0.36007028 0.49088437 0.61216095 0.49025299 0.56512118 0.31479711 0.45803557 0.57952203 0.40311165 0.64342988 0.64054491 0.56062035 0.68403597 0.62292830 0.47636049 0.61566497 0.62441377 0.31009609 0.55644731 0.57702729 0.58032893 0.54450744 0.53714584 0.47690785 0.53877081 0.62810754 0.48576803 0.59561927 0.82650922 0.45870013 0.59850483 0.78180190 0.56140135 0.56438484 0.75219412 0.47334868 0.64773941 0.75177639 0.29426528 0.69214745 0.80238343 0.50365992 0.64864189 0.41761657 0.34020616 0.67670801 0.40237672 0.49239774 0.53054041 0.28942610 0.40002001 0.56407899 0.36400049 0.28761270 0.52954669 0.41569319 0.57030479 0.55014153 0.29659950 0.57360364 0.60839874 0.43401704 0.66363134 0.62926634 0.35655993 0.66215926 0.63127885 0.26919867 0.28431073 0.61604198 0.21953449 0.36892897 position of ions in cartesian coordinates (Angst): 6.42050610 10.54576200 4.85233155 7.97369550 7.93307420 4.13550585 4.07318730 9.11196680 3.37972125 19.49675790 12.80945720 7.32301455 16.74942630 11.67504220 7.61503560 17.89655370 15.52271140 7.32611505 8.03104800 9.79613800 4.23559035 5.02180050 10.70413100 3.64086105 10.76629830 10.79282600 5.37959970 13.32772410 9.44369580 5.24424285 11.19761370 8.43407660 7.25636760 18.32892300 11.54026120 6.69141375 19.33741410 14.52753880 6.64431255 19.12331310 8.44603420 6.56737785 17.17755180 6.41422720 5.50927815 16.99550310 7.33312960 8.40991125 8.40376440 10.41848700 2.74887360 9.22073550 10.22302240 5.29983885 5.74396800 11.24066340 2.23109145 3.95898900 11.90872980 4.07227485 18.03625710 11.69668720 5.05266210 18.84913680 10.00898960 6.97623045 19.19197740 14.29439100 4.99080075 20.75935320 15.36586700 6.87428460 11.77039350 9.50609200 5.99298435 10.32269610 9.19242600 8.53530180 13.69078590 11.17442440 5.11138605 17.75793780 7.40125980 6.82415040 18.09111270 7.71262600 9.70780515 18.19273560 5.15423920 4.91478120 6.07315050 9.97290700 5.72877450 6.66542700 11.56185940 5.20957875 7.66050960 10.86372920 2.29472565 7.81558350 7.46205020 5.11523280 8.92258890 7.54400800 3.73672950 7.16961810 7.59990640 3.46234065 3.27835920 9.24874200 2.62955700 3.60248640 8.76765820 4.31550510 4.73681130 8.30808580 3.02685225 5.17744380 11.69899900 1.58521410 3.10372230 11.66049320 4.45688415 11.25656310 11.18697540 4.03997310 10.74621390 11.96114420 6.29853030 14.17525200 8.54031440 6.11883990 13.47016650 8.99977920 3.84178485 10.26072180 7.44748800 6.64349205 12.39837540 7.75627980 7.82240655 9.38254770 9.53000240 8.35702560 10.80210840 9.81768740 9.18241425 14.70758970 11.30242360 4.72195665 13.74106710 11.59044060 6.04667475 19.30289640 12.81089820 8.40930525 20.52107910 12.45856600 7.14540735 18.46994910 12.48827540 4.65144135 16.69341930 11.54054580 8.70493395 16.33522320 10.74291680 7.15361775 16.16312430 12.56215080 7.28652045 17.86857810 16.53018440 6.88050195 17.95514490 15.63603800 8.42102025 16.93154520 15.04388240 7.10023020 19.43218230 15.03552780 4.41397920 20.76442350 16.04766860 7.55489880 19.45925670 8.35233140 5.10309240 20.30124030 8.04753440 7.38596610 15.91621230 5.78852200 6.00030015 16.92236970 7.28000980 4.31419050 15.88640070 8.31386380 8.55457185 16.50424590 5.93199000 8.60405460 18.25196220 8.68034080 9.95447010 18.87799020 7.13119860 9.93238890 18.93836550 5.38397340 4.26466095 18.48125940 4.39068980 5.53393455 -------------------------------------------------------------------------------------------------------- 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 562997. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7965. 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 2379 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) : 0.1447017E+04 (-0.4421815E+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 = 14605.10841970 -Hartree energ DENC = -20123.81309595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98639251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02724271 eigenvalues EBANDS = -1104.14219519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.01671597 eV energy without entropy = 1446.98947326 energy(sigma->0) = 1447.00763507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215650E+04 (-0.1138589E+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 = 14605.10841970 -Hartree energ DENC = -20123.81309595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98639251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05535127 eigenvalues EBANDS = -2319.81991991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.36709981 eV energy without entropy = 231.31174854 energy(sigma->0) = 231.34864939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5961251E+03 (-0.5927998E+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 = 14605.10841970 -Hartree energ DENC = -20123.81309595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98639251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02356958 eigenvalues EBANDS = -2915.91321262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.75797459 eV energy without entropy = -364.78154417 energy(sigma->0) = -364.76583112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6790690E+02 (-0.6766734E+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 = 14605.10841970 -Hartree energ DENC = -20123.81309595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98639251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03669381 eigenvalues EBANDS = -2983.83323434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.66487208 eV energy without entropy = -432.70156589 energy(sigma->0) = -432.67710335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1525134E+01 (-0.1522265E+01) number of electron 184.0000091 magnetization augmentation part 8.2610634 magnetization Broyden mixing: rms(total) = 0.42601E+01 rms(broyden)= 0.42577E+01 rms(prec ) = 0.44200E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20123.81309595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98639251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03728599 eigenvalues EBANDS = -2985.35896034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.19000590 eV energy without entropy = -434.22729189 energy(sigma->0) = -434.20243456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4576161E+02 (-0.1482842E+02) number of electron 184.0000071 magnetization augmentation part 6.3584575 magnetization Broyden mixing: rms(total) = 0.20775E+01 rms(broyden)= 0.20767E+01 rms(prec ) = 0.21156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20551.62216967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.20617181 PAW double counting = 10134.38329330 -9988.87814293 entropy T*S EENTRO = 0.04167140 eigenvalues EBANDS = -2531.90934750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.42839830 eV energy without entropy = -388.47006970 energy(sigma->0) = -388.44228876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3437235E+01 (-0.1273978E+01) number of electron 184.0000069 magnetization augmentation part 6.0747139 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 1.2900 1.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20693.26237375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31907273 PAW double counting = 15021.45326301 -14876.64942279 entropy T*S EENTRO = 0.02513463 eigenvalues EBANDS = -2394.22696258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.99116345 eV energy without entropy = -385.01629808 energy(sigma->0) = -384.99954166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1462764E+01 (-0.2184879E+00) number of electron 184.0000068 magnetization augmentation part 6.1699312 magnetization Broyden mixing: rms(total) = 0.42677E+00 rms(broyden)= 0.42671E+00 rms(prec ) = 0.44583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2664 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20767.05496032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33295433 PAW double counting = 17270.30434336 -17125.70961888 entropy T*S EENTRO = 0.03206051 eigenvalues EBANDS = -2322.78330346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52839916 eV energy without entropy = -383.56045967 energy(sigma->0) = -383.53908600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5588772E+00 (-0.9573813E-01) number of electron 184.0000068 magnetization augmentation part 6.1437610 magnetization Broyden mixing: rms(total) = 0.11184E+00 rms(broyden)= 0.11172E+00 rms(prec ) = 0.13222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.2943 1.1179 0.9782 0.9782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20849.70620338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43921408 PAW double counting = 18947.58902814 -18803.29150672 entropy T*S EENTRO = 0.03340127 eigenvalues EBANDS = -2243.38358066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96952197 eV energy without entropy = -383.00292324 energy(sigma->0) = -382.98065573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4887418E-01 (-0.3823261E-01) number of electron 184.0000068 magnetization augmentation part 6.1313831 magnetization Broyden mixing: rms(total) = 0.97885E-01 rms(broyden)= 0.97721E-01 rms(prec ) = 0.11457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1977 2.3105 1.1501 0.9394 0.7943 0.7943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20869.76099024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97364158 PAW double counting = 19024.76011124 -18880.43345302 entropy T*S EENTRO = 0.03836638 eigenvalues EBANDS = -2223.84844903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92064779 eV energy without entropy = -382.95901417 energy(sigma->0) = -382.93343659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3695803E-01 (-0.9143271E-02) number of electron 184.0000067 magnetization augmentation part 6.1290231 magnetization Broyden mixing: rms(total) = 0.63779E-01 rms(broyden)= 0.63664E-01 rms(prec ) = 0.81248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2283 2.1654 1.7473 1.0813 1.0813 0.6471 0.6471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20877.60205476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13756178 PAW double counting = 19044.25262601 -18899.90149956 entropy T*S EENTRO = 0.04511167 eigenvalues EBANDS = -2216.16556019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88368977 eV energy without entropy = -382.92880143 energy(sigma->0) = -382.89872699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2840164E-01 (-0.6547454E-02) number of electron 184.0000068 magnetization augmentation part 6.1305515 magnetization Broyden mixing: rms(total) = 0.56164E-01 rms(broyden)= 0.56046E-01 rms(prec ) = 0.69805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2211 2.1431 2.1431 1.0685 1.0685 0.8530 0.8530 0.4185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20897.21614927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43691642 PAW double counting = 19026.11478618 -18881.69161890 entropy T*S EENTRO = 0.05190457 eigenvalues EBANDS = -2196.90125242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85528813 eV energy without entropy = -382.90719270 energy(sigma->0) = -382.87258965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.7118153E-02 (-0.3142510E-02) number of electron 184.0000068 magnetization augmentation part 6.1277754 magnetization Broyden mixing: rms(total) = 0.62847E-01 rms(broyden)= 0.62704E-01 rms(prec ) = 0.74468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2210 2.4878 2.4878 1.0754 1.0754 0.8328 0.8328 0.4882 0.4882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20909.41839452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65008809 PAW double counting = 19021.14206690 -18876.69936471 entropy T*S EENTRO = 0.05458393 eigenvalues EBANDS = -2184.92727498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84816997 eV energy without entropy = -382.90275391 energy(sigma->0) = -382.86636462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1216480E-01 (-0.4716858E-02) number of electron 184.0000067 magnetization augmentation part 6.1256595 magnetization Broyden mixing: rms(total) = 0.44706E-01 rms(broyden)= 0.44514E-01 rms(prec ) = 0.52766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 2.5747 2.5747 1.0906 1.0906 0.8601 0.7327 0.7327 0.4922 0.4922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20923.73225412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86964707 PAW double counting = 19013.91450495 -18869.43991757 entropy T*S EENTRO = 0.05007014 eigenvalues EBANDS = -2170.84818094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83600518 eV energy without entropy = -382.88607532 energy(sigma->0) = -382.85269522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5219839E-03 (-0.2230611E-02) number of electron 184.0000068 magnetization augmentation part 6.1247376 magnetization Broyden mixing: rms(total) = 0.21050E-01 rms(broyden)= 0.20890E-01 rms(prec ) = 0.29265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2347 3.0386 2.6207 1.1996 1.1996 0.9479 0.9479 0.7370 0.7370 0.4591 0.4591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20929.60840750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93655096 PAW double counting = 19004.87084676 -18860.38906773 entropy T*S EENTRO = 0.05093548 eigenvalues EBANDS = -2165.04751043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83652716 eV energy without entropy = -382.88746264 energy(sigma->0) = -382.85350565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7687955E-02 (-0.7020869E-03) number of electron 184.0000068 magnetization augmentation part 6.1233025 magnetization Broyden mixing: rms(total) = 0.18152E-01 rms(broyden)= 0.18129E-01 rms(prec ) = 0.23187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 3.4185 2.5006 1.1903 1.1903 1.0961 0.9459 0.9459 0.6483 0.6483 0.4660 0.4660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20942.03715735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06494230 PAW double counting = 18980.81407997 -18836.31876630 entropy T*S EENTRO = 0.04981050 eigenvalues EBANDS = -2152.76724953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84421512 eV energy without entropy = -382.89402562 energy(sigma->0) = -382.86081862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4645628E-02 (-0.2570041E-03) number of electron 184.0000068 magnetization augmentation part 6.1231046 magnetization Broyden mixing: rms(total) = 0.12277E-01 rms(broyden)= 0.12251E-01 rms(prec ) = 0.16326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 3.5677 2.5276 1.3740 1.3740 0.9756 0.9756 0.9406 0.6677 0.6677 0.4688 0.4688 0.4978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20947.07497827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11520959 PAW double counting = 18976.89745544 -18832.39982702 entropy T*S EENTRO = 0.04984195 eigenvalues EBANDS = -2147.78668773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84886074 eV energy without entropy = -382.89870269 energy(sigma->0) = -382.86547473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9340358E-02 (-0.1109281E-03) number of electron 184.0000068 magnetization augmentation part 6.1225559 magnetization Broyden mixing: rms(total) = 0.96634E-02 rms(broyden)= 0.96329E-02 rms(prec ) = 0.12646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 4.9043 2.3956 2.3956 1.2092 1.2092 1.0832 1.0832 0.6580 0.6580 0.6933 0.4654 0.4654 0.5359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20952.06170917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13454210 PAW double counting = 18967.44095096 -18822.94250926 entropy T*S EENTRO = 0.05043252 eigenvalues EBANDS = -2142.83003356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85820110 eV energy without entropy = -382.90863362 energy(sigma->0) = -382.87501194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1067653E-01 (-0.2237503E-03) number of electron 184.0000068 magnetization augmentation part 6.1224885 magnetization Broyden mixing: rms(total) = 0.10638E-01 rms(broyden)= 0.10597E-01 rms(prec ) = 0.12011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 5.4620 2.6316 2.4613 1.2052 1.0881 1.0881 1.0185 1.0185 0.6387 0.6387 0.4708 0.4708 0.5919 0.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20959.37872713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17369418 PAW double counting = 18961.52852911 -18817.02665180 entropy T*S EENTRO = 0.04998608 eigenvalues EBANDS = -2135.56583338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86887763 eV energy without entropy = -382.91886371 energy(sigma->0) = -382.88553966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4308919E-02 (-0.9407007E-04) number of electron 184.0000068 magnetization augmentation part 6.1227177 magnetization Broyden mixing: rms(total) = 0.73870E-02 rms(broyden)= 0.73447E-02 rms(prec ) = 0.83247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 5.7798 2.6423 2.5129 1.2134 1.2134 1.1097 1.0898 1.0898 0.6638 0.6638 0.6705 0.6705 0.4706 0.4706 0.4025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20960.76643645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17336494 PAW double counting = 18960.56951302 -18816.06791232 entropy T*S EENTRO = 0.05015894 eigenvalues EBANDS = -2134.18199999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87318655 eV energy without entropy = -382.92334549 energy(sigma->0) = -382.88990620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5060209E-02 (-0.3386274E-04) number of electron 184.0000068 magnetization augmentation part 6.1224593 magnetization Broyden mixing: rms(total) = 0.81515E-02 rms(broyden)= 0.81433E-02 rms(prec ) = 0.90231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 6.1788 3.0234 2.4101 1.7062 1.2739 1.2739 1.0840 1.0840 0.7887 0.7887 0.6794 0.6068 0.6068 0.4693 0.4693 0.4321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20961.74979390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17306620 PAW double counting = 18964.96923775 -18820.46788474 entropy T*S EENTRO = 0.05032230 eigenvalues EBANDS = -2133.20331967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87824676 eV energy without entropy = -382.92856906 energy(sigma->0) = -382.89502086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5752191E-02 (-0.3830819E-04) number of electron 184.0000068 magnetization augmentation part 6.1223570 magnetization Broyden mixing: rms(total) = 0.34596E-02 rms(broyden)= 0.34472E-02 rms(prec ) = 0.39332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 6.9140 3.3455 2.3103 2.3103 1.1939 1.1939 1.0668 1.0668 0.7898 0.7898 0.8543 0.6291 0.6291 0.6943 0.4696 0.4696 0.4308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20962.60705460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16469340 PAW double counting = 18970.17021468 -18825.66832160 entropy T*S EENTRO = 0.05014090 eigenvalues EBANDS = -2132.34379703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88399895 eV energy without entropy = -382.93413985 energy(sigma->0) = -382.90071258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2259443E-02 (-0.1125196E-04) number of electron 184.0000068 magnetization augmentation part 6.1223728 magnetization Broyden mixing: rms(total) = 0.16197E-02 rms(broyden)= 0.16091E-02 rms(prec ) = 0.19240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 7.2003 3.5648 2.2548 2.2548 1.3421 1.3421 1.1782 1.1782 0.8222 0.8222 0.8955 0.8111 0.8111 0.6266 0.6266 0.4696 0.4696 0.4296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.01650589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16097075 PAW double counting = 18970.83111522 -18826.32845485 entropy T*S EENTRO = 0.05005125 eigenvalues EBANDS = -2131.93356018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88625839 eV energy without entropy = -382.93630965 energy(sigma->0) = -382.90294214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1609886E-02 (-0.6331062E-05) number of electron 184.0000068 magnetization augmentation part 6.1224902 magnetization Broyden mixing: rms(total) = 0.14540E-02 rms(broyden)= 0.14466E-02 rms(prec ) = 0.16898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5548 7.7443 4.0939 2.4389 2.4389 1.2902 1.2902 1.2712 1.1143 1.1143 0.8613 0.8613 0.8531 0.8531 0.6263 0.6263 0.6937 0.4696 0.4696 0.4299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.12152411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15669564 PAW double counting = 18970.46716502 -18825.96425513 entropy T*S EENTRO = 0.05000247 eigenvalues EBANDS = -2131.82607747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88786828 eV energy without entropy = -382.93787075 energy(sigma->0) = -382.90453577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1049719E-02 (-0.3632108E-05) number of electron 184.0000068 magnetization augmentation part 6.1224559 magnetization Broyden mixing: rms(total) = 0.74513E-03 rms(broyden)= 0.74445E-03 rms(prec ) = 0.87909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5729 7.9111 4.2324 2.4885 2.4885 1.6450 1.6450 1.0611 1.0611 1.1008 1.1008 0.9496 0.8156 0.8156 0.7623 0.7623 0.6248 0.6248 0.4696 0.4696 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.24319061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15577006 PAW double counting = 18971.25350850 -18826.75073905 entropy T*S EENTRO = 0.05003615 eigenvalues EBANDS = -2131.70442835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88891800 eV energy without entropy = -382.93895415 energy(sigma->0) = -382.90559671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4513267E-03 (-0.1570567E-05) number of electron 184.0000068 magnetization augmentation part 6.1223806 magnetization Broyden mixing: rms(total) = 0.19134E-02 rms(broyden)= 0.19112E-02 rms(prec ) = 0.20908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6177 8.2586 4.8936 2.6232 2.6232 1.7509 1.7509 1.1161 1.1161 1.1403 1.1403 0.8432 0.8432 0.8503 0.8503 0.8460 0.6265 0.6265 0.7032 0.4696 0.4696 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.28149277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15560828 PAW double counting = 18971.01065873 -18826.50804122 entropy T*S EENTRO = 0.05004170 eigenvalues EBANDS = -2131.66626935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88936933 eV energy without entropy = -382.93941103 energy(sigma->0) = -382.90604989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3637957E-03 (-0.2271099E-05) number of electron 184.0000068 magnetization augmentation part 6.1223472 magnetization Broyden mixing: rms(total) = 0.30954E-03 rms(broyden)= 0.29468E-03 rms(prec ) = 0.35627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6143 8.3034 5.1419 2.7659 2.6172 2.0298 1.1836 1.1836 1.2250 1.2250 1.2188 1.2188 0.8249 0.8249 0.8891 0.7965 0.7965 0.6264 0.6264 0.4696 0.4696 0.6477 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.30719836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15519585 PAW double counting = 18970.93691041 -18826.43443112 entropy T*S EENTRO = 0.05004958 eigenvalues EBANDS = -2131.64038478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88973312 eV energy without entropy = -382.93978270 energy(sigma->0) = -382.90641631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1056117E-03 (-0.6441031E-06) number of electron 184.0000068 magnetization augmentation part 6.1223439 magnetization Broyden mixing: rms(total) = 0.66193E-03 rms(broyden)= 0.65884E-03 rms(prec ) = 0.71783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6155 8.3156 5.2593 2.8027 2.8027 1.7975 1.7975 1.4479 1.1781 1.1781 1.1923 1.1923 0.8161 0.8161 0.6267 0.6267 0.4696 0.4696 0.8258 0.8258 0.8790 0.7039 0.7039 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.31549679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15503093 PAW double counting = 18970.63725094 -18826.13473846 entropy T*S EENTRO = 0.05005050 eigenvalues EBANDS = -2131.63206115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88983873 eV energy without entropy = -382.93988924 energy(sigma->0) = -382.90652223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9936753E-04 (-0.2713208E-06) number of electron 184.0000068 magnetization augmentation part 6.1223773 magnetization Broyden mixing: rms(total) = 0.52745E-03 rms(broyden)= 0.52730E-03 rms(prec ) = 0.57506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6435 8.4850 5.7901 3.2042 2.6197 2.0847 2.0847 1.2465 1.2465 1.1163 1.1163 1.1383 0.9994 0.9994 0.8359 0.8359 0.6264 0.6264 0.4696 0.4696 0.8036 0.8036 0.7062 0.7062 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.32828796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15476042 PAW double counting = 18970.21436190 -18825.71175611 entropy T*S EENTRO = 0.05003977 eigenvalues EBANDS = -2131.61918142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88993810 eV energy without entropy = -382.93997787 energy(sigma->0) = -382.90661802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3859786E-04 (-0.1612466E-06) number of electron 184.0000068 magnetization augmentation part 6.1223774 magnetization Broyden mixing: rms(total) = 0.16244E-03 rms(broyden)= 0.16048E-03 rms(prec ) = 0.18090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6533 8.5460 5.9923 3.5173 2.5164 2.1839 1.8985 1.5094 1.1997 1.1997 1.3140 1.0592 1.0592 0.9677 0.9677 0.8248 0.8248 0.8514 0.8514 0.6265 0.6265 0.4696 0.4696 0.7520 0.6743 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.33780388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15482188 PAW double counting = 18970.22260650 -18825.72002795 entropy T*S EENTRO = 0.05004325 eigenvalues EBANDS = -2131.60974180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88997670 eV energy without entropy = -382.94001995 energy(sigma->0) = -382.90665778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2862177E-04 (-0.1014779E-06) number of electron 184.0000068 magnetization augmentation part 6.1223649 magnetization Broyden mixing: rms(total) = 0.11526E-03 rms(broyden)= 0.11474E-03 rms(prec ) = 0.13277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6724 8.6817 6.3219 3.8290 2.5100 2.4123 1.9558 1.5080 1.2029 1.2029 1.2157 1.2157 1.0884 1.0884 0.9914 0.9914 0.8305 0.8305 0.6265 0.6265 0.4696 0.4696 0.7803 0.7803 0.7450 0.6797 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.35030272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15507506 PAW double counting = 18970.30411731 -18825.80156941 entropy T*S EENTRO = 0.05004204 eigenvalues EBANDS = -2131.59749290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89000532 eV energy without entropy = -382.94004736 energy(sigma->0) = -382.90668600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1615870E-04 (-0.6131161E-07) number of electron 184.0000068 magnetization augmentation part 6.1223647 magnetization Broyden mixing: rms(total) = 0.85689E-04 rms(broyden)= 0.85368E-04 rms(prec ) = 0.95593E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6889 8.7789 6.5131 4.1061 2.6549 2.6549 1.7458 1.7458 1.4265 1.4265 1.1709 1.1709 1.0714 1.0714 0.8246 0.8246 0.8874 0.8874 0.6265 0.6265 0.4696 0.4696 0.9051 0.9051 0.4298 0.7564 0.7564 0.6943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.35635402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15509611 PAW double counting = 18970.33723856 -18825.83468842 entropy T*S EENTRO = 0.05004813 eigenvalues EBANDS = -2131.59148715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89002148 eV energy without entropy = -382.94006961 energy(sigma->0) = -382.90670419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9242758E-05 (-0.3025647E-07) number of electron 184.0000068 magnetization augmentation part 6.1223647 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14605.10841970 -Hartree energ DENC = -20963.36094581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15516350 PAW double counting = 18970.40075662 -18825.89821263 entropy T*S EENTRO = 0.05004862 eigenvalues EBANDS = -2131.58696631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89003072 eV energy without entropy = -382.94007934 energy(sigma->0) = -382.90671359 -------------------------------------------------------------------------------------------------------- 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 -57.5127 2 -57.3600 3 -57.9309 4 -57.6421 5 -57.5464 6 -58.0605 7 -92.9839 8 -93.4458 9 -92.9209 10 -92.7542 11 -92.8088 12 -93.1381 13 -93.6278 14 -93.2060 15 -92.8258 16 -92.9505 17 -79.3001 18 -79.6006 19 -80.3853 20 -80.1862 21 -79.5649 22 -79.8919 23 -80.5190 24 -80.3028 25 -71.9668 26 -72.3350 27 -72.0517 28 -72.0489 29 -72.2931 30 -72.3534 31 -41.6586 32 -41.5568 33 -43.3857 34 -41.1704 35 -41.1230 36 -41.2275 37 -41.7309 38 -41.7627 39 -41.6933 40 -44.6721 41 -44.6311 42 -39.5864 43 -39.7526 44 -39.6680 45 -39.8544 46 -39.6860 47 -39.8622 48 -43.0314 49 -43.0010 50 -42.0019 51 -42.6395 52 -41.8616 53 -41.7814 54 -43.5201 55 -41.4634 56 -41.3218 57 -41.3527 58 -41.8350 59 -41.8558 60 -41.7924 61 -44.8500 62 -44.8166 63 -39.8868 64 -39.8887 65 -39.8547 66 -39.7387 67 -39.9327 68 -39.8907 69 -43.0714 70 -43.1661 71 -43.0778 72 -43.0066 E-fermi : -5.2776 XC(G=0): -1.0295 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0880 2.00000 2 -24.9517 2.00000 3 -24.5558 2.00000 4 -24.3924 2.00000 5 -24.2064 2.00000 6 -23.9779 2.00000 7 -23.6790 2.00000 8 -23.4551 2.00000 9 -20.5883 2.00000 10 -20.5469 2.00000 11 -20.4159 2.00000 12 -20.2150 2.00000 13 -19.6698 2.00000 14 -19.4224 2.00000 15 -17.3866 2.00000 16 -17.1858 2.00000 17 -16.8960 2.00000 18 -16.6564 2.00000 19 -16.4265 2.00000 20 -16.2295 2.00000 21 -13.7609 2.00000 22 -13.5464 2.00000 23 -13.4378 2.00000 24 -13.1704 2.00000 25 -12.8371 2.00000 26 -12.7889 2.00000 27 -12.5747 2.00000 28 -12.4640 2.00000 29 -12.2965 2.00000 30 -12.0363 2.00000 31 -11.7392 2.00000 32 -11.5301 2.00000 33 -11.5057 2.00000 34 -11.4387 2.00000 35 -11.3960 2.00000 36 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-5.7914 2.00169 89 -5.4987 2.06577 90 -5.4570 2.02173 91 -5.4455 1.99886 92 -5.4154 1.91172 93 -0.8378 -0.00000 94 -0.7369 -0.00000 95 -0.4271 -0.00000 96 -0.3343 -0.00000 97 -0.2223 -0.00000 98 -0.1123 -0.00000 99 -0.0560 -0.00000 100 -0.0188 -0.00000 101 0.1588 0.00000 102 0.2151 0.00000 103 0.2329 0.00000 104 0.3318 0.00000 105 0.3841 0.00000 106 0.3932 0.00000 107 0.4869 0.00000 108 0.5087 0.00000 109 0.5278 0.00000 110 0.6031 0.00000 111 0.6118 0.00000 112 0.6624 0.00000 113 0.6915 0.00000 114 0.7054 0.00000 115 0.7604 0.00000 116 0.7805 0.00000 117 0.7991 0.00000 118 0.8234 0.00000 119 0.8400 0.00000 120 0.8721 0.00000 121 0.9013 0.00000 122 0.9169 0.00000 123 0.9640 0.00000 124 1.0310 0.00000 125 1.0675 0.00000 126 1.0755 0.00000 127 1.1025 0.00000 128 1.1075 0.00000 129 1.1502 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 10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.531 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005 0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.002 -0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426 -0.004 -0.005 8.438 -0.003 0.005 -18.647 0.005 -0.010 -0.010 -0.014 -0.003 8.433 -0.002 0.005 -18.638 0.003 0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.624 total augmentation occupancy for first ion, spin component: 1 7.283 -3.091 0.094 0.197 -0.034 0.014 0.031 -0.006 -3.091 1.339 -0.071 -0.156 0.033 -0.008 -0.017 0.003 0.094 -0.071 1.593 -0.001 -0.006 0.138 -0.003 0.006 0.197 -0.156 -0.001 1.588 0.003 -0.003 0.131 -0.002 -0.034 0.033 -0.006 0.003 1.609 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 0.003 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 4830.44658 4190.88056 5583.76875 619.14740 -474.06008 1252.25126 Hartree 6817.01974 6309.55837 7836.77754 551.73322 -408.70212 1231.12137 E(xc) -723.67533 -724.05076 -723.93775 0.17288 -0.33827 -0.12689 Local -13634.40567-12491.24842-15393.01969 -1169.59985 863.53712 -2487.34714 n-local -64.41404 -60.64527 -62.00003 -1.39264 1.04434 -2.95181 augment 10.70165 10.13871 9.88265 -0.23419 1.31668 0.06076 Kinetic 2744.41527 2741.69221 2723.02988 1.33226 18.13298 8.03418 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.1490661 -10.9118440 -12.7359033 1.1590818 0.9306494 1.0417356 in kB -1.2726746 -1.9425232 -2.2672417 0.2063394 0.1656739 0.1854495 external PRESSURE = -1.8274799 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 ----------------------------------------------------------------------------------------------- 0.100E+03 -.325E+02 -.106E+03 -.990E+02 0.312E+02 0.103E+03 -.107E+01 0.124E+01 0.329E+01 0.148E-03 -.460E-04 0.670E-04 0.592E+02 0.184E+03 0.265E+02 -.589E+02 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-.268E+02 -.576E+02 -.570E+02 0.279E+02 0.648E+02 0.590E+02 -.109E+01 -.700E+01 -.185E+01 -.460E-04 -.155E-03 -.246E-04 -.762E+02 0.586E+02 -.470E+02 0.825E+02 -.633E+02 0.489E+02 -.583E+01 0.439E+01 -.175E+01 -.150E-03 0.126E-03 -.229E-04 -.713E+02 0.112E+02 0.644E+02 0.766E+02 -.958E+01 -.692E+02 -.524E+01 -.160E+01 0.472E+01 0.276E-03 0.109E-03 -.227E-03 -.351E+02 0.832E+02 -.322E+02 0.370E+02 -.883E+02 0.362E+02 -.190E+01 0.529E+01 -.419E+01 0.101E-03 -.247E-03 0.228E-03 ----------------------------------------------------------------------------------------------- 0.280E+02 -.509E+02 -.363E+02 0.639E-13 -.227E-12 0.213E-13 -.280E+02 0.508E+02 0.363E+02 -.552E-03 0.180E-02 0.118E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.42051 10.54576 4.85233 0.019505 -0.050135 0.003083 7.97370 7.93307 4.13551 0.000755 -0.043399 0.015765 4.07319 9.11197 3.37972 -0.005137 -0.008548 -0.010912 19.49676 12.80946 7.32301 0.278628 0.104943 0.084545 16.74943 11.67504 7.61504 -0.860241 -0.455741 -0.636304 17.89655 15.52271 7.32612 0.035490 -0.048916 -0.026961 8.03105 9.79614 4.23559 0.065340 -0.003023 -0.062993 5.02180 10.70413 3.64086 -0.008826 -0.021976 0.077562 10.76630 10.79283 5.37960 -0.223957 -0.028890 -0.206011 13.32772 9.44370 5.24424 0.480505 0.700000 0.428331 11.19761 8.43408 7.25637 -0.073817 -0.109082 -0.194843 18.32892 11.54026 6.69141 -0.137094 -0.006911 -0.388452 19.33741 14.52754 6.64431 0.061835 0.065564 0.011566 19.12331 8.44603 6.56738 0.136349 -0.045248 -0.257898 17.17755 6.41423 5.50928 -0.298066 0.098876 -0.410047 16.99550 7.33313 8.40991 0.481588 -0.141680 0.413644 8.40376 10.41849 2.74887 0.065348 0.003595 0.030278 9.22074 10.22302 5.29984 -0.189344 0.001535 0.032191 5.74397 11.24066 2.23109 -0.080218 0.088423 -0.172898 3.95899 11.90873 4.07227 -0.159495 0.104485 0.039184 18.03626 11.69669 5.05266 0.242245 0.191400 0.275574 18.84914 10.00899 6.97623 0.148540 0.000489 0.071988 19.19198 14.29439 4.99080 0.044744 0.006023 0.060523 20.75935 15.36587 6.87428 -0.027085 -0.103235 -0.234632 11.77039 9.50609 5.99298 -0.153852 -0.189158 -0.018523 10.32270 9.19243 8.53530 0.198932 0.053599 0.070299 13.69079 11.17442 5.11139 2.754584 -0.410644 -0.397029 17.75794 7.40126 6.82415 0.043905 0.201658 0.285569 18.09111 7.71263 9.70781 -0.824527 0.084969 -0.478483 18.19274 5.15424 4.91478 0.114595 -0.283560 0.286781 6.07315 9.97291 5.72877 -0.011161 0.022280 0.031840 6.66543 11.56186 5.20958 -0.030179 -0.006715 0.002463 7.66051 10.86373 2.29473 -0.050136 -0.000526 -0.003092 7.81558 7.46205 5.11523 -0.027196 0.002981 0.070853 8.92259 7.54401 3.73673 0.009802 0.025806 -0.032376 7.16962 7.59991 3.46234 -0.006589 -0.012351 -0.022912 3.27836 9.24874 2.62956 0.006658 -0.031995 0.005872 3.60249 8.76766 4.31551 0.017211 0.006720 -0.035910 4.73681 8.30809 3.02685 -0.020074 -0.002046 -0.003243 5.17744 11.69900 1.58521 0.098041 -0.079202 0.112906 3.10372 11.66049 4.45688 0.068946 -0.005810 -0.032574 11.25656 11.18698 4.03997 -0.129014 0.002550 -0.112550 10.74621 11.96114 6.29853 0.013569 0.058662 0.094228 14.17525 8.54031 6.11884 -0.059842 0.194120 -0.195165 13.47017 8.99978 3.84178 -0.209069 -0.302813 -0.240470 10.26072 7.44749 6.64349 -0.012331 -0.037689 0.096615 12.39838 7.75628 7.82241 -0.022132 0.024875 0.034967 9.38255 9.53000 8.35703 -0.149999 0.020864 -0.032557 10.80211 9.81769 9.18241 -0.014829 -0.055691 -0.027345 14.70759 11.30242 4.72196 -2.106346 -0.062516 0.550452 13.74107 11.59044 6.04667 -0.027083 0.125388 0.086267 19.30290 12.81090 8.40931 0.233962 0.091214 0.024005 20.52108 12.45857 7.14541 0.264331 0.118993 0.069313 18.46995 12.48828 4.65144 -0.231300 -0.226216 0.203671 16.69342 11.54055 8.70493 0.264440 0.116395 -0.123961 16.33522 10.74292 7.15362 -0.684157 0.466404 0.349777 16.16312 12.56215 7.28652 0.060047 -0.459997 0.205610 17.86858 16.53018 6.88050 0.029213 -0.016490 0.019859 17.95514 15.63604 8.42102 0.027752 0.003502 -0.037195 16.93155 15.04388 7.10023 0.031367 -0.035527 -0.011116 19.43218 15.03553 4.41398 0.003522 0.041581 -0.040479 20.76442 16.04767 7.55490 0.026943 0.241107 0.194147 19.45926 8.35233 5.10309 -0.019363 -0.031522 0.155016 20.30124 8.04753 7.38597 0.010555 -0.096705 0.006287 15.91621 5.78852 6.00030 0.015898 -0.016096 0.032849 16.92237 7.28001 4.31419 0.024358 -0.059116 0.090173 15.88640 8.31386 8.55457 -0.045095 0.042010 -0.076051 16.50425 5.93199 8.60405 -0.001006 0.107375 -0.044507 18.25196 8.68034 9.95447 0.077962 0.172043 0.092445 18.87799 7.13120 9.93239 0.445116 -0.290428 0.103064 18.93837 5.38397 4.26466 0.067189 0.015427 -0.069177 18.48126 4.39069 5.53393 -0.071211 0.173739 -0.182896 ----------------------------------------------------------------------------------- total drift: -0.004773 -0.021812 0.030018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8900307212 eV energy without entropy= -382.9400793378 energy(sigma->0) = -382.90671359 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.180 2 0.672 1.506 0.017 2.196 3 0.672 1.504 0.017 2.192 4 0.674 1.512 0.014 2.200 5 0.671 1.505 0.017 2.193 6 0.671 1.501 0.017 2.189 7 0.667 0.962 0.335 1.963 8 0.673 0.963 0.322 1.957 9 0.680 0.968 0.271 1.919 10 0.684 0.979 0.228 1.891 11 0.679 0.982 0.235 1.897 12 0.669 0.979 0.348 1.996 13 0.672 0.958 0.318 1.948 14 0.673 0.964 0.276 1.913 15 0.679 0.985 0.240 1.905 16 0.679 0.971 0.230 1.880 17 1.243 2.951 0.010 4.205 18 1.236 2.973 0.005 4.214 19 1.242 2.952 0.010 4.203 20 1.244 2.947 0.010 4.201 21 1.244 2.937 0.010 4.191 22 1.233 2.984 0.004 4.222 23 1.242 2.952 0.010 4.204 24 1.245 2.947 0.011 4.203 25 0.974 2.204 0.006 3.184 26 0.965 2.232 0.014 3.211 27 0.989 2.145 0.015 3.149 28 0.975 2.198 0.006 3.178 29 0.960 2.245 0.014 3.219 30 0.966 2.229 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.154 44 0.149 0.001 0.000 0.150 45 0.153 0.001 0.000 0.154 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 0.166 49 0.161 0.004 0.000 0.165 50 0.144 0.003 0.000 0.147 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.163 56 0.158 0.002 0.000 0.160 57 0.159 0.002 0.000 0.161 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 0.161 62 0.157 0.006 0.000 0.163 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.162 0.004 0.000 0.167 70 0.164 0.004 0.000 0.169 71 0.161 0.004 0.000 0.166 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.12 55.74 3.04 91.90 total amount of memory used by VASP MPI-rank0 562997. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7965. 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): 680.349 User time (sec): 603.592 System time (sec): 76.757 Elapsed time (sec): 682.517 Maximum memory used (kb): 1305784. Average memory used (kb): N/A Minor page faults: 388681 Major page faults: 0 Voluntary context switches: 12965