Program PWSCF v.5.1.1 starts on 20Jul2015 at 3:44:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 29 8 2237 1059 164 Max 48 30 9 2244 1082 169 Sum 2291 1409 399 107557 51439 7931 bravais-lattice index = 14 lattice parameter (alat) = 7.5665 a.u. unit-cell volume = 839.7262 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.566463 celldm(2)= 1.304695 celldm(3)= 1.485764 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.304695 0.000000 ) a(3) = ( 0.000000 0.000000 1.485764 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.766462 -0.000000 ) b(3) = ( 0.000000 0.000000 0.673054 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Mg 10.00 24.30500 Mg( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 62 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1682636), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3365271), wk = 0.0083333 k( 4) = ( 0.0000000 0.1532925 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1532925 0.1682636), wk = 0.0166667 k( 6) = ( 0.0000000 0.1532925 -0.3365271), wk = 0.0166667 k( 7) = ( 0.0000000 0.3065850 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.3065850 0.1682636), wk = 0.0166667 k( 9) = ( 0.0000000 0.3065850 -0.3365271), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1682636), wk = 0.0166667 k( 12) = ( 0.1666667 -0.0000000 -0.3365271), wk = 0.0166667 k( 13) = ( 0.1666667 0.1532925 -0.0000000), wk = 0.0166667 k( 14) = ( 0.1666667 0.1532925 0.1682636), wk = 0.0166667 k( 15) = ( 0.1666667 0.1532925 -0.3365271), wk = 0.0166667 k( 16) = ( 0.1666667 0.3065850 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1666667 0.3065850 0.1682636), wk = 0.0166667 k( 18) = ( 0.1666667 0.3065850 -0.3365271), wk = 0.0166667 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1682636), wk = 0.0166667 k( 21) = ( 0.3333333 -0.0000000 -0.3365271), wk = 0.0166667 k( 22) = ( 0.3333333 0.1532925 -0.0000000), wk = 0.0166667 k( 23) = ( 0.3333333 0.1532925 0.1682636), wk = 0.0166667 k( 24) = ( 0.3333333 0.1532925 -0.3365271), wk = 0.0166667 k( 25) = ( 0.3333333 0.3065850 -0.0000000), wk = 0.0166667 k( 26) = ( 0.3333333 0.3065850 0.1682636), wk = 0.0166667 k( 27) = ( 0.3333333 0.3065850 -0.3365271), wk = 0.0166667 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1682636), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3365271), wk = 0.0083333 k( 31) = ( -0.5000000 0.1532925 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1532925 0.1682636), wk = 0.0166667 k( 33) = ( -0.5000000 0.1532925 -0.3365271), wk = 0.0166667 k( 34) = ( -0.5000000 0.3065850 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.3065850 0.1682636), wk = 0.0166667 k( 36) = ( -0.5000000 0.3065850 -0.3365271), wk = 0.0166667 k( 37) = ( 0.0000000 0.1532925 -0.1682636), wk = 0.0166667 k( 38) = ( 0.0000000 0.3065850 -0.1682636), wk = 0.0166667 k( 39) = ( 0.1666667 -0.0000000 -0.1682636), wk = 0.0166667 k( 40) = ( -0.1666667 0.1532925 0.0000000), wk = 0.0166667 k( 41) = ( -0.1666667 0.1532925 -0.1682636), wk = 0.0166667 k( 42) = ( 0.1666667 -0.1532925 -0.1682636), wk = 0.0166667 k( 43) = ( -0.1666667 -0.1532925 0.1682636), wk = 0.0166667 k( 44) = ( -0.1666667 0.1532925 0.3365271), wk = 0.0166667 k( 45) = ( -0.1666667 0.3065850 -0.0000000), wk = 0.0166667 k( 46) = ( -0.1666667 0.3065850 -0.1682636), wk = 0.0166667 k( 47) = ( 0.1666667 -0.3065850 -0.1682636), wk = 0.0166667 k( 48) = ( -0.1666667 -0.3065850 0.1682636), wk = 0.0166667 k( 49) = ( -0.1666667 0.3065850 0.3365271), wk = 0.0166667 k( 50) = ( 0.3333333 -0.0000000 -0.1682636), wk = 0.0166667 k( 51) = ( -0.3333333 0.1532925 0.0000000), wk = 0.0166667 k( 52) = ( -0.3333333 0.1532925 -0.1682636), wk = 0.0166667 k( 53) = ( 0.3333333 -0.1532925 -0.1682636), wk = 0.0166667 k( 54) = ( -0.3333333 -0.1532925 0.1682636), wk = 0.0166667 k( 55) = ( -0.3333333 0.1532925 0.3365271), wk = 0.0166667 k( 56) = ( -0.3333333 0.3065850 0.0000000), wk = 0.0166667 k( 57) = ( -0.3333333 0.3065850 -0.1682636), wk = 0.0166667 k( 58) = ( 0.3333333 -0.3065850 -0.1682636), wk = 0.0166667 k( 59) = ( -0.3333333 -0.3065850 0.1682636), wk = 0.0166667 k( 60) = ( -0.3333333 0.3065850 0.3365271), wk = 0.0166667 k( 61) = ( 0.5000000 0.1532925 -0.1682636), wk = 0.0166667 k( 62) = ( 0.5000000 0.3065850 -0.1682636), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0166667 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0166667 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 10) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0166667 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0166667 k( 14) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0166667 k( 15) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0166667 k( 16) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0166667 k( 17) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0166667 k( 18) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0166667 k( 19) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0166667 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0166667 k( 23) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0166667 k( 24) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0166667 k( 25) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0166667 k( 26) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0166667 k( 27) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0166667 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0166667 k( 33) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 34) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0166667 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0166667 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0166667 k( 39) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0166667 k( 40) = ( -0.1666667 0.2000000 -0.0000000), wk = 0.0166667 k( 41) = ( -0.1666667 0.2000000 -0.2500000), wk = 0.0166667 k( 42) = ( 0.1666667 -0.2000000 -0.2500000), wk = 0.0166667 k( 43) = ( -0.1666667 -0.2000000 0.2500000), wk = 0.0166667 k( 44) = ( -0.1666667 0.2000000 0.5000000), wk = 0.0166667 k( 45) = ( -0.1666667 0.4000000 -0.0000000), wk = 0.0166667 k( 46) = ( -0.1666667 0.4000000 -0.2500000), wk = 0.0166667 k( 47) = ( 0.1666667 -0.4000000 -0.2500000), wk = 0.0166667 k( 48) = ( -0.1666667 -0.4000000 0.2500000), wk = 0.0166667 k( 49) = ( -0.1666667 0.4000000 0.5000000), wk = 0.0166667 k( 50) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0166667 k( 51) = ( -0.3333333 0.2000000 0.0000000), wk = 0.0166667 k( 52) = ( -0.3333333 0.2000000 -0.2500000), wk = 0.0166667 k( 53) = ( 0.3333333 -0.2000000 -0.2500000), wk = 0.0166667 k( 54) = ( -0.3333333 -0.2000000 0.2500000), wk = 0.0166667 k( 55) = ( -0.3333333 0.2000000 0.5000000), wk = 0.0166667 k( 56) = ( -0.3333333 0.4000000 -0.0000000), wk = 0.0166667 k( 57) = ( -0.3333333 0.4000000 -0.2500000), wk = 0.0166667 k( 58) = ( 0.3333333 -0.4000000 -0.2500000), wk = 0.0166667 k( 59) = ( -0.3333333 -0.4000000 0.2500000), wk = 0.0166667 k( 60) = ( -0.3333333 0.4000000 0.5000000), wk = 0.0166667 k( 61) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0166667 k( 62) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0166667 Dense grid: 107557 G-vectors FFT dimensions: ( 48, 64, 72) Smooth grid: 51439 G-vectors FFT dimensions: ( 40, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 284, 58) NL pseudopotentials 0.18 Mb ( 142, 84) Each V/rho on FFT grid 0.09 Mb ( 6144) Each G-vector array 0.02 Mb ( 2244) G-vector shells 0.01 Mb ( 1146) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 284, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.15 Mb ( 84, 2, 58) Arrays for rho mixing 0.75 Mb ( 6144, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 47.99815, renormalised to 48.00000 Starting wfc are 52 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 40.8 secs per-process dynamical memory: 36.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 70.1 secs total energy = -446.73967793 Ry Harris-Foulkes estimate = -447.66772044 Ry estimated scf accuracy < 2.16506467 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 2.0 total cpu time spent up to now is 88.5 secs total energy = -446.86515453 Ry Harris-Foulkes estimate = -446.96635165 Ry estimated scf accuracy < 0.24851719 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 2.4 total cpu time spent up to now is 107.1 secs total energy = -446.89691733 Ry Harris-Foulkes estimate = -446.90405156 Ry estimated scf accuracy < 0.03699811 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-05, avg # of iterations = 2.6 total cpu time spent up to now is 125.1 secs total energy = -446.89780347 Ry Harris-Foulkes estimate = -446.90035483 Ry estimated scf accuracy < 0.01419424 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 2.2 total cpu time spent up to now is 141.6 secs total energy = -446.89894384 Ry Harris-Foulkes estimate = -446.89888317 Ry estimated scf accuracy < 0.00131580 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 4.2 total cpu time spent up to now is 164.7 secs total energy = -446.89902676 Ry Harris-Foulkes estimate = -446.89909504 Ry estimated scf accuracy < 0.00014935 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-07, avg # of iterations = 2.1 total cpu time spent up to now is 184.1 secs total energy = -446.89905912 Ry Harris-Foulkes estimate = -446.89911956 Ry estimated scf accuracy < 0.00016691 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 202.8 secs total energy = -446.89909534 Ry Harris-Foulkes estimate = -446.89909577 Ry estimated scf accuracy < 0.00000409 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 2.7 total cpu time spent up to now is 220.8 secs total energy = -446.89909615 Ry Harris-Foulkes estimate = -446.89909588 Ry estimated scf accuracy < 0.00000070 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.4 total cpu time spent up to now is 241.1 secs total energy = -446.89909658 Ry Harris-Foulkes estimate = -446.89909638 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 259.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6409 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8609 -42.8609 -42.2015 -42.2015 -41.1045 -41.1045 -41.0626 -41.0626 -40.8747 -40.8747 -40.8210 -40.8210 -25.0452 -25.0452 -21.9619 -21.9619 -20.6628 -20.6628 -19.0505 -19.0505 -8.9234 -8.9234 -7.7483 -7.7483 -4.9672 -4.9672 -4.9324 -4.9324 -2.8585 -2.8585 -2.7963 -2.7963 -2.5479 -2.5479 -1.5530 -1.5530 -1.0458 -1.0458 -0.6634 -0.6634 -0.3051 -0.3051 0.9169 0.9169 1.9206 1.9206 5.1538 5.1538 6.0502 6.0502 8.1266 8.1266 9.0120 9.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1683 ( 6421 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8609 -42.8609 -42.2015 -42.2015 -41.1046 -41.1046 -41.0625 -41.0625 -40.8747 -40.8747 -40.8210 -40.8210 -25.0450 -25.0450 -21.9623 -21.9623 -20.6627 -20.6627 -19.0505 -19.0505 -8.9251 -8.9251 -7.7489 -7.7489 -4.9664 -4.9664 -4.9333 -4.9333 -2.8559 -2.8559 -2.8044 -2.8044 -2.5344 -2.5344 -1.5238 -1.5238 -1.1041 -1.1041 -0.6850 -0.6850 -0.3108 -0.3108 0.8495 0.8495 2.3267 2.3267 4.4320 4.4320 6.6651 6.6651 8.1237 8.1237 8.7411 8.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3365 ( 6400 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8609 -42.8609 -42.2015 -42.2015 -41.1046 -41.1046 -41.0624 -41.0624 -40.8747 -40.8747 -40.8210 -40.8210 -25.0447 -25.0447 -21.9627 -21.9627 -20.6625 -20.6625 -19.0505 -19.0505 -8.9268 -8.9268 -7.7496 -7.7496 -4.9653 -4.9653 -4.9342 -4.9342 -2.8544 -2.8544 -2.8112 -2.8112 -2.5208 -2.5208 -1.4852 -1.4852 -1.1724 -1.1724 -0.7031 -0.7031 -0.3154 -0.3154 0.8016 0.8016 3.0729 3.0729 3.5179 3.5179 7.6081 7.6081 7.7443 7.7443 8.4818 8.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1533-0.0000 ( 6406 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8609 -42.8609 -42.2015 -42.2015 -41.1045 -41.1045 -41.0625 -41.0625 -40.8747 -40.8747 -40.8210 -40.8210 -25.0449 -25.0449 -21.9620 -21.9620 -20.6627 -20.6627 -19.0504 -19.0504 -8.9234 -8.9234 -7.7555 -7.7555 -4.9709 -4.9709 -4.9322 -4.9322 -2.8598 -2.8598 -2.8071 -2.8071 -2.5550 -2.5550 -1.5231 -1.5231 -1.0871 -1.0871 -0.6886 -0.6886 -0.3078 -0.3078 0.8953 0.8953 2.2601 2.2601 4.9589 4.9589 6.2200 6.2200 7.6925 7.6925 8.4530 8.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1533 0.1683 ( 6429 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8609 -42.8609 -42.2016 -42.2016 -41.1046 -41.1046 -41.0625 -41.0625 -40.8747 -40.8747 -40.8210 -40.8210 -25.0448 -25.0448 -21.9624 -21.9624 -20.6626 -20.6626 -19.0504 -19.0504 -8.9251 -8.9251 -7.7569 -7.7569 -4.9711 -4.9711 -4.9318 -4.9318 -2.8651 -2.8651 -2.8047 -2.8047 -2.5461 -2.5461 -1.4699 -1.4699 -1.1689 -1.1689 -0.6880 -0.6880 -0.3141 -0.3141 0.8302 0.8302 2.6468 2.6468 4.7145 4.7145 5.7015 5.7015 7.9353 7.9353 8.7868 8.7868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1533-0.3365 ( 6416 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8609 -42.8609 -42.2015 -42.2015 -41.1046 -41.1046 -41.0625 -41.0625 -40.8747 -40.8747 -40.8210 -40.8210 -25.0446 -25.0446 -21.9627 -21.9627 -20.6624 -20.6624 -19.0503 -19.0503 -8.9272 -8.9272 -7.7575 -7.7575 -4.9650 -4.9650 -4.9405 -4.9405 -2.8588 -2.8588 -2.8151 -2.8151 -2.5138 -2.5138 -1.5523 -1.5523 -1.1208 -1.1208 -0.7113 -0.7113 -0.3113 -0.3113 0.8237 0.8237 3.3143 3.3143 3.7293 3.7293 6.4296 6.4296 7.1196 7.1196 8.7789 8.7789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3066-0.0000 ( 6432 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8609 -42.8609 -42.2016 -42.2016 -41.1046 -41.1046 -41.0625 -41.0625 -40.8747 -40.8747 -40.8210 -40.8210 -25.0446 -25.0446 -21.9622 -21.9622 -20.6626 -20.6626 -19.0501 -19.0501 -8.9237 -8.9237 -7.7671 -7.7671 -4.9762 -4.9762 -4.9326 -4.9326 -2.8540 -2.8540 -2.8326 -2.8326 -2.5665 -2.5665 -1.4633 -1.4633 -1.1687 -1.1687 -0.7167 -0.7167 -0.3113 -0.3113 0.8727 0.8727 3.1073 3.1073 4.1627 4.1627 6.7122 6.7122 7.5299 7.5299 7.8264 7.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3066 0.1683 ( 6452 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1047 -41.1047 -41.0625 -41.0625 -40.8747 -40.8747 -40.8210 -40.8210 -25.0444 -25.0444 -21.9626 -21.9626 -20.6624 -20.6624 -19.0501 -19.0501 -8.9257 -8.9257 -7.7689 -7.7689 -4.9738 -4.9738 -4.9374 -4.9374 -2.8683 -2.8683 -2.8177 -2.8177 -2.5432 -2.5432 -1.5239 -1.5239 -1.1399 -1.1399 -0.7112 -0.7112 -0.3107 -0.3107 0.8510 0.8510 3.4044 3.4044 4.4549 4.4549 5.4155 5.4155 6.8435 6.8435 9.0312 9.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3066-0.3365 ( 6432 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8609 -42.8609 -42.2015 -42.2015 -41.1047 -41.1047 -41.0625 -41.0625 -40.8747 -40.8747 -40.8210 -40.8210 -25.0443 -25.0443 -21.9629 -21.9629 -20.6622 -20.6622 -19.0500 -19.0500 -8.9278 -8.9278 -7.7701 -7.7701 -4.9634 -4.9634 -4.9517 -4.9517 -2.8686 -2.8686 -2.8182 -2.8182 -2.5026 -2.5026 -1.6374 -1.6374 -1.0651 -1.0651 -0.7188 -0.7188 -0.3046 -0.3046 0.8562 0.8562 3.9517 3.9517 4.2687 4.2687 5.1932 5.1932 6.0007 6.0007 9.4460 9.4460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 6425 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1048 -41.1048 -41.0626 -41.0626 -40.8762 -40.8762 -40.8216 -40.8216 -24.9756 -24.9756 -22.1910 -22.1910 -20.4842 -20.4842 -19.0484 -19.0484 -8.8365 -8.8365 -7.7152 -7.7152 -5.5863 -5.5863 -4.2509 -4.2509 -3.2096 -3.2096 -2.7358 -2.7358 -2.4908 -2.4908 -1.6233 -1.6233 -1.0617 -1.0617 -0.6519 -0.6519 -0.3855 -0.3855 0.8010 0.8010 2.3940 2.3940 5.3267 5.3267 6.0097 6.0097 8.1671 8.1671 8.8467 8.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1683 ( 6400 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1048 -41.1048 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9753 -24.9753 -22.1914 -22.1914 -20.4840 -20.4840 -19.0484 -19.0484 -8.8386 -8.8386 -7.7160 -7.7160 -5.5899 -5.5899 -4.2473 -4.2473 -3.2066 -3.2066 -2.7181 -2.7181 -2.4953 -2.4953 -1.6444 -1.6444 -1.0623 -1.0623 -0.6722 -0.6722 -0.3790 -0.3790 0.7725 0.7725 2.7418 2.7418 4.5296 4.5296 6.6823 6.6823 8.1945 8.1945 8.6818 8.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3365 ( 6408 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1049 -41.1049 -41.0625 -41.0625 -40.8762 -40.8762 -40.8215 -40.8215 -24.9752 -24.9752 -22.1913 -22.1913 -20.4843 -20.4843 -19.0484 -19.0484 -8.8383 -8.8383 -7.7164 -7.7164 -5.5895 -5.5895 -4.2470 -4.2470 -3.2147 -3.2147 -2.7234 -2.7234 -2.4860 -2.4860 -1.6092 -1.6092 -1.1611 -1.1611 -0.6883 -0.6883 -0.3835 -0.3835 0.8826 0.8826 3.3604 3.3604 3.6322 3.6322 7.5652 7.5652 7.7058 7.7058 8.5887 8.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1533-0.0000 ( 6431 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1048 -41.1048 -41.0626 -41.0626 -40.8762 -40.8762 -40.8216 -40.8216 -24.9754 -24.9754 -22.1912 -22.1912 -20.4840 -20.4840 -19.0483 -19.0483 -8.8367 -8.8367 -7.7224 -7.7224 -5.5845 -5.5845 -4.2556 -4.2556 -3.2055 -3.2055 -2.7378 -2.7378 -2.5070 -2.5070 -1.6522 -1.6522 -1.0441 -1.0441 -0.6777 -0.6777 -0.3770 -0.3770 0.8049 0.8049 2.6923 2.6923 5.0946 5.0946 6.1728 6.1728 7.8862 7.8862 8.5167 8.5167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1533 0.1683 ( 6427 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1049 -41.1049 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9751 -24.9751 -22.1915 -22.1915 -20.4838 -20.4838 -19.0483 -19.0483 -8.8389 -8.8389 -7.7239 -7.7239 -5.5922 -5.5922 -4.2469 -4.2469 -3.1996 -3.1996 -2.7179 -2.7179 -2.5148 -2.5148 -1.5904 -1.5904 -1.1612 -1.1612 -0.6758 -0.6758 -0.3793 -0.3793 0.8139 0.8139 2.9950 2.9950 4.8293 4.8293 5.7882 5.7882 8.0987 8.0987 8.8444 8.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1533-0.3365 ( 6414 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1049 -41.1049 -41.0625 -41.0625 -40.8762 -40.8762 -40.8215 -40.8215 -24.9750 -24.9750 -22.1915 -22.1915 -20.4842 -20.4842 -19.0482 -19.0482 -8.8387 -8.8387 -7.7242 -7.7242 -5.5969 -5.5969 -4.2431 -4.2431 -3.2083 -3.2083 -2.7193 -2.7193 -2.5045 -2.5045 -1.5833 -1.5833 -1.2031 -1.2031 -0.6948 -0.6948 -0.3820 -0.3820 0.8920 0.8920 3.6043 3.6043 3.8472 3.8472 6.5396 6.5396 7.2986 7.2986 8.5119 8.5119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3066-0.0000 ( 6431 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1049 -41.1049 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9750 -24.9750 -22.1911 -22.1911 -20.4841 -20.4841 -19.0480 -19.0480 -8.8368 -8.8368 -7.7324 -7.7324 -5.5871 -5.5871 -4.2592 -4.2592 -3.2297 -3.2297 -2.7394 -2.7394 -2.5020 -2.5020 -1.6280 -1.6280 -1.1183 -1.1183 -0.7051 -0.7051 -0.3746 -0.3746 0.8823 0.8823 3.4199 3.4199 4.3149 4.3149 6.6621 6.6621 7.5974 7.5974 8.0303 8.0303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3066 0.1683 ( 6421 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1049 -41.1049 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9748 -24.9748 -22.1914 -22.1914 -20.4839 -20.4839 -19.0480 -19.0480 -8.8391 -8.8391 -7.7343 -7.7343 -5.6011 -5.6011 -4.2455 -4.2455 -3.2218 -3.2218 -2.7148 -2.7148 -2.5124 -2.5124 -1.5516 -1.5516 -1.2317 -1.2317 -0.6999 -0.6999 -0.3782 -0.3782 0.8795 0.8795 3.6490 3.6490 4.6483 4.6483 5.5354 5.5354 7.0631 7.0631 8.8894 8.8894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3066-0.3365 ( 6436 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2017 -42.2017 -41.1050 -41.1050 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9747 -24.9747 -22.1914 -22.1914 -20.4842 -20.4842 -19.0479 -19.0479 -8.8390 -8.8390 -7.7352 -7.7352 -5.6039 -5.6039 -4.2452 -4.2452 -3.2320 -3.2320 -2.7174 -2.7174 -2.4977 -2.4977 -1.6558 -1.6558 -1.1258 -1.1258 -0.7051 -0.7051 -0.3747 -0.3747 0.8952 0.8952 4.1268 4.1268 4.4563 4.4563 5.3882 5.3882 6.2397 6.2397 8.9628 8.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 6416 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1053 -41.1053 -41.0628 -41.0628 -40.8791 -40.8791 -40.8226 -40.8226 -24.8156 -24.8156 -22.5813 -22.5813 -20.2143 -20.2143 -19.0441 -19.0441 -8.6706 -8.6706 -7.6457 -7.6457 -5.9748 -5.9748 -3.6384 -3.6384 -3.5278 -3.5278 -3.1995 -3.1995 -2.2667 -2.2667 -1.8106 -1.8106 -1.0930 -1.0930 -0.6316 -0.6316 -0.5333 -0.5333 0.9355 0.9355 3.1126 3.1126 5.7040 5.7040 5.8025 5.8025 7.7026 7.7026 8.2922 8.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1683 ( 6429 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1053 -41.1053 -41.0628 -41.0628 -40.8792 -40.8792 -40.8225 -40.8225 -24.8154 -24.8154 -22.5814 -22.5814 -20.2144 -20.2144 -19.0442 -19.0442 -8.6713 -8.6713 -7.6464 -7.6464 -5.9786 -5.9786 -3.6391 -3.6391 -3.5240 -3.5240 -3.1911 -3.1911 -2.2661 -2.2661 -1.8488 -1.8488 -1.0850 -1.0850 -0.6464 -0.6464 -0.5119 -0.5119 0.9821 0.9821 3.3186 3.3186 4.9187 4.9187 6.3695 6.3695 7.7949 7.7949 8.1164 8.1164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3365 ( 6430 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2019 -42.2019 -41.1054 -41.1054 -41.0627 -41.0627 -40.8792 -40.8792 -40.8226 -40.8226 -24.8153 -24.8153 -22.5812 -22.5812 -20.2150 -20.2150 -19.0442 -19.0442 -8.6696 -8.6696 -7.6464 -7.6464 -5.9793 -5.9793 -3.6351 -3.6351 -3.5316 -3.5316 -3.2050 -3.2050 -2.2595 -2.2595 -1.8499 -1.8499 -1.1152 -1.1152 -0.6574 -0.6574 -0.4999 -0.4999 1.0296 1.0296 4.0095 4.0095 4.0561 4.0561 6.8761 6.8761 7.0864 7.0864 8.5886 8.5886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1533-0.0000 ( 6424 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1053 -41.1053 -41.0628 -41.0628 -40.8791 -40.8791 -40.8226 -40.8226 -24.8154 -24.8154 -22.5813 -22.5813 -20.2143 -20.2143 -19.0440 -19.0440 -8.6707 -8.6707 -7.6512 -7.6512 -5.9739 -5.9739 -3.6391 -3.6391 -3.5365 -3.5365 -3.1972 -3.1972 -2.2716 -2.2716 -1.8566 -1.8566 -1.0756 -1.0756 -0.6496 -0.6496 -0.5148 -0.5148 0.9744 0.9744 3.3101 3.3101 5.4843 5.4843 5.9975 5.9975 7.8407 7.8407 8.1023 8.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1533 0.1683 ( 6429 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2019 -42.2019 -41.1054 -41.1054 -41.0628 -41.0628 -40.8792 -40.8792 -40.8225 -40.8225 -24.8152 -24.8152 -22.5814 -22.5814 -20.2144 -20.2144 -19.0441 -19.0441 -8.6713 -8.6713 -7.6525 -7.6525 -5.9796 -5.9796 -3.6392 -3.6392 -3.5312 -3.5312 -3.1920 -3.1920 -2.2732 -2.2732 -1.8392 -1.8392 -1.1178 -1.1178 -0.6532 -0.6532 -0.4995 -0.4995 0.9972 0.9972 3.5046 3.5046 5.2141 5.2141 5.9689 5.9689 7.7216 7.7216 7.9909 7.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1533-0.3365 ( 6430 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1054 -41.1054 -41.0627 -41.0627 -40.8792 -40.8792 -40.8226 -40.8226 -24.8151 -24.8151 -22.5812 -22.5812 -20.2150 -20.2150 -19.0440 -19.0440 -8.6696 -8.6696 -7.6524 -7.6524 -5.9867 -5.9867 -3.6311 -3.6311 -3.5389 -3.5389 -3.2066 -3.2066 -2.2666 -2.2666 -1.8003 -1.8003 -1.1582 -1.1582 -0.6682 -0.6682 -0.5026 -0.5026 1.0206 1.0206 4.1281 4.1281 4.3574 4.3574 6.6090 6.6090 7.2258 7.2258 7.9218 7.9218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3066-0.0000 ( 6431 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2019 -42.2019 -41.1054 -41.1054 -41.0628 -41.0628 -40.8792 -40.8792 -40.8225 -40.8225 -24.8151 -24.8151 -22.5811 -22.5811 -20.2145 -20.2145 -19.0438 -19.0438 -8.6706 -8.6706 -7.6587 -7.6587 -5.9756 -5.9756 -3.6444 -3.6444 -3.5642 -3.5642 -3.1949 -3.1949 -2.2632 -2.2632 -1.8720 -1.8720 -1.0960 -1.0960 -0.6766 -0.6766 -0.4938 -0.4938 1.0150 1.0150 3.9295 3.9295 4.8533 4.8533 6.4450 6.4450 7.2313 7.2313 8.5134 8.5134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3066 0.1683 ( 6417 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1054 -41.1054 -41.0627 -41.0627 -40.8792 -40.8792 -40.8225 -40.8225 -24.8150 -24.8150 -22.5811 -22.5811 -20.2146 -20.2146 -19.0437 -19.0437 -8.6712 -8.6712 -7.6602 -7.6602 -5.9879 -5.9879 -3.6420 -3.6420 -3.5561 -3.5561 -3.1914 -3.1914 -2.2672 -2.2672 -1.7963 -1.7963 -1.1647 -1.1647 -0.6770 -0.6770 -0.4963 -0.4963 1.0045 1.0045 4.0954 4.0954 5.1465 5.1465 5.8258 5.8258 7.3536 7.3536 8.0232 8.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3066-0.3365 ( 6448 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1055 -41.1055 -41.0627 -41.0627 -40.8792 -40.8792 -40.8226 -40.8226 -24.8149 -24.8149 -22.5809 -22.5809 -20.2151 -20.2151 -19.0437 -19.0437 -8.6696 -8.6696 -7.6607 -7.6607 -5.9954 -5.9954 -3.6332 -3.6332 -3.5625 -3.5625 -3.2036 -3.2036 -2.2586 -2.2586 -1.8005 -1.8005 -1.1581 -1.1581 -0.6833 -0.6833 -0.5028 -0.5028 1.0319 1.0319 4.4965 4.4965 4.9968 4.9968 5.7798 5.7798 6.8389 6.8389 7.8104 7.8104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6398 PWs) bands (ev): -74.5309 -74.5309 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1055 -41.1055 -41.0629 -41.0629 -40.8806 -40.8806 -40.8231 -40.8231 -24.7205 -24.7205 -22.7684 -22.7684 -20.1019 -20.1019 -19.0420 -19.0420 -8.5962 -8.5962 -7.6085 -7.6085 -6.0703 -6.0703 -3.6624 -3.6624 -3.4855 -3.4855 -3.3265 -3.3265 -2.1867 -2.1867 -1.9467 -1.9467 -1.1135 -1.1135 -0.6313 -0.6313 -0.5862 -0.5862 1.0847 1.0847 3.5057 3.5057 5.3290 5.3290 6.1201 6.1201 7.6163 7.6163 8.0984 8.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1683 ( 6424 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1056 -41.1056 -41.0629 -41.0629 -40.8806 -40.8806 -40.8231 -40.8231 -24.7204 -24.7204 -22.7682 -22.7682 -20.1023 -20.1023 -19.0421 -19.0421 -8.5950 -8.5950 -7.6087 -7.6087 -6.0725 -6.0725 -3.6664 -3.6664 -3.4943 -3.4943 -3.3206 -3.3206 -2.1818 -2.1818 -1.9758 -1.9758 -1.1004 -1.1004 -0.6344 -0.6344 -0.5710 -0.5710 1.0886 1.0886 3.7826 3.7826 5.2160 5.2160 5.9223 5.9223 7.0930 7.0930 8.1480 8.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3365 ( 6464 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8614 -42.8614 -42.2020 -42.2020 -41.1057 -41.1057 -41.0629 -41.0629 -40.8807 -40.8807 -40.8231 -40.8231 -24.7203 -24.7203 -22.7681 -22.7681 -20.1028 -20.1028 -19.0421 -19.0421 -8.5939 -8.5939 -7.6089 -7.6089 -6.0748 -6.0748 -3.6714 -3.6714 -3.5009 -3.5009 -3.3159 -3.3159 -2.1772 -2.1772 -2.0034 -2.0034 -1.0882 -1.0882 -0.6424 -0.6424 -0.5512 -0.5512 1.0927 1.0927 4.4729 4.4729 4.5160 4.5160 6.1086 6.1086 6.4455 6.4455 8.6121 8.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1533 0.0000 ( 6426 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1056 -41.1056 -41.0629 -41.0629 -40.8806 -40.8806 -40.8231 -40.8231 -24.7204 -24.7204 -22.7682 -22.7682 -20.1021 -20.1021 -19.0419 -19.0419 -8.5961 -8.5961 -7.6126 -7.6126 -6.0709 -6.0709 -3.6815 -3.6815 -3.4849 -3.4849 -3.3255 -3.3255 -2.1816 -2.1816 -1.9735 -1.9735 -1.1020 -1.1020 -0.6416 -0.6416 -0.5748 -0.5748 1.0799 1.0799 3.7531 3.7531 5.4222 5.4222 6.0374 6.0374 7.3959 7.3959 7.9894 7.9894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1533 0.1683 ( 6420 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1056 -41.1056 -41.0628 -41.0628 -40.8806 -40.8806 -40.8231 -40.8231 -24.7202 -24.7202 -22.7680 -22.7680 -20.1025 -20.1025 -19.0420 -19.0420 -8.5949 -8.5949 -7.6132 -7.6132 -6.0722 -6.0722 -3.6832 -3.6832 -3.4947 -3.4947 -3.3193 -3.3193 -2.1774 -2.1774 -2.0084 -2.0084 -1.0841 -1.0841 -0.6432 -0.6432 -0.5534 -0.5534 1.0816 1.0816 4.0156 4.0156 5.3232 5.3232 5.9835 5.9835 7.1645 7.1645 7.6030 7.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1533-0.3365 ( 6432 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8614 -42.8614 -42.2019 -42.2019 -41.1057 -41.1057 -41.0628 -41.0628 -40.8807 -40.8807 -40.8231 -40.8231 -24.7202 -24.7202 -22.7679 -22.7679 -20.1029 -20.1029 -19.0419 -19.0419 -8.5937 -8.5937 -7.6133 -7.6133 -6.0806 -6.0806 -3.6866 -3.6866 -3.4970 -3.4970 -3.3170 -3.3170 -2.1745 -2.1745 -1.9801 -1.9801 -1.1137 -1.1137 -0.6560 -0.6560 -0.5548 -0.5548 1.1089 1.1089 4.6414 4.6414 4.7127 4.7127 6.1835 6.1835 6.5305 6.5305 8.0062 8.0062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3066 0.0000 ( 6436 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1056 -41.1056 -41.0629 -41.0629 -40.8807 -40.8807 -40.8231 -40.8231 -24.7202 -24.7202 -22.7679 -22.7679 -20.1022 -20.1022 -19.0417 -19.0417 -8.5959 -8.5959 -7.6191 -7.6191 -6.0716 -6.0716 -3.7125 -3.7125 -3.4828 -3.4828 -3.3239 -3.3239 -2.1737 -2.1737 -2.0149 -2.0149 -1.0857 -1.0857 -0.6640 -0.6640 -0.5488 -0.5488 1.0724 1.0724 4.4010 4.4010 5.2066 5.2066 6.0830 6.0830 6.6800 6.6800 8.4538 8.4538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3066 0.1683 ( 6434 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1057 -41.1057 -41.0629 -41.0629 -40.8807 -40.8807 -40.8231 -40.8231 -24.7201 -24.7201 -22.7678 -22.7678 -20.1026 -20.1026 -19.0417 -19.0417 -8.5947 -8.5947 -7.6200 -7.6200 -6.0788 -6.0788 -3.7119 -3.7119 -3.4883 -3.4883 -3.3201 -3.3201 -2.1718 -2.1718 -1.9991 -1.9991 -1.1058 -1.1058 -0.6664 -0.6664 -0.5474 -0.5474 1.0955 1.0955 4.6097 4.6097 5.3389 5.3389 5.9021 5.9021 6.8605 6.8605 7.6654 7.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3066-0.3365 ( 6448 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8614 -42.8614 -42.2020 -42.2020 -41.1057 -41.1057 -41.0628 -41.0628 -40.8807 -40.8807 -40.8231 -40.8231 -24.7200 -24.7200 -22.7676 -22.7676 -20.1031 -20.1031 -19.0415 -19.0415 -8.5937 -8.5937 -7.6206 -7.6206 -6.0902 -6.0902 -3.7124 -3.7124 -3.4891 -3.4891 -3.3193 -3.3193 -2.1702 -2.1702 -1.9408 -1.9408 -1.1600 -1.1600 -0.6745 -0.6745 -0.5597 -0.5597 1.1341 1.1341 5.0341 5.0341 5.1622 5.1622 5.9329 5.9329 6.7078 6.7078 7.6728 7.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1533-0.1683 ( 6429 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1046 -41.1046 -41.0625 -41.0625 -40.8747 -40.8747 -40.8210 -40.8210 -25.0448 -25.0448 -21.9624 -21.9624 -20.6626 -20.6626 -19.0503 -19.0503 -8.9255 -8.9255 -7.7561 -7.7561 -4.9654 -4.9654 -4.9407 -4.9407 -2.8500 -2.8500 -2.8212 -2.8212 -2.5232 -2.5232 -1.5894 -1.5894 -1.0540 -1.0540 -0.7149 -0.7149 -0.3050 -0.3050 0.8832 0.8832 2.5815 2.5815 4.4453 4.4453 6.7383 6.7383 7.5250 7.5250 7.7043 7.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3066-0.1683 ( 6452 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1046 -41.1046 -41.0625 -41.0625 -40.8747 -40.8747 -40.8210 -40.8210 -25.0445 -25.0445 -21.9625 -21.9625 -20.6624 -20.6624 -19.0501 -19.0501 -8.9259 -8.9259 -7.7685 -7.7685 -4.9707 -4.9707 -4.9425 -4.9425 -2.8551 -2.8551 -2.8322 -2.8322 -2.5290 -2.5290 -1.5909 -1.5909 -1.0754 -1.0754 -0.7268 -0.7268 -0.3052 -0.3052 0.8783 0.8783 3.3627 3.3627 4.2406 4.2406 6.1295 6.1295 6.4796 6.4796 8.3959 8.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.1683 ( 6400 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1048 -41.1048 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9754 -24.9754 -22.1910 -22.1910 -20.4845 -20.4845 -19.0484 -19.0484 -8.8361 -8.8361 -7.7155 -7.7155 -5.5857 -5.5857 -4.2506 -4.2506 -3.2181 -3.2181 -2.7382 -2.7382 -2.4835 -2.4835 -1.5843 -1.5843 -1.1652 -1.1652 -0.6716 -0.6716 -0.3878 -0.3878 0.9214 0.9214 2.6237 2.6237 4.5868 4.5868 6.6846 6.6846 8.1043 8.1043 8.7451 8.7451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1533 0.0000 ( 6431 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2017 -42.2017 -41.1048 -41.1048 -41.0627 -41.0627 -40.8762 -40.8762 -40.8216 -40.8216 -24.9754 -24.9754 -22.1909 -22.1909 -20.4843 -20.4843 -19.0482 -19.0482 -8.8364 -8.8364 -7.7209 -7.7209 -5.5902 -5.5902 -4.2517 -4.2517 -3.2360 -3.2360 -2.7356 -2.7356 -2.4766 -2.4766 -1.5693 -1.5693 -1.1583 -1.1583 -0.6748 -0.6748 -0.3848 -0.3848 0.8907 0.8907 2.6113 2.6113 5.1262 5.1262 6.2485 6.2485 7.8089 7.8089 8.4303 8.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1533-0.1683 ( 6427 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8611 -42.8611 -42.2016 -42.2016 -41.1048 -41.1048 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9752 -24.9752 -22.1912 -22.1912 -20.4841 -20.4841 -19.0482 -19.0482 -8.8388 -8.8388 -7.7217 -7.7217 -5.5977 -5.5977 -4.2462 -4.2462 -3.2323 -3.2323 -2.7148 -2.7148 -2.4825 -2.4825 -1.6477 -1.6477 -1.0605 -1.0605 -0.7052 -0.7052 -0.3773 -0.3773 0.8261 0.8261 2.9634 2.9634 4.5434 4.5434 6.9584 6.9584 7.4794 7.4794 7.6631 7.6631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1533-0.1683 ( 6427 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1048 -41.1048 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9752 -24.9752 -22.1909 -22.1909 -20.4847 -20.4847 -19.0482 -19.0482 -8.8360 -8.8360 -7.7220 -7.7220 -5.5843 -5.5843 -4.2572 -4.2572 -3.2454 -3.2454 -2.7419 -2.7419 -2.4655 -2.4655 -1.6146 -1.6146 -1.1498 -1.1498 -0.6755 -0.6755 -0.3848 -0.3848 0.9462 0.9462 2.8506 2.8506 4.8734 4.8734 5.8675 5.8675 8.0123 8.0123 8.6234 8.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1533 0.1683 ( 6427 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1048 -41.1048 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9752 -24.9752 -22.1911 -22.1911 -20.4844 -20.4844 -19.0482 -19.0482 -8.8365 -8.8365 -7.7227 -7.7227 -5.5892 -5.5892 -4.2517 -4.2517 -3.2146 -3.2146 -2.7365 -2.7365 -2.4992 -2.4992 -1.6483 -1.6483 -1.0867 -1.0867 -0.6973 -0.6973 -0.3793 -0.3793 0.8917 0.8917 2.9295 2.9295 4.5619 4.5619 6.8352 6.8352 7.5842 7.5842 7.7117 7.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1533 0.3365 ( 6414 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1049 -41.1049 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9750 -24.9750 -22.1912 -22.1912 -20.4844 -20.4844 -19.0482 -19.0482 -8.8383 -8.8383 -7.7227 -7.7227 -5.5920 -5.5920 -4.2515 -4.2515 -3.2414 -3.2414 -2.7233 -2.7233 -2.4696 -2.4696 -1.6816 -1.6816 -1.0692 -1.0692 -0.7002 -0.7002 -0.3771 -0.3771 0.8808 0.8808 3.5567 3.5567 3.8635 3.8635 6.5776 6.5776 7.3228 7.3228 8.3924 8.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3066-0.0000 ( 6431 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2017 -42.2017 -41.1048 -41.1048 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9751 -24.9751 -22.1909 -22.1909 -20.4843 -20.4843 -19.0480 -19.0480 -8.8366 -8.8366 -7.7316 -7.7316 -5.5906 -5.5906 -4.2569 -4.2569 -3.2478 -3.2478 -2.7378 -2.7378 -2.4841 -2.4841 -1.5716 -1.5716 -1.1922 -1.1922 -0.7030 -0.7030 -0.3793 -0.3793 0.9277 0.9277 3.3305 3.3305 4.3879 4.3879 6.7386 6.7386 7.4725 7.4725 8.0453 8.0453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3066-0.1683 ( 6421 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2017 -42.2017 -41.1049 -41.1049 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9749 -24.9749 -22.1912 -22.1912 -20.4840 -20.4840 -19.0479 -19.0479 -8.8390 -8.8390 -7.7329 -7.7329 -5.6045 -5.6045 -4.2451 -4.2451 -3.2411 -3.2411 -2.7130 -2.7130 -2.4936 -2.4936 -1.5982 -1.5982 -1.1609 -1.1609 -0.7159 -0.7159 -0.3763 -0.3763 0.8860 0.8860 3.6460 3.6460 4.3876 4.3876 6.3183 6.3183 6.6522 6.6522 8.1703 8.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3066-0.1683 ( 6421 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1049 -41.1049 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9749 -24.9749 -22.1909 -22.1909 -20.4846 -20.4846 -19.0480 -19.0480 -8.8362 -8.8362 -7.7329 -7.7329 -5.5868 -5.5868 -4.2622 -4.2622 -3.2581 -3.2581 -2.7431 -2.7431 -2.4697 -2.4697 -1.6866 -1.6866 -1.0756 -1.0756 -0.6983 -0.6983 -0.3746 -0.3746 0.9302 0.9302 3.5437 3.5437 4.6944 4.6944 5.5723 5.5723 6.9886 6.9886 8.7701 8.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3066 0.1683 ( 6421 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8610 -42.8610 -42.2016 -42.2016 -41.1049 -41.1049 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9749 -24.9749 -22.1910 -22.1910 -20.4844 -20.4844 -19.0480 -19.0480 -8.8366 -8.8366 -7.7333 -7.7333 -5.5899 -5.5899 -4.2588 -4.2588 -3.2400 -3.2400 -2.7400 -2.7400 -2.4894 -2.4894 -1.7023 -1.7023 -1.0415 -1.0415 -0.7113 -0.7113 -0.3711 -0.3711 0.8994 0.8994 3.6713 3.6713 4.3352 4.3352 6.2779 6.2779 6.6556 6.6556 8.2272 8.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3066 0.3365 ( 6436 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8611 -42.8611 -42.2016 -42.2016 -41.1049 -41.1049 -41.0626 -41.0626 -40.8762 -40.8762 -40.8215 -40.8215 -24.9747 -24.9747 -22.1912 -22.1912 -20.4844 -20.4844 -19.0479 -19.0479 -8.8387 -8.8387 -7.7344 -7.7344 -5.6010 -5.6010 -4.2504 -4.2504 -3.2513 -3.2513 -2.7200 -2.7200 -2.4774 -2.4774 -1.7047 -1.7047 -1.0545 -1.0545 -0.7092 -0.7092 -0.3717 -0.3717 0.8885 0.8885 4.0908 4.0908 4.4607 4.4607 5.4143 5.4143 6.2434 6.2434 8.9041 8.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1683 ( 6429 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1053 -41.1053 -41.0628 -41.0628 -40.8792 -40.8792 -40.8226 -40.8226 -24.8154 -24.8154 -22.5811 -22.5811 -20.2149 -20.2149 -19.0441 -19.0441 -8.6689 -8.6689 -7.6457 -7.6457 -5.9755 -5.9755 -3.6343 -3.6343 -3.5355 -3.5355 -3.2131 -3.2131 -2.2595 -2.2595 -1.8118 -1.8118 -1.1267 -1.1267 -0.6442 -0.6442 -0.5175 -0.5175 0.9852 0.9852 3.3868 3.3868 4.9863 4.9863 6.2932 6.2932 7.6147 7.6147 8.1733 8.1734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1533 0.0000 ( 6424 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1053 -41.1053 -41.0628 -41.0628 -40.8792 -40.8792 -40.8226 -40.8226 -24.8154 -24.8154 -22.5811 -22.5811 -20.2146 -20.2146 -19.0440 -19.0440 -8.6704 -8.6704 -7.6498 -7.6498 -5.9770 -5.9770 -3.6436 -3.6436 -3.5499 -3.5499 -3.1989 -3.1989 -2.2550 -2.2550 -1.7957 -1.7957 -1.1281 -1.1281 -0.6530 -0.6530 -0.5190 -0.5190 0.9588 0.9588 3.3664 3.3664 5.4629 5.4629 6.0757 6.0757 7.6446 7.6446 8.0833 8.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1533-0.1683 ( 6429 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1054 -41.1054 -41.0628 -41.0628 -40.8792 -40.8792 -40.8225 -40.8225 -24.8153 -24.8153 -22.5812 -22.5812 -20.2146 -20.2146 -19.0440 -19.0440 -8.6711 -8.6711 -7.6504 -7.6504 -5.9865 -5.9865 -3.6423 -3.6423 -3.5442 -3.5442 -3.1903 -3.1903 -2.2559 -2.2559 -1.8133 -1.8133 -1.1066 -1.1066 -0.6735 -0.6735 -0.5156 -0.5156 0.9837 0.9837 3.6039 3.6039 4.9026 4.9026 6.6483 6.6483 7.2761 7.2761 7.8274 7.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1533-0.1683 ( 6429 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1053 -41.1053 -41.0628 -41.0628 -40.8792 -40.8792 -40.8226 -40.8226 -24.8153 -24.8153 -22.5809 -22.5809 -20.2151 -20.2151 -19.0440 -19.0440 -8.6687 -8.6687 -7.6504 -7.6504 -5.9743 -5.9743 -3.6410 -3.6410 -3.5562 -3.5562 -3.2098 -3.2098 -2.2459 -2.2459 -1.8635 -1.8635 -1.1037 -1.1037 -0.6525 -0.6525 -0.5027 -0.5027 1.0225 1.0225 3.5770 3.5770 5.2529 5.2529 5.9686 5.9686 7.5846 7.5846 7.9234 7.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1533 0.1683 ( 6429 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1054 -41.1054 -41.0628 -41.0628 -40.8792 -40.8792 -40.8226 -40.8226 -24.8153 -24.8153 -22.5811 -22.5811 -20.2149 -20.2149 -19.0439 -19.0439 -8.6690 -8.6690 -7.6511 -7.6511 -5.9810 -5.9810 -3.6313 -3.6313 -3.5439 -3.5439 -3.2113 -3.2113 -2.2647 -2.2647 -1.8201 -1.8201 -1.1157 -1.1157 -0.6654 -0.6654 -0.5167 -0.5167 0.9996 0.9996 3.6188 3.6188 4.9555 4.9555 6.5562 6.5562 7.3037 7.3037 7.8479 7.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1533 0.3365 ( 6430 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1054 -41.1054 -41.0627 -41.0627 -40.8792 -40.8792 -40.8225 -40.8225 -24.8152 -24.8152 -22.5809 -22.5809 -20.2152 -20.2152 -19.0440 -19.0440 -8.6694 -8.6694 -7.6510 -7.6510 -5.9837 -5.9837 -3.6398 -3.6398 -3.5502 -3.5502 -3.2014 -3.2014 -2.2470 -2.2470 -1.8771 -1.8771 -1.0888 -1.0888 -0.6704 -0.6704 -0.4988 -0.4988 1.0470 1.0470 4.1698 4.1698 4.2869 4.2869 6.5732 6.5732 7.3162 7.3162 7.8036 7.8036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3066 0.0000 ( 6431 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1054 -41.1054 -41.0628 -41.0628 -40.8792 -40.8792 -40.8226 -40.8226 -24.8151 -24.8151 -22.5809 -22.5809 -20.2147 -20.2147 -19.0438 -19.0438 -8.6703 -8.6703 -7.6578 -7.6578 -5.9775 -5.9775 -3.6483 -3.6483 -3.5713 -3.5713 -3.1957 -3.1957 -2.2534 -2.2534 -1.8367 -1.8367 -1.1260 -1.1260 -0.6778 -0.6778 -0.4974 -0.4974 1.0052 1.0052 3.9905 3.9905 4.8351 4.8351 6.4991 6.4991 7.1009 7.1009 8.5469 8.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3066-0.1683 ( 6417 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1054 -41.1054 -41.0627 -41.0627 -40.8792 -40.8792 -40.8225 -40.8225 -24.8150 -24.8150 -22.5810 -22.5810 -20.2147 -20.2147 -19.0437 -19.0437 -8.6710 -8.6710 -7.6589 -7.6589 -5.9921 -5.9921 -3.6453 -3.6453 -3.5626 -3.5626 -3.1901 -3.1901 -2.2572 -2.2572 -1.7780 -1.7780 -1.1623 -1.1623 -0.6883 -0.6883 -0.5049 -0.5049 0.9968 0.9968 4.2703 4.2703 4.7442 4.7442 6.5628 6.5628 6.8585 6.8585 7.6139 7.6139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3066-0.1683 ( 6417 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1054 -41.1054 -41.0628 -41.0628 -40.8792 -40.8792 -40.8225 -40.8225 -24.8150 -24.8150 -22.5807 -22.5807 -20.2152 -20.2152 -19.0438 -19.0438 -8.6687 -8.6687 -7.6587 -7.6587 -5.9789 -5.9789 -3.6424 -3.6424 -3.5767 -3.5767 -3.2054 -3.2054 -2.2435 -2.2435 -1.8998 -1.8998 -1.0843 -1.0843 -0.6760 -0.6760 -0.4924 -0.4924 1.0565 1.0565 4.1226 4.1226 5.1877 5.1877 5.7880 5.7880 7.1955 7.1955 7.9996 7.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3066 0.1683 ( 6417 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8612 -42.8612 -42.2018 -42.2018 -41.1054 -41.1054 -41.0627 -41.0627 -40.8792 -40.8792 -40.8225 -40.8225 -24.8150 -24.8150 -22.5808 -22.5808 -20.2150 -20.2150 -19.0437 -19.0437 -8.6689 -8.6689 -7.6591 -7.6591 -5.9831 -5.9831 -3.6353 -3.6353 -3.5705 -3.5705 -3.2066 -3.2066 -2.2547 -2.2547 -1.8753 -1.8753 -1.0896 -1.0896 -0.6832 -0.6832 -0.5011 -0.5011 1.0427 1.0427 4.2141 4.2141 4.8165 4.8165 6.4401 6.4401 6.8821 6.8821 7.6849 7.6849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3066 0.3365 ( 6448 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1055 -41.1055 -41.0627 -41.0627 -40.8792 -40.8792 -40.8226 -40.8226 -24.8149 -24.8149 -22.5808 -22.5808 -20.2153 -20.2153 -19.0437 -19.0437 -8.6694 -8.6694 -7.6599 -7.6599 -5.9937 -5.9937 -3.6399 -3.6399 -3.5678 -3.5678 -3.2001 -3.2001 -2.2473 -2.2473 -1.8492 -1.8492 -1.1126 -1.1126 -0.6855 -0.6855 -0.5010 -0.5010 1.0481 1.0481 4.5267 4.5267 4.9173 4.9173 5.8243 5.8243 6.8301 6.8301 7.7609 7.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1533-0.1683 ( 6420 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1056 -41.1056 -41.0629 -41.0629 -40.8806 -40.8806 -40.8231 -40.8231 -24.7203 -24.7203 -22.7680 -22.7680 -20.1025 -20.1025 -19.0418 -19.0418 -8.5950 -8.5950 -7.6126 -7.6126 -6.0793 -6.0793 -3.6840 -3.6840 -3.4890 -3.4890 -3.3221 -3.3221 -2.1782 -2.1782 -1.9436 -1.9436 -1.1341 -1.1341 -0.6540 -0.6540 -0.5763 -0.5763 1.1071 1.1071 4.0106 4.0106 5.2964 5.2964 6.0406 6.0406 6.8524 6.8524 8.2875 8.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3066-0.1683 ( 6434 PWs) bands (ev): -74.5310 -74.5310 -74.5028 -74.5028 -42.8613 -42.8613 -42.2019 -42.2019 -41.1057 -41.1057 -41.0629 -41.0629 -40.8807 -40.8807 -40.8231 -40.8231 -24.7201 -24.7201 -22.7678 -22.7678 -20.1026 -20.1026 -19.0416 -19.0416 -8.5949 -8.5949 -7.6196 -7.6196 -6.0831 -6.0831 -3.7124 -3.7124 -3.4848 -3.4848 -3.3219 -3.3219 -2.1722 -2.1722 -1.9592 -1.9592 -1.1372 -1.1372 -0.6722 -0.6722 -0.5617 -0.5617 1.1110 1.1110 4.6185 4.6185 5.2201 5.2201 6.3252 6.3252 6.3722 6.3722 8.0125 8.0125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5953 ev ! total energy = -446.89909682 Ry Harris-Foulkes estimate = -446.89909660 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -566.13560858 Ry hartree contribution = 292.49107035 Ry xc contribution = -75.06238202 Ry ewald contribution = -98.19217656 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file MgF2.save init_run : 7.80s CPU 18.95s WALL ( 1 calls) electrons : 215.49s CPU 219.24s WALL ( 1 calls) Called by init_run: wfcinit : 5.07s CPU 7.47s WALL ( 1 calls) potinit : 0.29s CPU 1.75s WALL ( 1 calls) Called by electrons: c_bands : 188.33s CPU 189.87s WALL ( 11 calls) sum_band : 25.87s CPU 26.32s WALL ( 11 calls) v_of_rho : 0.22s CPU 1.00s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.19s CPU 0.67s WALL ( 12 calls) newd : 0.92s CPU 1.04s WALL ( 12 calls) mix_rho : 0.25s CPU 1.21s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.47s WALL ( 1426 calls) cegterg : 184.64s CPU 185.95s WALL ( 682 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.87s WALL ( 682 calls) addusdens : 0.32s CPU 0.33s WALL ( 11 calls) Called by *egterg: h_psi : 112.50s CPU 115.13s WALL ( 2629 calls) s_psi : 4.44s CPU 4.67s WALL ( 2629 calls) g_psi : 0.25s CPU 0.24s WALL ( 1885 calls) cdiaghg : 36.67s CPU 36.34s WALL ( 2567 calls) cegterg:over : 14.57s CPU 14.03s WALL ( 1885 calls) cegterg:upda : 3.02s CPU 3.68s WALL ( 1885 calls) cegterg:last : 1.65s CPU 1.90s WALL ( 682 calls) Called by h_psi: h_psi:vloc : 100.20s CPU 101.50s WALL ( 2629 calls) h_psi:vnl : 12.00s CPU 13.21s WALL ( 2629 calls) add_vuspsi : 3.05s CPU 3.99s WALL ( 2629 calls) General routines calbec : 12.33s CPU 12.29s WALL ( 3311 calls) fft : 0.67s CPU 1.59s WALL ( 356 calls) ffts : 0.05s CPU 0.05s WALL ( 92 calls) fftw : 114.53s CPU 114.50s WALL ( 478968 calls) interpolate : 0.16s CPU 0.20s WALL ( 92 calls) Parallel routines fft_scatter : 74.74s CPU 70.55s WALL ( 479416 calls) PWSCF : 3m54.53s CPU 4m46.35s WALL This run was terminated on: 3:48:58 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=