Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:30 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 274 70 20 13750 1777 282 Max 275 71 21 13754 1805 285 Sum 9883 2539 747 495063 64421 10209 bravais-lattice index = 14 lattice parameter (alat) = 18.5736 a.u. unit-cell volume = 1814.9655 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.573611 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.826067 celldm(5)= 0.826067 celldm(6)= 0.826067 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.826067 0.563572 0.000000 ) a(3) = ( 0.826067 0.254946 0.502609 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.465771 -0.900054 ) b(2) = ( 0.000000 1.774397 -0.900054 ) b(3) = ( 0.000000 0.000000 1.989619 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3979237), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7958474), wk = 0.0160000 k( 4) = ( 0.0000000 0.3548794 -0.1800107), wk = 0.0160000 k( 5) = ( 0.0000000 0.3548794 0.2179130), wk = 0.0160000 k( 6) = ( 0.0000000 0.3548794 0.6158367), wk = 0.0160000 k( 7) = ( 0.0000000 0.3548794 -0.9758582), wk = 0.0160000 k( 8) = ( 0.0000000 0.3548794 -0.5779345), wk = 0.0160000 k( 9) = ( 0.0000000 0.7097589 -0.3600215), wk = 0.0160000 k( 10) = ( 0.0000000 0.7097589 0.0379022), wk = 0.0160000 k( 11) = ( 0.0000000 0.7097589 0.4358259), wk = 0.0160000 k( 12) = ( 0.0000000 0.7097589 -1.1558689), wk = 0.0160000 k( 13) = ( 0.0000000 0.7097589 -0.7579452), wk = 0.0160000 k( 14) = ( 0.2000000 -0.2931542 -0.1800107), wk = 0.0160000 k( 15) = ( 0.2000000 -0.2931542 0.2179130), wk = 0.0160000 k( 16) = ( 0.2000000 -0.2931542 0.6158367), wk = 0.0160000 k( 17) = ( 0.2000000 -0.2931542 -0.9758582), wk = 0.0160000 k( 18) = ( 0.2000000 -0.2931542 -0.5779345), wk = 0.0160000 k( 19) = ( 0.2000000 0.0617252 -0.3600215), wk = 0.0160000 k( 20) = ( 0.2000000 0.0617252 0.0379022), wk = 0.0160000 k( 21) = ( 0.2000000 0.0617252 0.4358259), wk = 0.0160000 k( 22) = ( 0.2000000 0.0617252 -1.1558689), wk = 0.0160000 k( 23) = ( 0.2000000 0.0617252 -0.7579452), wk = 0.0160000 k( 24) = ( 0.2000000 0.4166046 -0.5400322), wk = 0.0160000 k( 25) = ( 0.2000000 0.4166046 -0.1421085), wk = 0.0160000 k( 26) = ( 0.2000000 0.4166046 0.2558152), wk = 0.0160000 k( 27) = ( 0.2000000 0.4166046 -1.3358796), wk = 0.0160000 k( 28) = ( 0.2000000 0.4166046 -0.9379559), wk = 0.0160000 k( 29) = ( 0.2000000 -1.0029131 0.1800107), wk = 0.0160000 k( 30) = ( 0.2000000 -1.0029131 0.5779345), wk = 0.0160000 k( 31) = ( 0.2000000 -1.0029131 0.9758582), wk = 0.0160000 k( 32) = ( 0.2000000 -1.0029131 -0.6158367), wk = 0.0160000 k( 33) = ( 0.2000000 -1.0029131 -0.2179130), wk = 0.0160000 k( 34) = ( 0.2000000 -0.6480337 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.6480337 0.3979237), wk = 0.0160000 k( 36) = ( 0.2000000 -0.6480337 0.7958474), wk = 0.0160000 k( 37) = ( 0.2000000 -0.6480337 -0.7958474), wk = 0.0160000 k( 38) = ( 0.2000000 -0.6480337 -0.3979237), wk = 0.0160000 k( 39) = ( 0.4000000 -0.5863085 -0.3600215), wk = 0.0160000 k( 40) = ( 0.4000000 -0.5863085 0.0379022), wk = 0.0160000 k( 41) = ( 0.4000000 -0.5863085 0.4358259), wk = 0.0160000 k( 42) = ( 0.4000000 -0.5863085 -1.1558689), wk = 0.0160000 k( 43) = ( 0.4000000 -0.5863085 -0.7579452), wk = 0.0160000 k( 44) = ( 0.4000000 -0.2314291 -0.5400322), wk = 0.0160000 k( 45) = ( 0.4000000 -0.2314291 -0.1421085), wk = 0.0160000 k( 46) = ( 0.4000000 -0.2314291 0.2558152), wk = 0.0160000 k( 47) = ( 0.4000000 -0.2314291 -1.3358796), wk = 0.0160000 k( 48) = ( 0.4000000 -0.2314291 -0.9379559), wk = 0.0160000 k( 49) = ( 0.4000000 0.1234504 -0.7200430), wk = 0.0160000 k( 50) = ( 0.4000000 0.1234504 -0.3221193), wk = 0.0160000 k( 51) = ( 0.4000000 0.1234504 0.0758044), wk = 0.0160000 k( 52) = ( 0.4000000 0.1234504 -1.5158904), wk = 0.0160000 k( 53) = ( 0.4000000 0.1234504 -1.1179667), wk = 0.0160000 k( 54) = ( 0.4000000 -1.2960673 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -1.2960673 0.3979237), wk = 0.0160000 k( 56) = ( 0.4000000 -1.2960673 0.7958474), wk = 0.0160000 k( 57) = ( 0.4000000 -1.2960673 -0.7958474), wk = 0.0160000 k( 58) = ( 0.4000000 -1.2960673 -0.3979237), wk = 0.0160000 k( 59) = ( 0.4000000 -0.9411879 -0.1800107), wk = 0.0160000 k( 60) = ( 0.4000000 -0.9411879 0.2179130), wk = 0.0160000 k( 61) = ( 0.4000000 -0.9411879 0.6158367), wk = 0.0160000 k( 62) = ( 0.4000000 -0.9411879 -0.9758582), wk = 0.0160000 k( 63) = ( 0.4000000 -0.9411879 -0.5779345), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 495063 G-vectors FFT dimensions: ( 150, 150, 150) Smooth grid: 64421 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 472, 70) NL pseudopotentials 0.71 Mb ( 236, 198) Each V/rho on FFT grid 1.72 Mb ( 112500) Each G-vector array 0.10 Mb ( 13751) G-vector shells 0.08 Mb ( 10965) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 472, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.42 Mb ( 198, 2, 70) Arrays for rho mixing 13.73 Mb ( 112500, 8) Initial potential from superposition of free atoms starting charge 57.92035, renormalised to 58.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 24.0 secs per-process dynamical memory: 124.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 75.5 secs total energy = -376.31893535 Ry Harris-Foulkes estimate = -376.72850489 Ry estimated scf accuracy < 0.59335431 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.3 total cpu time spent up to now is 135.4 secs total energy = -376.42533850 Ry Harris-Foulkes estimate = -376.75156870 Ry estimated scf accuracy < 0.69821445 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.4 total cpu time spent up to now is 186.1 secs total energy = -376.56584144 Ry Harris-Foulkes estimate = -376.61292484 Ry estimated scf accuracy < 0.13570540 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.4 total cpu time spent up to now is 235.4 secs total energy = -376.58890598 Ry Harris-Foulkes estimate = -376.58943295 Ry estimated scf accuracy < 0.00360149 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-06, avg # of iterations = 6.0 total cpu time spent up to now is 302.5 secs total energy = -376.58974248 Ry Harris-Foulkes estimate = -376.58993816 Ry estimated scf accuracy < 0.00045369 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-07, avg # of iterations = 2.2 total cpu time spent up to now is 353.1 secs total energy = -376.58979599 Ry Harris-Foulkes estimate = -376.58980983 Ry estimated scf accuracy < 0.00003733 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 3.0 total cpu time spent up to now is 408.7 secs total energy = -376.58980512 Ry Harris-Foulkes estimate = -376.58980514 Ry estimated scf accuracy < 0.00000237 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 3.6 total cpu time spent up to now is 464.9 secs total energy = -376.58980593 Ry Harris-Foulkes estimate = -376.58980586 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 524.4 secs total energy = -376.58980607 Ry Harris-Foulkes estimate = -376.58980607 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 578.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8057 PWs) bands (ev): -27.1409 -27.1409 -27.1384 -27.1384 -26.9887 -26.9887 -26.9755 -26.9755 -10.8604 -10.8604 -10.8427 -10.8427 -10.7020 -10.7020 -10.6453 -10.6453 -10.6024 -10.6024 -10.5891 -10.5891 -10.5607 -10.5607 -10.5433 -10.5433 -10.4382 -10.4382 -10.4115 -10.4115 -10.3855 -10.3855 -10.3572 -10.3572 -6.4477 -6.4477 -5.3796 -5.3796 -5.0759 -5.0759 -4.8988 -4.8988 -4.4082 -4.4082 -4.3742 -4.3742 -4.0185 -4.0185 0.3530 0.3530 2.5153 2.5153 2.7791 2.7791 2.9153 2.9153 3.2713 3.2713 3.4197 3.4197 4.1109 4.1109 6.4079 6.4079 6.4511 6.4511 6.5379 6.5379 6.9565 6.9565 7.5843 7.5843 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 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 = 0.0000 0.0000 0.3979 ( 8027 PWs) bands (ev): -27.1402 -27.1402 -27.1382 -27.1382 -26.9879 -26.9879 -26.9769 -26.9769 -10.8597 -10.8597 -10.8468 -10.8468 -10.7142 -10.7142 -10.6678 -10.6678 -10.6056 -10.6056 -10.5896 -10.5896 -10.5488 -10.5488 -10.5418 -10.5418 -10.4281 -10.4281 -10.4194 -10.4194 -10.3756 -10.3756 -10.3612 -10.3612 -6.4275 -6.4275 -5.3609 -5.3609 -5.0757 -5.0757 -4.8945 -4.8945 -4.4085 -4.4085 -4.3737 -4.3737 -3.9927 -3.9927 0.4245 0.4245 2.3966 2.3966 2.5586 2.5586 2.8849 2.8849 3.1263 3.1263 3.3779 3.3779 4.7809 4.7809 5.6370 5.6370 6.4062 6.4062 6.9056 6.9056 7.0416 7.0416 7.4403 7.4403 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 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 = 0.0000 0.0000 0.7958 ( 8060 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8596 -10.8596 -10.8530 -10.8530 -10.7247 -10.7247 -10.7066 -10.7066 -10.6080 -10.6080 -10.5958 -10.5958 -10.5420 -10.5420 -10.5302 -10.5302 -10.4243 -10.4243 -10.4166 -10.4166 -10.3746 -10.3746 -10.3558 -10.3558 -6.3965 -6.3965 -5.3302 -5.3302 -5.0758 -5.0758 -4.8881 -4.8881 -4.4092 -4.4092 -4.3731 -4.3731 -3.9496 -3.9496 0.5519 0.5519 2.0713 2.0713 2.5601 2.5601 2.8726 2.8726 2.9326 2.9326 3.3835 3.3835 5.0219 5.0219 5.5247 5.5247 6.2942 6.2943 6.4790 6.4790 6.8395 6.8395 7.4260 7.4260 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 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 = 0.0000 0.3549-0.1800 ( 8027 PWs) bands (ev): -27.1402 -27.1402 -27.1382 -27.1382 -26.9879 -26.9879 -26.9769 -26.9769 -10.8597 -10.8597 -10.8468 -10.8468 -10.7142 -10.7142 -10.6678 -10.6678 -10.6056 -10.6056 -10.5896 -10.5896 -10.5488 -10.5488 -10.5418 -10.5418 -10.4281 -10.4281 -10.4194 -10.4194 -10.3756 -10.3756 -10.3612 -10.3612 -6.4275 -6.4275 -5.3609 -5.3609 -5.0757 -5.0757 -4.8945 -4.8945 -4.4085 -4.4085 -4.3737 -4.3737 -3.9927 -3.9927 0.4245 0.4245 2.3966 2.3966 2.5586 2.5586 2.8849 2.8849 3.1263 3.1263 3.3779 3.3779 4.7809 4.7809 5.6370 5.6370 6.4062 6.4062 6.9056 6.9056 7.0416 7.0416 7.4403 7.4403 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 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 = 0.0000 0.3549 0.2179 ( 8022 PWs) bands (ev): -27.1402 -27.1402 -27.1382 -27.1382 -26.9878 -26.9878 -26.9769 -26.9769 -10.8604 -10.8604 -10.8460 -10.8460 -10.7140 -10.7140 -10.6681 -10.6681 -10.6055 -10.6055 -10.5898 -10.5898 -10.5478 -10.5478 -10.5426 -10.5426 -10.4291 -10.4291 -10.4193 -10.4193 -10.3756 -10.3756 -10.3606 -10.3606 -6.4244 -6.4244 -5.3687 -5.3687 -5.0757 -5.0757 -4.8937 -4.8937 -4.4085 -4.4085 -4.3737 -4.3737 -3.9880 -3.9880 0.4350 0.4350 2.3426 2.3426 2.5867 2.5867 2.8780 2.8780 3.0958 3.0958 3.3924 3.3924 4.8703 4.8703 5.7006 5.7006 6.2955 6.2955 6.7269 6.7269 7.2444 7.2444 7.4376 7.4376 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 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 = 0.0000 0.3549 0.6158 ( 8045 PWs) bands (ev): -27.1393 -27.1393 -27.1380 -27.1380 -26.9864 -26.9864 -26.9793 -26.9793 -10.8604 -10.8604 -10.8507 -10.8507 -10.7240 -10.7240 -10.6990 -10.6990 -10.6153 -10.6153 -10.5821 -10.5821 -10.5554 -10.5554 -10.5219 -10.5219 -10.4376 -10.4376 -10.4062 -10.4062 -10.3723 -10.3723 -10.3600 -10.3600 -6.3986 -6.3986 -5.3460 -5.3460 -5.0757 -5.0757 -4.8883 -4.8883 -4.4090 -4.4090 -4.3733 -4.3733 -3.9523 -3.9523 0.5425 0.5425 2.1709 2.1709 2.5532 2.5532 2.8096 2.8096 2.9218 2.9218 3.3264 3.3264 5.2801 5.2801 5.6246 5.6246 5.8423 5.8423 6.5790 6.5790 7.4182 7.4183 7.6589 7.6589 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 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 = 0.0000 0.3549-0.9759 ( 8057 PWs) bands (ev): -27.1385 -27.1385 -27.1380 -27.1380 -26.9845 -26.9845 -26.9818 -26.9818 -10.8616 -10.8616 -10.8528 -10.8528 -10.7280 -10.7280 -10.7173 -10.7173 -10.6232 -10.6232 -10.5783 -10.5783 -10.5567 -10.5567 -10.5120 -10.5120 -10.4439 -10.4439 -10.3937 -10.3937 -10.3751 -10.3751 -10.3583 -10.3583 -6.3866 -6.3866 -5.3243 -5.3243 -5.0759 -5.0759 -4.8860 -4.8860 -4.4094 -4.4094 -4.3731 -4.3731 -3.9349 -3.9349 0.6069 0.6069 2.1620 2.1620 2.5044 2.5044 2.7119 2.7119 2.9323 2.9323 3.2292 3.2292 5.0643 5.0643 5.6109 5.6109 6.0465 6.0465 6.2965 6.2965 7.2547 7.2547 7.5080 7.5080 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 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 = 0.0000 0.3549-0.5779 ( 8023 PWs) bands (ev): -27.1393 -27.1393 -27.1379 -27.1379 -26.9864 -26.9864 -26.9793 -26.9793 -10.8605 -10.8605 -10.8509 -10.8509 -10.7247 -10.7247 -10.6980 -10.6980 -10.6143 -10.6143 -10.5826 -10.5826 -10.5553 -10.5553 -10.5227 -10.5227 -10.4373 -10.4373 -10.4057 -10.4057 -10.3727 -10.3727 -10.3601 -10.3601 -6.4036 -6.4036 -5.3334 -5.3334 -5.0757 -5.0757 -4.8895 -4.8895 -4.4090 -4.4090 -4.3732 -4.3732 -3.9601 -3.9601 0.5285 0.5285 2.2044 2.2044 2.5121 2.5121 2.8113 2.8113 3.0106 3.0106 3.3173 3.3173 5.2406 5.2406 5.4430 5.4430 5.8408 5.8408 6.8353 6.8353 7.1398 7.1398 7.8017 7.8019 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 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 = 0.0000 0.7098-0.3600 ( 8060 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8596 -10.8596 -10.8530 -10.8530 -10.7247 -10.7247 -10.7066 -10.7066 -10.6080 -10.6080 -10.5958 -10.5958 -10.5420 -10.5420 -10.5302 -10.5302 -10.4243 -10.4243 -10.4166 -10.4166 -10.3746 -10.3746 -10.3558 -10.3558 -6.3965 -6.3965 -5.3302 -5.3302 -5.0758 -5.0758 -4.8881 -4.8881 -4.4092 -4.4092 -4.3731 -4.3731 -3.9496 -3.9496 0.5519 0.5519 2.0713 2.0713 2.5601 2.5601 2.8726 2.8726 2.9326 2.9326 3.3835 3.3835 5.0219 5.0219 5.5247 5.5247 6.2942 6.2943 6.4790 6.4790 6.8395 6.8395 7.4260 7.4260 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 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 = 0.0000 0.7098 0.0379 ( 8045 PWs) bands (ev): -27.1393 -27.1393 -27.1380 -27.1380 -26.9864 -26.9864 -26.9793 -26.9793 -10.8604 -10.8604 -10.8507 -10.8507 -10.7240 -10.7240 -10.6990 -10.6990 -10.6153 -10.6153 -10.5821 -10.5821 -10.5554 -10.5554 -10.5219 -10.5219 -10.4376 -10.4376 -10.4062 -10.4062 -10.3723 -10.3723 -10.3600 -10.3600 -6.3986 -6.3986 -5.3460 -5.3460 -5.0757 -5.0757 -4.8883 -4.8883 -4.4090 -4.4090 -4.3733 -4.3733 -3.9523 -3.9523 0.5425 0.5425 2.1709 2.1709 2.5532 2.5532 2.8096 2.8096 2.9218 2.9218 3.3264 3.3264 5.2801 5.2801 5.6246 5.6246 5.8423 5.8423 6.5790 6.5790 7.4182 7.4183 7.6589 7.6589 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 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 = 0.0000 0.7098 0.4358 ( 8041 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8602 -10.8602 -10.8517 -10.8517 -10.7250 -10.7250 -10.7081 -10.7081 -10.6055 -10.6055 -10.5973 -10.5973 -10.5462 -10.5462 -10.5249 -10.5249 -10.4267 -10.4267 -10.4167 -10.4167 -10.3741 -10.3741 -10.3548 -10.3548 -6.3892 -6.3892 -5.3488 -5.3488 -5.0758 -5.0758 -4.8863 -4.8863 -4.4092 -4.4092 -4.3731 -4.3731 -3.9383 -3.9383 0.5909 0.5909 2.0422 2.0422 2.5352 2.5352 2.7553 2.7553 2.9101 2.9101 3.4336 3.4336 5.2680 5.2680 5.6486 5.6486 6.0706 6.0706 6.4414 6.4414 7.0096 7.0096 7.2061 7.2061 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 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 = 0.0000 0.7098-1.1559 ( 8049 PWs) bands (ev): -27.1385 -27.1385 -27.1381 -27.1381 -26.9845 -26.9845 -26.9818 -26.9818 -10.8606 -10.8606 -10.8533 -10.8533 -10.7283 -10.7283 -10.7178 -10.7178 -10.6232 -10.6232 -10.5789 -10.5789 -10.5567 -10.5567 -10.5104 -10.5104 -10.4443 -10.4443 -10.3946 -10.3946 -10.3749 -10.3749 -10.3577 -10.3577 -6.3821 -6.3821 -5.3357 -5.3357 -5.0759 -5.0759 -4.8849 -4.8849 -4.4093 -4.4093 -4.3731 -4.3731 -3.9278 -3.9278 0.6306 0.6306 2.1375 2.1375 2.5375 2.5375 2.6666 2.6666 2.8265 2.8265 3.2849 3.2849 5.2887 5.2887 5.5134 5.5134 5.9277 5.9277 6.4252 6.4252 7.3292 7.3292 7.4199 7.4199 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 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 = 0.0000 0.7098-0.7579 ( 8057 PWs) bands (ev): -27.1385 -27.1385 -27.1380 -27.1380 -26.9845 -26.9845 -26.9818 -26.9818 -10.8616 -10.8616 -10.8528 -10.8528 -10.7280 -10.7280 -10.7173 -10.7173 -10.6232 -10.6232 -10.5783 -10.5783 -10.5567 -10.5567 -10.5120 -10.5120 -10.4439 -10.4439 -10.3937 -10.3937 -10.3751 -10.3751 -10.3583 -10.3583 -6.3866 -6.3866 -5.3243 -5.3243 -5.0759 -5.0759 -4.8860 -4.8860 -4.4094 -4.4094 -4.3731 -4.3731 -3.9349 -3.9349 0.6069 0.6069 2.1620 2.1620 2.5044 2.5044 2.7119 2.7119 2.9323 2.9323 3.2292 3.2292 5.0643 5.0643 5.6109 5.6109 6.0465 6.0465 6.2965 6.2965 7.2547 7.2547 7.5079 7.5079 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 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 = 0.2000-0.2932-0.1800 ( 8027 PWs) bands (ev): -27.1402 -27.1402 -27.1382 -27.1382 -26.9879 -26.9879 -26.9769 -26.9769 -10.8597 -10.8597 -10.8468 -10.8468 -10.7142 -10.7142 -10.6678 -10.6678 -10.6056 -10.6056 -10.5896 -10.5896 -10.5488 -10.5488 -10.5418 -10.5418 -10.4281 -10.4281 -10.4194 -10.4194 -10.3756 -10.3756 -10.3612 -10.3612 -6.4275 -6.4275 -5.3609 -5.3609 -5.0757 -5.0757 -4.8945 -4.8945 -4.4085 -4.4085 -4.3737 -4.3737 -3.9927 -3.9927 0.4245 0.4245 2.3966 2.3966 2.5586 2.5586 2.8849 2.8849 3.1263 3.1263 3.3779 3.3779 4.7809 4.7809 5.6370 5.6370 6.4062 6.4062 6.9056 6.9056 7.0416 7.0416 7.4403 7.4403 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 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 = 0.2000-0.2932 0.2179 ( 8022 PWs) bands (ev): -27.1402 -27.1402 -27.1382 -27.1382 -26.9878 -26.9878 -26.9769 -26.9769 -10.8604 -10.8604 -10.8460 -10.8460 -10.7140 -10.7140 -10.6681 -10.6681 -10.6055 -10.6055 -10.5898 -10.5898 -10.5478 -10.5478 -10.5426 -10.5426 -10.4291 -10.4291 -10.4193 -10.4193 -10.3756 -10.3756 -10.3606 -10.3606 -6.4244 -6.4244 -5.3687 -5.3687 -5.0757 -5.0757 -4.8937 -4.8937 -4.4085 -4.4085 -4.3737 -4.3737 -3.9880 -3.9880 0.4350 0.4350 2.3426 2.3426 2.5867 2.5867 2.8780 2.8780 3.0958 3.0958 3.3924 3.3924 4.8703 4.8703 5.7006 5.7006 6.2955 6.2955 6.7269 6.7269 7.2444 7.2444 7.4376 7.4376 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 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 = 0.2000-0.2932 0.6158 ( 8045 PWs) bands (ev): -27.1393 -27.1393 -27.1380 -27.1380 -26.9864 -26.9864 -26.9793 -26.9793 -10.8604 -10.8604 -10.8507 -10.8507 -10.7240 -10.7240 -10.6990 -10.6990 -10.6153 -10.6153 -10.5821 -10.5821 -10.5554 -10.5554 -10.5219 -10.5219 -10.4376 -10.4376 -10.4062 -10.4062 -10.3723 -10.3723 -10.3600 -10.3600 -6.3986 -6.3986 -5.3460 -5.3460 -5.0757 -5.0757 -4.8883 -4.8883 -4.4090 -4.4090 -4.3733 -4.3733 -3.9523 -3.9523 0.5425 0.5425 2.1709 2.1709 2.5532 2.5532 2.8096 2.8096 2.9218 2.9218 3.3264 3.3264 5.2801 5.2801 5.6246 5.6246 5.8423 5.8423 6.5790 6.5790 7.4182 7.4183 7.6589 7.6589 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 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 = 0.2000-0.2932-0.9759 ( 8057 PWs) bands (ev): -27.1385 -27.1385 -27.1380 -27.1380 -26.9845 -26.9845 -26.9818 -26.9818 -10.8616 -10.8616 -10.8528 -10.8528 -10.7280 -10.7280 -10.7173 -10.7173 -10.6232 -10.6232 -10.5783 -10.5783 -10.5567 -10.5567 -10.5120 -10.5120 -10.4439 -10.4439 -10.3937 -10.3937 -10.3751 -10.3751 -10.3583 -10.3583 -6.3866 -6.3866 -5.3243 -5.3243 -5.0759 -5.0759 -4.8860 -4.8860 -4.4094 -4.4094 -4.3731 -4.3731 -3.9349 -3.9349 0.6069 0.6069 2.1620 2.1620 2.5044 2.5044 2.7119 2.7119 2.9323 2.9323 3.2292 3.2292 5.0643 5.0643 5.6109 5.6109 6.0465 6.0465 6.2965 6.2965 7.2547 7.2547 7.5080 7.5080 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 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 = 0.2000-0.2932-0.5779 ( 8023 PWs) bands (ev): -27.1393 -27.1393 -27.1379 -27.1379 -26.9864 -26.9864 -26.9793 -26.9793 -10.8605 -10.8605 -10.8509 -10.8509 -10.7247 -10.7247 -10.6980 -10.6980 -10.6143 -10.6143 -10.5826 -10.5826 -10.5553 -10.5553 -10.5227 -10.5227 -10.4373 -10.4373 -10.4057 -10.4057 -10.3727 -10.3727 -10.3601 -10.3601 -6.4036 -6.4036 -5.3334 -5.3334 -5.0757 -5.0757 -4.8895 -4.8895 -4.4090 -4.4090 -4.3732 -4.3732 -3.9601 -3.9601 0.5285 0.5285 2.2044 2.2044 2.5121 2.5121 2.8113 2.8113 3.0106 3.0106 3.3173 3.3173 5.2406 5.2406 5.4430 5.4430 5.8408 5.8408 6.8353 6.8353 7.1398 7.1398 7.8017 7.8018 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 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 = 0.2000 0.0617-0.3600 ( 8022 PWs) bands (ev): -27.1402 -27.1402 -27.1382 -27.1382 -26.9878 -26.9878 -26.9769 -26.9769 -10.8604 -10.8604 -10.8460 -10.8460 -10.7140 -10.7140 -10.6681 -10.6681 -10.6055 -10.6055 -10.5898 -10.5898 -10.5478 -10.5478 -10.5426 -10.5426 -10.4291 -10.4291 -10.4193 -10.4193 -10.3756 -10.3756 -10.3606 -10.3606 -6.4244 -6.4244 -5.3687 -5.3687 -5.0757 -5.0757 -4.8937 -4.8937 -4.4085 -4.4085 -4.3737 -4.3737 -3.9880 -3.9880 0.4350 0.4350 2.3426 2.3426 2.5867 2.5867 2.8780 2.8780 3.0958 3.0958 3.3924 3.3924 4.8703 4.8703 5.7006 5.7006 6.2955 6.2955 6.7269 6.7269 7.2444 7.2444 7.4376 7.4376 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 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 = 0.2000 0.0617 0.0379 ( 8048 PWs) bands (ev): -27.1408 -27.1408 -27.1385 -27.1385 -26.9887 -26.9887 -26.9755 -26.9755 -10.8604 -10.8604 -10.8428 -10.8428 -10.7001 -10.7001 -10.6480 -10.6480 -10.6020 -10.6020 -10.5886 -10.5886 -10.5594 -10.5594 -10.5448 -10.5448 -10.4373 -10.4373 -10.4109 -10.4109 -10.3866 -10.3866 -10.3575 -10.3575 -6.4374 -6.4374 -5.4045 -5.4045 -5.0758 -5.0758 -4.8961 -4.8961 -4.4082 -4.4082 -4.3741 -4.3741 -4.0040 -4.0040 0.3794 0.3794 2.3602 2.3602 2.7811 2.7811 2.9245 2.9245 3.2612 3.2612 3.4082 3.4082 4.4062 4.4062 6.1255 6.1255 6.4240 6.4240 6.5406 6.5406 7.1321 7.1322 7.4820 7.4820 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 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 = 0.2000 0.0617 0.4358 ( 8035 PWs) bands (ev): -27.1402 -27.1402 -27.1382 -27.1382 -26.9879 -26.9879 -26.9769 -26.9769 -10.8599 -10.8599 -10.8464 -10.8464 -10.7123 -10.7123 -10.6701 -10.6701 -10.6079 -10.6079 -10.5871 -10.5871 -10.5508 -10.5508 -10.5398 -10.5398 -10.4277 -10.4277 -10.4204 -10.4204 -10.3753 -10.3753 -10.3613 -10.3613 -6.4155 -6.4155 -5.3901 -5.3901 -5.0757 -5.0757 -4.8915 -4.8915 -4.4086 -4.4086 -4.3737 -4.3737 -3.9752 -3.9752 0.4545 0.4545 2.2657 2.2657 2.5847 2.5847 2.9012 2.9012 3.0852 3.0852 3.3547 3.3547 5.0979 5.0979 5.6822 5.6822 6.4459 6.4459 6.6526 6.6526 6.8628 6.8628 7.3976 7.3976 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 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 = 0.2000 0.0617-1.1559 ( 8056 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9800 -26.9800 -10.8588 -10.8588 -10.8534 -10.8534 -10.7236 -10.7236 -10.7085 -10.7085 -10.6094 -10.6094 -10.5942 -10.5942 -10.5445 -10.5445 -10.5273 -10.5273 -10.4251 -10.4251 -10.4165 -10.4165 -10.3746 -10.3746 -10.3554 -10.3554 -6.3905 -6.3905 -5.3454 -5.3454 -5.0758 -5.0758 -4.8866 -4.8866 -4.4092 -4.4092 -4.3731 -4.3731 -3.9403 -3.9403 0.5694 0.5694 2.1210 2.1210 2.4104 2.4104 2.8856 2.8856 2.9359 2.9359 3.3877 3.3877 5.0420 5.0420 5.8306 5.8306 6.1719 6.1719 6.2525 6.2525 7.0651 7.0651 7.4097 7.4097 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 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 = 0.2000 0.0617-0.7579 ( 8046 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8604 -10.8604 -10.8520 -10.8520 -10.7256 -10.7256 -10.7063 -10.7063 -10.6051 -10.6051 -10.5983 -10.5983 -10.5434 -10.5434 -10.5284 -10.5284 -10.4253 -10.4253 -10.4167 -10.4167 -10.3743 -10.3743 -10.3554 -10.3554 -6.3958 -6.3958 -5.3323 -5.3323 -5.0758 -5.0758 -4.8879 -4.8879 -4.4092 -4.4092 -4.3731 -4.3731 -3.9485 -3.9485 0.5636 0.5636 2.0877 2.0877 2.4637 2.4637 2.8970 2.8970 2.9330 2.9330 3.4129 3.4129 5.0723 5.0723 5.5757 5.5757 6.1744 6.1744 6.4637 6.4637 6.8199 6.8199 7.5759 7.5759 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 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 = 0.2000 0.4166-0.5400 ( 8045 PWs) bands (ev): -27.1393 -27.1393 -27.1380 -27.1380 -26.9864 -26.9864 -26.9793 -26.9793 -10.8604 -10.8604 -10.8507 -10.8507 -10.7240 -10.7240 -10.6990 -10.6990 -10.6153 -10.6153 -10.5821 -10.5821 -10.5554 -10.5554 -10.5219 -10.5219 -10.4376 -10.4376 -10.4062 -10.4062 -10.3723 -10.3723 -10.3600 -10.3600 -6.3986 -6.3986 -5.3460 -5.3460 -5.0757 -5.0757 -4.8883 -4.8883 -4.4090 -4.4090 -4.3733 -4.3733 -3.9523 -3.9523 0.5425 0.5425 2.1709 2.1709 2.5532 2.5532 2.8096 2.8096 2.9218 2.9218 3.3264 3.3264 5.2801 5.2801 5.6246 5.6246 5.8423 5.8423 6.5790 6.5790 7.4182 7.4182 7.6589 7.6589 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 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 = 0.2000 0.4166-0.1421 ( 8035 PWs) bands (ev): -27.1402 -27.1402 -27.1382 -27.1382 -26.9879 -26.9879 -26.9769 -26.9769 -10.8599 -10.8599 -10.8464 -10.8464 -10.7123 -10.7123 -10.6701 -10.6701 -10.6079 -10.6079 -10.5871 -10.5871 -10.5508 -10.5508 -10.5398 -10.5398 -10.4277 -10.4277 -10.4204 -10.4204 -10.3753 -10.3753 -10.3613 -10.3613 -6.4155 -6.4155 -5.3901 -5.3901 -5.0757 -5.0757 -4.8915 -4.8915 -4.4086 -4.4086 -4.3737 -4.3737 -3.9752 -3.9752 0.4545 0.4545 2.2657 2.2657 2.5847 2.5847 2.9012 2.9012 3.0852 3.0852 3.3547 3.3547 5.0979 5.0979 5.6822 5.6822 6.4459 6.4459 6.6526 6.6526 6.8628 6.8628 7.3976 7.3976 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 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 = 0.2000 0.4166 0.2558 ( 8040 PWs) bands (ev): -27.1401 -27.1401 -27.1383 -27.1383 -26.9879 -26.9879 -26.9769 -26.9769 -10.8610 -10.8610 -10.8452 -10.8452 -10.7119 -10.7119 -10.6707 -10.6707 -10.6077 -10.6077 -10.5874 -10.5874 -10.5496 -10.5496 -10.5406 -10.5406 -10.4294 -10.4294 -10.4201 -10.4201 -10.3753 -10.3753 -10.3603 -10.3603 -6.4101 -6.4101 -5.4027 -5.4027 -5.0757 -5.0757 -4.8904 -4.8904 -4.4086 -4.4086 -4.3737 -4.3737 -3.9678 -3.9678 0.4729 0.4729 2.1991 2.1991 2.6120 2.6120 2.8902 2.8902 3.0387 3.0387 3.3811 3.3811 5.2753 5.2753 5.7744 5.7744 6.2663 6.2663 6.5908 6.5908 6.8232 6.8232 7.3247 7.3247 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 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 = 0.2000 0.4166-1.3359 ( 8054 PWs) bands (ev): -27.1392 -27.1392 -27.1380 -27.1380 -26.9865 -26.9865 -26.9793 -26.9793 -10.8603 -10.8603 -10.8504 -10.8504 -10.7229 -10.7229 -10.7008 -10.7008 -10.6168 -10.6168 -10.5817 -10.5817 -10.5552 -10.5552 -10.5208 -10.5208 -10.4380 -10.4380 -10.4069 -10.4069 -10.3717 -10.3717 -10.3599 -10.3599 -6.3904 -6.3904 -5.3661 -5.3661 -5.0757 -5.0757 -4.8865 -4.8865 -4.4090 -4.4090 -4.3733 -4.3733 -3.9400 -3.9400 0.5653 0.5653 2.2084 2.2084 2.4154 2.4154 2.7910 2.7910 2.9423 2.9423 3.3261 3.3261 5.2985 5.2985 5.8240 5.8240 6.0361 6.0361 6.4510 6.4510 7.0767 7.0767 7.4250 7.4250 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 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 = 0.2000 0.4166-0.9380 ( 8059 PWs) bands (ev): -27.1385 -27.1385 -27.1381 -27.1381 -26.9845 -26.9845 -26.9818 -26.9818 -10.8610 -10.8610 -10.8531 -10.8531 -10.7282 -10.7282 -10.7176 -10.7176 -10.6232 -10.6232 -10.5788 -10.5788 -10.5566 -10.5566 -10.5110 -10.5110 -10.4442 -10.4442 -10.3943 -10.3943 -10.3750 -10.3750 -10.3579 -10.3579 -6.3838 -6.3838 -5.3313 -5.3313 -5.0759 -5.0759 -4.8853 -4.8853 -4.4094 -4.4094 -4.3731 -4.3731 -3.9305 -3.9305 0.6210 0.6210 2.1910 2.1910 2.4261 2.4261 2.6832 2.6832 2.9409 2.9409 3.2492 3.2492 5.1728 5.1728 5.5507 5.5507 6.0276 6.0276 6.3450 6.3450 7.2220 7.2220 7.5747 7.5747 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 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 = 0.2000-1.0029 0.1800 ( 8057 PWs) bands (ev): -27.1385 -27.1385 -27.1380 -27.1380 -26.9845 -26.9845 -26.9818 -26.9818 -10.8616 -10.8616 -10.8528 -10.8528 -10.7280 -10.7280 -10.7173 -10.7173 -10.6232 -10.6232 -10.5783 -10.5783 -10.5567 -10.5567 -10.5120 -10.5120 -10.4439 -10.4439 -10.3937 -10.3937 -10.3751 -10.3751 -10.3583 -10.3583 -6.3866 -6.3866 -5.3243 -5.3243 -5.0759 -5.0759 -4.8860 -4.8860 -4.4094 -4.4094 -4.3731 -4.3731 -3.9349 -3.9349 0.6069 0.6069 2.1620 2.1620 2.5044 2.5044 2.7119 2.7119 2.9323 2.9323 3.2292 3.2292 5.0643 5.0643 5.6109 5.6109 6.0465 6.0465 6.2965 6.2965 7.2547 7.2547 7.5079 7.5079 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 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 = 0.2000-1.0029 0.5779 ( 8056 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9800 -26.9800 -10.8588 -10.8588 -10.8534 -10.8534 -10.7236 -10.7236 -10.7085 -10.7085 -10.6094 -10.6094 -10.5942 -10.5942 -10.5445 -10.5445 -10.5273 -10.5273 -10.4251 -10.4251 -10.4165 -10.4165 -10.3746 -10.3746 -10.3554 -10.3554 -6.3905 -6.3905 -5.3454 -5.3454 -5.0758 -5.0758 -4.8866 -4.8866 -4.4092 -4.4092 -4.3731 -4.3731 -3.9403 -3.9403 0.5694 0.5694 2.1210 2.1210 2.4104 2.4104 2.8856 2.8856 2.9359 2.9359 3.3877 3.3877 5.0420 5.0420 5.8306 5.8306 6.1719 6.1719 6.2525 6.2525 7.0651 7.0651 7.4097 7.4097 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 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 = 0.2000-1.0029 0.9759 ( 8054 PWs) bands (ev): -27.1392 -27.1392 -27.1380 -27.1380 -26.9865 -26.9865 -26.9793 -26.9793 -10.8603 -10.8603 -10.8504 -10.8504 -10.7229 -10.7229 -10.7008 -10.7008 -10.6168 -10.6168 -10.5817 -10.5817 -10.5552 -10.5552 -10.5208 -10.5208 -10.4380 -10.4380 -10.4069 -10.4069 -10.3717 -10.3717 -10.3599 -10.3599 -6.3904 -6.3904 -5.3661 -5.3661 -5.0757 -5.0757 -4.8865 -4.8865 -4.4090 -4.4090 -4.3733 -4.3733 -3.9400 -3.9400 0.5653 0.5653 2.2084 2.2084 2.4154 2.4154 2.7910 2.7910 2.9423 2.9423 3.3261 3.3261 5.2985 5.2985 5.8240 5.8240 6.0361 6.0361 6.4510 6.4510 7.0767 7.0767 7.4250 7.4250 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 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 = 0.2000-1.0029-0.6158 ( 8050 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8593 -10.8593 -10.8524 -10.8524 -10.7237 -10.7237 -10.7095 -10.7095 -10.6082 -10.6082 -10.5949 -10.5949 -10.5466 -10.5466 -10.5245 -10.5245 -10.4266 -10.4266 -10.4166 -10.4166 -10.3743 -10.3743 -10.3548 -10.3548 -6.3859 -6.3859 -5.3568 -5.3568 -5.0758 -5.0758 -4.8856 -4.8856 -4.4092 -4.4092 -4.3731 -4.3731 -3.9334 -3.9334 0.5940 0.5940 2.1071 2.1071 2.3776 2.3776 2.8304 2.8304 2.9199 2.9199 3.4190 3.4190 5.1944 5.1944 5.8013 5.8013 6.1093 6.1093 6.4855 6.4855 6.8191 6.8191 7.2579 7.2579 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 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 = 0.2000-1.0029-0.2179 ( 8059 PWs) bands (ev): -27.1385 -27.1385 -27.1381 -27.1381 -26.9845 -26.9845 -26.9818 -26.9818 -10.8610 -10.8610 -10.8531 -10.8531 -10.7282 -10.7282 -10.7176 -10.7176 -10.6232 -10.6232 -10.5788 -10.5788 -10.5566 -10.5566 -10.5110 -10.5110 -10.4442 -10.4442 -10.3943 -10.3943 -10.3750 -10.3750 -10.3579 -10.3579 -6.3838 -6.3838 -5.3313 -5.3313 -5.0759 -5.0759 -4.8853 -4.8853 -4.4094 -4.4094 -4.3731 -4.3731 -3.9305 -3.9305 0.6210 0.6210 2.1910 2.1910 2.4261 2.4261 2.6832 2.6832 2.9409 2.9409 3.2492 3.2492 5.1728 5.1728 5.5507 5.5507 6.0276 6.0276 6.3450 6.3450 7.2220 7.2220 7.5747 7.5747 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 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 = 0.2000-0.6480-0.0000 ( 8023 PWs) bands (ev): -27.1393 -27.1393 -27.1379 -27.1379 -26.9864 -26.9864 -26.9793 -26.9793 -10.8605 -10.8605 -10.8509 -10.8509 -10.7247 -10.7247 -10.6980 -10.6980 -10.6143 -10.6143 -10.5826 -10.5826 -10.5553 -10.5553 -10.5227 -10.5227 -10.4373 -10.4373 -10.4057 -10.4057 -10.3727 -10.3727 -10.3601 -10.3601 -6.4036 -6.4036 -5.3334 -5.3334 -5.0757 -5.0757 -4.8895 -4.8895 -4.4090 -4.4090 -4.3732 -4.3732 -3.9601 -3.9601 0.5285 0.5285 2.2044 2.2044 2.5121 2.5121 2.8113 2.8113 3.0106 3.0106 3.3173 3.3173 5.2406 5.2406 5.4430 5.4430 5.8408 5.8408 6.8353 6.8353 7.1398 7.1398 7.8017 7.8019 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 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 = 0.2000-0.6480 0.3979 ( 8046 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8604 -10.8604 -10.8520 -10.8520 -10.7256 -10.7256 -10.7063 -10.7063 -10.6051 -10.6051 -10.5983 -10.5983 -10.5434 -10.5434 -10.5284 -10.5284 -10.4253 -10.4253 -10.4167 -10.4167 -10.3743 -10.3743 -10.3554 -10.3554 -6.3958 -6.3958 -5.3323 -5.3323 -5.0758 -5.0758 -4.8879 -4.8879 -4.4092 -4.4092 -4.3731 -4.3731 -3.9485 -3.9485 0.5636 0.5636 2.0877 2.0877 2.4637 2.4637 2.8970 2.8970 2.9330 2.9330 3.4129 3.4129 5.0723 5.0723 5.5757 5.5757 6.1744 6.1744 6.4637 6.4637 6.8199 6.8199 7.5759 7.5759 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 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 = 0.2000-0.6480 0.7958 ( 8059 PWs) bands (ev): -27.1385 -27.1385 -27.1381 -27.1381 -26.9845 -26.9845 -26.9818 -26.9818 -10.8610 -10.8610 -10.8531 -10.8531 -10.7282 -10.7282 -10.7176 -10.7176 -10.6232 -10.6232 -10.5788 -10.5788 -10.5566 -10.5566 -10.5110 -10.5110 -10.4442 -10.4442 -10.3943 -10.3943 -10.3750 -10.3750 -10.3579 -10.3579 -6.3838 -6.3838 -5.3313 -5.3313 -5.0759 -5.0759 -4.8853 -4.8853 -4.4094 -4.4094 -4.3731 -4.3731 -3.9305 -3.9305 0.6210 0.6210 2.1910 2.1910 2.4261 2.4261 2.6832 2.6832 2.9409 2.9409 3.2492 3.2492 5.1728 5.1728 5.5507 5.5507 6.0276 6.0276 6.3450 6.3450 7.2220 7.2220 7.5747 7.5747 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 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 = 0.2000-0.6480-0.7958 ( 8059 PWs) bands (ev): -27.1385 -27.1385 -27.1381 -27.1381 -26.9845 -26.9845 -26.9818 -26.9818 -10.8610 -10.8610 -10.8531 -10.8531 -10.7282 -10.7282 -10.7176 -10.7176 -10.6232 -10.6232 -10.5788 -10.5788 -10.5566 -10.5566 -10.5110 -10.5110 -10.4442 -10.4442 -10.3943 -10.3943 -10.3750 -10.3750 -10.3579 -10.3579 -6.3838 -6.3838 -5.3313 -5.3313 -5.0759 -5.0759 -4.8853 -4.8853 -4.4094 -4.4094 -4.3731 -4.3731 -3.9305 -3.9305 0.6210 0.6210 2.1910 2.1910 2.4261 2.4261 2.6832 2.6832 2.9409 2.9409 3.2492 3.2492 5.1728 5.1728 5.5507 5.5507 6.0276 6.0276 6.3450 6.3450 7.2220 7.2220 7.5747 7.5747 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 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 = 0.2000-0.6480-0.3979 ( 8046 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8604 -10.8604 -10.8520 -10.8520 -10.7256 -10.7256 -10.7063 -10.7063 -10.6051 -10.6051 -10.5983 -10.5983 -10.5434 -10.5434 -10.5284 -10.5284 -10.4253 -10.4253 -10.4167 -10.4167 -10.3743 -10.3743 -10.3554 -10.3554 -6.3958 -6.3958 -5.3323 -5.3323 -5.0758 -5.0758 -4.8879 -4.8879 -4.4092 -4.4092 -4.3731 -4.3731 -3.9485 -3.9485 0.5636 0.5636 2.0877 2.0877 2.4637 2.4637 2.8970 2.8970 2.9330 2.9330 3.4129 3.4129 5.0723 5.0723 5.5757 5.5757 6.1744 6.1744 6.4637 6.4638 6.8199 6.8199 7.5759 7.5759 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 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 = 0.4000-0.5863-0.3600 ( 8060 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8596 -10.8596 -10.8530 -10.8530 -10.7247 -10.7247 -10.7066 -10.7066 -10.6080 -10.6080 -10.5958 -10.5958 -10.5420 -10.5420 -10.5302 -10.5302 -10.4243 -10.4243 -10.4166 -10.4166 -10.3746 -10.3746 -10.3558 -10.3558 -6.3965 -6.3965 -5.3302 -5.3302 -5.0758 -5.0758 -4.8881 -4.8881 -4.4092 -4.4092 -4.3731 -4.3731 -3.9496 -3.9496 0.5519 0.5519 2.0713 2.0713 2.5601 2.5601 2.8726 2.8726 2.9326 2.9326 3.3835 3.3835 5.0219 5.0219 5.5247 5.5247 6.2942 6.2943 6.4790 6.4790 6.8395 6.8395 7.4260 7.4260 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 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 = 0.4000-0.5863 0.0379 ( 8045 PWs) bands (ev): -27.1393 -27.1393 -27.1380 -27.1380 -26.9864 -26.9864 -26.9793 -26.9793 -10.8604 -10.8604 -10.8507 -10.8507 -10.7240 -10.7240 -10.6990 -10.6990 -10.6153 -10.6153 -10.5821 -10.5821 -10.5554 -10.5554 -10.5219 -10.5219 -10.4376 -10.4376 -10.4062 -10.4062 -10.3723 -10.3723 -10.3600 -10.3600 -6.3986 -6.3986 -5.3460 -5.3460 -5.0757 -5.0757 -4.8883 -4.8883 -4.4090 -4.4090 -4.3733 -4.3733 -3.9523 -3.9523 0.5425 0.5425 2.1709 2.1709 2.5532 2.5532 2.8096 2.8096 2.9218 2.9218 3.3264 3.3264 5.2801 5.2801 5.6246 5.6246 5.8423 5.8423 6.5790 6.5790 7.4182 7.4183 7.6589 7.6589 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 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 = 0.4000-0.5863 0.4358 ( 8041 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8602 -10.8602 -10.8517 -10.8517 -10.7250 -10.7250 -10.7081 -10.7081 -10.6055 -10.6055 -10.5973 -10.5973 -10.5462 -10.5462 -10.5249 -10.5249 -10.4267 -10.4267 -10.4167 -10.4167 -10.3741 -10.3741 -10.3548 -10.3548 -6.3892 -6.3892 -5.3488 -5.3488 -5.0758 -5.0758 -4.8863 -4.8863 -4.4092 -4.4092 -4.3731 -4.3731 -3.9383 -3.9383 0.5909 0.5909 2.0422 2.0422 2.5352 2.5352 2.7553 2.7553 2.9101 2.9101 3.4336 3.4336 5.2680 5.2680 5.6486 5.6486 6.0706 6.0706 6.4414 6.4414 7.0096 7.0096 7.2061 7.2061 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 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 = 0.4000-0.5863-1.1559 ( 8049 PWs) bands (ev): -27.1385 -27.1385 -27.1381 -27.1381 -26.9845 -26.9845 -26.9818 -26.9818 -10.8606 -10.8606 -10.8533 -10.8533 -10.7283 -10.7283 -10.7178 -10.7178 -10.6232 -10.6232 -10.5789 -10.5789 -10.5567 -10.5567 -10.5104 -10.5104 -10.4443 -10.4443 -10.3946 -10.3946 -10.3749 -10.3749 -10.3577 -10.3577 -6.3821 -6.3821 -5.3357 -5.3357 -5.0759 -5.0759 -4.8849 -4.8849 -4.4093 -4.4093 -4.3731 -4.3731 -3.9278 -3.9278 0.6306 0.6306 2.1375 2.1375 2.5375 2.5375 2.6666 2.6666 2.8265 2.8265 3.2849 3.2849 5.2887 5.2887 5.5134 5.5134 5.9277 5.9277 6.4252 6.4252 7.3292 7.3292 7.4199 7.4199 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 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 = 0.4000-0.5863-0.7579 ( 8057 PWs) bands (ev): -27.1385 -27.1385 -27.1380 -27.1380 -26.9845 -26.9845 -26.9818 -26.9818 -10.8616 -10.8616 -10.8528 -10.8528 -10.7280 -10.7280 -10.7173 -10.7173 -10.6232 -10.6232 -10.5783 -10.5783 -10.5567 -10.5567 -10.5120 -10.5120 -10.4439 -10.4439 -10.3937 -10.3937 -10.3751 -10.3751 -10.3583 -10.3583 -6.3866 -6.3866 -5.3243 -5.3243 -5.0759 -5.0759 -4.8860 -4.8860 -4.4094 -4.4094 -4.3731 -4.3731 -3.9349 -3.9349 0.6069 0.6069 2.1620 2.1620 2.5044 2.5044 2.7119 2.7119 2.9323 2.9323 3.2292 3.2292 5.0643 5.0643 5.6109 5.6109 6.0465 6.0465 6.2965 6.2965 7.2547 7.2547 7.5079 7.5079 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 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 = 0.4000-0.2314-0.5400 ( 8045 PWs) bands (ev): -27.1393 -27.1393 -27.1380 -27.1380 -26.9864 -26.9864 -26.9793 -26.9793 -10.8604 -10.8604 -10.8507 -10.8507 -10.7240 -10.7240 -10.6990 -10.6990 -10.6153 -10.6153 -10.5821 -10.5821 -10.5554 -10.5554 -10.5219 -10.5219 -10.4376 -10.4376 -10.4062 -10.4062 -10.3723 -10.3723 -10.3600 -10.3600 -6.3986 -6.3986 -5.3460 -5.3460 -5.0757 -5.0757 -4.8883 -4.8883 -4.4090 -4.4090 -4.3733 -4.3733 -3.9523 -3.9523 0.5425 0.5425 2.1709 2.1709 2.5532 2.5532 2.8096 2.8096 2.9218 2.9218 3.3264 3.3264 5.2801 5.2801 5.6246 5.6246 5.8423 5.8423 6.5790 6.5790 7.4182 7.4183 7.6589 7.6589 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 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 = 0.4000-0.2314-0.1421 ( 8035 PWs) bands (ev): -27.1402 -27.1402 -27.1382 -27.1382 -26.9879 -26.9879 -26.9769 -26.9769 -10.8599 -10.8599 -10.8464 -10.8464 -10.7123 -10.7123 -10.6701 -10.6701 -10.6079 -10.6079 -10.5871 -10.5871 -10.5508 -10.5508 -10.5398 -10.5398 -10.4277 -10.4277 -10.4204 -10.4204 -10.3753 -10.3753 -10.3613 -10.3613 -6.4155 -6.4155 -5.3901 -5.3901 -5.0757 -5.0757 -4.8915 -4.8915 -4.4086 -4.4086 -4.3737 -4.3737 -3.9752 -3.9752 0.4545 0.4545 2.2657 2.2657 2.5847 2.5847 2.9012 2.9012 3.0852 3.0852 3.3547 3.3547 5.0979 5.0979 5.6822 5.6822 6.4459 6.4459 6.6526 6.6526 6.8628 6.8628 7.3976 7.3976 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 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 = 0.4000-0.2314 0.2558 ( 8040 PWs) bands (ev): -27.1401 -27.1401 -27.1383 -27.1383 -26.9879 -26.9879 -26.9769 -26.9769 -10.8610 -10.8610 -10.8452 -10.8452 -10.7119 -10.7119 -10.6707 -10.6707 -10.6077 -10.6077 -10.5874 -10.5874 -10.5496 -10.5496 -10.5406 -10.5406 -10.4294 -10.4294 -10.4201 -10.4201 -10.3753 -10.3753 -10.3603 -10.3603 -6.4101 -6.4101 -5.4027 -5.4027 -5.0757 -5.0757 -4.8904 -4.8904 -4.4086 -4.4086 -4.3737 -4.3737 -3.9678 -3.9678 0.4729 0.4729 2.1991 2.1991 2.6120 2.6120 2.8902 2.8902 3.0387 3.0387 3.3811 3.3811 5.2753 5.2753 5.7744 5.7744 6.2663 6.2663 6.5908 6.5908 6.8232 6.8232 7.3247 7.3247 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 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 = 0.4000-0.2314-1.3359 ( 8054 PWs) bands (ev): -27.1392 -27.1392 -27.1380 -27.1380 -26.9865 -26.9865 -26.9793 -26.9793 -10.8603 -10.8603 -10.8504 -10.8504 -10.7229 -10.7229 -10.7008 -10.7008 -10.6168 -10.6168 -10.5817 -10.5817 -10.5552 -10.5552 -10.5208 -10.5208 -10.4380 -10.4380 -10.4069 -10.4069 -10.3717 -10.3717 -10.3599 -10.3599 -6.3904 -6.3904 -5.3661 -5.3661 -5.0757 -5.0757 -4.8865 -4.8865 -4.4090 -4.4090 -4.3733 -4.3733 -3.9400 -3.9400 0.5653 0.5653 2.2084 2.2084 2.4154 2.4154 2.7910 2.7910 2.9423 2.9423 3.3261 3.3261 5.2985 5.2985 5.8240 5.8240 6.0361 6.0361 6.4510 6.4510 7.0767 7.0767 7.4250 7.4250 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 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 = 0.4000-0.2314-0.9380 ( 8059 PWs) bands (ev): -27.1385 -27.1385 -27.1381 -27.1381 -26.9845 -26.9845 -26.9818 -26.9818 -10.8610 -10.8610 -10.8531 -10.8531 -10.7282 -10.7282 -10.7176 -10.7176 -10.6232 -10.6232 -10.5788 -10.5788 -10.5566 -10.5566 -10.5110 -10.5110 -10.4442 -10.4442 -10.3943 -10.3943 -10.3750 -10.3750 -10.3579 -10.3579 -6.3838 -6.3838 -5.3313 -5.3313 -5.0759 -5.0759 -4.8853 -4.8853 -4.4094 -4.4094 -4.3731 -4.3731 -3.9305 -3.9305 0.6210 0.6210 2.1910 2.1910 2.4261 2.4261 2.6832 2.6832 2.9409 2.9409 3.2492 3.2492 5.1728 5.1728 5.5507 5.5507 6.0276 6.0276 6.3450 6.3450 7.2220 7.2220 7.5747 7.5747 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 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 = 0.4000 0.1235-0.7200 ( 8041 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8602 -10.8602 -10.8517 -10.8517 -10.7250 -10.7250 -10.7081 -10.7081 -10.6055 -10.6055 -10.5973 -10.5973 -10.5462 -10.5462 -10.5249 -10.5249 -10.4267 -10.4267 -10.4167 -10.4167 -10.3741 -10.3741 -10.3548 -10.3548 -6.3892 -6.3892 -5.3488 -5.3488 -5.0758 -5.0758 -4.8863 -4.8863 -4.4092 -4.4092 -4.3731 -4.3731 -3.9383 -3.9383 0.5909 0.5909 2.0422 2.0422 2.5352 2.5352 2.7553 2.7553 2.9101 2.9101 3.4336 3.4336 5.2680 5.2680 5.6486 5.6486 6.0706 6.0706 6.4414 6.4414 7.0096 7.0096 7.2061 7.2061 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 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 = 0.4000 0.1235-0.3221 ( 8040 PWs) bands (ev): -27.1401 -27.1401 -27.1383 -27.1383 -26.9879 -26.9879 -26.9769 -26.9769 -10.8610 -10.8610 -10.8452 -10.8452 -10.7119 -10.7119 -10.6707 -10.6707 -10.6077 -10.6077 -10.5874 -10.5874 -10.5496 -10.5496 -10.5406 -10.5406 -10.4294 -10.4294 -10.4201 -10.4201 -10.3753 -10.3753 -10.3603 -10.3603 -6.4101 -6.4101 -5.4027 -5.4027 -5.0757 -5.0757 -4.8904 -4.8904 -4.4086 -4.4086 -4.3737 -4.3737 -3.9678 -3.9678 0.4729 0.4729 2.1991 2.1991 2.6120 2.6120 2.8902 2.8902 3.0387 3.0387 3.3811 3.3811 5.2753 5.2753 5.7744 5.7744 6.2663 6.2663 6.5908 6.5908 6.8232 6.8232 7.3247 7.3247 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 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 = 0.4000 0.1235 0.0758 ( 8058 PWs) bands (ev): -27.1408 -27.1408 -27.1385 -27.1385 -26.9887 -26.9887 -26.9754 -26.9754 -10.8604 -10.8604 -10.8429 -10.8429 -10.6966 -10.6966 -10.6527 -10.6527 -10.6015 -10.6015 -10.5879 -10.5879 -10.5564 -10.5564 -10.5483 -10.5483 -10.4358 -10.4358 -10.4100 -10.4100 -10.3885 -10.3885 -10.3580 -10.3580 -6.4200 -6.4200 -5.4441 -5.4441 -5.0758 -5.0758 -4.8924 -4.8924 -4.4083 -4.4083 -4.3741 -4.3741 -3.9812 -3.9812 0.4264 0.4264 2.1498 2.1498 2.7921 2.7921 2.9404 2.9404 3.2441 3.2441 3.3885 3.3885 5.0146 5.0146 5.6297 5.6297 6.4269 6.4269 6.5460 6.5460 7.1056 7.1056 7.3467 7.3467 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 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 = 0.4000 0.1235-1.5159 ( 8034 PWs) bands (ev): -27.1401 -27.1401 -27.1383 -27.1383 -26.9879 -26.9879 -26.9769 -26.9769 -10.8607 -10.8607 -10.8454 -10.8454 -10.7107 -10.7107 -10.6721 -10.6721 -10.6089 -10.6089 -10.5860 -10.5860 -10.5510 -10.5510 -10.5393 -10.5393 -10.4285 -10.4285 -10.4209 -10.4209 -10.3750 -10.3750 -10.3607 -10.3607 -6.4044 -6.4044 -5.4157 -5.4157 -5.0757 -5.0757 -4.8892 -4.8892 -4.4086 -4.4086 -4.3737 -4.3737 -3.9601 -3.9601 0.4859 0.4859 2.1748 2.1748 2.5602 2.5602 2.9016 2.9016 3.0730 3.0730 3.3590 3.3590 5.3902 5.3902 5.9073 5.9073 6.3218 6.3218 6.4008 6.4008 6.7404 6.7404 7.1476 7.1476 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 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 = 0.4000 0.1235-1.1180 ( 8050 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8593 -10.8593 -10.8524 -10.8524 -10.7237 -10.7237 -10.7095 -10.7095 -10.6082 -10.6082 -10.5949 -10.5949 -10.5466 -10.5466 -10.5245 -10.5245 -10.4266 -10.4266 -10.4166 -10.4166 -10.3743 -10.3743 -10.3548 -10.3548 -6.3859 -6.3859 -5.3568 -5.3568 -5.0758 -5.0758 -4.8856 -4.8856 -4.4092 -4.4092 -4.3731 -4.3731 -3.9334 -3.9334 0.5940 0.5940 2.1071 2.1071 2.3776 2.3776 2.8304 2.8304 2.9199 2.9199 3.4190 3.4190 5.1944 5.1944 5.8013 5.8013 6.1093 6.1093 6.4855 6.4855 6.8191 6.8191 7.2579 7.2579 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 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 = 0.4000-1.2961 0.0000 ( 8049 PWs) bands (ev): -27.1385 -27.1385 -27.1381 -27.1381 -26.9845 -26.9845 -26.9818 -26.9818 -10.8606 -10.8606 -10.8533 -10.8533 -10.7283 -10.7283 -10.7178 -10.7178 -10.6232 -10.6232 -10.5789 -10.5789 -10.5567 -10.5567 -10.5104 -10.5104 -10.4443 -10.4443 -10.3946 -10.3946 -10.3749 -10.3749 -10.3577 -10.3577 -6.3821 -6.3821 -5.3357 -5.3357 -5.0759 -5.0759 -4.8849 -4.8849 -4.4093 -4.4093 -4.3731 -4.3731 -3.9278 -3.9278 0.6306 0.6306 2.1375 2.1375 2.5375 2.5375 2.6666 2.6666 2.8265 2.8265 3.2849 3.2849 5.2887 5.2887 5.5134 5.5134 5.9277 5.9277 6.4252 6.4252 7.3292 7.3292 7.4199 7.4199 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 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 = 0.4000-1.2961 0.3979 ( 8054 PWs) bands (ev): -27.1392 -27.1392 -27.1380 -27.1380 -26.9865 -26.9865 -26.9793 -26.9793 -10.8603 -10.8603 -10.8504 -10.8504 -10.7229 -10.7229 -10.7008 -10.7008 -10.6168 -10.6168 -10.5817 -10.5817 -10.5552 -10.5552 -10.5208 -10.5208 -10.4380 -10.4380 -10.4069 -10.4069 -10.3717 -10.3717 -10.3599 -10.3599 -6.3904 -6.3904 -5.3661 -5.3661 -5.0757 -5.0757 -4.8865 -4.8865 -4.4090 -4.4090 -4.3733 -4.3733 -3.9400 -3.9400 0.5653 0.5653 2.2084 2.2084 2.4154 2.4154 2.7910 2.7910 2.9423 2.9423 3.3261 3.3261 5.2985 5.2985 5.8240 5.8240 6.0361 6.0361 6.4510 6.4510 7.0767 7.0767 7.4250 7.4250 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 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 = 0.4000-1.2961 0.7958 ( 8034 PWs) bands (ev): -27.1401 -27.1401 -27.1383 -27.1383 -26.9879 -26.9879 -26.9769 -26.9769 -10.8607 -10.8607 -10.8454 -10.8454 -10.7107 -10.7107 -10.6721 -10.6721 -10.6089 -10.6089 -10.5860 -10.5860 -10.5510 -10.5510 -10.5393 -10.5393 -10.4285 -10.4285 -10.4209 -10.4209 -10.3750 -10.3750 -10.3607 -10.3607 -6.4044 -6.4044 -5.4157 -5.4157 -5.0757 -5.0757 -4.8892 -4.8892 -4.4086 -4.4086 -4.3737 -4.3737 -3.9601 -3.9601 0.4859 0.4859 2.1748 2.1748 2.5602 2.5602 2.9016 2.9016 3.0730 3.0730 3.3590 3.3590 5.3902 5.3902 5.9073 5.9073 6.3218 6.3218 6.4008 6.4008 6.7404 6.7404 7.1476 7.1476 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 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 = 0.4000-1.2961-0.7958 ( 8034 PWs) bands (ev): -27.1401 -27.1401 -27.1383 -27.1383 -26.9879 -26.9879 -26.9769 -26.9769 -10.8607 -10.8607 -10.8454 -10.8454 -10.7107 -10.7107 -10.6721 -10.6721 -10.6089 -10.6089 -10.5860 -10.5860 -10.5510 -10.5510 -10.5393 -10.5393 -10.4285 -10.4285 -10.4209 -10.4209 -10.3750 -10.3750 -10.3607 -10.3607 -6.4044 -6.4044 -5.4157 -5.4157 -5.0757 -5.0757 -4.8892 -4.8892 -4.4086 -4.4086 -4.3737 -4.3737 -3.9601 -3.9601 0.4859 0.4859 2.1748 2.1748 2.5602 2.5602 2.9016 2.9016 3.0730 3.0730 3.3590 3.3590 5.3902 5.3902 5.9073 5.9073 6.3218 6.3218 6.4008 6.4008 6.7404 6.7404 7.1476 7.1476 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 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 = 0.4000-1.2961-0.3979 ( 8054 PWs) bands (ev): -27.1392 -27.1392 -27.1380 -27.1380 -26.9865 -26.9865 -26.9793 -26.9793 -10.8603 -10.8603 -10.8504 -10.8504 -10.7229 -10.7229 -10.7008 -10.7008 -10.6168 -10.6168 -10.5817 -10.5817 -10.5552 -10.5552 -10.5208 -10.5208 -10.4380 -10.4380 -10.4069 -10.4069 -10.3717 -10.3717 -10.3599 -10.3599 -6.3904 -6.3904 -5.3661 -5.3661 -5.0757 -5.0757 -4.8865 -4.8865 -4.4090 -4.4090 -4.3733 -4.3733 -3.9400 -3.9400 0.5653 0.5653 2.2084 2.2084 2.4154 2.4154 2.7910 2.7910 2.9423 2.9423 3.3261 3.3261 5.2985 5.2985 5.8240 5.8240 6.0361 6.0361 6.4510 6.4510 7.0767 7.0767 7.4250 7.4250 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 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 = 0.4000-0.9412-0.1800 ( 8057 PWs) bands (ev): -27.1385 -27.1385 -27.1380 -27.1380 -26.9845 -26.9845 -26.9818 -26.9818 -10.8616 -10.8616 -10.8528 -10.8528 -10.7280 -10.7280 -10.7173 -10.7173 -10.6232 -10.6232 -10.5783 -10.5783 -10.5567 -10.5567 -10.5120 -10.5120 -10.4439 -10.4439 -10.3937 -10.3937 -10.3751 -10.3751 -10.3583 -10.3583 -6.3866 -6.3866 -5.3243 -5.3243 -5.0759 -5.0759 -4.8860 -4.8860 -4.4094 -4.4094 -4.3731 -4.3731 -3.9349 -3.9349 0.6069 0.6069 2.1620 2.1620 2.5044 2.5044 2.7119 2.7119 2.9323 2.9323 3.2292 3.2292 5.0643 5.0643 5.6109 5.6109 6.0465 6.0465 6.2965 6.2965 7.2547 7.2547 7.5079 7.5079 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 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 = 0.4000-0.9412 0.2179 ( 8059 PWs) bands (ev): -27.1385 -27.1385 -27.1381 -27.1381 -26.9845 -26.9845 -26.9818 -26.9818 -10.8610 -10.8610 -10.8531 -10.8531 -10.7282 -10.7282 -10.7176 -10.7176 -10.6232 -10.6232 -10.5788 -10.5788 -10.5566 -10.5566 -10.5110 -10.5110 -10.4442 -10.4442 -10.3943 -10.3943 -10.3750 -10.3750 -10.3579 -10.3579 -6.3838 -6.3838 -5.3313 -5.3313 -5.0759 -5.0759 -4.8853 -4.8853 -4.4094 -4.4094 -4.3731 -4.3731 -3.9305 -3.9305 0.6210 0.6210 2.1910 2.1910 2.4261 2.4261 2.6832 2.6832 2.9409 2.9409 3.2492 3.2492 5.1728 5.1728 5.5507 5.5507 6.0276 6.0276 6.3450 6.3450 7.2220 7.2220 7.5747 7.5747 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 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 = 0.4000-0.9412 0.6158 ( 8050 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9801 -26.9801 -10.8593 -10.8593 -10.8524 -10.8524 -10.7237 -10.7237 -10.7095 -10.7095 -10.6082 -10.6082 -10.5949 -10.5949 -10.5466 -10.5466 -10.5245 -10.5245 -10.4266 -10.4266 -10.4166 -10.4166 -10.3743 -10.3743 -10.3548 -10.3548 -6.3859 -6.3859 -5.3568 -5.3568 -5.0758 -5.0758 -4.8856 -4.8856 -4.4092 -4.4092 -4.3731 -4.3731 -3.9334 -3.9334 0.5940 0.5940 2.1071 2.1071 2.3776 2.3776 2.8304 2.8304 2.9199 2.9199 3.4190 3.4190 5.1944 5.1944 5.8013 5.8013 6.1093 6.1093 6.4855 6.4855 6.8191 6.8191 7.2579 7.2579 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 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 = 0.4000-0.9412-0.9759 ( 8054 PWs) bands (ev): -27.1392 -27.1392 -27.1380 -27.1380 -26.9865 -26.9865 -26.9793 -26.9793 -10.8603 -10.8603 -10.8504 -10.8504 -10.7229 -10.7229 -10.7008 -10.7008 -10.6168 -10.6168 -10.5817 -10.5817 -10.5552 -10.5552 -10.5208 -10.5208 -10.4380 -10.4380 -10.4069 -10.4069 -10.3717 -10.3717 -10.3599 -10.3599 -6.3904 -6.3904 -5.3661 -5.3661 -5.0757 -5.0757 -4.8865 -4.8865 -4.4090 -4.4090 -4.3733 -4.3733 -3.9400 -3.9400 0.5653 0.5653 2.2084 2.2084 2.4154 2.4154 2.7910 2.7910 2.9423 2.9423 3.3261 3.3261 5.2985 5.2985 5.8240 5.8240 6.0361 6.0361 6.4510 6.4510 7.0767 7.0767 7.4250 7.4250 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 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 = 0.4000-0.9412-0.5779 ( 8056 PWs) bands (ev): -27.1390 -27.1390 -27.1380 -27.1380 -26.9859 -26.9859 -26.9800 -26.9800 -10.8588 -10.8588 -10.8534 -10.8534 -10.7236 -10.7236 -10.7085 -10.7085 -10.6094 -10.6094 -10.5942 -10.5942 -10.5445 -10.5445 -10.5273 -10.5273 -10.4251 -10.4251 -10.4165 -10.4165 -10.3746 -10.3746 -10.3554 -10.3554 -6.3905 -6.3905 -5.3454 -5.3454 -5.0758 -5.0758 -4.8866 -4.8866 -4.4092 -4.4092 -4.3731 -4.3731 -3.9403 -3.9403 0.5694 0.5694 2.1210 2.1210 2.4104 2.4104 2.8856 2.8856 2.9359 2.9359 3.3877 3.3877 5.0420 5.0420 5.8306 5.8306 6.1719 6.1719 6.2525 6.2525 7.0651 7.0651 7.4097 7.4097 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 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 the Fermi energy is 3.7279 ev ! total energy = -376.58980608 Ry Harris-Foulkes estimate = -376.58980608 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.57898035 Ry hartree contribution = 106.70831640 Ry xc contribution = -90.90389786 Ry ewald contribution = -216.81524428 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K4CdAs2.save init_run : 20.82s CPU 21.28s WALL ( 1 calls) electrons : 548.06s CPU 554.97s WALL ( 1 calls) Called by init_run: wfcinit : 18.82s CPU 18.97s WALL ( 1 calls) potinit : 0.42s CPU 0.44s WALL ( 1 calls) Called by electrons: c_bands : 387.33s CPU 389.41s WALL ( 10 calls) sum_band : 154.46s CPU 156.92s WALL ( 10 calls) v_of_rho : 0.98s CPU 0.99s WALL ( 11 calls) v_h : 0.09s CPU 0.08s WALL ( 11 calls) v_xc : 0.89s CPU 0.91s WALL ( 11 calls) newd : 4.81s CPU 7.36s WALL ( 11 calls) mix_rho : 0.41s CPU 0.42s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.65s WALL ( 1323 calls) cegterg : 379.70s CPU 381.48s WALL ( 630 calls) Called by sum_band: sum_band:bec : 3.72s CPU 3.67s WALL ( 630 calls) addusdens : 4.38s CPU 6.47s WALL ( 10 calls) Called by *egterg: h_psi : 352.49s CPU 354.16s WALL ( 2834 calls) s_psi : 5.99s CPU 6.03s WALL ( 2834 calls) g_psi : 0.20s CPU 0.21s WALL ( 2141 calls) cdiaghg : 23.49s CPU 23.87s WALL ( 2771 calls) cegterg:over : 5.08s CPU 5.10s WALL ( 2141 calls) cegterg:upda : 4.44s CPU 4.40s WALL ( 2141 calls) cegterg:last : 1.46s CPU 1.38s WALL ( 630 calls) cdiaghg:chol : 1.37s CPU 1.42s WALL ( 2771 calls) cdiaghg:inve : 0.85s CPU 0.90s WALL ( 2771 calls) cdiaghg:para : 1.62s CPU 1.58s WALL ( 5542 calls) Called by h_psi: h_psi:vloc : 338.80s CPU 340.31s WALL ( 2834 calls) h_psi:vnl : 13.32s CPU 13.40s WALL ( 2834 calls) add_vuspsi : 6.51s CPU 6.62s WALL ( 2834 calls) General routines calbec : 8.91s CPU 9.00s WALL ( 3464 calls) fft : 1.69s CPU 1.69s WALL ( 325 calls) ffts : 0.06s CPU 0.06s WALL ( 84 calls) fftw : 249.67s CPU 251.38s WALL ( 578404 calls) interpolate : 0.56s CPU 0.57s WALL ( 84 calls) Parallel routines fft_scatter : 65.88s CPU 66.61s WALL ( 578813 calls) PWSCF : 9m36.74s CPU 9m49.13s WALL This run was terminated on: 19:25:19 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=