vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:41:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.366 0.566 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.361 0.454 0.558- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.457 0.495 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.626 0.627 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.638 0.732 0.504- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.342 0.540 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.427 0.576 0.408- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.64 25 1.74 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.397 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.583 0.565 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.643 0.336 0.316- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.288 0.538 0.516- 9 1.64 7 1.65 19 0.440 0.611 0.507- 40 0.97 8 1.69 20 0.439 0.628 0.325- 41 0.97 8 1.66 21 0.534 0.604 0.383- 54 0.99 12 1.67 22 0.582 0.500 0.321- 12 1.64 14 1.64 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.218 0.464 0.591- 9 1.74 10 1.75 11 1.76 26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72 27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76 29 0.684 0.382 0.265- 69 1.01 70 1.02 16 1.72 30 0.521 0.262 0.227- 72 1.02 71 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.615 0.395- 1 1.10 33 0.386 0.615 0.589- 17 0.98 34 0.353 0.416 0.508- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.493 0.504 0.391- 3 1.10 38 0.447 0.471 0.331- 3 1.10 39 0.450 0.460 0.448- 3 1.10 40 0.471 0.624 0.513- 19 0.97 41 0.471 0.627 0.311- 20 0.97 42 0.235 0.587 0.638- 9 1.49 43 0.208 0.571 0.486- 9 1.49 44 0.188 0.383 0.713- 10 1.49 45 0.227 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.433 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.545 0.734- 27 1.02 51 0.117 0.481 0.686- 27 1.02 52 0.660 0.609 0.368- 4 1.10 53 0.625 0.627 0.277- 4 1.11 54 0.538 0.653 0.379- 21 0.99 55 0.625 0.505 0.507- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.553- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.720 0.514- 6 1.10 60 0.618 0.701 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.437 0.219- 14 1.49 64 0.605 0.455 0.171- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.264 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.01 70 0.687 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.226 0.194- 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) 0.365502950 0.566176940 0.412650560 0.361356930 0.454325760 0.557902600 0.457025540 0.494841010 0.393525540 0.626030590 0.626601270 0.350395630 0.593069760 0.532118720 0.502874420 0.637571870 0.731927040 0.504367820 0.342300510 0.539638270 0.523305860 0.427038080 0.576209270 0.408414910 0.237033780 0.542472650 0.557388240 0.195153710 0.456035470 0.698876910 0.218071160 0.396682120 0.516324050 0.582870420 0.564640540 0.388045630 0.619848210 0.715047850 0.387006050 0.576177380 0.439417150 0.248098760 0.545088930 0.304865630 0.314504960 0.643276770 0.335814550 0.316299840 0.355726990 0.596299890 0.599379030 0.287573940 0.538184450 0.515938050 0.440154400 0.611477060 0.507164390 0.439448670 0.628038690 0.325288570 0.534045330 0.604337710 0.382915930 0.582377680 0.500199980 0.320574260 0.564977300 0.730192660 0.375809950 0.647051720 0.764717540 0.316912250 0.217613070 0.464380680 0.591450620 0.212003400 0.417774070 0.405903670 0.144713300 0.494969970 0.719240220 0.588694740 0.361263850 0.291233830 0.684292250 0.381948630 0.265095100 0.521243560 0.261689690 0.227301080 0.355760790 0.530355740 0.360194710 0.350162600 0.614690100 0.395448070 0.385633500 0.614656220 0.589402780 0.352716700 0.415762440 0.508484690 0.345643800 0.440478140 0.621556900 0.397670310 0.453181040 0.567889580 0.493054310 0.503850290 0.390787120 0.447419250 0.470536440 0.330585980 0.450420800 0.459573840 0.448099370 0.471235610 0.624421810 0.513219930 0.471076410 0.626653730 0.310506340 0.235467740 0.586730490 0.637591680 0.208194500 0.570597510 0.485664370 0.188475830 0.382917470 0.713222060 0.226699490 0.485258160 0.764991250 0.261344370 0.359967890 0.522224310 0.180431300 0.352133270 0.543047350 0.238989810 0.432574420 0.370005260 0.184026820 0.441351260 0.383931920 0.143906140 0.544591660 0.734090070 0.116673730 0.481203680 0.685690470 0.659609040 0.608736190 0.368433600 0.624643160 0.627279200 0.276786490 0.538348340 0.653376480 0.378851380 0.625019170 0.505212340 0.506539620 0.566684840 0.496864820 0.522571000 0.593795060 0.572605850 0.552513810 0.632240820 0.784692660 0.522495880 0.673134700 0.720469030 0.513847260 0.618499230 0.701337960 0.551973230 0.553923870 0.775682270 0.372501710 0.665075100 0.800264180 0.342035270 0.528601890 0.437151150 0.219177190 0.605423830 0.455188490 0.170573840 0.564995610 0.254067060 0.375595400 0.508258110 0.342753630 0.357686910 0.652593520 0.341847670 0.413793360 0.647151870 0.264412150 0.288099980 0.697750530 0.422605870 0.295337910 0.687309430 0.384816860 0.197618130 0.498897030 0.284660590 0.186611910 0.538630410 0.226137100 0.193684810 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) 0.36550295 0.56617694 0.41265056 0.36135693 0.45432576 0.55790260 0.45702554 0.49484101 0.39352554 0.62603059 0.62660127 0.35039563 0.59306976 0.53211872 0.50287442 0.63757187 0.73192704 0.50436782 0.34230051 0.53963827 0.52330586 0.42703808 0.57620927 0.40841491 0.23703378 0.54247265 0.55738824 0.19515371 0.45603547 0.69887691 0.21807116 0.39668212 0.51632405 0.58287042 0.56464054 0.38804563 0.61984821 0.71504785 0.38700605 0.57617738 0.43941715 0.24809876 0.54508893 0.30486563 0.31450496 0.64327677 0.33581455 0.31629984 0.35572699 0.59629989 0.59937903 0.28757394 0.53818445 0.51593805 0.44015440 0.61147706 0.50716439 0.43944867 0.62803869 0.32528857 0.53404533 0.60433771 0.38291593 0.58237768 0.50019998 0.32057426 0.56497730 0.73019266 0.37580995 0.64705172 0.76471754 0.31691225 0.21761307 0.46438068 0.59145062 0.21200340 0.41777407 0.40590367 0.14471330 0.49496997 0.71924022 0.58869474 0.36126385 0.29123383 0.68429225 0.38194863 0.26509510 0.52124356 0.26168969 0.22730108 0.35576079 0.53035574 0.36019471 0.35016260 0.61469010 0.39544807 0.38563350 0.61465622 0.58940278 0.35271670 0.41576244 0.50848469 0.34564380 0.44047814 0.62155690 0.39767031 0.45318104 0.56788958 0.49305431 0.50385029 0.39078712 0.44741925 0.47053644 0.33058598 0.45042080 0.45957384 0.44809937 0.47123561 0.62442181 0.51321993 0.47107641 0.62665373 0.31050634 0.23546774 0.58673049 0.63759168 0.20819450 0.57059751 0.48566437 0.18847583 0.38291747 0.71322206 0.22669949 0.48525816 0.76499125 0.26134437 0.35996789 0.52222431 0.18043130 0.35213327 0.54304735 0.23898981 0.43257442 0.37000526 0.18402682 0.44135126 0.38393192 0.14390614 0.54459166 0.73409007 0.11667373 0.48120368 0.68569047 0.65960904 0.60873619 0.36843360 0.62464316 0.62727920 0.27678649 0.53834834 0.65337648 0.37885138 0.62501917 0.50521234 0.50653962 0.56668484 0.49686482 0.52257100 0.59379506 0.57260585 0.55251381 0.63224082 0.78469266 0.52249588 0.67313470 0.72046903 0.51384726 0.61849923 0.70133796 0.55197323 0.55392387 0.77568227 0.37250171 0.66507510 0.80026418 0.34203527 0.52860189 0.43715115 0.21917719 0.60542383 0.45518849 0.17057384 0.56499561 0.25406706 0.37559540 0.50825811 0.34275363 0.35768691 0.65259352 0.34184767 0.41379336 0.64715187 0.26441215 0.28809998 0.69775053 0.42260587 0.29533791 0.68730943 0.38481686 0.19761813 0.49889703 0.28466059 0.18661191 0.53863041 0.22613710 0.19368481 position of ions in cartesian coordinates (Angst): 10.96508850 11.32353880 6.18975840 10.84070790 9.08651520 8.36853900 13.71076620 9.89682020 5.90288310 18.78091770 12.53202540 5.25593445 17.79209280 10.64237440 7.54311630 19.12715610 14.63854080 7.56551730 10.26901530 10.79276540 7.84958790 12.81114240 11.52418540 6.12622365 7.11101340 10.84945300 8.36082360 5.85461130 9.12070940 10.48315365 6.54213480 7.93364240 7.74486075 17.48611260 11.29281080 5.82068445 18.59544630 14.30095700 5.80509075 17.28532140 8.78834300 3.72148140 16.35266790 6.09731260 4.71757440 19.29830310 6.71629100 4.74449760 10.67180970 11.92599780 8.99068545 8.62721820 10.76368900 7.73907075 13.20463200 12.22954120 7.60746585 13.18346010 12.56077380 4.87932855 16.02135990 12.08675420 5.74373895 17.47133040 10.00399960 4.80861390 16.94931900 14.60385320 5.63714925 19.41155160 15.29435080 4.75368375 6.52839210 9.28761360 8.87175930 6.36010200 8.35548140 6.08855505 4.34139900 9.89939940 10.78860330 17.66084220 7.22527700 4.36850745 20.52876750 7.63897260 3.97642650 15.63730680 5.23379380 3.40951620 10.67282370 10.60711480 5.40292065 10.50487800 12.29380200 5.93172105 11.56900500 12.29312440 8.84104170 10.58150100 8.31524880 7.62727035 10.36931400 8.80956280 9.32335350 11.93010930 9.06362080 8.51834370 14.79162930 10.07700580 5.86180680 13.42257750 9.41072880 4.95878970 13.51262400 9.19147680 6.72149055 14.13706830 12.48843620 7.69829895 14.13229230 12.53307460 4.65759510 7.06403220 11.73460980 9.56387520 6.24583500 11.41195020 7.28496555 5.65427490 7.65834940 10.69833090 6.80098470 9.70516320 11.47486875 7.84033110 7.19935780 7.83336465 5.41293900 7.04266540 8.14571025 7.16969430 8.65148840 5.55007890 5.52080460 8.82702520 5.75897880 4.31718420 10.89183320 11.01135105 3.50021190 9.62407360 10.28535705 19.78827120 12.17472380 5.52650400 18.73929480 12.54558400 4.15179735 16.15045020 13.06752960 5.68277070 18.75057510 10.10424680 7.59809430 17.00054520 9.93729640 7.83856500 17.81385180 11.45211700 8.28770715 18.96722460 15.69385320 7.83743820 20.19404100 14.40938060 7.70770890 18.55497690 14.02675920 8.27959845 16.61771610 15.51364540 5.58752565 19.95225300 16.00528360 5.13052905 15.85805670 8.74302300 3.28765785 18.16271490 9.10376980 2.55860760 16.94986830 5.08134120 5.63393100 15.24774330 6.85507260 5.36530365 19.57780560 6.83695340 6.20690040 19.41455610 5.28824300 4.32149970 20.93251590 8.45211740 4.43006865 20.61928290 7.69633720 2.96427195 14.96691090 5.69321180 2.79917865 16.15891230 4.52274200 2.90527215 -------------------------------------------------------------------------------------------------------- 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 1508473. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2397 Maximum index for augmentation-charges 4258 (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 : 322 total energy-change (2. order) : 0.1512207E+04 (-0.4353999E+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 = 16137.21901298 -Hartree energ DENC = -21653.89621737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15114657 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04240874 eigenvalues EBANDS = -1041.15968897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.20661414 eV energy without entropy = 1512.16420540 energy(sigma->0) = 1512.19247790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258625E+04 (-0.1181675E+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 = 16137.21901298 -Hartree energ DENC = -21653.89621737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15114657 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04542716 eigenvalues EBANDS = -2299.78737305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.58194847 eV energy without entropy = 253.53652131 energy(sigma->0) = 253.56680608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080405E+03 (-0.6043160E+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 = 16137.21901298 -Hartree energ DENC = -21653.89621737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15114657 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02629996 eigenvalues EBANDS = -2907.80879035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.45859602 eV energy without entropy = -354.48489598 energy(sigma->0) = -354.46736267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7858448E+02 (-0.7824916E+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 = 16137.21901298 -Hartree energ DENC = -21653.89621737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15114657 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03353301 eigenvalues EBANDS = -2986.40049851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.04307114 eV energy without entropy = -433.07660415 energy(sigma->0) = -433.05424881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1867988E+01 (-0.1864461E+01) number of electron 183.9999998 magnetization augmentation part 8.2848036 magnetization Broyden mixing: rms(total) = 0.42586E+01 rms(broyden)= 0.42561E+01 rms(prec ) = 0.44179E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -21653.89621737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15114657 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03389678 eigenvalues EBANDS = -2988.26884998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91105884 eV energy without entropy = -434.94495562 energy(sigma->0) = -434.92235777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4577624E+02 (-0.1481719E+02) number of electron 184.0000001 magnetization augmentation part 6.4074835 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01 rms(prec ) = 0.21167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22078.81823588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39660226 PAW double counting = 10129.45697113 -9983.95909381 entropy T*S EENTRO = 0.04215021 eigenvalues EBANDS = -2537.71392909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.13481661 eV energy without entropy = -389.17696682 energy(sigma->0) = -389.14886668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3474708E+01 (-0.1252540E+01) number of electron 184.0000002 magnetization augmentation part 6.1100524 magnetization Broyden mixing: rms(total) = 0.10351E+01 rms(broyden)= 0.10349E+01 rms(prec ) = 0.10598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 1.2927 1.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22219.74075720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.62090659 PAW double counting = 15058.93360882 -14914.18143235 entropy T*S EENTRO = 0.04636548 eigenvalues EBANDS = -2400.79951808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.66010817 eV energy without entropy = -385.70647364 energy(sigma->0) = -385.67556332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1429790E+01 (-0.1875780E+00) number of electron 184.0000002 magnetization augmentation part 6.2088688 magnetization Broyden mixing: rms(total) = 0.41838E+00 rms(broyden)= 0.41833E+00 rms(prec ) = 0.43713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 2.3109 1.0840 1.0840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22291.61971973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.56927992 PAW double counting = 17273.96620001 -17129.43038506 entropy T*S EENTRO = 0.04477419 eigenvalues EBANDS = -2331.22118650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.23031860 eV energy without entropy = -384.27509278 energy(sigma->0) = -384.24524332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5431658E+00 (-0.9437795E-01) number of electron 184.0000001 magnetization augmentation part 6.1751580 magnetization Broyden mixing: rms(total) = 0.11261E+00 rms(broyden)= 0.11247E+00 rms(prec ) = 0.13266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.3074 1.1024 0.9647 0.9647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22376.67395581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88436723 PAW double counting = 18979.50072467 -18835.28475198 entropy T*S EENTRO = 0.03555834 eigenvalues EBANDS = -2249.60981377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68715275 eV energy without entropy = -383.72271108 energy(sigma->0) = -383.69900553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3745036E-01 (-0.3760196E-01) number of electron 184.0000001 magnetization augmentation part 6.1693716 magnetization Broyden mixing: rms(total) = 0.79598E-01 rms(broyden)= 0.79473E-01 rms(prec ) = 0.96388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2409 2.2785 1.2918 0.9820 0.9820 0.6701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22391.42320300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22977012 PAW double counting = 19010.46050797 -18866.20281046 entropy T*S EENTRO = 0.02333175 eigenvalues EBANDS = -2235.19801736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64970239 eV energy without entropy = -383.67303414 energy(sigma->0) = -383.65747964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3170137E-01 (-0.3617064E-02) number of electron 184.0000001 magnetization augmentation part 6.1661568 magnetization Broyden mixing: rms(total) = 0.74672E-01 rms(broyden)= 0.74568E-01 rms(prec ) = 0.89866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 2.2767 1.3286 0.9413 0.9413 0.9041 0.9041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22403.30569327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44216103 PAW double counting = 19006.88274989 -18862.58085972 entropy T*S EENTRO = 0.04304672 eigenvalues EBANDS = -2223.56012424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61800103 eV energy without entropy = -383.66104774 energy(sigma->0) = -383.63234993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.1591623E-01 (-0.1510626E-01) number of electron 184.0000001 magnetization augmentation part 6.1658153 magnetization Broyden mixing: rms(total) = 0.82830E-01 rms(broyden)= 0.82496E-01 rms(prec ) = 0.96212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1798 2.0829 2.0829 1.0828 1.0828 0.6774 0.6774 0.5722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22413.55627917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62089028 PAW double counting = 19006.64877582 -18862.31973029 entropy T*S EENTRO = 0.04496342 eigenvalues EBANDS = -2213.50142344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60208479 eV energy without entropy = -383.64704821 energy(sigma->0) = -383.61707260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2230709E-01 (-0.2931055E-02) number of electron 184.0000001 magnetization augmentation part 6.1659877 magnetization Broyden mixing: rms(total) = 0.48335E-01 rms(broyden)= 0.48281E-01 rms(prec ) = 0.59235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 2.2874 2.2874 1.0782 1.0782 0.8120 0.8120 0.5653 0.5653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22427.87011840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86003337 PAW double counting = 18999.09548954 -18854.71963752 entropy T*S EENTRO = 0.04386460 eigenvalues EBANDS = -2199.45012786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57977770 eV energy without entropy = -383.62364231 energy(sigma->0) = -383.59439924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.3341399E-02 (-0.4481871E-02) number of electron 184.0000001 magnetization augmentation part 6.1624910 magnetization Broyden mixing: rms(total) = 0.35439E-01 rms(broyden)= 0.35233E-01 rms(prec ) = 0.45507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 2.7043 2.7043 1.1236 1.1236 1.0763 0.7543 0.7543 0.5060 0.5060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22438.55088657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02839810 PAW double counting = 18988.63047164 -18844.23583391 entropy T*S EENTRO = 0.04506755 eigenvalues EBANDS = -2188.95437170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57643631 eV energy without entropy = -383.62150385 energy(sigma->0) = -383.59145882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) : 0.8045735E-03 (-0.5786448E-02) number of electron 184.0000001 magnetization augmentation part 6.1626889 magnetization Broyden mixing: rms(total) = 0.37204E-01 rms(broyden)= 0.37055E-01 rms(prec ) = 0.43717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 3.1836 2.4992 1.1309 1.1309 1.1206 0.8096 0.7393 0.7393 0.4787 0.4787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22454.11934791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25226942 PAW double counting = 18974.74207900 -18830.31458418 entropy T*S EENTRO = 0.04630897 eigenvalues EBANDS = -2173.64307562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57563173 eV energy without entropy = -383.62194070 energy(sigma->0) = -383.59106806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3583050E-02 (-0.1904543E-02) number of electron 184.0000001 magnetization augmentation part 6.1602078 magnetization Broyden mixing: rms(total) = 0.12409E-01 rms(broyden)= 0.12303E-01 rms(prec ) = 0.18542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 3.5961 2.5020 1.2619 1.2619 1.0596 0.9209 0.9209 0.7227 0.7227 0.4668 0.4668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22461.14017981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33124829 PAW double counting = 18966.71222527 -18822.28314956 entropy T*S EENTRO = 0.04823041 eigenvalues EBANDS = -2166.70830796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57921478 eV energy without entropy = -383.62744519 energy(sigma->0) = -383.59529158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1133667E-01 (-0.5390808E-03) number of electron 184.0000001 magnetization augmentation part 6.1601664 magnetization Broyden mixing: rms(total) = 0.16231E-01 rms(broyden)= 0.16181E-01 rms(prec ) = 0.19605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 3.8095 2.5060 1.7373 1.1462 1.1462 0.7408 0.7408 0.8437 0.8626 0.8626 0.4607 0.4607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22470.34796615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39004840 PAW double counting = 18947.42080897 -18802.98541852 entropy T*S EENTRO = 0.05255726 eigenvalues EBANDS = -2157.58129998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59055145 eV energy without entropy = -383.64310871 energy(sigma->0) = -383.60807054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.7152205E-02 (-0.5065945E-03) number of electron 184.0000001 magnetization augmentation part 6.1598277 magnetization Broyden mixing: rms(total) = 0.14543E-01 rms(broyden)= 0.14523E-01 rms(prec ) = 0.17481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 3.8110 2.5060 1.7356 1.1454 1.1454 0.7415 0.7415 0.8513 0.8551 0.8551 0.4601 0.4601 0.0376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22474.91964019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41280348 PAW double counting = 18944.97011318 -18800.53606364 entropy T*S EENTRO = 0.05691209 eigenvalues EBANDS = -2153.04254715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59770365 eV energy without entropy = -383.65461574 energy(sigma->0) = -383.61667435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1176391E-02 (-0.1272429E-03) number of electron 184.0000001 magnetization augmentation part 6.1601039 magnetization Broyden mixing: rms(total) = 0.13887E-01 rms(broyden)= 0.13883E-01 rms(prec ) = 0.16818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1729 3.7601 2.4976 1.7118 1.1493 1.1493 0.9477 0.8775 0.8775 0.7376 0.7376 0.4642 0.4642 0.5232 0.5232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22475.43163725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41273943 PAW double counting = 18945.39262202 -18800.95837950 entropy T*S EENTRO = 0.05808675 eigenvalues EBANDS = -2152.53303008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59888005 eV energy without entropy = -383.65696679 energy(sigma->0) = -383.61824230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4546374E-03 (-0.9575305E-05) number of electron 184.0000001 magnetization augmentation part 6.1599425 magnetization Broyden mixing: rms(total) = 0.13687E-01 rms(broyden)= 0.13687E-01 rms(prec ) = 0.16636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 3.7335 2.5286 1.2496 1.2496 1.3439 1.3439 1.1474 0.9650 0.9650 0.7278 0.7278 0.7782 0.4660 0.4660 0.5505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22475.61674548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41347612 PAW double counting = 18946.98705028 -18802.55308754 entropy T*S EENTRO = 0.05841961 eigenvalues EBANDS = -2152.34916626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59933468 eV energy without entropy = -383.65775430 energy(sigma->0) = -383.61880789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.3335483E-02 (-0.1892025E-03) number of electron 184.0000001 magnetization augmentation part 6.1600214 magnetization Broyden mixing: rms(total) = 0.11136E-01 rms(broyden)= 0.11109E-01 rms(prec ) = 0.13556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 3.9175 2.5126 1.9771 1.9771 1.5414 1.5414 1.0916 1.0916 0.7753 0.7753 0.7638 0.7638 0.6477 0.6477 0.4671 0.4671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22477.14690360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40948031 PAW double counting = 18948.52369833 -18804.08712338 entropy T*S EENTRO = 0.06137456 eigenvalues EBANDS = -2150.82391496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60267017 eV energy without entropy = -383.66404472 energy(sigma->0) = -383.62312835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.7667762E-02 (-0.1636275E-02) number of electron 184.0000001 magnetization augmentation part 6.1582835 magnetization Broyden mixing: rms(total) = 0.26751E-01 rms(broyden)= 0.26665E-01 rms(prec ) = 0.29455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 4.3280 2.5072 2.1657 1.4114 1.4114 1.3185 1.1020 1.1020 0.8570 0.8570 0.7291 0.7291 0.5937 0.5937 0.4644 0.4644 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22480.40559695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41822213 PAW double counting = 18954.48730214 -18810.05074973 entropy T*S EENTRO = 0.06249130 eigenvalues EBANDS = -2147.58272539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61033793 eV energy without entropy = -383.67282923 energy(sigma->0) = -383.63116836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3218163E-02 (-0.1354440E-02) number of electron 184.0000001 magnetization augmentation part 6.1591930 magnetization Broyden mixing: rms(total) = 0.10894E-01 rms(broyden)= 0.10824E-01 rms(prec ) = 0.12468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 4.6012 2.5528 2.4214 1.6851 1.6851 1.2886 1.0767 1.0767 0.8076 0.8076 0.7418 0.7418 0.6995 0.6995 0.4678 0.4678 0.4455 0.4455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22480.00221769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42284904 PAW double counting = 18949.26709254 -18804.83080318 entropy T*S EENTRO = 0.06187464 eigenvalues EBANDS = -2147.98663369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60711977 eV energy without entropy = -383.66899440 energy(sigma->0) = -383.62774464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2718224E-02 (-0.1462672E-03) number of electron 184.0000001 magnetization augmentation part 6.1596219 magnetization Broyden mixing: rms(total) = 0.11049E-01 rms(broyden)= 0.11027E-01 rms(prec ) = 0.12819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 4.9983 2.7485 2.0713 2.0713 2.3820 1.2213 1.0797 1.0797 0.8435 0.8435 0.8380 0.8380 0.7239 0.7239 0.5801 0.4660 0.4660 0.4157 0.4157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22480.62903740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41994422 PAW double counting = 18947.38181805 -18802.94541513 entropy T*S EENTRO = 0.06315322 eigenvalues EBANDS = -2147.36101953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60983799 eV energy without entropy = -383.67299121 energy(sigma->0) = -383.63088906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.2131845E-02 (-0.1309111E-03) number of electron 184.0000001 magnetization augmentation part 6.1597446 magnetization Broyden mixing: rms(total) = 0.15209E-01 rms(broyden)= 0.15195E-01 rms(prec ) = 0.17398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 5.0025 2.7482 2.3831 2.0613 2.0613 1.2221 1.0797 1.0797 0.8448 0.8448 0.8374 0.8374 0.7239 0.7239 0.5816 0.4661 0.4661 0.4193 0.4193 0.0366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22480.81483862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41464944 PAW double counting = 18944.85361646 -18800.41665063 entropy T*S EENTRO = 0.06443029 eigenvalues EBANDS = -2147.17389536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61196984 eV energy without entropy = -383.67640012 energy(sigma->0) = -383.63344660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 315 total energy-change (2. order) : 0.3216877E-03 (-0.3156191E-04) number of electron 184.0000001 magnetization augmentation part 6.1598050 magnetization Broyden mixing: rms(total) = 0.15149E-01 rms(broyden)= 0.15147E-01 rms(prec ) = 0.17294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 5.0886 2.7843 2.4010 1.8607 1.8607 0.8941 1.2263 1.0892 1.0892 0.8746 0.8746 0.8578 0.8578 0.7215 0.7215 0.5938 0.4664 0.4664 0.4483 0.4483 0.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22480.92978519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41632435 PAW double counting = 18945.14119992 -18800.70432358 entropy T*S EENTRO = 0.06424478 eigenvalues EBANDS = -2147.06002700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61164815 eV energy without entropy = -383.67589293 energy(sigma->0) = -383.63306307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.2247468E-03 (-0.2223166E-04) number of electron 184.0000001 magnetization augmentation part 6.1597048 magnetization Broyden mixing: rms(total) = 0.12956E-01 rms(broyden)= 0.12954E-01 rms(prec ) = 0.14974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 5.7030 2.8973 2.8445 2.3916 1.7084 1.7084 1.2563 1.0968 1.0968 0.9272 0.9272 0.7211 0.7211 0.7852 0.7852 0.7855 0.6761 0.4666 0.4666 0.4830 0.4830 0.3677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22481.21049605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41890348 PAW double counting = 18946.58611340 -18802.14971625 entropy T*S EENTRO = 0.06368666 eigenvalues EBANDS = -2146.78063322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61142340 eV energy without entropy = -383.67511006 energy(sigma->0) = -383.63265229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 371 total energy-change (2. order) :-0.1072922E-03 (-0.1991271E-03) number of electron 184.0000001 magnetization augmentation part 6.1596352 magnetization Broyden mixing: rms(total) = 0.64748E-02 rms(broyden)= 0.64106E-02 rms(prec ) = 0.75813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 6.1423 3.4909 2.8912 2.4200 1.6137 1.6137 1.3985 1.1832 1.1832 1.0606 1.0606 0.8972 0.8972 0.7222 0.7222 0.7973 0.7973 0.5655 0.4665 0.4665 0.4802 0.4802 0.3681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22481.99814094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42276620 PAW double counting = 18946.75434791 -18802.31801138 entropy T*S EENTRO = 0.05968586 eigenvalues EBANDS = -2145.99289691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61153069 eV energy without entropy = -383.67121655 energy(sigma->0) = -383.63142598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4278723E-02 (-0.1482546E-03) number of electron 184.0000001 magnetization augmentation part 6.1596459 magnetization Broyden mixing: rms(total) = 0.56902E-02 rms(broyden)= 0.56668E-02 rms(prec ) = 0.62648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 6.4248 3.9086 2.9925 2.3691 1.5779 1.5779 1.3115 1.3115 1.3473 1.1089 1.1089 0.8915 0.8915 0.7232 0.7232 0.7419 0.7305 0.7305 0.5699 0.4665 0.4665 0.4790 0.4790 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22482.94718576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41953782 PAW double counting = 18950.14032308 -18805.70285050 entropy T*S EENTRO = 0.05891977 eigenvalues EBANDS = -2145.04527240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61580942 eV energy without entropy = -383.67472918 energy(sigma->0) = -383.63544934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1828658E-02 (-0.3526686E-04) number of electron 184.0000001 magnetization augmentation part 6.1589936 magnetization Broyden mixing: rms(total) = 0.75344E-02 rms(broyden)= 0.75269E-02 rms(prec ) = 0.81363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 6.7091 4.2697 3.0605 2.3714 1.5639 1.5639 1.7204 1.7204 1.3544 0.9370 0.9370 1.0323 1.0323 0.7252 0.7252 0.7885 0.7885 0.7541 0.7541 0.5707 0.4784 0.4784 0.4665 0.4665 0.3677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22483.36648355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41912374 PAW double counting = 18950.83973352 -18806.40249285 entropy T*S EENTRO = 0.05772880 eigenvalues EBANDS = -2144.62596632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61763807 eV energy without entropy = -383.67536687 energy(sigma->0) = -383.63688101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.2585042E-02 (-0.5416442E-04) number of electron 184.0000001 magnetization augmentation part 6.1589165 magnetization Broyden mixing: rms(total) = 0.88004E-02 rms(broyden)= 0.87923E-02 rms(prec ) = 0.95980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 7.1270 4.7354 3.2527 2.3208 2.0850 2.0850 1.5972 1.5972 1.2150 1.2150 1.1048 1.1048 0.8909 0.8909 0.7235 0.7235 0.8637 0.8637 0.6975 0.6975 0.4787 0.4787 0.5788 0.4665 0.4665 0.3660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22483.83900764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41467422 PAW double counting = 18951.11316795 -18806.67485356 entropy T*S EENTRO = 0.05597027 eigenvalues EBANDS = -2144.15089293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62022312 eV energy without entropy = -383.67619339 energy(sigma->0) = -383.63887987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1896259E-02 (-0.8162221E-04) number of electron 184.0000001 magnetization augmentation part 6.1589973 magnetization Broyden mixing: rms(total) = 0.75050E-02 rms(broyden)= 0.75007E-02 rms(prec ) = 0.81117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4443 7.1303 4.8075 3.2484 2.3202 2.1424 2.1424 1.5947 1.5947 1.2065 1.2065 1.0856 1.0856 0.8918 0.8918 0.9530 0.7234 0.7234 0.8181 0.6934 0.6934 0.5790 0.4665 0.4665 0.4787 0.4787 0.3656 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22484.10734678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41158811 PAW double counting = 18950.80294484 -18806.36389824 entropy T*S EENTRO = 0.05423716 eigenvalues EBANDS = -2143.88036304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62211938 eV energy without entropy = -383.67635653 energy(sigma->0) = -383.64019843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1364247E-03 (-0.4440015E-04) number of electron 184.0000001 magnetization augmentation part 6.1588939 magnetization Broyden mixing: rms(total) = 0.85234E-02 rms(broyden)= 0.85224E-02 rms(prec ) = 0.90327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4122 7.1842 4.8834 3.2746 2.3546 2.1738 2.1738 1.5976 1.5976 1.3950 1.0744 1.0744 0.8961 0.8961 0.9918 0.9918 0.7235 0.7235 0.7587 0.7006 0.7006 0.5787 0.4665 0.4665 0.4788 0.4788 0.3657 0.2705 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22484.09691473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41159111 PAW double counting = 18950.63771474 -18806.19873207 entropy T*S EENTRO = 0.05405950 eigenvalues EBANDS = -2143.89069293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62225580 eV energy without entropy = -383.67631530 energy(sigma->0) = -383.64027563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.1856220E-04 (-0.1499700E-05) number of electron 184.0000001 magnetization augmentation part 6.1589155 magnetization Broyden mixing: rms(total) = 0.86174E-02 rms(broyden)= 0.86173E-02 rms(prec ) = 0.91362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 7.2588 4.9057 3.3767 2.3593 2.2029 2.2029 1.6003 1.6003 1.2582 0.8930 0.8930 1.0432 1.0432 1.0228 1.0228 0.7235 0.7235 0.8026 0.6958 0.6958 0.5784 0.4787 0.4787 0.4665 0.4665 0.3401 0.3401 0.3656 0.2216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22484.10577055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41157224 PAW double counting = 18950.55063408 -18806.11163352 entropy T*S EENTRO = 0.05401879 eigenvalues EBANDS = -2143.88181397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62227436 eV energy without entropy = -383.67629315 energy(sigma->0) = -383.64028062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5824602E-04 (-0.3951682E-06) number of electron 184.0000001 magnetization augmentation part 6.1588878 magnetization Broyden mixing: rms(total) = 0.87105E-02 rms(broyden)= 0.87105E-02 rms(prec ) = 0.92462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 7.4350 4.6182 3.5198 2.3344 2.3344 2.3285 1.5815 1.5815 1.0256 1.5513 1.0587 1.0587 1.0399 1.0399 0.9195 0.9195 0.8547 0.7230 0.7230 0.7553 0.7553 0.6380 0.6380 0.5767 0.4665 0.4665 0.4787 0.4787 0.3633 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22484.13679328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41177095 PAW double counting = 18950.80031924 -18806.36141769 entropy T*S EENTRO = 0.05397481 eigenvalues EBANDS = -2143.85090521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62233261 eV energy without entropy = -383.67630742 energy(sigma->0) = -383.64032421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6018063E-03 (-0.2199478E-04) number of electron 184.0000001 magnetization augmentation part 6.1590961 magnetization Broyden mixing: rms(total) = 0.93130E-02 rms(broyden)= 0.93116E-02 rms(prec ) = 0.96460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 7.6192 3.6390 3.8649 1.8870 2.5455 2.5455 2.2086 1.5727 1.5727 1.4332 1.2146 0.9854 0.9854 0.9286 0.9286 0.8915 0.8915 0.8621 0.8621 0.7238 0.7238 0.6766 0.6766 0.4786 0.4786 0.4665 0.4665 0.5899 0.5213 0.3659 0.3905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22484.08609446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40635316 PAW double counting = 18947.82126841 -18803.38053711 entropy T*S EENTRO = 0.05490605 eigenvalues EBANDS = -2143.89954904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62293441 eV energy without entropy = -383.67784046 energy(sigma->0) = -383.64123643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.1877964E-03 (-0.1176171E-03) number of electron 184.0000001 magnetization augmentation part 6.1593483 magnetization Broyden mixing: rms(total) = 0.11229E-01 rms(broyden)= 0.11222E-01 rms(prec ) = 0.11518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 7.6272 3.5693 3.8780 1.9609 2.5217 2.5217 2.2140 1.5713 1.5713 1.4424 1.2068 0.9863 0.9863 0.9654 0.9654 0.9147 0.8607 0.8017 0.8017 0.7243 0.7243 0.6983 0.6983 0.4786 0.4786 0.5854 0.4665 0.4665 0.0971 0.4646 0.3658 0.4043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22484.06407788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40374966 PAW double counting = 18946.93147548 -18802.48949973 entropy T*S EENTRO = 0.05804036 eigenvalues EBANDS = -2143.92352867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62312221 eV energy without entropy = -383.68116257 energy(sigma->0) = -383.64246900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5213125E-04 (-0.5732378E-04) number of electron 184.0000001 magnetization augmentation part 6.1594085 magnetization Broyden mixing: rms(total) = 0.10149E-01 rms(broyden)= 0.10148E-01 rms(prec ) = 0.10387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 7.6191 3.5786 3.8797 1.9533 2.5319 2.5319 2.1762 1.5710 1.5710 1.3764 1.2666 0.9902 0.9902 0.9579 0.9579 0.8859 0.8859 0.8173 0.8173 0.7242 0.7242 0.6871 0.6871 0.4786 0.4786 0.5863 0.4665 0.4665 0.0519 0.0519 0.4819 0.3658 0.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22484.06194867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40378535 PAW double counting = 18946.97998645 -18802.53803725 entropy T*S EENTRO = 0.05809237 eigenvalues EBANDS = -2143.92577118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62317434 eV energy without entropy = -383.68126671 energy(sigma->0) = -383.64253847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.4482205E-05 (-0.7757665E-06) number of electron 184.0000001 magnetization augmentation part 6.1594085 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.21901298 -Hartree energ DENC = -22484.06197607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40382772 PAW double counting = 18946.99191863 -18802.54998850 entropy T*S EENTRO = 0.05808091 eigenvalues EBANDS = -2143.92576008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62317882 eV energy without entropy = -383.68125973 energy(sigma->0) = -383.64253913 -------------------------------------------------------------------------------------------------------- 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 -57.0647 2 -57.1371 3 -57.2265 4 -57.9931 5 -57.8804 6 -58.3305 7 -92.7405 8 -92.8179 9 -93.1563 10 -93.0090 11 -92.9792 12 -93.5893 13 -93.9250 14 -93.4070 15 -93.0492 16 -93.1297 17 -78.9994 18 -79.6602 19 -79.7887 20 -79.4187 21 -79.9998 22 -80.1606 23 -80.9318 24 -80.5954 25 -72.1730 26 -72.3658 27 -72.5384 28 -72.1808 29 -72.6308 30 -72.4273 31 -41.2034 32 -41.1121 33 -43.0932 34 -40.9678 35 -40.9406 36 -40.9938 37 -41.0643 38 -41.0715 39 -41.0786 40 -44.1061 41 -43.6667 42 -39.9222 43 -39.8352 44 -40.0192 45 -40.0013 46 -39.9208 47 -39.9974 48 -43.0704 49 -43.0871 50 -43.2100 51 -43.2236 52 -42.0926 53 -42.0261 54 -43.8360 55 -41.6752 56 -41.6251 57 -41.7198 58 -42.1412 59 -42.1161 60 -42.0924 61 -45.2254 62 -45.0086 63 -40.1515 64 -40.1226 65 -40.1164 66 -40.0782 67 -40.0771 68 -40.0662 69 -43.3719 70 -43.3137 71 -43.1574 72 -43.1793 E-fermi : -5.3836 XC(G=0): -1.0633 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4546 2.00000 2 -24.8839 2.00000 3 -24.5482 2.00000 4 -24.2901 2.00000 5 -24.0362 2.00000 6 -23.8853 2.00000 7 -23.7014 2.00000 8 -23.2796 2.00000 9 -20.7997 2.00000 10 -20.7022 2.00000 11 -20.5708 2.00000 12 -20.5191 2.00000 13 -19.8152 2.00000 14 -19.7342 2.00000 15 -17.6185 2.00000 16 -17.1273 2.00000 17 -16.7312 2.00000 18 -16.6784 2.00000 19 -16.1990 2.00000 20 -15.8718 2.00000 21 -14.1959 2.00000 22 -13.8071 2.00000 23 -13.4823 2.00000 24 -13.0361 2.00000 25 -12.9927 2.00000 26 -12.9386 2.00000 27 -12.6452 2.00000 28 -12.5742 2.00000 29 -12.2131 2.00000 30 -12.0720 2.00000 31 -11.7685 2.00000 32 -11.6301 2.00000 33 -11.6009 2.00000 34 -11.5817 2.00000 35 -11.4832 2.00000 36 -11.3916 2.00000 37 -10.9374 2.00000 38 -10.5648 2.00000 39 -10.4606 2.00000 40 -10.3939 2.00000 41 -10.1875 2.00000 42 -10.0808 2.00000 43 -9.8643 2.00000 44 -9.7839 2.00000 45 -9.7701 2.00000 46 -9.7233 2.00000 47 -9.6325 2.00000 48 -9.5394 2.00000 49 -9.4842 2.00000 50 -9.4612 2.00000 51 -9.3137 2.00000 52 -9.2034 2.00000 53 -9.1544 2.00000 54 -9.0471 2.00000 55 -8.9569 2.00000 56 -8.8604 2.00000 57 -8.8132 2.00000 58 -8.7953 2.00000 59 -8.6437 2.00000 60 -8.5475 2.00000 61 -8.5213 2.00000 62 -8.4818 2.00000 63 -8.4135 2.00000 64 -8.3173 2.00000 65 -8.2391 2.00000 66 -8.1853 2.00000 67 -8.0153 2.00000 68 -7.8366 2.00000 69 -7.8164 2.00000 70 -7.6637 2.00000 71 -7.5889 2.00000 72 -7.4902 2.00000 73 -7.4507 2.00000 74 -7.3904 2.00000 75 -7.2813 2.00000 76 -7.2232 2.00000 77 -7.2220 2.00000 78 -7.1798 2.00000 79 -7.0164 2.00000 80 -6.8216 2.00000 81 -6.7164 2.00000 82 -6.5110 2.00000 83 -6.4319 2.00000 84 -6.3701 2.00000 85 -6.2652 2.00000 86 -6.2504 2.00000 87 -6.1706 2.00000 88 -5.7600 2.02298 89 -5.5969 2.06146 90 -5.5827 2.04929 91 -5.5592 2.01483 92 -5.5062 1.85144 93 -1.0656 -0.00000 94 -0.5956 -0.00000 95 -0.4375 -0.00000 96 -0.3693 -0.00000 97 -0.3363 -0.00000 98 -0.2118 -0.00000 99 -0.1202 -0.00000 100 0.1101 0.00000 101 0.1250 0.00000 102 0.1526 0.00000 103 0.2088 0.00000 104 0.2757 0.00000 105 0.3287 0.00000 106 0.3649 0.00000 107 0.4084 0.00000 108 0.4466 0.00000 109 0.4873 0.00000 110 0.5176 0.00000 111 0.5609 0.00000 112 0.5754 0.00000 113 0.6102 0.00000 114 0.6179 0.00000 115 0.6921 0.00000 116 0.7077 0.00000 117 0.7258 0.00000 118 0.7617 0.00000 119 0.8027 0.00000 120 0.8489 0.00000 121 0.8744 0.00000 122 0.8966 0.00000 123 0.9386 0.00000 124 0.9480 0.00000 125 0.9775 0.00000 126 1.0104 0.00000 127 1.0185 0.00000 128 1.0582 0.00000 129 1.0743 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 10.148 13.494 0.001 -0.003 -0.001 -0.002 0.010 0.004 13.494 17.942 0.001 -0.004 -0.002 -0.003 0.013 0.006 0.001 0.001 -4.289 -0.002 0.001 8.393 0.004 -0.002 -0.003 -0.004 -0.002 -4.284 -0.002 0.004 8.384 0.004 -0.001 -0.002 0.001 -0.002 -4.283 -0.002 0.004 8.381 -0.002 -0.003 8.393 0.004 -0.002 -18.557 -0.008 0.005 0.010 0.013 0.004 8.384 0.004 -0.008 -18.540 -0.007 0.004 0.006 -0.002 0.004 8.381 0.005 -0.007 -18.534 total augmentation occupancy for first ion, spin component: 1 7.284 -3.090 0.056 -0.173 -0.095 0.008 -0.027 -0.015 -3.090 1.337 -0.041 0.140 0.074 -0.004 0.015 0.008 0.056 -0.041 1.591 -0.004 0.001 0.139 0.005 -0.003 -0.173 0.140 -0.004 1.599 -0.011 0.005 0.129 0.003 -0.095 0.074 0.001 -0.011 1.604 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000 -0.015 0.008 -0.003 0.003 0.126 -0.000 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 4682.17132 5596.92751 5858.10777 1742.81026 965.07395 -2187.75049 Hartree 6431.21968 7669.38888 8382.92515 1479.63403 793.81501 -2004.70433 E(xc) -723.15840 -723.90993 -725.15993 0.70273 0.40962 -0.20928 Local -13047.12204-15244.20512-16277.01863 -3197.18199 -1731.26808 4196.29232 n-local -65.50816 -62.74080 -66.38759 0.55650 0.46779 0.55441 augment 8.21288 9.81496 13.50415 -1.30908 -1.11502 -0.09685 Kinetic 2692.04813 2730.57146 2789.61918 -24.02762 -27.59535 -4.15178 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.3738426 -11.3902906 -11.6471546 1.1848194 -0.2120735 -0.0660011 in kB -1.6687287 -2.0276962 -2.0734230 0.2109212 -0.0377533 -0.0117495 external PRESSURE = -1.9232826 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 ----------------------------------------------------------------------------------------------- 0.117E+03 -.322E+02 0.113E+03 -.116E+03 0.316E+02 -.110E+03 -.148E+01 0.630E+00 -.308E+01 -.106E-01 -.420E-02 0.444E-01 0.298E+00 0.155E+03 -.763E+02 -.143E+01 -.152E+03 0.754E+02 0.107E+01 -.303E+01 0.912E+00 -.381E-02 0.517E-01 -.766E-02 0.284E+02 0.132E+03 0.279E+02 -.297E+02 -.129E+03 -.275E+02 0.131E+01 -.267E+01 -.462E+00 -.233E-01 0.135E-01 0.937E-02 -.189E+03 -.180E+02 0.547E+02 0.186E+03 0.181E+02 -.525E+02 0.289E+01 -.567E-01 -.224E+01 -.656E-02 0.506E-02 0.219E-02 -.111E+03 0.547E+02 -.175E+03 0.110E+03 -.538E+02 0.172E+03 0.657E+00 -.843E+00 0.276E+01 -.858E-02 0.448E-02 0.762E-02 -.127E+03 -.969E+02 -.138E+03 0.126E+03 0.962E+02 0.136E+03 0.933E+00 0.661E+00 0.262E+01 -.576E-02 0.655E-04 0.233E-02 0.348E+02 0.269E+02 -.249E+01 -.311E+02 -.280E+02 0.218E+01 -.340E+01 0.108E+01 0.365E+00 0.167E-01 0.459E-02 -.633E-02 0.709E+02 0.141E+02 0.465E+02 -.719E+02 -.170E+02 -.478E+02 0.945E+00 0.289E+01 0.136E+01 -.305E-01 -.382E-02 0.138E-01 0.174E+03 -.140E+03 -.224E+02 -.176E+03 0.142E+03 0.232E+02 0.238E+01 -.211E+01 -.964E+00 0.283E-01 -.252E-02 0.853E-03 0.616E+02 0.709E+02 -.137E+03 -.611E+02 -.718E+02 0.140E+03 -.410E+00 0.929E+00 -.229E+01 0.839E-02 0.826E-02 -.644E-02 0.897E+02 0.178E+03 0.109E+01 -.896E+02 -.180E+03 -.217E+01 -.733E-01 0.213E+01 0.109E+01 0.138E-01 0.150E-01 0.886E-02 -.131E+03 -.647E+00 -.462E+02 0.133E+03 0.245E+01 0.491E+02 -.176E+01 -.185E+01 -.292E+01 -.139E-01 0.126E-01 0.943E-02 -.134E+03 -.770E+02 -.324E+02 0.136E+03 0.755E+02 0.346E+02 -.231E+01 0.148E+01 -.225E+01 -.799E-02 0.291E-02 -.244E-03 -.145E+02 0.408E+02 0.188E+03 0.133E+02 -.423E+02 -.192E+03 0.129E+01 0.134E+01 0.357E+01 -.193E-01 0.107E-01 -.996E-02 0.329E+02 0.137E+03 -.678E+02 -.346E+02 -.139E+03 0.695E+02 0.172E+01 0.110E+01 -.174E+01 -.263E-01 -.151E-01 -.552E-02 -.143E+03 0.156E+03 -.509E+02 0.145E+03 -.157E+03 0.518E+02 -.174E+01 0.102E+01 -.955E+00 -.314E-01 -.204E-01 0.215E-01 0.903E+02 -.202E+03 -.278E+03 -.117E+03 0.209E+03 0.305E+03 0.263E+02 -.735E+01 -.267E+02 0.168E-01 -.418E-01 -.561E-01 0.173E+03 -.664E+02 0.662E+02 -.175E+03 0.648E+02 -.807E+02 0.858E+00 0.153E+01 0.146E+02 0.881E-01 0.197E-01 0.647E-03 0.132E+01 -.172E+03 -.230E+03 -.308E+02 0.174E+03 0.249E+03 0.296E+02 -.188E+01 -.199E+02 -.439E-01 -.148E-01 0.623E-03 0.141E+03 -.228E+03 0.262E+03 -.171E+03 0.248E+03 -.276E+03 0.307E+02 -.200E+02 0.140E+02 -.276E-01 -.125E-01 0.144E-01 0.634E+02 -.665E+02 0.148E+02 -.927E+02 0.464E+02 -.138E+02 0.293E+02 0.201E+02 -.987E+00 -.240E-01 0.227E-02 0.484E-02 -.125E+03 0.636E+02 0.986E+02 0.129E+03 -.654E+02 -.972E+02 -.331E+01 0.181E+01 -.128E+01 -.128E-01 0.668E-02 0.419E-04 0.866E+02 -.253E+03 0.322E+02 -.997E+02 0.224E+03 -.340E+02 0.131E+02 0.291E+02 0.178E+01 -.141E-01 0.548E-02 -.449E-03 -.224E+03 -.212E+03 0.190E+03 0.217E+03 0.201E+03 -.226E+03 0.669E+01 0.110E+02 0.360E+02 -.570E-02 0.403E-02 0.585E-04 0.131E+03 0.522E+02 -.531E+02 -.130E+03 -.533E+02 0.535E+02 -.803E+00 0.965E+00 -.383E+00 0.279E-01 0.134E-01 0.641E-02 0.144E+03 0.103E+03 0.162E+03 -.146E+03 -.118E+03 -.160E+03 0.128E+01 0.150E+02 -.131E+01 0.156E-01 0.103E-01 0.643E-03 0.194E+03 -.202E+02 -.108E+03 -.189E+03 0.112E+02 0.119E+03 -.414E+01 0.902E+01 -.113E+02 0.206E-02 0.358E-02 0.101E-01 -.666E+02 0.133E+03 0.326E+02 0.669E+02 -.133E+03 -.331E+02 -.227E+00 0.810E+00 0.531E+00 -.833E-02 0.895E-02 0.280E-03 -.252E+03 0.605E+02 0.567E+02 0.255E+03 -.718E+02 -.516E+02 -.309E+01 0.113E+02 -.515E+01 -.206E-01 0.429E-02 -.220E-02 0.704E+02 0.178E+03 0.803E+02 -.758E+02 -.182E+03 -.672E+02 0.545E+01 0.430E+01 -.129E+02 -.190E-01 -.107E-01 -.119E-01 0.412E+02 0.362E+02 0.706E+02 -.427E+02 -.395E+02 -.744E+02 0.143E+01 0.337E+01 0.377E+01 0.178E-02 0.535E-02 0.112E-01 0.537E+02 -.716E+02 0.390E+02 -.559E+02 0.762E+02 -.403E+02 0.221E+01 -.463E+01 0.127E+01 0.321E-02 -.900E-02 0.868E-02 -.584E+02 -.637E+02 -.347E+02 0.657E+02 0.668E+02 0.336E+02 -.732E+01 -.313E+01 0.106E+01 -.181E-02 -.582E-02 -.599E-02 0.151E+02 0.758E+02 0.284E+02 -.163E+02 -.797E+02 -.320E+02 0.126E+01 0.379E+01 0.358E+01 0.240E-02 0.108E-01 0.322E-02 0.198E+02 0.454E+02 -.703E+02 -.221E+02 -.468E+02 0.750E+02 0.228E+01 0.137E+01 -.467E+01 0.400E-02 0.861E-02 -.604E-02 -.497E+02 0.375E+02 -.333E+02 0.551E+02 -.377E+02 0.341E+02 -.531E+01 0.142E+00 -.774E+00 -.718E-02 0.765E-02 -.152E-02 -.341E+02 0.242E+02 0.684E+00 0.395E+02 -.234E+02 -.918E+00 -.537E+01 -.920E+00 0.232E+00 -.616E-02 0.203E-02 0.172E-02 0.273E+02 0.502E+02 0.633E+02 -.287E+02 -.526E+02 -.679E+02 0.136E+01 0.240E+01 0.460E+01 -.401E-02 0.334E-02 0.259E-02 0.818E+01 0.673E+02 -.419E+02 -.916E+01 -.708E+02 0.459E+02 0.939E+00 0.350E+01 -.400E+01 -.558E-02 0.399E-02 0.195E-02 -.795E+02 -.493E+02 -.488E+02 0.874E+02 0.516E+02 0.497E+02 -.787E+01 -.227E+01 -.934E+00 -.590E-02 -.199E-02 -.838E-04 -.586E+02 -.289E+02 0.631E+02 0.665E+02 0.288E+02 -.651E+02 -.793E+01 0.108E+00 0.200E+01 -.385E-02 -.105E-02 0.185E-02 0.266E+02 -.496E+02 -.382E+02 -.266E+02 0.515E+02 0.406E+02 0.373E-01 -.187E+01 -.246E+01 0.566E-02 0.425E-03 -.132E-02 0.543E+02 -.402E+02 0.319E+02 -.561E+02 0.414E+02 -.341E+02 0.178E+01 -.118E+01 0.225E+01 0.426E-02 0.216E-02 -.799E-04 0.228E+02 0.527E+02 -.278E+02 -.232E+02 -.557E+02 0.283E+02 0.421E+00 0.304E+01 -.495E+00 0.111E-02 -.287E-03 0.167E-02 -.671E+01 -.642E+01 -.515E+02 0.868E+01 0.762E+01 0.536E+02 -.199E+01 -.120E+01 -.209E+01 0.324E-02 0.162E-02 0.843E-03 -.117E+02 0.555E+02 -.204E+01 0.144E+02 -.570E+02 0.223E+01 -.267E+01 0.153E+01 -.190E+00 0.561E-02 0.120E-02 0.885E-03 0.483E+02 0.504E+02 -.470E+01 -.506E+02 -.522E+02 0.550E+01 0.231E+01 0.188E+01 -.806E+00 -.853E-04 -.118E-02 0.926E-03 -.303E+02 -.314E+01 0.686E+02 0.361E+02 0.516E+01 -.725E+02 -.576E+01 -.201E+01 0.387E+01 0.254E-02 0.175E-02 0.375E-03 0.885E+02 -.226E+02 0.489E+02 -.944E+02 0.259E+02 -.513E+02 0.595E+01 -.325E+01 0.238E+01 0.259E-02 0.832E-03 -.821E-03 0.338E+02 -.794E+02 -.320E+02 -.340E+02 0.864E+02 0.337E+02 0.174E+00 -.700E+01 -.169E+01 0.786E-03 -.345E-02 0.122E-03 0.933E+02 0.173E+02 0.231E+02 -.993E+02 -.193E+02 -.265E+02 0.596E+01 0.199E+01 0.346E+01 0.353E-02 0.200E-02 0.319E-02 -.988E+02 0.151E+02 -.672E+01 0.104E+03 -.168E+02 0.796E+01 -.484E+01 0.174E+01 -.125E+01 0.129E-03 0.117E-02 0.115E-02 -.369E+02 -.861E+01 0.836E+02 0.367E+02 0.865E+01 -.889E+02 0.152E+00 -.315E-01 0.529E+01 -.177E-02 0.158E-02 -.166E-02 0.813E+01 -.886E+02 0.900E+01 -.739E+01 0.962E+02 -.948E+01 -.763E+00 -.757E+01 0.475E+00 -.369E-02 -.102E-02 0.625E-03 -.777E+02 0.382E+02 -.391E+02 0.824E+02 -.409E+02 0.394E+02 -.466E+01 0.267E+01 -.316E+00 -.133E-02 0.110E-02 0.225E-02 0.172E+02 0.507E+02 -.563E+02 -.211E+02 -.542E+02 0.578E+02 0.387E+01 0.348E+01 -.148E+01 -.355E-02 0.497E-03 0.188E-02 -.246E+02 -.297E+02 -.775E+02 0.247E+02 0.336E+02 0.811E+02 -.972E-01 -.390E+01 -.368E+01 -.199E-02 0.104E-02 0.163E-02 -.152E+02 -.769E+02 -.411E+02 0.145E+02 0.820E+02 0.425E+02 0.774E+00 -.512E+01 -.140E+01 -.160E-02 0.240E-02 0.101E-02 -.867E+02 -.598E+01 -.332E+02 0.919E+02 0.486E+01 0.340E+02 -.522E+01 0.112E+01 -.756E+00 0.114E-02 -.175E-03 0.922E-03 0.586E+00 0.616E+01 -.708E+02 -.336E+01 -.912E+01 0.744E+02 0.278E+01 0.296E+01 -.355E+01 -.271E-02 -.126E-02 0.214E-02 0.420E+02 -.123E+03 0.899E+01 -.451E+02 0.131E+03 -.948E+01 0.305E+01 -.775E+01 0.483E+00 -.153E-02 -.779E-03 0.136E-03 -.826E+02 -.960E+02 -.179E+02 0.873E+02 0.102E+03 0.209E+02 -.471E+01 -.616E+01 -.299E+01 -.332E-03 0.103E-02 0.118E-03 0.345E+02 0.934E+01 0.466E+02 -.375E+02 -.939E+01 -.475E+02 0.296E+01 0.530E-01 0.909E+00 -.445E-02 0.239E-02 -.122E-02 -.320E+02 -.481E+01 0.642E+02 0.338E+02 0.548E+01 -.666E+02 -.182E+01 -.653E+00 0.242E+01 -.402E-02 0.286E-02 -.301E-02 -.130E+02 0.541E+02 -.348E+02 0.142E+02 -.562E+02 0.368E+02 -.117E+01 0.211E+01 -.191E+01 -.324E-02 -.194E-02 0.199E-02 0.330E+02 0.196E+02 -.228E+02 -.353E+02 -.181E+02 0.241E+02 0.233E+01 -.157E+01 -.138E+01 -.445E-02 0.832E-03 0.163E-02 -.375E+02 0.240E+02 -.495E+02 0.381E+02 -.238E+02 0.525E+02 -.570E+00 -.220E+00 -.300E+01 -.271E-02 -.631E-03 0.560E-02 -.324E+02 0.597E+02 0.878E+01 0.327E+02 -.626E+02 -.963E+01 -.279E+00 0.293E+01 0.848E+00 -.218E-02 -.458E-02 0.108E-03 -.757E+02 -.483E+02 -.251E+02 0.787E+02 0.540E+02 0.284E+02 -.295E+01 -.575E+01 -.327E+01 0.105E-01 0.248E-01 0.135E-01 -.474E+02 0.600E+01 0.874E+02 0.481E+02 -.565E+01 -.944E+02 -.695E+00 -.351E+00 0.715E+01 0.104E-02 0.214E-02 -.303E-01 0.599E+02 -.421E+01 0.612E+02 -.647E+02 0.745E+01 -.655E+02 0.484E+01 -.321E+01 0.428E+01 0.521E-02 -.617E-02 0.580E-02 -.313E+02 0.783E+02 0.505E+02 0.350E+02 -.835E+02 -.541E+02 -.365E+01 0.513E+01 0.353E+01 -.948E-02 0.738E-02 0.477E-02 ----------------------------------------------------------------------------------------------- -.105E+03 -.541E+02 0.653E+01 0.149E-12 0.540E-12 0.469E-12 0.105E+03 0.540E+02 -.664E+01 -.171E+00 0.143E+00 0.840E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96509 11.32354 6.18976 -0.067280 -0.017939 0.037288 10.84071 9.08652 8.36854 -0.064188 0.035534 -0.036548 13.71077 9.89682 5.90288 -0.001736 -0.018197 0.011788 18.78092 12.53203 5.25593 0.036802 0.037031 -0.006540 17.79209 10.64237 7.54312 0.003369 0.004562 0.009916 19.12716 14.63854 7.56552 0.022212 0.006966 -0.000969 10.26902 10.79277 7.84959 0.335576 0.058413 0.044566 12.81114 11.52419 6.12622 -0.057171 -0.019733 0.003524 7.11101 10.84945 8.36082 0.236597 0.131768 -0.116344 5.85461 9.12071 10.48315 0.048020 -0.034065 0.067496 6.54213 7.93364 7.74486 0.044865 -0.065678 0.006656 17.48611 11.29281 5.82068 0.032914 -0.030682 -0.027853 18.59545 14.30096 5.80509 0.023197 0.005497 0.001118 17.28532 8.78834 3.72148 -0.000824 -0.070682 -0.005945 16.35267 6.09731 4.71757 -0.002594 0.010680 -0.032124 19.29830 6.71629 4.74450 0.013667 0.025621 -0.016642 10.67181 11.92600 8.99069 0.021165 -0.008486 -0.039666 8.62722 10.76369 7.73907 -0.453217 -0.024913 0.071786 13.20463 12.22954 7.60747 0.022906 -0.042597 -0.034713 13.18346 12.56077 4.87933 0.024723 -0.050720 -0.028700 16.02136 12.08675 5.74374 0.011138 0.008447 0.014669 17.47133 10.00400 4.80861 -0.016747 0.092669 0.052292 16.94932 14.60385 5.63715 0.022308 0.000331 -0.004222 19.41155 15.29435 4.75368 0.053252 0.047761 0.008330 6.52839 9.28761 8.87176 -0.041385 -0.066005 0.011149 6.36010 8.35548 6.08856 -0.046708 0.020303 -0.000990 4.34140 9.89940 10.78860 -0.024191 0.003013 -0.030917 17.66084 7.22528 4.36851 -0.019913 0.025764 -0.000275 20.52877 7.63897 3.97643 0.014659 0.005523 -0.084081 15.63731 5.23379 3.40952 0.014869 0.052896 0.100532 10.67282 10.60711 5.40292 -0.017848 0.016950 0.004062 10.50488 12.29380 5.93172 -0.008203 -0.019071 -0.003881 11.56900 12.29312 8.84104 -0.077110 -0.046296 0.010322 10.58150 8.31525 7.62727 0.002821 -0.014739 0.007596 10.36931 8.80956 9.32335 -0.009007 -0.021239 0.020499 11.93011 9.06362 8.51834 0.010271 0.003534 0.006577 14.79163 10.07701 5.86181 -0.025578 -0.065675 0.000735 13.42258 9.41073 4.95879 -0.044968 0.002077 -0.006821 13.51262 9.19148 6.72149 -0.048388 -0.016691 0.024020 14.13707 12.48844 7.69830 0.007973 -0.034063 0.001542 14.13229 12.53307 4.65760 0.017208 -0.032670 -0.018689 7.06403 11.73461 9.56388 -0.018262 -0.004521 0.005352 6.24583 11.41195 7.28497 -0.014358 -0.009041 0.008039 5.65427 7.65835 10.69833 0.005341 0.019279 -0.008584 6.80098 9.70516 11.47487 -0.005708 -0.005768 -0.024890 7.84033 7.19936 7.83336 -0.029463 0.020993 0.004794 5.41294 7.04267 8.14571 -0.000015 0.018102 -0.005520 7.16969 8.65149 5.55008 0.031126 0.007913 -0.017167 5.52080 8.82703 5.75898 0.005530 -0.000887 -0.002291 4.31718 10.89183 11.01135 0.006561 0.018059 0.007091 3.50021 9.62407 10.28536 0.007736 -0.002644 0.006884 19.78827 12.17472 5.52650 0.024376 0.013787 -0.006666 18.73929 12.54558 4.15180 0.025659 0.007978 -0.008338 16.15045 13.06753 5.68277 -0.028437 -0.012430 -0.006167 18.75058 10.10425 7.59809 0.006297 -0.002898 0.000230 17.00055 9.93730 7.83856 -0.017126 0.006468 -0.010727 17.81385 11.45212 8.28771 0.000218 0.011353 0.009013 18.96722 15.69385 7.83744 0.008801 -0.001462 0.004691 20.19404 14.40938 7.70771 0.013127 0.004797 0.023495 18.55498 14.02676 8.27960 0.004648 0.001173 -0.019590 16.61772 15.51365 5.58753 0.022136 0.006002 -0.003517 19.95225 16.00528 5.13053 0.002329 0.007224 -0.020278 15.85806 8.74302 3.28766 -0.013163 0.007772 0.000120 18.16271 9.10377 2.55861 0.006365 0.013390 0.000763 16.94987 5.08134 5.63393 0.001492 -0.005918 0.005450 15.24774 6.85507 5.36530 -0.017608 0.003581 0.002345 19.57781 6.83695 6.20690 0.002316 0.003481 0.007614 19.41456 5.28824 4.32150 -0.012054 0.003302 0.002426 20.93252 8.45212 4.43007 -0.001209 0.003766 0.001057 20.61928 7.69634 2.96427 -0.013321 -0.002496 0.091469 14.96691 5.69321 2.79918 -0.028623 0.016994 -0.029363 16.15891 4.52274 2.90527 0.031832 -0.042547 -0.038275 ----------------------------------------------------------------------------------- total drift: 0.021265 0.006968 -0.020891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6231788244 eV energy without entropy= -383.6812597299 energy(sigma->0) = -383.64253913 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.496 0.013 2.180 2 0.672 1.504 0.017 2.193 3 0.673 1.507 0.017 2.197 4 0.671 1.495 0.013 2.179 5 0.672 1.506 0.017 2.195 6 0.671 1.505 0.017 2.194 7 0.666 0.960 0.335 1.962 8 0.673 0.961 0.315 1.949 9 0.673 0.965 0.274 1.912 10 0.679 0.982 0.235 1.896 11 0.680 0.981 0.236 1.896 12 0.664 0.958 0.335 1.958 13 0.672 0.959 0.317 1.949 14 0.671 0.964 0.277 1.913 15 0.678 0.982 0.236 1.896 16 0.679 0.979 0.239 1.897 17 1.244 2.948 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.248 2.939 0.011 4.198 21 1.244 2.949 0.010 4.204 22 1.230 2.989 0.004 4.223 23 1.239 2.961 0.009 4.209 24 1.245 2.945 0.011 4.201 25 0.977 2.186 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.965 2.230 0.014 3.208 28 0.974 2.197 0.006 3.177 29 0.959 2.247 0.013 3.219 30 0.963 2.237 0.014 3.213 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 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.144 0.006 0.000 0.151 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 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 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.08 55.80 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508473. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 317.903 User time (sec): 311.898 System time (sec): 6.006 Elapsed time (sec): 318.344 Maximum memory used (kb): 2955324. Average memory used (kb): N/A Minor page faults: 269551 Major page faults: 0 Voluntary context switches: 4829