Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 7:55 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 46 21 6 1920 597 98 Max 47 22 7 1923 610 103 Sum 1499 697 213 61507 19385 3191 bravais-lattice index = 14 lattice parameter (alat) = 5.1571 a.u. unit-cell volume = 404.9750 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 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)= 5.157062 celldm(2)= 1.639795 celldm(3)= 1.800660 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 1.639795 0.000000 ) a(3) = ( 0.000000 0.000000 1.800660 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.609832 -0.000000 ) b(3) = ( 0.000000 0.000000 0.555352 ) PseudoPot. # 1 for Mo read from file: /home/autes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Pt 10.00 195.08400 Pt( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8198974 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8198974 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8198974 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8198974 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1110704), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2221408), wk = 0.0088889 k( 4) = ( 0.0000000 0.1219665 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1219665 0.1110704), wk = 0.0177778 k( 6) = ( 0.0000000 0.1219665 0.2221408), wk = 0.0177778 k( 7) = ( 0.0000000 0.2439330 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2439330 0.1110704), wk = 0.0177778 k( 9) = ( 0.0000000 0.2439330 0.2221408), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1110704), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2221408), wk = 0.0177778 k( 13) = ( 0.1111111 0.1219665 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1219665 0.1110704), wk = 0.0355556 k( 15) = ( 0.1111111 0.1219665 0.2221408), wk = 0.0355556 k( 16) = ( 0.1111111 0.2439330 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2439330 0.1110704), wk = 0.0355556 k( 18) = ( 0.1111111 0.2439330 0.2221408), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1110704), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2221408), wk = 0.0177778 k( 22) = ( 0.2222222 0.1219665 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1219665 0.1110704), wk = 0.0355556 k( 24) = ( 0.2222222 0.1219665 0.2221408), wk = 0.0355556 k( 25) = ( 0.2222222 0.2439330 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2439330 0.1110704), wk = 0.0355556 k( 27) = ( 0.2222222 0.2439330 0.2221408), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1110704), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2221408), wk = 0.0177778 k( 31) = ( 0.3333333 0.1219665 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1219665 0.1110704), wk = 0.0355556 k( 33) = ( 0.3333333 0.1219665 0.2221408), wk = 0.0355556 k( 34) = ( 0.3333333 0.2439330 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2439330 0.1110704), wk = 0.0355556 k( 36) = ( 0.3333333 0.2439330 0.2221408), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1110704), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2221408), wk = 0.0177778 k( 40) = ( 0.4444444 0.1219665 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1219665 0.1110704), wk = 0.0355556 k( 42) = ( 0.4444444 0.1219665 0.2221408), wk = 0.0355556 k( 43) = ( 0.4444444 0.2439330 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2439330 0.1110704), wk = 0.0355556 k( 45) = ( 0.4444444 0.2439330 0.2221408), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 61507 G-vectors FFT dimensions: ( 36, 60, 64) Smooth grid: 19385 G-vectors FFT dimensions: ( 24, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 164, 58) NL pseudopotentials 0.17 Mb ( 82, 136) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1923) G-vector shells 0.01 Mb ( 985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 164, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 47.99786, renormalised to 48.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs total energy = -408.73077230 Ry Harris-Foulkes estimate = -409.89461443 Ry estimated scf accuracy < 2.49389319 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 2.9 total cpu time spent up to now is 17.9 secs total energy = -409.36154950 Ry Harris-Foulkes estimate = -410.00506785 Ry estimated scf accuracy < 2.43614915 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 1.6 total cpu time spent up to now is 22.6 secs total energy = -409.48063728 Ry Harris-Foulkes estimate = -409.57069317 Ry estimated scf accuracy < 0.17703202 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 4.0 total cpu time spent up to now is 31.0 secs total energy = -409.54085275 Ry Harris-Foulkes estimate = -409.61901608 Ry estimated scf accuracy < 0.38183700 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.7 secs total energy = -409.56547071 Ry Harris-Foulkes estimate = -409.57172382 Ry estimated scf accuracy < 0.01189580 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 4.4 total cpu time spent up to now is 45.0 secs total energy = -409.57145753 Ry Harris-Foulkes estimate = -409.57665723 Ry estimated scf accuracy < 0.02652641 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 2.0 total cpu time spent up to now is 49.8 secs total energy = -409.57210466 Ry Harris-Foulkes estimate = -409.57281324 Ry estimated scf accuracy < 0.00336738 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-06, avg # of iterations = 1.3 total cpu time spent up to now is 54.3 secs total energy = -409.57243283 Ry Harris-Foulkes estimate = -409.57238867 Ry estimated scf accuracy < 0.00019754 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 4.6 total cpu time spent up to now is 61.8 secs total energy = -409.57240879 Ry Harris-Foulkes estimate = -409.57253748 Ry estimated scf accuracy < 0.00051649 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 2.2 total cpu time spent up to now is 67.0 secs total energy = -409.57247327 Ry Harris-Foulkes estimate = -409.57247440 Ry estimated scf accuracy < 0.00000576 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.7 total cpu time spent up to now is 74.0 secs total energy = -409.57247537 Ry Harris-Foulkes estimate = -409.57247573 Ry estimated scf accuracy < 0.00000085 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 79.3 secs total energy = -409.57247542 Ry Harris-Foulkes estimate = -409.57247549 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 3.1 total cpu time spent up to now is 85.0 secs total energy = -409.57247545 Ry Harris-Foulkes estimate = -409.57247549 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.4 total cpu time spent up to now is 90.5 secs total energy = -409.57247547 Ry Harris-Foulkes estimate = -409.57247550 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 1.9 total cpu time spent up to now is 95.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2413 PWs) bands (ev): -40.7304 -40.7304 -40.6349 -40.6349 -16.4902 -16.4902 -16.2617 -16.2617 -14.2340 -14.2340 -13.8398 -13.8398 -13.6448 -13.6448 -13.5886 -13.5886 11.0026 11.0026 13.1461 13.1461 13.5782 13.5782 14.1203 14.1203 14.1807 14.1807 16.4190 16.4190 16.5963 16.5963 16.8939 16.8939 17.3889 17.3889 17.4530 17.4530 17.5813 17.5813 18.2801 18.2801 18.3615 18.3615 18.6749 18.6749 18.7794 18.7794 19.2831 19.2831 20.6820 20.6820 21.9709 21.9709 22.4118 22.4118 22.5820 22.5820 23.0483 23.0483 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 0.1111 ( 2413 PWs) bands (ev): -40.7296 -40.7296 -40.6353 -40.6353 -16.4903 -16.4903 -16.2645 -16.2645 -14.2324 -14.2324 -13.8471 -13.8471 -13.6449 -13.6449 -13.5899 -13.5899 11.3200 11.3200 13.2892 13.2892 13.7081 13.7081 14.1758 14.1758 14.3822 14.3822 16.0793 16.0793 16.6781 16.6781 16.9006 16.9006 17.3008 17.3008 17.5624 17.5624 17.6819 17.6819 18.1168 18.1168 18.2861 18.2861 18.3700 18.3700 18.7146 18.7146 19.0929 19.0929 19.6621 19.6621 22.2425 22.2425 22.3471 22.3471 22.4386 22.4386 22.7587 22.7587 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2221 ( 2401 PWs) bands (ev): -40.7285 -40.7285 -40.6354 -40.6354 -16.4903 -16.4903 -16.2692 -16.2692 -14.2295 -14.2295 -13.8592 -13.8592 -13.6448 -13.6448 -13.5920 -13.5920 12.0578 12.0578 13.3163 13.3163 14.0040 14.0040 14.3175 14.3175 14.8457 14.8457 15.4534 15.4534 16.6280 16.6280 16.8345 16.8345 17.0893 17.0893 17.5866 17.5866 17.6817 17.6817 17.8949 17.8949 18.1219 18.1219 18.3364 18.3364 18.6510 18.6510 18.7053 18.7053 19.1186 19.1186 20.9897 20.9897 21.6588 21.6588 22.0296 22.0296 22.3742 22.3742 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1220-0.0000 ( 2405 PWs) bands (ev): -40.7208 -40.7208 -40.6439 -40.6439 -16.4722 -16.4722 -16.2876 -16.2876 -14.2006 -14.2006 -13.8883 -13.8883 -13.6291 -13.6291 -13.5882 -13.5882 11.3937 11.3937 13.0413 13.0413 13.7313 13.7313 13.7373 13.7373 14.7814 14.7814 15.6712 15.6712 16.6370 16.6370 16.8944 16.8944 17.1788 17.1788 17.5530 17.5530 17.6525 17.6525 18.2032 18.2032 18.2771 18.2771 18.5433 18.5433 19.5129 19.5129 19.8036 19.8036 19.9096 19.9096 21.9045 21.9045 22.2513 22.2513 22.6598 22.6598 22.8350 22.8350 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1220 0.1111 ( 2427 PWs) bands (ev): -40.7207 -40.7207 -40.6442 -40.6442 -16.4728 -16.4728 -16.2905 -16.2905 -14.2000 -14.2000 -13.8949 -13.8949 -13.6294 -13.6294 -13.5886 -13.5886 11.6880 11.6880 13.1738 13.1738 13.8492 13.8492 13.9521 13.9521 14.8731 14.8731 15.6024 15.6024 16.6428 16.6428 16.8034 16.8034 17.2142 17.2142 17.4548 17.4548 17.7598 17.7598 18.0351 18.0351 18.2486 18.2486 18.4958 18.4958 18.7922 18.7922 19.3984 19.3984 19.7881 19.7881 21.8644 21.8644 22.1818 22.1818 22.3348 22.3348 22.8103 22.8104 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1220 0.2221 ( 2419 PWs) bands (ev): -40.7196 -40.7196 -40.6444 -40.6444 -16.4737 -16.4737 -16.2950 -16.2950 -14.1987 -14.1987 -13.9053 -13.9053 -13.6298 -13.6298 -13.5891 -13.5891 12.3278 12.3278 13.3085 13.3085 14.1549 14.1549 14.3086 14.3086 15.1410 15.1410 15.4559 15.4559 16.2381 16.2381 16.7006 16.7006 17.1295 17.1295 17.4549 17.4549 17.7566 17.7566 17.9341 17.9341 18.0197 18.0197 18.2020 18.2020 18.5140 18.5140 18.6910 18.6910 19.7638 19.7638 20.8901 20.8901 21.4617 21.4617 21.7506 21.7506 22.7606 22.7606 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2439-0.0000 ( 2425 PWs) bands (ev): -40.6971 -40.6971 -40.6675 -40.6675 -16.4215 -16.4215 -16.3512 -16.3512 -14.1120 -14.1120 -13.9958 -13.9958 -13.6056 -13.6056 -13.5918 -13.5918 12.2960 12.2960 12.8456 12.8456 13.8362 13.8362 14.0701 14.0701 14.5672 14.5672 14.9332 14.9332 16.5599 16.5599 16.8499 16.8499 17.0277 17.0277 17.2440 17.2440 17.9039 17.9039 18.0003 18.0003 18.1387 18.1387 18.5530 18.5530 19.4098 19.4098 20.5899 20.5899 20.9734 20.9734 21.1435 21.1435 22.0354 22.0354 22.1627 22.1627 22.8579 22.8579 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2439 0.1111 ( 2417 PWs) bands (ev): -40.6967 -40.6967 -40.6674 -40.6674 -16.4230 -16.4230 -16.3536 -16.3536 -14.1137 -14.1137 -14.0001 -14.0001 -13.6053 -13.6053 -13.5910 -13.5910 12.5296 12.5296 13.0155 13.0155 14.0322 14.0322 14.2693 14.2693 14.5996 14.5996 15.0410 15.0410 16.3821 16.3821 16.7573 16.7573 17.1133 17.1133 17.2405 17.2405 17.8184 17.8184 17.9927 17.9927 18.1877 18.1877 18.5278 18.5278 18.8711 18.8711 19.8805 19.8805 20.8016 20.8016 21.1597 21.1597 21.7155 21.7155 22.0828 22.0828 22.6577 22.6577 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 0.2439 0.2221 ( 2420 PWs) bands (ev): -40.6961 -40.6961 -40.6674 -40.6674 -16.4255 -16.4255 -16.3574 -16.3574 -14.1163 -14.1163 -14.0071 -14.0071 -13.6049 -13.6049 -13.5899 -13.5899 12.9418 12.9418 13.3128 13.3128 14.3388 14.3388 14.5517 14.5517 14.9754 14.9754 15.5026 15.5026 15.9316 15.9316 16.4713 16.4713 17.1967 17.1967 17.2878 17.2878 17.5925 17.5925 17.8128 17.8128 18.1066 18.1066 18.2636 18.2636 18.3979 18.3979 18.6166 18.6166 20.7547 20.7547 21.0322 21.0322 21.2396 21.2396 21.6886 21.6886 22.6613 22.6613 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 = 0.1111-0.0000-0.0000 ( 2413 PWs) bands (ev): -40.7170 -40.7170 -40.6221 -40.6221 -16.5038 -16.5038 -16.2846 -16.2846 -14.2200 -14.2200 -13.8362 -13.8362 -13.7327 -13.7327 -13.6667 -13.6667 11.3587 11.3587 13.5047 13.5047 13.8920 13.8920 14.2050 14.2050 14.3351 14.3351 16.1850 16.1850 16.5469 16.5469 16.7578 16.7578 17.1620 17.1620 17.3880 17.3880 17.4744 17.4744 18.0162 18.0162 18.5354 18.5354 18.8636 18.8636 19.0592 19.0592 19.1556 19.1556 19.8155 19.8155 22.1020 22.1020 22.3863 22.3863 22.4871 22.4871 23.0666 23.0666 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1111 ( 2421 PWs) bands (ev): -40.7166 -40.7166 -40.6223 -40.6223 -16.5036 -16.5036 -16.2871 -16.2871 -14.2181 -14.2181 -13.8434 -13.8434 -13.7325 -13.7325 -13.6676 -13.6676 11.6634 11.6634 13.6586 13.6586 14.0120 14.0120 14.3382 14.3382 14.4030 14.4030 15.9645 15.9645 16.4557 16.4557 16.6550 16.6550 17.1329 17.1329 17.2643 17.2643 17.4521 17.4521 17.8997 17.8997 18.5792 18.5792 18.7844 18.7844 19.0065 19.0065 19.1131 19.1131 19.4694 19.4694 21.6796 21.6796 22.0833 22.0833 22.3316 22.3316 23.0893 23.0893 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2221 ( 2413 PWs) bands (ev): -40.7155 -40.7155 -40.6227 -40.6227 -16.5032 -16.5032 -16.2910 -16.2910 -14.2147 -14.2147 -13.8549 -13.8549 -13.7322 -13.7322 -13.6688 -13.6688 12.3910 12.3910 13.6935 13.6935 14.2376 14.2376 14.4954 14.4954 14.8510 14.8510 15.3541 15.3541 16.1905 16.1905 16.4062 16.4062 16.7762 16.7762 17.1456 17.1456 17.4478 17.4478 17.8240 17.8240 18.6885 18.6885 18.7264 18.7264 18.9636 18.9636 19.0232 19.0232 19.3903 19.3903 21.0879 21.0879 21.7212 21.7212 22.0048 22.0048 22.1488 22.1488 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1220-0.0000 ( 2414 PWs) bands (ev): -40.7077 -40.7077 -40.6310 -40.6310 -16.4863 -16.4863 -16.3091 -16.3091 -14.1891 -14.1891 -13.8898 -13.8898 -13.7109 -13.7109 -13.6642 -13.6642 11.7384 11.7384 13.3965 13.3965 13.9095 13.9095 14.0473 14.0473 14.9182 14.9182 15.6680 15.6680 16.3259 16.3259 16.6912 16.6912 16.9890 16.9890 17.4053 17.4053 17.5850 17.5850 18.0404 18.0404 18.3541 18.3541 18.8196 18.8196 19.2912 19.2912 19.6235 19.6235 19.8563 19.8563 21.7136 21.7136 22.1803 22.1803 22.4916 22.4916 22.8971 22.8971 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1220 0.1111 ( 2410 PWs) bands (ev): -40.7073 -40.7073 -40.6311 -40.6311 -16.4864 -16.4864 -16.3115 -16.3115 -14.1882 -14.1882 -13.8958 -13.8958 -13.7113 -13.7113 -13.6637 -13.6637 12.0185 12.0185 13.5283 13.5283 14.0906 14.0906 14.1716 14.1716 14.9546 14.9546 15.5313 15.5313 16.3233 16.3233 16.6481 16.6481 16.9088 16.9088 17.2990 17.2990 17.6600 17.6600 17.9015 17.9015 18.3537 18.3537 18.7149 18.7149 18.9950 18.9950 19.2878 19.2878 19.8415 19.8415 21.4639 21.4639 21.8198 21.8198 22.5324 22.5324 22.6805 22.6805 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1220 0.2221 ( 2424 PWs) bands (ev): -40.7067 -40.7067 -40.6315 -40.6315 -16.4868 -16.4868 -16.3154 -16.3154 -14.1866 -14.1866 -13.9056 -13.9056 -13.7118 -13.7118 -13.6633 -13.6633 12.6505 12.6505 13.6649 13.6649 14.3679 14.3679 14.4991 14.4991 15.0739 15.0739 15.3299 15.3299 16.0903 16.0903 16.3414 16.3414 16.7884 16.7884 17.1513 17.1513 17.4118 17.4118 17.7583 17.7583 18.3490 18.3490 18.5518 18.5518 18.8633 18.8633 19.1854 19.1854 19.8730 19.8730 20.9386 20.9386 21.4189 21.4189 21.9246 21.9246 22.5486 22.5486 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2439-0.0000 ( 2417 PWs) bands (ev): -40.6839 -40.6839 -40.6545 -40.6545 -16.4370 -16.4370 -16.3695 -16.3695 -14.1063 -14.1063 -13.9957 -13.9957 -13.6836 -13.6836 -13.6661 -13.6661 12.6375 12.6375 13.2049 13.2049 14.0464 14.0464 14.3534 14.3534 14.6588 14.6588 15.0998 15.0998 16.3248 16.3248 16.4821 16.4821 16.8756 16.8756 17.1173 17.1173 17.5862 17.5862 17.9469 17.9469 18.2693 18.2693 18.7692 18.7692 19.6315 19.6315 19.9668 19.9668 20.5021 20.5021 21.0100 21.0100 22.0097 22.0097 22.1883 22.1883 22.6799 22.6799 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 0.5351 0.5351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2439 0.1111 ( 2418 PWs) bands (ev): -40.6837 -40.6837 -40.6544 -40.6544 -16.4381 -16.4381 -16.3715 -16.3715 -14.1079 -14.1079 -13.9999 -13.9999 -13.6830 -13.6830 -13.6647 -13.6647 12.8557 12.8557 13.3619 13.3619 14.2267 14.2267 14.4892 14.4892 14.6799 14.6799 15.1530 15.1530 16.2163 16.2163 16.4347 16.4347 16.8373 16.8373 17.1350 17.1350 17.6147 17.6147 17.9631 17.9631 18.2559 18.2559 18.7305 18.7305 19.0988 19.0988 19.2922 19.2922 20.5746 20.5746 21.1305 21.1305 21.7430 21.7430 22.3347 22.3347 22.5380 22.5380 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 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2439 0.2221 ( 2410 PWs) bands (ev): -40.6830 -40.6830 -40.6544 -40.6544 -16.4400 -16.4400 -16.3746 -16.3746 -14.1105 -14.1105 -14.0067 -14.0067 -13.6818 -13.6818 -13.6626 -13.6626 13.2598 13.2598 13.6459 13.6459 14.5000 14.5000 14.5953 14.5953 15.0508 15.0508 15.4141 15.4141 15.9002 15.9002 16.2845 16.2845 16.7600 16.7600 17.1083 17.1083 17.4055 17.4055 17.6418 17.6418 18.0644 18.0644 18.4329 18.4329 18.7656 18.7656 18.9708 18.9708 20.7389 20.7389 21.1123 21.1123 21.5101 21.5101 21.9226 21.9226 22.4811 22.4811 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 = 0.2222-0.0000-0.0000 ( 2414 PWs) bands (ev): -40.6830 -40.6830 -40.5894 -40.5894 -16.5455 -16.5455 -16.3521 -16.3521 -14.1854 -14.1854 -13.9420 -13.9420 -13.9121 -13.9121 -13.7606 -13.7606 12.3163 12.3163 14.1498 14.1498 14.3634 14.3634 14.6867 14.6867 14.8911 14.8911 15.6007 15.6007 16.0120 16.0120 16.5439 16.5439 16.7554 16.7554 17.1669 17.1669 17.3849 17.3849 17.7566 17.7566 18.1301 18.1301 18.6816 18.6816 19.5291 19.5291 19.7884 19.7884 20.1919 20.1919 21.4818 21.4818 21.9998 21.9998 22.3391 22.3391 22.8162 22.8162 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1111 ( 2424 PWs) bands (ev): -40.6829 -40.6829 -40.5896 -40.5896 -16.5446 -16.5446 -16.3536 -16.3536 -14.1826 -14.1826 -13.9418 -13.9418 -13.9147 -13.9147 -13.7634 -13.7634 12.5490 12.5490 14.2186 14.2186 14.4665 14.4665 14.7308 14.7308 14.8752 14.8752 15.4364 15.4364 15.9442 15.9442 16.3508 16.3508 16.7353 16.7353 16.8761 16.8761 17.2673 17.2673 17.5699 17.5699 18.6388 18.6388 19.0270 19.0270 19.3483 19.3483 19.7844 19.7844 20.2075 20.2075 21.0914 21.0914 21.8406 21.8406 22.3930 22.3930 22.8957 22.8957 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2221 ( 2424 PWs) bands (ev): -40.6823 -40.6823 -40.5899 -40.5899 -16.5430 -16.5430 -16.3559 -16.3559 -14.1780 -14.1780 -13.9413 -13.9413 -13.9190 -13.9190 -13.7680 -13.7680 13.1360 13.1360 14.3883 14.3883 14.4754 14.4754 14.7462 14.7462 14.9142 14.9142 15.0990 15.0990 15.7206 15.7206 16.0398 16.0398 16.1610 16.1610 16.9257 16.9257 17.2205 17.2205 17.5400 17.5400 18.8179 18.8179 19.2910 19.2910 19.7478 19.7478 20.0198 20.0198 20.2723 20.2723 21.2732 21.2732 21.5161 21.5161 21.8846 21.8846 22.6616 22.6616 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1220-0.0000 ( 2410 PWs) bands (ev): -40.6740 -40.6740 -40.5982 -40.5982 -16.5291 -16.5291 -16.3728 -16.3728 -14.1666 -14.1666 -13.9738 -13.9738 -13.8879 -13.8879 -13.7686 -13.7686 12.6317 12.6317 14.1120 14.1120 14.4273 14.4273 14.7953 14.7953 15.1647 15.1647 15.4023 15.4023 16.0488 16.0488 16.0994 16.0994 16.6951 16.6951 16.9094 16.9094 17.1722 17.1722 17.8218 17.8218 18.4980 18.4980 18.7804 18.7804 19.4866 19.4866 19.8189 19.8189 20.2999 20.2999 21.4822 21.4822 21.8052 21.8052 21.9100 21.9100 22.8162 22.8162 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1220 0.1111 ( 2417 PWs) bands (ev): -40.6739 -40.6739 -40.5983 -40.5983 -16.5285 -16.5285 -16.3742 -16.3742 -14.1654 -14.1654 -13.9756 -13.9756 -13.8885 -13.8885 -13.7692 -13.7692 12.8199 12.8199 14.2191 14.2191 14.4566 14.4566 14.8219 14.8219 15.0711 15.0711 15.2968 15.2968 15.8984 15.8984 16.1932 16.1932 16.6302 16.6302 16.8571 16.8571 17.2608 17.2608 17.6338 17.6338 18.4987 18.4987 19.0720 19.0720 19.3661 19.3661 19.8181 19.8181 20.3151 20.3151 21.0465 21.0465 21.6839 21.6839 22.1711 22.1711 22.8082 22.8082 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1220 0.2221 ( 2420 PWs) bands (ev): -40.6733 -40.6733 -40.5987 -40.5987 -16.5276 -16.5276 -16.3763 -16.3763 -14.1636 -14.1636 -13.9787 -13.9787 -13.8891 -13.8891 -13.7701 -13.7701 13.2759 13.2759 14.3862 14.3862 14.4902 14.4902 14.7383 14.7383 14.9487 14.9487 15.2257 15.2257 15.6665 15.6665 16.0936 16.0936 16.4862 16.4862 16.7813 16.7813 17.1567 17.1567 17.4387 17.4387 18.7917 18.7917 19.1141 19.1141 19.7240 19.7240 19.9668 19.9668 20.4968 20.4968 20.8962 20.8962 21.6096 21.6096 22.1279 22.1279 22.4004 22.4004 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 0.6294 0.6294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2439-0.0000 ( 2420 PWs) bands (ev): -40.6506 -40.6506 -40.6217 -40.6217 -16.4843 -16.4843 -16.4246 -16.4246 -14.1143 -14.1143 -14.0404 -14.0404 -13.8421 -13.8421 -13.7953 -13.7953 13.4261 13.4261 14.0285 14.0285 14.5703 14.5703 14.8282 14.8282 15.1028 15.1028 15.3096 15.3096 15.8130 15.8130 16.0974 16.0974 16.4152 16.4152 16.7631 16.7631 16.9929 16.9929 17.6985 17.6985 18.5942 18.5942 18.8972 18.8972 19.6016 19.6016 19.7242 19.7242 20.4704 20.4704 21.0558 21.0558 21.8516 21.8516 21.9826 21.9826 22.6420 22.6420 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 0.9218 0.9218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2439 0.1111 ( 2414 PWs) bands (ev): -40.6504 -40.6504 -40.6216 -40.6216 -16.4845 -16.4845 -16.4256 -16.4256 -14.1161 -14.1161 -14.0437 -14.0437 -13.8399 -13.8399 -13.7932 -13.7932 13.5017 13.5017 14.0707 14.0707 14.5594 14.5594 14.7457 14.7457 15.1313 15.1313 15.3560 15.3560 15.8474 15.8474 16.0654 16.0654 16.4871 16.4871 16.7141 16.7141 17.1247 17.1247 17.8721 17.8721 18.3490 18.3490 18.8265 18.8265 19.4336 19.4336 19.6788 19.6788 20.4981 20.4981 21.1092 21.1092 21.7800 21.7800 22.1441 22.1441 22.8231 22.8231 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 0.6066 0.6066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2439 0.2221 ( 2409 PWs) bands (ev): -40.6500 -40.6500 -40.6215 -40.6215 -16.4848 -16.4848 -16.4271 -16.4271 -14.1188 -14.1188 -14.0488 -14.0488 -13.8364 -13.8364 -13.7899 -13.7899 13.6677 13.6677 14.1449 14.1449 14.5252 14.5252 14.7606 14.7606 15.1503 15.1503 15.4396 15.4396 15.7656 15.7656 16.0274 16.0274 16.3012 16.3012 16.6716 16.6716 17.3312 17.3312 17.8587 17.8587 18.2314 18.2314 18.9301 18.9301 19.3877 19.3877 19.7100 19.7100 20.9582 20.9582 21.3942 21.3942 21.8342 21.8342 22.0862 22.0862 22.4890 22.4890 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 ( 2420 PWs) bands (ev): -40.6443 -40.6443 -40.5518 -40.5518 -16.6070 -16.6070 -16.4470 -16.4470 -14.1765 -14.1765 -14.1221 -14.1221 -14.0957 -14.0957 -13.7421 -13.7421 13.5192 13.5192 14.1442 14.1442 14.7543 14.7543 15.0078 15.0078 15.1456 15.1456 15.4255 15.4255 15.6316 15.6316 16.3887 16.3887 16.4496 16.4496 17.0528 17.0528 17.2161 17.2161 17.6704 17.6704 18.1561 18.1561 18.8079 18.8079 19.4432 19.4432 20.4994 20.4994 21.1612 21.1612 21.5803 21.5803 22.1771 22.1771 22.3227 22.3227 22.9794 22.9794 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 0.5836 0.5836 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 0.1111 ( 2429 PWs) bands (ev): -40.6444 -40.6444 -40.5520 -40.5520 -16.6054 -16.6054 -16.4473 -16.4473 -14.1752 -14.1752 -14.1185 -14.1185 -14.0960 -14.0960 -13.7452 -13.7452 13.5222 13.5222 14.1261 14.1261 14.4130 14.4130 14.8233 14.8233 15.0016 15.0016 15.2894 15.2894 15.9235 15.9235 16.2620 16.2620 16.6373 16.6373 16.7587 16.7587 17.4974 17.4974 17.7545 17.7545 18.2986 18.2986 19.2202 19.2202 19.5791 19.5791 20.6381 20.6381 21.1289 21.1289 21.5038 21.5038 22.1496 22.1496 22.4930 22.4930 23.0778 23.0778 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 0.0001 0.0001 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 0.2221 ( 2421 PWs) bands (ev): -40.6438 -40.6438 -40.5524 -40.5524 -16.6028 -16.6028 -16.4475 -16.4475 -14.1732 -14.1732 -14.1121 -14.1121 -14.0967 -14.0967 -13.7502 -13.7502 13.6179 13.6179 14.0031 14.0031 14.1979 14.1979 14.5462 14.5462 14.6112 14.6112 15.2342 15.2342 15.6978 15.6978 16.2646 16.2646 16.7868 16.7868 17.0139 17.0139 17.4799 17.4799 17.8064 17.8064 18.9444 18.9444 19.0875 19.0875 20.4732 20.4732 21.0304 21.0304 21.2568 21.2568 21.6704 21.6704 22.1816 22.1816 22.3165 22.3165 23.1979 23.1979 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 0.9058 0.9058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1220-0.0000 ( 2424 PWs) bands (ev): -40.6355 -40.6355 -40.5608 -40.5608 -16.5925 -16.5925 -16.4629 -16.4629 -14.1961 -14.1961 -14.1534 -14.1534 -14.0200 -14.0200 -13.7622 -13.7622 13.6334 13.6334 14.3117 14.3117 14.8149 14.8149 14.9049 14.9049 15.2307 15.2307 15.3747 15.3747 15.7711 15.7711 16.2276 16.2276 16.5633 16.5633 16.6643 16.6643 17.3255 17.3255 17.4676 17.4676 18.4269 18.4269 18.7399 18.7399 19.4029 19.4029 20.5310 20.5310 20.9678 20.9678 21.5512 21.5512 21.9709 21.9709 22.4590 22.4590 22.6496 22.6496 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 0.1209 0.1209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1220 0.1111 ( 2422 PWs) bands (ev): -40.6355 -40.6355 -40.5608 -40.5608 -16.5910 -16.5910 -16.4631 -16.4631 -14.1963 -14.1963 -14.1521 -14.1521 -14.0174 -14.0174 -13.7638 -13.7638 13.5296 13.5296 14.1521 14.1521 14.5306 14.5306 14.8965 14.8965 15.0756 15.0756 15.3922 15.3922 15.7470 15.7470 16.0514 16.0514 16.7040 16.7040 16.9429 16.9429 17.3024 17.3024 17.6230 17.6230 18.6078 18.6078 19.2730 19.2730 19.5189 19.5189 20.5286 20.5286 21.0419 21.0419 21.5655 21.5655 22.0940 22.0940 22.3597 22.3597 22.7474 22.7474 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 0.1408 0.1408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1220 0.2221 ( 2409 PWs) bands (ev): -40.6350 -40.6350 -40.5610 -40.5610 -16.5888 -16.5888 -16.4633 -16.4633 -14.1965 -14.1965 -14.1504 -14.1504 -14.0128 -14.0128 -13.7663 -13.7663 13.4709 13.4709 13.9274 13.9274 14.1934 14.1934 14.6120 14.6120 14.9034 14.9034 15.4049 15.4049 15.7319 15.7319 16.0626 16.0626 16.5926 16.5926 17.1707 17.1707 17.4254 17.4254 17.7693 17.7693 19.3460 19.3460 19.5474 19.5474 20.2240 20.2240 20.7492 20.7492 21.1971 21.1971 21.8428 21.8428 22.1829 22.1829 22.3507 22.3507 22.4884 22.4884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2439-0.0000 ( 2423 PWs) bands (ev): -40.6125 -40.6125 -40.5840 -40.5840 -16.5535 -16.5535 -16.5041 -16.5041 -14.2046 -14.2046 -14.1828 -14.1828 -13.9148 -13.9148 -13.8219 -13.8219 13.9832 13.9832 14.3825 14.3825 14.6917 14.6917 14.8885 14.8885 15.3372 15.3372 15.6093 15.6093 15.8369 15.8369 16.0622 16.0622 16.5010 16.5010 16.6641 16.6641 17.0479 17.0479 17.4711 17.4711 18.2238 18.2238 18.6995 18.6995 19.5669 19.5669 20.3369 20.3369 20.8749 20.8749 21.2087 21.2087 22.0482 22.0482 22.6435 22.6435 22.6972 22.6972 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 0.2439 0.1111 ( 2412 PWs) bands (ev): -40.6123 -40.6123 -40.5839 -40.5839 -16.5527 -16.5527 -16.5038 -16.5038 -14.2055 -14.2055 -14.1833 -14.1833 -13.9116 -13.9116 -13.8205 -13.8205 13.7705 13.7705 14.1848 14.1848 14.4584 14.4584 14.6159 14.6159 15.2688 15.2688 15.5563 15.5563 15.7875 15.7875 16.0609 16.0609 16.5343 16.5343 17.0587 17.0587 17.3634 17.3634 17.9726 17.9726 18.2583 18.2583 19.0445 19.0445 19.6782 19.6782 20.3696 20.3696 21.0037 21.0037 21.4544 21.4544 22.0205 22.0205 22.4579 22.4579 22.8047 22.8047 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2439 0.2221 ( 2414 PWs) bands (ev): -40.6123 -40.6123 -40.5840 -40.5840 -16.5515 -16.5515 -16.5036 -16.5036 -14.2071 -14.2071 -14.1843 -14.1843 -13.9066 -13.9066 -13.8185 -13.8185 13.5684 13.5684 13.9073 13.9073 14.1730 14.1730 14.3154 14.3154 15.0673 15.0673 15.3758 15.3758 15.6270 15.6270 15.9358 15.9358 17.0187 17.0187 17.3925 17.3925 17.8271 17.8271 18.0745 18.0745 19.0149 19.0149 19.6258 19.6258 20.0471 20.0471 20.5971 20.5971 21.5053 21.5053 21.7278 21.7278 22.0953 22.0953 22.3183 22.3183 22.6505 22.6505 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 2444 PWs) bands (ev): -40.6191 -40.6191 -40.5273 -40.5273 -16.6563 -16.6563 -16.5200 -16.5200 -14.2859 -14.2859 -14.2057 -14.2057 -14.1099 -14.1099 -13.7224 -13.7224 14.0978 14.0978 14.2986 14.2986 14.5797 14.5797 14.6955 14.6955 15.1430 15.1430 15.2617 15.2617 15.9585 15.9585 16.1659 16.1659 16.4611 16.4611 16.8960 16.8960 17.2810 17.2810 18.1641 18.1641 18.5975 18.5975 19.0250 19.0250 19.3216 19.3216 20.3391 20.3391 21.3800 21.3800 21.9603 21.9603 22.1793 22.1793 23.1271 23.1271 23.7215 23.7215 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 = 0.4444-0.0000 0.1111 ( 2433 PWs) bands (ev): -40.6187 -40.6187 -40.5276 -40.5276 -16.6543 -16.6543 -16.5192 -16.5192 -14.2845 -14.2845 -14.2053 -14.2053 -14.1050 -14.1050 -13.7248 -13.7248 13.9675 13.9675 14.0769 14.0769 14.1642 14.1642 14.6136 14.6136 14.7506 14.7506 14.9493 14.9493 15.9334 15.9334 16.3869 16.3869 16.7719 16.7719 17.1904 17.1904 17.7717 17.7717 17.9536 17.9536 18.8615 18.8615 19.2481 19.2481 19.9650 19.9650 20.6193 20.6193 21.3541 21.3541 22.0016 22.0016 22.4476 22.4476 23.2526 23.2526 23.5358 23.5358 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2221 ( 2421 PWs) bands (ev): -40.6185 -40.6185 -40.5277 -40.5277 -16.6510 -16.6510 -16.5182 -16.5182 -14.2821 -14.2821 -14.2046 -14.2046 -14.0969 -14.0969 -13.7289 -13.7289 13.5842 13.5842 13.8330 13.8330 13.8612 13.8612 14.2235 14.2235 14.4207 14.4207 14.8984 14.8984 15.6327 15.6327 16.3687 16.3687 17.3657 17.3657 17.5565 17.5565 17.9791 17.9791 18.6286 18.6286 19.1815 19.1815 19.2550 19.2550 20.6938 20.6938 21.0600 21.0600 21.3390 21.3390 22.6103 22.6103 22.9993 22.9993 23.3026 23.3026 23.4831 23.4831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1220-0.0000 ( 2423 PWs) bands (ev): -40.6102 -40.6102 -40.5360 -40.5360 -16.6429 -16.6429 -16.5326 -16.5326 -14.2927 -14.2927 -14.2474 -14.2474 -14.0334 -14.0334 -13.7443 -13.7443 14.0603 14.0603 14.2003 14.2003 14.6836 14.6836 14.8906 14.8906 15.1562 15.1562 15.2197 15.2197 15.6707 15.6707 16.2799 16.2799 16.5159 16.5159 17.0822 17.0822 17.4757 17.4757 18.0565 18.0565 18.5261 18.5261 18.7390 18.7390 19.4287 19.4287 20.4834 20.4834 21.1241 21.1241 21.7001 21.7001 22.2208 22.2208 22.7025 22.7025 24.0221 24.0221 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 0.8198 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1220 0.1111 ( 2432 PWs) bands (ev): -40.6101 -40.6101 -40.5364 -40.5364 -16.6412 -16.6412 -16.5319 -16.5319 -14.2920 -14.2920 -14.2464 -14.2464 -14.0293 -14.0293 -13.7456 -13.7456 13.7833 13.7833 13.8623 13.8623 14.2623 14.2623 14.8012 14.8012 15.0656 15.0656 15.3079 15.3079 15.5996 15.5996 15.9062 15.9062 16.6142 16.6142 17.4297 17.4297 17.8583 17.8583 18.3985 18.3985 18.8166 18.8166 19.5300 19.5300 19.7544 19.7544 20.5257 20.5257 21.3542 21.3542 21.8662 21.8662 22.3360 22.3360 22.6079 22.6079 23.8844 23.8844 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 0.1686 0.1686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1220 0.2221 ( 2418 PWs) bands (ev): -40.6098 -40.6098 -40.5366 -40.5366 -16.6383 -16.6383 -16.5308 -16.5308 -14.2907 -14.2907 -14.2448 -14.2448 -14.0225 -14.0225 -13.7476 -13.7476 13.4328 13.4328 13.5671 13.5671 13.7990 13.7990 14.2497 14.2497 14.9318 14.9318 15.3124 15.3124 15.6687 15.6687 15.8481 15.8481 16.6522 16.6522 17.5193 17.5193 18.2676 18.2676 19.1386 19.1386 19.8449 19.8449 20.0200 20.0200 20.3658 20.3658 20.8260 20.8260 21.5843 21.5843 22.3248 22.3248 22.5285 22.5285 22.8751 22.8751 23.4172 23.4172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2439-0.0000 ( 2438 PWs) bands (ev): -40.5876 -40.5876 -40.5594 -40.5594 -16.6085 -16.6085 -16.5663 -16.5663 -14.2990 -14.2990 -14.2845 -14.2845 -13.9146 -13.9146 -13.8106 -13.8106 14.0596 14.0596 14.1576 14.1576 14.5113 14.5113 14.8264 14.8264 15.3119 15.3119 15.4866 15.4866 16.0071 16.0071 16.2164 16.2164 16.4645 16.4645 16.9383 16.9383 17.8013 17.8013 17.9539 17.9539 18.3263 18.3263 18.4302 18.4302 19.6731 19.6731 20.3658 20.3658 20.8563 20.8563 21.0863 21.0863 22.4500 22.4500 23.5474 23.5474 23.8666 23.8666 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 = 0.4444 0.2439 0.1111 ( 2427 PWs) bands (ev): -40.5875 -40.5875 -40.5593 -40.5593 -16.6072 -16.6072 -16.5654 -16.5654 -14.2988 -14.2988 -14.2839 -14.2839 -13.9112 -13.9112 -13.8093 -13.8093 13.7807 13.7807 13.8918 13.8918 14.1891 14.1891 14.5465 14.5465 15.1330 15.1330 15.3716 15.3716 15.5768 15.5768 16.0233 16.0233 16.6279 16.6279 17.7216 17.7216 18.1874 18.1874 18.4810 18.4810 18.8505 18.8505 19.2889 19.2889 19.9538 19.9538 20.4741 20.4741 20.9217 20.9217 21.2902 21.2902 22.4207 22.4207 23.2498 23.2498 23.8153 23.8153 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 0.8999 0.8999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2439 0.2221 ( 2411 PWs) bands (ev): -40.5872 -40.5872 -40.5594 -40.5594 -16.6051 -16.6051 -16.5640 -16.5640 -14.2985 -14.2985 -14.2830 -14.2830 -13.9058 -13.9058 -13.8070 -13.8070 13.4387 13.4387 13.5288 13.5288 13.8269 13.8269 14.0943 14.0943 14.9002 14.9002 15.1107 15.1107 15.3583 15.3583 15.7139 15.7139 17.2626 17.2626 18.1634 18.1634 18.9215 18.9215 19.2949 19.2949 19.7097 19.7097 20.2054 20.2054 20.6520 20.6520 20.8783 20.8783 21.2524 21.2524 21.7680 21.7680 22.5301 22.5301 22.6995 22.6995 23.4293 23.4293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.5040 ev ! total energy = -409.57247548 Ry Harris-Foulkes estimate = -409.57247548 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -7.88743180 Ry hartree contribution = 46.36476016 Ry xc contribution = -86.48508322 Ry ewald contribution = -361.56445093 Ry smearing contrib. (-TS) = -0.00026969 Ry convergence has been achieved in 15 iterations Writing output data file MoPt.save init_run : 2.45s CPU 3.42s WALL ( 1 calls) electrons : 88.13s CPU 89.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 2.38s WALL ( 1 calls) potinit : 0.06s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 74.73s CPU 75.49s WALL ( 15 calls) sum_band : 11.03s CPU 11.20s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.15s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.12s WALL ( 16 calls) newd : 2.27s CPU 2.28s WALL ( 16 calls) mix_rho : 0.07s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.12s WALL ( 1395 calls) cegterg : 72.12s CPU 72.81s WALL ( 675 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.42s WALL ( 675 calls) addusdens : 0.84s CPU 0.85s WALL ( 15 calls) Called by *egterg: h_psi : 44.42s CPU 45.89s WALL ( 2527 calls) s_psi : 5.11s CPU 5.09s WALL ( 2527 calls) g_psi : 0.07s CPU 0.07s WALL ( 1807 calls) cdiaghg : 17.23s CPU 16.64s WALL ( 2482 calls) cegterg:over : 2.62s CPU 2.36s WALL ( 1807 calls) cegterg:upda : 0.38s CPU 0.95s WALL ( 1807 calls) cegterg:last : 0.20s CPU 0.44s WALL ( 677 calls) Called by h_psi: h_psi:vloc : 38.94s CPU 40.24s WALL ( 2527 calls) h_psi:vnl : 5.47s CPU 5.59s WALL ( 2527 calls) add_vuspsi : 2.63s CPU 3.21s WALL ( 2527 calls) General routines calbec : 3.78s CPU 3.09s WALL ( 3202 calls) fft : 0.21s CPU 0.31s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 44.68s CPU 45.91s WALL ( 488164 calls) interpolate : 0.07s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 32.14s CPU 32.74s WALL ( 488768 calls) PWSCF : 1m36.31s CPU 1m41.17s WALL This run was terminated on: 16: 9:36 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=