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 00:14:31 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 0.368 0.571 0.412- 31 1.10 32 1.10 8 1.87 7 1.88 2 0.363 0.459 0.557- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.460 0.500 0.393- 37 1.08 39 1.09 38 1.09 8 1.87 4 0.623 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.591 0.528 0.503- 56 1.10 57 1.10 55 1.10 12 1.86 6 0.636 0.728 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.344 0.544 0.523- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.430 0.581 0.408- 20 1.67 19 1.69 3 1.87 1 1.87 9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.197 0.460 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.220 0.401 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.581 0.559 0.388- 22 1.63 21 1.67 5 1.86 4 1.87 13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.642 0.331 0.317- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.357 0.601 0.599- 33 0.98 7 1.65 18 0.289 0.542 0.516- 9 1.63 7 1.66 19 0.442 0.617 0.507- 40 0.97 8 1.69 20 0.442 0.634 0.325- 41 0.98 8 1.67 21 0.532 0.597 0.383- 54 0.98 12 1.67 22 0.581 0.495 0.321- 12 1.63 14 1.65 23 0.563 0.725 0.376- 61 0.97 13 1.68 24 0.645 0.760 0.318- 62 0.97 13 1.66 25 0.219 0.469 0.591- 9 1.75 10 1.75 11 1.76 26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72 27 0.146 0.499 0.719- 51 1.02 50 1.02 10 1.73 28 0.587 0.357 0.291- 14 1.73 16 1.76 15 1.76 29 0.683 0.377 0.265- 69 1.02 70 1.02 16 1.72 30 0.519 0.257 0.228- 71 1.02 72 1.02 15 1.72 31 0.358 0.535 0.360- 1 1.10 32 0.352 0.619 0.395- 1 1.10 33 0.387 0.619 0.589- 17 0.98 34 0.355 0.420 0.508- 2 1.10 35 0.348 0.445 0.621- 2 1.10 36 0.400 0.458 0.567- 2 1.10 37 0.495 0.510 0.390- 3 1.08 38 0.451 0.477 0.330- 3 1.09 39 0.454 0.465 0.448- 3 1.09 40 0.473 0.631 0.513- 19 0.97 41 0.474 0.635 0.313- 20 0.98 42 0.237 0.591 0.637- 9 1.50 43 0.210 0.575 0.485- 9 1.49 44 0.190 0.387 0.713- 10 1.49 45 0.228 0.490 0.765- 10 1.49 46 0.263 0.364 0.522- 11 1.49 47 0.182 0.356 0.543- 11 1.49 48 0.241 0.437 0.370- 26 1.02 49 0.186 0.446 0.384- 26 1.02 50 0.146 0.549 0.734- 27 1.02 51 0.118 0.486 0.685- 27 1.02 52 0.657 0.604 0.370- 4 1.10 53 0.622 0.623 0.277- 4 1.10 54 0.533 0.646 0.378- 21 0.98 55 0.623 0.501 0.506- 5 1.10 56 0.565 0.492 0.524- 5 1.10 57 0.592 0.568 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.716 0.514- 6 1.10 60 0.617 0.697 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.796 0.343- 24 0.97 63 0.527 0.433 0.220- 14 1.49 64 0.604 0.451 0.171- 14 1.49 65 0.563 0.249 0.376- 15 1.49 66 0.507 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.260 0.288- 16 1.49 69 0.696 0.418 0.296- 29 1.02 70 0.686 0.380 0.198- 29 1.02 71 0.497 0.280 0.187- 30 1.02 72 0.537 0.222 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) 0.367617710 0.570727090 0.412080100 0.363224000 0.458850780 0.557467380 0.459930320 0.499947280 0.393108370 0.623319780 0.622001560 0.350866830 0.591159020 0.527511020 0.503238150 0.635722270 0.727511830 0.504593390 0.344410140 0.544070870 0.522782160 0.429623810 0.580846790 0.407601610 0.238950130 0.546769230 0.556960630 0.196780590 0.460427740 0.698661140 0.219786810 0.401049690 0.516129380 0.580953890 0.559410690 0.388381110 0.617642040 0.710462210 0.387433750 0.574433890 0.434539530 0.248181230 0.543387220 0.300319210 0.314978030 0.641620270 0.331131010 0.316553410 0.357431640 0.600812920 0.598739780 0.289203650 0.542217130 0.515830300 0.442015660 0.616726800 0.506709380 0.441748140 0.633646500 0.324513190 0.531504000 0.597019700 0.382935300 0.580885300 0.495179090 0.321232860 0.562666100 0.725279160 0.375886930 0.645411730 0.759781380 0.317608760 0.219222540 0.468671110 0.591244180 0.213698500 0.422303660 0.405750040 0.146318610 0.499450670 0.718805300 0.586954510 0.356526290 0.291213950 0.682604500 0.377345560 0.265448820 0.519439150 0.257078860 0.227842560 0.357610080 0.534964090 0.359795180 0.351964170 0.619049550 0.395068990 0.387314430 0.619184500 0.589127590 0.354533340 0.420260780 0.508136500 0.347513300 0.445031250 0.621178190 0.399574720 0.457625200 0.567398180 0.495304270 0.510005490 0.389966400 0.450627580 0.476646140 0.329859450 0.453945900 0.465215400 0.447808660 0.472897530 0.630736890 0.512861380 0.473717090 0.634731770 0.312525870 0.237190770 0.591014460 0.637277000 0.210051470 0.574951650 0.485389670 0.190070260 0.387351330 0.712927080 0.228304830 0.489609910 0.764686560 0.263059390 0.364499910 0.521954020 0.182204210 0.356349600 0.542735060 0.240717860 0.436877390 0.369656120 0.185703380 0.445604710 0.383524230 0.145569440 0.549064710 0.733816230 0.118303640 0.485707770 0.685253140 0.656625090 0.603663490 0.369655500 0.622483540 0.622765190 0.277251120 0.533163730 0.645857040 0.378295890 0.623277300 0.500985240 0.505889830 0.565053280 0.491999320 0.523530470 0.592092400 0.568035770 0.552825220 0.630469170 0.780285700 0.522790300 0.671314120 0.716114250 0.513982960 0.616756920 0.696963010 0.552391070 0.552281630 0.771160490 0.372993800 0.663252970 0.795523390 0.342645940 0.526855460 0.432678550 0.219554660 0.603723410 0.450682450 0.170830450 0.563338790 0.249472460 0.375966830 0.506577790 0.338227780 0.358069920 0.650838810 0.337249420 0.414089350 0.645344450 0.259728640 0.288454300 0.695855000 0.418157450 0.295737210 0.685595380 0.380315760 0.198046070 0.497277620 0.280368580 0.186901880 0.536901890 0.221604400 0.193925330 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) 0.36761771 0.57072709 0.41208010 0.36322400 0.45885078 0.55746738 0.45993032 0.49994728 0.39310837 0.62331978 0.62200156 0.35086683 0.59115902 0.52751102 0.50323815 0.63572227 0.72751183 0.50459339 0.34441014 0.54407087 0.52278216 0.42962381 0.58084679 0.40760161 0.23895013 0.54676923 0.55696063 0.19678059 0.46042774 0.69866114 0.21978681 0.40104969 0.51612938 0.58095389 0.55941069 0.38838111 0.61764204 0.71046221 0.38743375 0.57443389 0.43453953 0.24818123 0.54338722 0.30031921 0.31497803 0.64162027 0.33113101 0.31655341 0.35743164 0.60081292 0.59873978 0.28920365 0.54221713 0.51583030 0.44201566 0.61672680 0.50670938 0.44174814 0.63364650 0.32451319 0.53150400 0.59701970 0.38293530 0.58088530 0.49517909 0.32123286 0.56266610 0.72527916 0.37588693 0.64541173 0.75978138 0.31760876 0.21922254 0.46867111 0.59124418 0.21369850 0.42230366 0.40575004 0.14631861 0.49945067 0.71880530 0.58695451 0.35652629 0.29121395 0.68260450 0.37734556 0.26544882 0.51943915 0.25707886 0.22784256 0.35761008 0.53496409 0.35979518 0.35196417 0.61904955 0.39506899 0.38731443 0.61918450 0.58912759 0.35453334 0.42026078 0.50813650 0.34751330 0.44503125 0.62117819 0.39957472 0.45762520 0.56739818 0.49530427 0.51000549 0.38996640 0.45062758 0.47664614 0.32985945 0.45394590 0.46521540 0.44780866 0.47289753 0.63073689 0.51286138 0.47371709 0.63473177 0.31252587 0.23719077 0.59101446 0.63727700 0.21005147 0.57495165 0.48538967 0.19007026 0.38735133 0.71292708 0.22830483 0.48960991 0.76468656 0.26305939 0.36449991 0.52195402 0.18220421 0.35634960 0.54273506 0.24071786 0.43687739 0.36965612 0.18570338 0.44560471 0.38352423 0.14556944 0.54906471 0.73381623 0.11830364 0.48570777 0.68525314 0.65662509 0.60366349 0.36965550 0.62248354 0.62276519 0.27725112 0.53316373 0.64585704 0.37829589 0.62327730 0.50098524 0.50588983 0.56505328 0.49199932 0.52353047 0.59209240 0.56803577 0.55282522 0.63046917 0.78028570 0.52279030 0.67131412 0.71611425 0.51398296 0.61675692 0.69696301 0.55239107 0.55228163 0.77116049 0.37299380 0.66325297 0.79552339 0.34264594 0.52685546 0.43267855 0.21955466 0.60372341 0.45068245 0.17083045 0.56333879 0.24947246 0.37596683 0.50657779 0.33822778 0.35806992 0.65083881 0.33724942 0.41408935 0.64534445 0.25972864 0.28845430 0.69585500 0.41815745 0.29573721 0.68559538 0.38031576 0.19804607 0.49727762 0.28036858 0.18690188 0.53690189 0.22160440 0.19392533 position of ions in cartesian coordinates (Angst): 11.02853130 11.41454180 6.18120150 10.89672000 9.17701560 8.36201070 13.79790960 9.99894560 5.89662555 18.69959340 12.44003120 5.26300245 17.73477060 10.55022040 7.54857225 19.07166810 14.55023660 7.56890085 10.33230420 10.88141740 7.84173240 12.88871430 11.61693580 6.11402415 7.16850390 10.93538460 8.35440945 5.90341770 9.20855480 10.47991710 6.59360430 8.02099380 7.74194070 17.42861670 11.18821380 5.82571665 18.52926120 14.20924420 5.81150625 17.23301670 8.69079060 3.72271845 16.30161660 6.00638420 4.72467045 19.24860810 6.62262020 4.74830115 10.72294920 12.01625840 8.98109670 8.67610950 10.84434260 7.73745450 13.26046980 12.33453600 7.60064070 13.25244420 12.67293000 4.86769785 15.94512000 11.94039400 5.74402950 17.42655900 9.90358180 4.81849290 16.87998300 14.50558320 5.63830395 19.36235190 15.19562760 4.76413140 6.57667620 9.37342220 8.86866270 6.41095500 8.44607320 6.08625060 4.38955830 9.98901340 10.78207950 17.60863530 7.13052580 4.36820925 20.47813500 7.54691120 3.98173230 15.58317450 5.14157720 3.41763840 10.72830240 10.69928180 5.39692770 10.55892510 12.38099100 5.92603485 11.61943290 12.38369000 8.83691385 10.63600020 8.40521560 7.62204750 10.42539900 8.90062500 9.31767285 11.98724160 9.15250400 8.51097270 14.85912810 10.20010980 5.84949600 13.51882740 9.53292280 4.94789175 13.61837700 9.30430800 6.71712990 14.18692590 12.61473780 7.69292070 14.21151270 12.69463540 4.68788805 7.11572310 11.82028920 9.55915500 6.30154410 11.49903300 7.28084505 5.70210780 7.74702660 10.69390620 6.84914490 9.79219820 11.47029840 7.89178170 7.28999820 7.82931030 5.46612630 7.12699200 8.14102590 7.22153580 8.73754780 5.54484180 5.57110140 8.91209420 5.75286345 4.36708320 10.98129420 11.00724345 3.54910920 9.71415540 10.27879710 19.69875270 12.07326980 5.54483250 18.67450620 12.45530380 4.15876680 15.99491190 12.91714080 5.67443835 18.69831900 10.01970480 7.58834745 16.95159840 9.83998640 7.85295705 17.76277200 11.36071540 8.29237830 18.91407510 15.60571400 7.84185450 20.13942360 14.32228500 7.70974440 18.50270760 13.93926020 8.28586605 16.56844890 15.42320980 5.59490700 19.89758910 15.91046780 5.13968910 15.80566380 8.65357100 3.29331990 18.11170230 9.01364900 2.56245675 16.90016370 4.98944920 5.63950245 15.19733370 6.76455560 5.37104880 19.52516430 6.74498840 6.21134025 19.36033350 5.19457280 4.32681450 20.87565000 8.36314900 4.43605815 20.56786140 7.60631520 2.97069105 14.91832860 5.60737160 2.80352820 16.10705670 4.43208800 2.90887995 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2382 Maximum index for augmentation-charges 4250 (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 : 306 total energy-change (2. order) : 0.1628314E+04 (-0.4228241E+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 = 16332.39528734 -Hartree energ DENC = -21847.93127183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29865319 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01745588 eigenvalues EBANDS = -926.31580511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1628.31427165 eV energy without entropy = 1628.29681577 energy(sigma->0) = 1628.30845303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1325093E+04 (-0.1246527E+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 = 16332.39528734 -Hartree energ DENC = -21847.93127183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29865319 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00820787 eigenvalues EBANDS = -2251.38276592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.22164709 eV energy without entropy = 303.22985496 energy(sigma->0) = 303.22438305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6554804E+03 (-0.6503385E+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 = 16332.39528734 -Hartree energ DENC = -21847.93127183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29865319 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01729013 eigenvalues EBANDS = -2906.88866174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.25875072 eV energy without entropy = -352.27604086 energy(sigma->0) = -352.26451410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8066887E+02 (-0.8032185E+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 = 16332.39528734 -Hartree energ DENC = -21847.93127183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29865319 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03322308 eigenvalues EBANDS = -2987.57346076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.92761680 eV energy without entropy = -432.96083988 energy(sigma->0) = -432.93869116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1908126E+01 (-0.1904448E+01) number of electron 183.9999970 magnetization augmentation part 8.2883861 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -21847.93127183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29865319 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03344378 eigenvalues EBANDS = -2989.48180736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83574270 eV energy without entropy = -434.86918648 energy(sigma->0) = -434.84689063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4587406E+02 (-0.1486713E+02) number of electron 183.9999977 magnetization augmentation part 6.4077237 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 1.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22272.51840280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.53807101 PAW double counting = 10125.62103914 -9980.12269743 entropy T*S EENTRO = 0.04161152 eigenvalues EBANDS = -2539.15829556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96168119 eV energy without entropy = -389.00329271 energy(sigma->0) = -388.97555170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3503718E+01 (-0.1234204E+01) number of electron 183.9999977 magnetization augmentation part 6.1118169 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= 1.2933 1.2933 1.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22413.18872917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.75599964 PAW double counting = 15049.23934404 -14904.48314874 entropy T*S EENTRO = 0.04420659 eigenvalues EBANDS = -2402.46262803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.45796273 eV energy without entropy = -385.50216932 energy(sigma->0) = -385.47269826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1434896E+01 (-0.1860871E+00) number of electron 183.9999976 magnetization augmentation part 6.2098009 magnetization Broyden mixing: rms(total) = 0.41550E+00 rms(broyden)= 0.41546E+00 rms(prec ) = 0.43396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 2.3212 1.0837 1.0837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22485.68915713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.73220879 PAW double counting = 17270.02786043 -17125.49112903 entropy T*S EENTRO = 0.04491602 eigenvalues EBANDS = -2332.28475920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.02306718 eV energy without entropy = -384.06798320 energy(sigma->0) = -384.03803919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5584207E+00 (-0.6223243E-01) number of electron 183.9999977 magnetization augmentation part 6.1754332 magnetization Broyden mixing: rms(total) = 0.93214E-01 rms(broyden)= 0.93115E-01 rms(prec ) = 0.11299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.2839 1.0275 1.0275 1.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22570.95482161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06595953 PAW double counting = 18987.05265894 -18842.83767737 entropy T*S EENTRO = 0.04428113 eigenvalues EBANDS = -2250.47204008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46464653 eV energy without entropy = -383.50892766 energy(sigma->0) = -383.47940690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3503895E-01 (-0.2559839E-01) number of electron 183.9999976 magnetization augmentation part 6.1658533 magnetization Broyden mixing: rms(total) = 0.10636E+00 rms(broyden)= 0.10615E+00 rms(prec ) = 0.12480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 2.2503 1.4438 1.0459 1.0459 0.3932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22590.10488965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46496186 PAW double counting = 18995.22247005 -18850.94521862 entropy T*S EENTRO = 0.04546215 eigenvalues EBANDS = -2231.74938630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42960758 eV energy without entropy = -383.47506972 energy(sigma->0) = -383.44476163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2131500E-01 (-0.2452314E-01) number of electron 183.9999976 magnetization augmentation part 6.1652261 magnetization Broyden mixing: rms(total) = 0.75106E-01 rms(broyden)= 0.74754E-01 rms(prec ) = 0.89847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 2.2050 1.6351 1.0610 1.0610 0.6177 0.2975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22597.71793181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59827561 PAW double counting = 18989.90410571 -18845.59457347 entropy T*S EENTRO = 0.04591586 eigenvalues EBANDS = -2224.28107741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40829258 eV energy without entropy = -383.45420843 energy(sigma->0) = -383.42359786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1699824E-01 (-0.5577123E-02) number of electron 183.9999976 magnetization augmentation part 6.1662421 magnetization Broyden mixing: rms(total) = 0.56505E-01 rms(broyden)= 0.56300E-01 rms(prec ) = 0.70642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 2.2235 2.2235 1.1308 1.1308 0.9367 0.3380 0.3380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22607.12183624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75606127 PAW double counting = 18986.23089523 -18841.88824694 entropy T*S EENTRO = 0.04337577 eigenvalues EBANDS = -2215.04853635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39129433 eV energy without entropy = -383.43467010 energy(sigma->0) = -383.40575292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2000571E-01 (-0.5155968E-02) number of electron 183.9999976 magnetization augmentation part 6.1669213 magnetization Broyden mixing: rms(total) = 0.32017E-01 rms(broyden)= 0.31875E-01 rms(prec ) = 0.44239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 2.6108 2.6108 1.0680 1.0680 1.0103 0.9487 0.3255 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22625.23939361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06802957 PAW double counting = 18983.90283853 -18839.50700237 entropy T*S EENTRO = 0.04294080 eigenvalues EBANDS = -2197.27569448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37128863 eV energy without entropy = -383.41422943 energy(sigma->0) = -383.38560223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5751026E-02 (-0.1828208E-02) number of electron 183.9999976 magnetization augmentation part 6.1636435 magnetization Broyden mixing: rms(total) = 0.20533E-01 rms(broyden)= 0.20463E-01 rms(prec ) = 0.29531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 3.1143 2.5137 1.1077 1.1077 1.0505 0.9528 0.9528 0.3288 0.3288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22641.99992271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34300842 PAW double counting = 18977.05648559 -18832.63430072 entropy T*S EENTRO = 0.04065287 eigenvalues EBANDS = -2180.80845399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36553760 eV energy without entropy = -383.40619047 energy(sigma->0) = -383.37908856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7089408E-02 (-0.1447035E-02) number of electron 183.9999976 magnetization augmentation part 6.1608557 magnetization Broyden mixing: rms(total) = 0.18474E-01 rms(broyden)= 0.18419E-01 rms(prec ) = 0.24018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 3.4736 2.4915 1.2526 1.2526 1.0017 1.0017 1.0247 0.8717 0.3303 0.3303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22653.29128051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46340876 PAW double counting = 18955.09051823 -18810.65716513 entropy T*S EENTRO = 0.04174149 eigenvalues EBANDS = -2169.65684279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37262701 eV energy without entropy = -383.41436849 energy(sigma->0) = -383.38654084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1008158E-01 (-0.6521014E-03) number of electron 183.9999976 magnetization augmentation part 6.1605754 magnetization Broyden mixing: rms(total) = 0.10907E-01 rms(broyden)= 0.10872E-01 rms(prec ) = 0.14873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 4.3475 2.4583 2.3622 0.9829 0.9829 1.1213 1.1213 1.0386 0.7863 0.3302 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22661.36368076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51682913 PAW double counting = 18938.99314885 -18794.55359194 entropy T*S EENTRO = 0.04209612 eigenvalues EBANDS = -2161.65450293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38270859 eV energy without entropy = -383.42480471 energy(sigma->0) = -383.39674063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1293288E-01 (-0.4075191E-03) number of electron 183.9999976 magnetization augmentation part 6.1597649 magnetization Broyden mixing: rms(total) = 0.71733E-02 rms(broyden)= 0.71409E-02 rms(prec ) = 0.92379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 5.0965 2.6158 2.4504 1.0065 1.0065 0.9962 0.9962 1.0524 0.9935 0.8935 0.3302 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22669.87778229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57084913 PAW double counting = 18931.64178616 -18787.20361555 entropy T*S EENTRO = 0.04227621 eigenvalues EBANDS = -2153.20614806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39564147 eV energy without entropy = -383.43791768 energy(sigma->0) = -383.40973354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7049810E-02 (-0.2090543E-03) number of electron 183.9999976 magnetization augmentation part 6.1602054 magnetization Broyden mixing: rms(total) = 0.51652E-02 rms(broyden)= 0.51548E-02 rms(prec ) = 0.64410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 5.3926 2.6711 2.4525 1.1465 1.1004 1.1004 0.9697 0.9697 0.8593 0.8593 0.3302 0.3302 0.6246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22672.53149056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57155884 PAW double counting = 18930.28359978 -18785.84359627 entropy T*S EENTRO = 0.04354287 eigenvalues EBANDS = -2150.56329888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40269128 eV energy without entropy = -383.44623415 energy(sigma->0) = -383.41720557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5197086E-02 (-0.3081969E-04) number of electron 183.9999976 magnetization augmentation part 6.1603815 magnetization Broyden mixing: rms(total) = 0.39365E-02 rms(broyden)= 0.39346E-02 rms(prec ) = 0.50020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5567 6.1383 2.9055 2.3386 1.9549 1.1828 1.1828 1.0017 1.0017 0.8575 0.8575 0.8562 0.8562 0.3302 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22673.65396324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56664855 PAW double counting = 18933.68233443 -18789.24065388 entropy T*S EENTRO = 0.04407824 eigenvalues EBANDS = -2149.44332541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40788837 eV energy without entropy = -383.45196661 energy(sigma->0) = -383.42258111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7562938E-02 (-0.5055197E-04) number of electron 183.9999976 magnetization augmentation part 6.1604001 magnetization Broyden mixing: rms(total) = 0.28500E-02 rms(broyden)= 0.28387E-02 rms(prec ) = 0.36180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 6.6434 3.0331 2.3371 2.0665 1.2691 1.2691 1.0358 1.0358 0.8504 0.8504 0.8183 0.8456 0.8456 0.3302 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22675.15082152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55836376 PAW double counting = 18940.03221223 -18795.58825467 entropy T*S EENTRO = 0.04546804 eigenvalues EBANDS = -2147.94941208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41545130 eV energy without entropy = -383.46091934 energy(sigma->0) = -383.43060732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2509178E-02 (-0.3729774E-04) number of electron 183.9999976 magnetization augmentation part 6.1599653 magnetization Broyden mixing: rms(total) = 0.25594E-02 rms(broyden)= 0.25553E-02 rms(prec ) = 0.32578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 6.7623 3.1846 2.2631 2.2631 1.2877 1.2877 0.3302 0.3302 1.0075 1.0075 0.8678 0.8678 0.8162 0.8162 0.7451 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22675.70095418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55812018 PAW double counting = 18941.89103518 -18797.44742503 entropy T*S EENTRO = 0.04644320 eigenvalues EBANDS = -2147.40217277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41796048 eV energy without entropy = -383.46440369 energy(sigma->0) = -383.43344155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.1293963E-02 (-0.1324406E-04) number of electron 183.9999976 magnetization augmentation part 6.1599578 magnetization Broyden mixing: rms(total) = 0.23986E-02 rms(broyden)= 0.23947E-02 rms(prec ) = 0.31121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 6.7596 3.1825 2.2526 2.2526 1.2967 1.2967 1.0112 1.0112 0.8610 0.8610 0.8355 0.8355 0.7557 0.7557 0.3302 0.3302 0.1395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22675.93329077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55599295 PAW double counting = 18942.45794749 -18798.01434125 entropy T*S EENTRO = 0.04715684 eigenvalues EBANDS = -2147.16971263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41925444 eV energy without entropy = -383.46641128 energy(sigma->0) = -383.43497339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.9154783E-05 (-0.2287134E-05) number of electron 183.9999976 magnetization augmentation part 6.1599578 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16332.39528734 -Hartree energ DENC = -22675.93090793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55599664 PAW double counting = 18942.45387255 -18798.01026743 entropy T*S EENTRO = 0.04714818 eigenvalues EBANDS = -2147.17208022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41924529 eV energy without entropy = -383.46639347 energy(sigma->0) = -383.43496135 -------------------------------------------------------------------------------------------------------- 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 -57.1287 2 -57.1974 3 -57.1343 4 -58.0110 5 -57.9205 6 -58.3529 7 -92.8331 8 -92.9038 9 -93.0965 10 -92.9407 11 -92.9114 12 -93.6245 13 -93.9436 14 -93.4347 15 -93.0234 16 -93.1799 17 -79.1241 18 -79.6444 19 -79.8507 20 -79.4933 21 -80.1504 22 -80.1795 23 -80.9134 24 -80.6121 25 -72.1055 26 -72.3111 27 -72.4728 28 -72.1920 29 -72.7000 30 -72.3402 31 -41.2394 32 -41.1519 33 -43.2320 34 -41.0254 35 -40.9914 36 -41.0459 37 -41.1221 38 -41.1070 39 -41.1341 40 -44.1884 41 -43.7991 42 -39.8648 43 -39.7849 44 -39.9605 45 -39.9529 46 -39.8735 47 -39.9281 48 -43.0013 49 -43.0341 50 -43.1400 51 -43.1639 52 -42.1410 53 -42.0655 54 -44.1825 55 -41.7243 56 -41.6673 57 -41.7651 58 -42.1640 59 -42.1349 60 -42.1163 61 -45.1994 62 -45.0334 63 -40.1893 64 -40.1559 65 -40.1033 66 -40.0771 67 -40.1156 68 -40.1174 69 -43.4428 70 -43.3953 71 -43.0581 72 -43.0733 E-fermi : -5.3152 XC(G=0): -1.0929 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4339 2.00000 2 -24.9097 2.00000 3 -24.7067 2.00000 4 -24.3390 2.00000 5 -24.1121 2.00000 6 -23.9100 2.00000 7 -23.7481 2.00000 8 -23.3749 2.00000 9 -20.8604 2.00000 10 -20.6319 2.00000 11 -20.5022 2.00000 12 -20.4525 2.00000 13 -19.8247 2.00000 14 -19.6551 2.00000 15 -17.6549 2.00000 16 -17.1762 2.00000 17 -16.7773 2.00000 18 -16.7153 2.00000 19 -16.2661 2.00000 20 -15.9131 2.00000 21 -14.2252 2.00000 22 -13.8040 2.00000 23 -13.4576 2.00000 24 -13.0721 2.00000 25 -12.9897 2.00000 26 -12.8780 2.00000 27 -12.7428 2.00000 28 -12.6241 2.00000 29 -12.1960 2.00000 30 -12.1800 2.00000 31 -11.8381 2.00000 32 -11.6516 2.00000 33 -11.5763 2.00000 34 -11.4916 2.00000 35 -11.4348 2.00000 36 -11.4204 2.00000 37 -10.9603 2.00000 38 -10.6135 2.00000 39 -10.4795 2.00000 40 -10.4179 2.00000 41 -10.2488 2.00000 42 -10.1240 2.00000 43 -9.8926 2.00000 44 -9.8067 2.00000 45 -9.7611 2.00000 46 -9.7184 2.00000 47 -9.6533 2.00000 48 -9.5712 2.00000 49 -9.5216 2.00000 50 -9.4870 2.00000 51 -9.3107 2.00000 52 -9.2416 2.00000 53 -9.1783 2.00000 54 -9.0913 2.00000 55 -8.9804 2.00000 56 -8.8997 2.00000 57 -8.8524 2.00000 58 -8.7927 2.00000 59 -8.6521 2.00000 60 -8.5466 2.00000 61 -8.5197 2.00000 62 -8.4978 2.00000 63 -8.4368 2.00000 64 -8.3173 2.00000 65 -8.2715 2.00000 66 -8.1771 2.00000 67 -8.0163 2.00000 68 -7.8458 2.00000 69 -7.8175 2.00000 70 -7.6738 2.00000 71 -7.6101 2.00000 72 -7.5075 2.00000 73 -7.4263 2.00000 74 -7.4023 2.00000 75 -7.2610 2.00000 76 -7.2481 2.00000 77 -7.2321 2.00000 78 -7.2138 2.00000 79 -7.0679 2.00000 80 -6.8814 2.00000 81 -6.7245 2.00000 82 -6.5422 2.00000 83 -6.4849 2.00000 84 -6.4323 2.00000 85 -6.2789 2.00000 86 -6.2227 2.00000 87 -6.1682 2.00000 88 -5.8185 2.00215 89 -5.6687 2.03141 90 -5.5189 2.05387 91 -5.5032 2.03546 92 -5.4439 1.87710 93 -1.0938 -0.00000 94 -0.6169 -0.00000 95 -0.4302 -0.00000 96 -0.3464 -0.00000 97 -0.3108 -0.00000 98 -0.1972 -0.00000 99 -0.1084 -0.00000 100 0.1030 0.00000 101 0.1181 0.00000 102 0.1447 0.00000 103 0.1909 0.00000 104 0.2520 0.00000 105 0.3037 0.00000 106 0.3435 0.00000 107 0.4192 0.00000 108 0.4263 0.00000 109 0.4956 0.00000 110 0.5278 0.00000 111 0.5458 0.00000 112 0.5737 0.00000 113 0.5851 0.00000 114 0.6245 0.00000 115 0.6718 0.00000 116 0.6933 0.00000 117 0.7069 0.00000 118 0.7466 0.00000 119 0.8030 0.00000 120 0.8367 0.00000 121 0.8460 0.00000 122 0.8575 0.00000 123 0.9190 0.00000 124 0.9448 0.00000 125 0.9685 0.00000 126 0.9939 0.00000 127 1.0061 0.00000 128 1.0449 0.00000 129 1.0902 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 10.152 13.499 0.001 -0.003 -0.002 -0.002 0.009 0.005 13.499 17.948 0.001 -0.004 -0.002 -0.002 0.012 0.007 0.001 0.001 -4.293 -0.002 0.001 8.400 0.004 -0.002 -0.003 -0.004 -0.002 -4.288 -0.002 0.004 8.391 0.004 -0.002 -0.002 0.001 -0.002 -4.286 -0.002 0.004 8.388 -0.002 -0.002 8.400 0.004 -0.002 -18.571 -0.008 0.005 0.009 0.012 0.004 8.391 0.004 -0.008 -18.555 -0.007 0.005 0.007 -0.002 0.004 8.388 0.005 -0.007 -18.549 total augmentation occupancy for first ion, spin component: 1 7.242 -3.066 0.054 -0.173 -0.121 0.007 -0.027 -0.019 -3.066 1.324 -0.039 0.139 0.091 -0.004 0.015 0.010 0.054 -0.039 1.590 -0.002 0.000 0.139 0.005 -0.003 -0.173 0.139 -0.002 1.596 -0.008 0.005 0.129 0.003 -0.121 0.091 0.000 -0.008 1.592 -0.003 0.003 0.125 0.007 -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 -0.019 0.010 -0.003 0.003 0.125 -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 4644.30009 5739.15791 5948.92491 1641.38033 978.57288 -2195.06084 Hartree 6383.10974 7812.17999 8482.16660 1379.76458 807.25577 -2013.13751 E(xc) -723.24786 -724.05683 -725.30703 0.73124 0.39435 -0.19071 Local -12961.65046-15528.17122-16467.01348 -2995.62100 -1758.67631 4213.00686 n-local -66.04139 -62.73608 -66.68315 0.40085 0.52185 0.47246 augment 8.20901 9.69084 13.50622 -1.33385 -1.09782 -0.15873 Kinetic 2693.78639 2730.96489 2790.12713 -23.67444 -26.95354 -4.91024 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.7717348 -10.2077546 -11.5160548 1.6477053 0.0171812 0.0212821 in kB -1.5615416 -1.8171815 -2.0500847 0.2933240 0.0030586 0.0037886 external PRESSURE = -1.8096026 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 ----------------------------------------------------------------------------------------------- 0.118E+03 -.327E+02 0.113E+03 -.117E+03 0.321E+02 -.110E+03 -.157E+01 0.566E+00 -.299E+01 -.199E-02 -.177E-02 -.284E-01 0.178E+01 0.155E+03 -.767E+02 -.290E+01 -.152E+03 0.758E+02 0.112E+01 -.296E+01 0.921E+00 -.134E-01 -.354E-01 0.908E-02 0.410E+02 0.136E+03 0.266E+02 -.420E+02 -.133E+03 -.261E+02 0.636E+00 -.243E+01 -.470E+00 0.249E-01 -.142E-01 -.146E-01 -.190E+03 -.198E+02 0.559E+02 0.187E+03 0.201E+02 -.537E+02 0.313E+01 -.236E+00 -.218E+01 0.243E-02 -.194E-02 -.113E-02 -.113E+03 0.569E+02 -.178E+03 0.113E+03 -.561E+02 0.175E+03 0.832E+00 -.845E+00 0.270E+01 0.901E-02 -.530E-02 -.221E-02 -.129E+03 -.973E+02 -.138E+03 0.128E+03 0.967E+02 0.135E+03 0.898E+00 0.657E+00 0.265E+01 0.493E-02 0.103E-02 -.282E-03 0.379E+02 0.265E+02 -.137E+01 -.338E+02 -.276E+02 0.113E+01 -.408E+01 0.110E+01 0.167E+00 -.362E-01 -.167E-01 -.379E-02 0.784E+02 0.122E+02 0.471E+02 -.793E+02 -.154E+02 -.482E+02 0.542E+00 0.333E+01 0.112E+01 0.251E-01 -.647E-03 -.166E-01 0.176E+03 -.140E+03 -.232E+02 -.178E+03 0.142E+03 0.239E+02 0.194E+01 -.221E+01 -.717E+00 -.427E-01 -.305E-01 0.109E-01 0.625E+02 0.705E+02 -.137E+03 -.621E+02 -.715E+02 0.140E+03 -.465E+00 0.966E+00 -.226E+01 -.182E-01 0.194E-02 -.892E-02 0.905E+02 0.178E+03 0.117E+01 -.904E+02 -.180E+03 -.220E+01 -.113E+00 0.212E+01 0.102E+01 -.193E-01 0.490E-02 0.801E-02 -.137E+03 -.682E+00 -.469E+02 0.139E+03 0.239E+01 0.496E+02 -.193E+01 -.160E+01 -.271E+01 0.998E-02 -.836E-02 -.566E-02 -.135E+03 -.786E+02 -.321E+02 0.137E+03 0.770E+02 0.344E+02 -.227E+01 0.158E+01 -.229E+01 0.634E-02 0.492E-03 -.125E-02 -.141E+02 0.425E+02 0.190E+03 0.128E+02 -.440E+02 -.193E+03 0.132E+01 0.159E+01 0.360E+01 0.224E-02 -.134E-01 -.766E-03 0.349E+02 0.138E+03 -.688E+02 -.366E+02 -.139E+03 0.703E+02 0.168E+01 0.106E+01 -.167E+01 0.212E-02 -.707E-02 -.150E-01 -.143E+03 0.157E+03 -.508E+02 0.145E+03 -.158E+03 0.517E+02 -.182E+01 0.104E+01 -.952E+00 -.122E-01 -.141E-02 -.204E-02 0.930E+02 -.203E+03 -.278E+03 -.120E+03 0.210E+03 0.305E+03 0.266E+02 -.743E+01 -.266E+02 -.283E-01 0.853E-02 0.292E-01 0.171E+03 -.657E+02 0.660E+02 -.172E+03 0.638E+02 -.804E+02 0.438E+00 0.190E+01 0.144E+02 -.928E-01 -.378E-01 0.536E-02 0.874E+01 -.177E+03 -.234E+03 -.386E+02 0.178E+03 0.253E+03 0.299E+02 -.113E+01 -.197E+02 0.445E-01 0.689E-02 -.831E-02 0.149E+03 -.234E+03 0.266E+03 -.181E+03 0.252E+03 -.281E+03 0.314E+02 -.181E+02 0.154E+02 0.267E-01 0.918E-02 -.287E-01 0.397E+02 -.587E+02 0.175E+02 -.670E+02 0.361E+02 -.161E+02 0.272E+02 0.228E+02 -.130E+01 0.298E-01 -.592E-02 -.105E-01 -.132E+03 0.713E+02 0.100E+03 0.136E+03 -.736E+02 -.993E+02 -.360E+01 0.226E+01 -.116E+01 0.873E-02 -.178E-01 -.703E-02 0.785E+02 -.252E+03 0.339E+02 -.925E+02 0.222E+03 -.360E+02 0.140E+02 0.300E+02 0.212E+01 0.190E-01 0.306E-02 -.441E-02 -.228E+03 -.211E+03 0.190E+03 0.222E+03 0.199E+03 -.226E+03 0.613E+01 0.114E+02 0.358E+02 0.685E-02 0.472E-02 -.280E-02 0.132E+03 0.516E+02 -.533E+02 -.132E+03 -.525E+02 0.537E+02 -.683E+00 0.905E+00 -.386E+00 -.391E-01 -.158E-01 0.795E-02 0.145E+03 0.103E+03 0.161E+03 -.147E+03 -.117E+03 -.160E+03 0.125E+01 0.147E+02 -.152E+01 -.170E-01 -.603E-02 0.126E-01 0.195E+03 -.206E+02 -.108E+03 -.190E+03 0.116E+02 0.119E+03 -.412E+01 0.900E+01 -.112E+02 0.699E-02 -.889E-02 -.408E-02 -.663E+02 0.135E+03 0.335E+02 0.665E+02 -.136E+03 -.341E+02 -.137E+00 0.985E+00 0.628E+00 -.858E-02 -.112E-01 -.668E-02 -.254E+03 0.613E+02 0.566E+02 0.257E+03 -.727E+02 -.515E+02 -.318E+01 0.114E+02 -.515E+01 -.835E-02 -.478E-02 -.399E-03 0.726E+02 0.178E+03 0.792E+02 -.784E+02 -.183E+03 -.660E+02 0.577E+01 0.460E+01 -.131E+02 0.177E-02 -.839E-04 0.144E-02 0.418E+02 0.359E+02 0.705E+02 -.433E+02 -.393E+02 -.743E+02 0.147E+01 0.337E+01 0.377E+01 -.407E-02 -.494E-02 -.850E-02 0.543E+02 -.714E+02 0.390E+02 -.565E+02 0.760E+02 -.402E+02 0.226E+01 -.461E+01 0.126E+01 -.459E-02 0.463E-02 -.669E-02 -.583E+02 -.639E+02 -.352E+02 0.656E+02 0.671E+02 0.342E+02 -.736E+01 -.315E+01 0.103E+01 0.706E-02 0.495E-02 0.311E-02 0.155E+02 0.758E+02 0.283E+02 -.168E+02 -.796E+02 -.319E+02 0.127E+01 0.380E+01 0.357E+01 -.661E-02 -.873E-02 -.278E-02 0.200E+02 0.453E+02 -.704E+02 -.223E+02 -.467E+02 0.751E+02 0.228E+01 0.137E+01 -.467E+01 -.823E-02 -.712E-02 0.711E-02 -.492E+02 0.375E+02 -.334E+02 0.544E+02 -.376E+02 0.342E+02 -.530E+01 0.153E+00 -.765E+00 0.528E-02 -.617E-02 0.255E-02 -.303E+02 0.267E+02 0.122E+01 0.362E+02 -.257E+02 -.151E+01 -.561E+01 -.114E+01 0.290E+00 0.758E-02 -.257E-02 -.303E-02 0.288E+02 0.499E+02 0.648E+02 -.303E+02 -.524E+02 -.696E+02 0.133E+01 0.234E+01 0.475E+01 0.483E-02 -.434E-02 -.560E-02 0.925E+01 0.676E+02 -.436E+02 -.103E+02 -.714E+02 0.479E+02 0.850E+00 0.353E+01 -.414E+01 0.621E-02 -.474E-02 -.199E-02 -.782E+02 -.533E+02 -.499E+02 0.860E+02 0.556E+02 0.509E+02 -.779E+01 -.244E+01 -.950E+00 0.730E-02 0.108E-02 -.472E-03 -.578E+02 -.369E+02 0.603E+02 0.656E+02 0.371E+02 -.621E+02 -.793E+01 -.287E+00 0.166E+01 0.480E-02 0.269E-03 -.362E-02 0.268E+02 -.497E+02 -.382E+02 -.269E+02 0.515E+02 0.406E+02 0.537E-01 -.186E+01 -.245E+01 -.933E-02 -.664E-02 0.178E-02 0.546E+02 -.403E+02 0.319E+02 -.564E+02 0.415E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 -.601E-02 -.603E-02 0.216E-02 0.231E+02 0.527E+02 -.278E+02 -.235E+02 -.557E+02 0.283E+02 0.423E+00 0.304E+01 -.490E+00 -.158E-02 0.538E-02 -.262E-02 -.651E+01 -.648E+01 -.516E+02 0.852E+01 0.769E+01 0.536E+02 -.199E+01 -.121E+01 -.209E+01 -.778E-02 -.286E-02 -.265E-02 -.115E+02 0.554E+02 -.207E+01 0.142E+02 -.570E+02 0.226E+01 -.268E+01 0.153E+01 -.189E+00 -.981E-02 0.952E-03 0.352E-03 0.485E+02 0.504E+02 -.468E+01 -.508E+02 -.523E+02 0.548E+01 0.230E+01 0.188E+01 -.802E+00 0.116E-02 0.458E-02 0.608E-03 -.300E+02 -.288E+01 0.686E+02 0.358E+02 0.485E+01 -.725E+02 -.574E+01 -.197E+01 0.387E+01 -.785E-02 -.325E-02 0.280E-02 0.888E+02 -.224E+02 0.492E+02 -.948E+02 0.256E+02 -.516E+02 0.598E+01 -.322E+01 0.241E+01 0.328E-03 -.244E-02 0.321E-02 0.339E+02 -.794E+02 -.321E+02 -.340E+02 0.864E+02 0.338E+02 0.161E+00 -.699E+01 -.170E+01 0.573E-03 -.910E-02 -.213E-02 0.935E+02 0.173E+02 0.232E+02 -.995E+02 -.193E+02 -.266E+02 0.597E+01 0.200E+01 0.347E+01 0.771E-02 0.823E-03 0.237E-02 -.993E+02 0.154E+02 -.732E+01 0.104E+03 -.171E+02 0.861E+01 -.481E+01 0.179E+01 -.131E+01 0.677E-05 -.270E-03 -.174E-03 -.381E+02 -.872E+01 0.838E+02 0.380E+02 0.876E+01 -.891E+02 0.722E-01 -.437E-01 0.529E+01 0.624E-03 -.624E-03 -.399E-03 0.863E+01 -.930E+02 0.107E+02 -.807E+01 0.101E+03 -.112E+02 -.209E+00 -.796E+01 0.558E+00 0.459E-02 -.471E-03 -.144E-02 -.787E+02 0.383E+02 -.387E+02 0.834E+02 -.410E+02 0.390E+02 -.468E+01 0.263E+01 -.238E+00 0.100E-02 -.133E-02 -.529E-04 0.164E+02 0.520E+02 -.572E+02 -.202E+02 -.555E+02 0.587E+02 0.383E+01 0.351E+01 -.153E+01 0.368E-02 -.171E-02 -.551E-03 -.257E+02 -.293E+02 -.778E+02 0.259E+02 0.332E+02 0.815E+02 -.129E+00 -.390E+01 -.368E+01 0.281E-02 -.972E-03 0.467E-03 -.159E+02 -.771E+02 -.411E+02 0.151E+02 0.822E+02 0.425E+02 0.758E+00 -.512E+01 -.140E+01 0.133E-02 0.871E-03 0.218E-03 -.871E+02 -.607E+01 -.331E+02 0.924E+02 0.496E+01 0.338E+02 -.522E+01 0.111E+01 -.752E+00 0.108E-02 0.184E-03 0.334E-03 -.306E+00 0.607E+01 -.710E+02 -.246E+01 -.904E+01 0.746E+02 0.277E+01 0.296E+01 -.356E+01 0.200E-02 -.316E-04 0.465E-03 0.391E+02 -.125E+03 0.860E+01 -.419E+02 0.132E+03 -.903E+01 0.287E+01 -.780E+01 0.432E+00 0.283E-02 0.127E-02 -.745E-03 -.826E+02 -.964E+02 -.178E+02 0.873E+02 0.103E+03 0.208E+02 -.468E+01 -.621E+01 -.298E+01 0.139E-02 0.122E-02 -.446E-03 0.351E+02 0.101E+02 0.467E+02 -.381E+02 -.101E+02 -.476E+02 0.297E+01 0.385E-01 0.902E+00 0.292E-02 -.412E-02 -.118E-02 -.321E+02 -.458E+01 0.643E+02 0.340E+02 0.526E+01 -.667E+02 -.182E+01 -.669E+00 0.241E+01 -.105E-02 -.215E-02 0.367E-04 -.128E+02 0.541E+02 -.349E+02 0.139E+02 -.562E+02 0.368E+02 -.117E+01 0.212E+01 -.190E+01 -.971E-03 0.794E-03 -.349E-02 0.341E+02 0.194E+02 -.230E+02 -.365E+02 -.178E+02 0.244E+02 0.233E+01 -.157E+01 -.138E+01 0.480E-02 -.409E-02 -.469E-02 -.375E+02 0.242E+02 -.495E+02 0.381E+02 -.240E+02 0.525E+02 -.562E+00 -.222E+00 -.301E+01 -.161E-02 -.612E-03 -.104E-02 -.324E+02 0.597E+02 0.875E+01 0.326E+02 -.627E+02 -.961E+01 -.261E+00 0.294E+01 0.847E+00 -.251E-02 0.803E-03 0.790E-04 -.756E+02 -.483E+02 -.251E+02 0.785E+02 0.541E+02 0.284E+02 -.291E+01 -.577E+01 -.327E+01 -.864E-03 -.112E-02 -.205E-03 -.476E+02 0.598E+01 0.875E+02 0.483E+02 -.561E+01 -.946E+02 -.693E+00 -.368E+00 0.718E+01 -.117E-02 -.686E-03 -.368E-03 0.598E+02 -.461E+01 0.612E+02 -.646E+02 0.783E+01 -.654E+02 0.477E+01 -.323E+01 0.427E+01 0.462E-02 -.206E-02 0.239E-02 -.311E+02 0.779E+02 0.506E+02 0.347E+02 -.830E+02 -.541E+02 -.362E+01 0.506E+01 0.352E+01 -.232E-02 0.466E-02 0.300E-02 ----------------------------------------------------------------------------------------------- -.102E+03 -.610E+02 0.551E+01 -.568E-13 -.128E-12 -.711E-14 0.102E+03 0.612E+02 -.539E+01 -.963E-01 -.261E+00 -.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02853 11.41454 6.18120 0.077464 -0.027372 0.033646 10.89672 9.17702 8.36201 -0.002956 0.000968 0.006346 13.79791 9.99895 5.89663 -0.344449 0.105821 -0.000220 18.69959 12.44003 5.26300 0.160377 0.056714 -0.015455 17.73477 10.55022 7.54857 0.061224 -0.015955 0.035100 19.07167 14.55024 7.56890 -0.000550 0.001523 0.015621 10.33230 10.88142 7.84173 -0.099874 -0.007587 -0.078894 12.88871 11.61694 6.11402 -0.287109 0.151738 -0.000169 7.16850 10.93538 8.35441 -0.047371 0.058417 0.030824 5.90342 9.20855 10.47992 0.003700 -0.012745 0.023148 6.59360 8.02099 7.74194 -0.004373 -0.028342 -0.001725 17.42862 11.18821 5.82572 0.013451 0.094603 0.007593 18.52926 14.20924 5.81151 -0.028547 -0.014727 -0.008360 17.23302 8.69079 3.72272 0.034955 0.049466 0.064533 16.30162 6.00638 4.72467 -0.084178 -0.119070 -0.157229 19.24861 6.62262 4.74830 -0.124678 0.008200 0.027255 10.72295 12.01626 8.98110 0.004681 0.024516 0.032185 8.67611 10.84434 7.73745 0.187371 -0.011723 -0.024108 13.26047 12.33454 7.60064 0.042467 -0.068624 -0.100497 13.25244 12.67293 4.86770 0.028506 -0.124639 0.144847 15.94512 11.94039 5.74403 0.035877 0.178106 0.018382 17.42656 9.90358 4.81849 -0.001860 -0.083659 -0.093646 16.87998 14.50558 5.63830 0.056896 0.032954 0.009895 19.36235 15.19563 4.76413 -0.023697 -0.014460 -0.010610 6.57668 9.37342 8.86866 -0.001422 0.008881 -0.009430 6.41095 8.44607 6.08625 0.029696 -0.005178 -0.017572 4.38956 9.98901 10.78208 0.022056 0.012818 0.003513 17.60864 7.13053 4.36821 0.111551 0.034694 0.031707 20.47813 7.54691 3.98173 0.023926 0.023209 -0.054180 15.58317 5.14158 3.41764 0.035531 0.028995 0.061578 10.72830 10.69928 5.39693 0.001919 -0.006246 -0.003152 10.55893 12.38099 5.92603 0.031413 -0.001737 -0.000390 11.61943 12.38369 8.83691 -0.010401 -0.002802 -0.005284 10.63600 8.40522 7.62205 0.001525 -0.003332 0.000018 10.42540 8.90062 9.31767 0.000625 -0.006455 -0.000303 11.98724 9.15250 8.51097 -0.015259 -0.006171 0.001516 14.85913 10.20011 5.84950 0.224903 -0.073610 0.004367 13.51883 9.53292 4.94789 -0.165973 -0.203935 -0.137913 13.61838 9.30431 6.71713 -0.184095 -0.253366 0.156911 14.18693 12.61474 7.69292 -0.021667 -0.067445 0.035171 14.21151 12.69464 4.68789 -0.170431 -0.128498 -0.120936 7.11572 11.82029 9.55915 -0.005166 -0.007409 -0.007109 6.30154 11.49903 7.28085 -0.017413 -0.003243 -0.001447 5.70211 7.74703 10.69391 0.003955 0.001521 0.001248 6.84914 9.79220 11.47030 0.010958 0.007054 0.000680 7.89178 7.29000 7.82931 0.003867 0.001127 0.001492 5.46613 7.12699 8.14103 0.001730 0.012577 -0.004271 7.22154 8.73755 5.54484 -0.015718 -0.004216 0.010741 5.57110 8.91209 5.75286 -0.012418 0.014950 -0.006225 4.36708 10.98129 11.00724 0.001540 -0.002269 -0.003191 3.54911 9.71416 10.27880 -0.010979 -0.003135 -0.006843 19.69875 12.07327 5.54483 0.119623 0.020712 -0.016045 18.67451 12.45530 4.15877 0.005143 -0.005032 -0.012827 15.99491 12.91714 5.67444 0.357213 0.271904 0.035187 18.69832 10.01970 7.58835 0.009318 -0.020294 0.042438 16.95160 9.83999 7.85296 -0.013851 0.008924 -0.021458 17.76277 11.36072 8.29238 -0.002628 0.007193 -0.000921 18.91408 15.60571 7.84185 -0.000980 -0.001264 -0.001024 20.13942 14.32228 7.70974 -0.000529 -0.001520 -0.001419 18.50271 13.93926 8.28587 0.000345 0.000803 -0.002766 16.56845 15.42321 5.59491 -0.011238 0.014515 -0.004255 19.89759 15.91047 5.13969 0.012351 0.022633 0.005005 15.80566 8.65357 3.29332 -0.023837 0.007031 -0.008728 18.11170 9.01365 2.56246 -0.000089 0.008090 0.000871 16.90016 4.98945 5.63950 0.006612 0.007717 0.015396 15.19733 6.76456 5.37105 -0.019283 0.024683 0.021173 19.52516 6.74499 6.21134 0.004388 0.003601 -0.001252 19.36033 5.19457 4.32681 0.013977 -0.001562 -0.004106 20.87565 8.36315 4.43606 0.015081 0.009825 0.006970 20.56786 7.60632 2.97069 -0.004083 -0.000931 0.019496 14.91833 5.60737 2.80353 0.016834 -0.013899 0.016452 16.10706 4.43209 2.90888 -0.015943 0.035967 0.022651 ----------------------------------------------------------------------------------- total drift: -0.032354 0.002401 0.008540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4192452898 eV energy without entropy= -383.4663934702 energy(sigma->0) = -383.43496135 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.675 1.523 0.018 2.217 4 0.672 1.499 0.013 2.184 5 0.672 1.507 0.017 2.196 6 0.671 1.505 0.017 2.193 7 0.667 0.956 0.330 1.953 8 0.673 0.951 0.306 1.931 9 0.673 0.967 0.277 1.917 10 0.679 0.982 0.236 1.896 11 0.680 0.981 0.236 1.897 12 0.665 0.965 0.341 1.971 13 0.672 0.958 0.316 1.946 14 0.672 0.964 0.276 1.911 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.238 1.896 17 1.244 2.949 0.011 4.203 18 1.233 2.979 0.004 4.216 19 1.245 2.941 0.010 4.196 20 1.248 2.934 0.011 4.193 21 1.245 2.960 0.010 4.215 22 1.230 2.990 0.004 4.223 23 1.241 2.955 0.010 4.205 24 1.245 2.945 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.962 2.240 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.960 2.244 0.014 3.217 30 0.962 2.236 0.014 3.212 31 0.160 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 0.165 0.002 0.000 0.168 38 0.163 0.002 0.000 0.165 39 0.164 0.002 0.000 0.166 40 0.155 0.006 0.000 0.161 41 0.153 0.006 0.000 0.160 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 0.160 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 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.154 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 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 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 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.81 3.03 91.94 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 249.970 User time (sec): 246.067 System time (sec): 3.903 Elapsed time (sec): 250.120 Maximum memory used (kb): 2826188. Average memory used (kb): N/A Minor page faults: 205850 Major page faults: 0 Voluntary context switches: 3460