Program PWSCF v.5.1.1 starts on 23Jul2015 at 11: 6:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 37 28 8 1031 668 110 Max 38 29 9 1034 687 113 Sum 1815 1373 405 49583 32559 5319 bravais-lattice index = 14 lattice parameter (alat) = 12.5037 a.u. unit-cell volume = 917.2290 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 12.503721 celldm(2)= 1.000000 celldm(3)= 0.700094 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.742182 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.742182 0.670199 0.000000 ) a(3) = ( 0.000000 0.000000 0.700094 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.107405 -0.000000 ) b(2) = ( 0.000000 1.492094 -0.000000 ) b(3) = ( 0.000000 0.000000 1.428380 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 In 13.00 114.81800 In( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 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 0.2856760), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5713520), wk = 0.0160000 k( 4) = ( 0.0000000 0.2984189 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2984189 0.2856760), wk = 0.0160000 k( 6) = ( 0.0000000 0.2984189 0.5713520), wk = 0.0160000 k( 7) = ( 0.0000000 0.5968377 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.5968377 0.2856760), wk = 0.0160000 k( 9) = ( 0.0000000 0.5968377 0.5713520), wk = 0.0160000 k( 10) = ( 0.2000000 0.2214810 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.2214810 0.2856760), wk = 0.0160000 k( 12) = ( 0.2000000 0.2214810 0.5713520), wk = 0.0160000 k( 13) = ( 0.2000000 0.5198998 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.5198998 0.2856760), wk = 0.0160000 k( 15) = ( 0.2000000 0.5198998 0.5713520), wk = 0.0160000 k( 16) = ( 0.2000000 0.8183187 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.8183187 0.2856760), wk = 0.0160000 k( 18) = ( 0.2000000 0.8183187 0.5713520), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3753568 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3753568 0.2856760), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3753568 0.5713520), wk = 0.0160000 k( 22) = ( 0.2000000 -0.0769379 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0769379 0.2856760), wk = 0.0160000 k( 24) = ( 0.2000000 -0.0769379 0.5713520), wk = 0.0160000 k( 25) = ( 0.4000000 0.4429619 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.4429619 0.2856760), wk = 0.0160000 k( 27) = ( 0.4000000 0.4429619 0.5713520), wk = 0.0160000 k( 28) = ( 0.4000000 0.7413808 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.7413808 0.2856760), wk = 0.0160000 k( 30) = ( 0.4000000 0.7413808 0.5713520), wk = 0.0160000 k( 31) = ( 0.4000000 1.0397996 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 1.0397996 0.2856760), wk = 0.0160000 k( 33) = ( 0.4000000 1.0397996 0.5713520), wk = 0.0160000 k( 34) = ( 0.4000000 -0.1538758 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1538758 0.2856760), wk = 0.0160000 k( 36) = ( 0.4000000 -0.1538758 0.5713520), wk = 0.0160000 k( 37) = ( 0.4000000 0.1445431 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.1445431 0.2856760), wk = 0.0160000 k( 39) = ( 0.4000000 0.1445431 0.5713520), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2984189 0.2856760), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2984189 0.5713520), wk = 0.0160000 k( 42) = ( 0.0000000 -0.5968377 0.2856760), wk = 0.0160000 k( 43) = ( 0.0000000 -0.5968377 0.5713520), wk = 0.0160000 k( 44) = ( -0.2000000 -0.2214810 0.2856760), wk = 0.0160000 k( 45) = ( -0.2000000 -0.2214810 0.5713520), wk = 0.0160000 k( 46) = ( -0.2000000 -0.5198998 0.2856760), wk = 0.0160000 k( 47) = ( -0.2000000 -0.5198998 0.5713520), wk = 0.0160000 k( 48) = ( -0.2000000 -0.8183187 0.2856760), wk = 0.0160000 k( 49) = ( -0.2000000 -0.8183187 0.5713520), wk = 0.0160000 k( 50) = ( -0.2000000 0.3753568 0.2856760), wk = 0.0160000 k( 51) = ( -0.2000000 0.3753568 0.5713520), wk = 0.0160000 k( 52) = ( -0.2000000 0.0769379 0.2856760), wk = 0.0160000 k( 53) = ( -0.2000000 0.0769379 0.5713520), wk = 0.0160000 k( 54) = ( -0.4000000 -0.4429619 0.2856760), wk = 0.0160000 k( 55) = ( -0.4000000 -0.4429619 0.5713520), wk = 0.0160000 k( 56) = ( -0.4000000 -0.7413808 0.2856760), wk = 0.0160000 k( 57) = ( -0.4000000 -0.7413808 0.5713520), wk = 0.0160000 k( 58) = ( -0.4000000 -1.0397996 0.2856760), wk = 0.0160000 k( 59) = ( -0.4000000 -1.0397996 0.5713520), wk = 0.0160000 k( 60) = ( -0.4000000 0.1538758 0.2856760), wk = 0.0160000 k( 61) = ( -0.4000000 0.1538758 0.5713520), wk = 0.0160000 k( 62) = ( -0.4000000 -0.1445431 0.2856760), wk = 0.0160000 k( 63) = ( -0.4000000 -0.1445431 0.5713520), 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 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 44) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 55) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 49583 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 32559 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 176, 48) NL pseudopotentials 0.18 Mb ( 88, 136) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1034) G-vector shells 0.00 Mb ( 526) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 176, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 39.99398, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 42.9 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.00E-05, avg # of iterations = 4.8 total cpu time spent up to now is 78.0 secs total energy = -347.23672097 Ry Harris-Foulkes estimate = -347.24714455 Ry estimated scf accuracy < 0.02965337 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.41E-05, avg # of iterations = 2.0 total cpu time spent up to now is 90.4 secs total energy = -347.23763072 Ry Harris-Foulkes estimate = -347.23915354 Ry estimated scf accuracy < 0.00563042 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.4 total cpu time spent up to now is 103.8 secs total energy = -347.23854915 Ry Harris-Foulkes estimate = -347.23842884 Ry estimated scf accuracy < 0.00073823 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 3.0 total cpu time spent up to now is 116.7 secs total energy = -347.23862917 Ry Harris-Foulkes estimate = -347.23859370 Ry estimated scf accuracy < 0.00011347 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 131.0 secs total energy = -347.23864437 Ry Harris-Foulkes estimate = -347.23864521 Ry estimated scf accuracy < 0.00001541 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 143.8 secs total energy = -347.23864749 Ry Harris-Foulkes estimate = -347.23864778 Ry estimated scf accuracy < 0.00000273 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 155.9 secs total energy = -347.23864757 Ry Harris-Foulkes estimate = -347.23864779 Ry estimated scf accuracy < 0.00000060 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 2.9 total cpu time spent up to now is 170.7 secs total energy = -347.23864774 Ry Harris-Foulkes estimate = -347.23864795 Ry estimated scf accuracy < 0.00000058 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 2.0 total cpu time spent up to now is 183.3 secs total energy = -347.23864779 Ry Harris-Foulkes estimate = -347.23864780 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.1 total cpu time spent up to now is 196.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4075 PWs) bands (ev): -8.2237 -8.2237 -8.2173 -8.2173 -8.2037 -8.2037 -8.1978 -8.1978 -7.4221 -7.4221 -7.3906 -7.3906 -7.3626 -7.3626 -7.3422 -7.3422 -7.3072 -7.3072 -7.2903 -7.2903 -6.7131 -6.7131 -5.8429 -5.8429 1.5012 1.5012 2.4914 2.4914 2.7331 2.7331 3.1369 3.1369 3.5645 3.5645 3.6707 3.6707 4.5684 4.5684 5.5343 5.5343 9.8337 9.8337 9.9678 9.9678 9.9921 9.9921 10.2019 10.2019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 4062 PWs) bands (ev): -8.2213 -8.2213 -8.2153 -8.2153 -8.2023 -8.2023 -8.1961 -8.1961 -7.4160 -7.4160 -7.3875 -7.3875 -7.3559 -7.3559 -7.3449 -7.3449 -7.3110 -7.3110 -7.2991 -7.2991 -6.6052 -6.6052 -5.8869 -5.8869 1.5133 1.5133 1.8081 1.8081 2.3634 2.3634 3.4976 3.4976 3.6692 3.6692 4.0841 4.0841 4.8291 4.8291 5.6131 5.6131 8.7175 8.7175 9.4186 9.4186 9.9993 9.9993 10.3548 10.3548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5714 ( 4064 PWs) bands (ev): -8.2175 -8.2175 -8.2148 -8.2148 -8.1972 -8.1972 -8.1940 -8.1940 -7.3997 -7.3997 -7.3858 -7.3858 -7.3487 -7.3487 -7.3426 -7.3426 -7.3233 -7.3233 -7.3145 -7.3145 -6.3345 -6.3345 -6.0510 -6.0510 1.1532 1.1532 1.2137 1.2137 2.6815 2.6815 3.3466 3.3466 4.0340 4.0340 4.2082 4.2082 5.4365 5.4365 5.8786 5.8786 7.7877 7.7877 8.4368 8.4368 8.6896 8.6896 8.9338 8.9338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2984-0.0000 ( 4057 PWs) bands (ev): -8.2257 -8.2257 -8.2116 -8.2116 -8.2011 -8.2011 -8.1985 -8.1985 -7.4166 -7.4166 -7.3895 -7.3895 -7.3623 -7.3623 -7.3391 -7.3391 -7.3111 -7.3111 -7.2897 -7.2897 -6.6089 -6.6089 -5.8905 -5.8905 0.9535 0.9535 1.8903 1.8903 2.4715 2.4715 3.4178 3.4178 4.0442 4.0442 4.4945 4.4945 5.0518 5.0518 5.5903 5.5903 8.5298 8.5298 9.2478 9.2478 10.1503 10.1503 10.7013 10.7013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2984 0.2857 ( 4074 PWs) bands (ev): -8.2236 -8.2236 -8.2142 -8.2142 -8.2039 -8.2039 -8.1945 -8.1945 -7.4169 -7.4169 -7.3895 -7.3895 -7.3581 -7.3581 -7.3459 -7.3459 -7.3152 -7.3152 -7.2985 -7.2985 -6.4936 -6.4936 -5.9059 -5.9059 1.0435 1.0435 1.8010 1.8010 2.5500 2.5500 2.9498 2.9498 3.5954 3.5954 4.5419 4.5419 5.2298 5.2298 5.7580 5.7580 8.1966 8.1966 8.9148 8.9148 9.5550 9.5550 10.4303 10.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2984 0.5714 ( 4068 PWs) bands (ev): -8.2222 -8.2222 -8.2166 -8.2166 -8.2052 -8.2052 -8.1912 -8.1912 -7.4172 -7.4172 -7.3822 -7.3822 -7.3676 -7.3676 -7.3472 -7.3472 -7.3233 -7.3233 -7.3073 -7.3073 -6.2345 -6.2345 -6.0045 -6.0045 1.1312 1.1312 1.3267 1.3267 2.7870 2.7870 3.1647 3.1647 3.4441 3.4441 4.1227 4.1227 4.8591 4.8591 5.1452 5.1452 8.5028 8.5028 8.8664 8.8664 9.7559 9.7559 9.9314 9.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5968-0.0000 ( 4065 PWs) bands (ev): -8.2268 -8.2268 -8.2055 -8.2055 -8.2000 -8.2000 -8.1959 -8.1959 -7.4041 -7.4041 -7.3916 -7.3916 -7.3628 -7.3628 -7.3316 -7.3316 -7.3189 -7.3189 -7.2895 -7.2895 -6.3762 -6.3762 -6.0206 -6.0206 0.1006 0.1006 1.3682 1.3682 3.1258 3.1258 3.9259 3.9259 4.0486 4.0486 4.6887 4.6887 5.7266 5.7266 6.0575 6.0575 8.0949 8.0949 8.2790 8.2790 8.6902 8.6902 9.7258 9.7258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5968 0.2857 ( 4069 PWs) bands (ev): -8.2266 -8.2266 -8.2139 -8.2139 -8.2046 -8.2046 -8.1927 -8.1927 -7.4203 -7.4203 -7.3888 -7.3888 -7.3665 -7.3665 -7.3478 -7.3478 -7.3147 -7.3147 -7.2977 -7.2977 -6.2653 -6.2653 -5.9793 -5.9793 0.3510 0.3510 1.5783 1.5783 2.7965 2.7965 3.3852 3.3852 3.7169 3.7169 4.4905 4.4905 4.9347 4.9347 5.5231 5.5231 8.6052 8.6052 8.8514 8.8514 9.3459 9.3459 9.9712 9.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5968 0.5714 ( 4082 PWs) bands (ev): -8.2303 -8.2303 -8.2255 -8.2255 -8.2041 -8.2041 -8.1945 -8.1945 -7.4315 -7.4315 -7.4074 -7.4074 -7.3749 -7.3749 -7.3519 -7.3519 -7.3159 -7.3159 -7.3034 -7.3034 -6.0560 -6.0560 -5.9463 -5.9463 1.0350 1.0350 1.7638 1.7638 2.3633 2.3633 2.8134 2.8134 3.1554 3.1554 3.4848 3.4848 4.5596 4.5596 4.9608 4.9608 8.6999 8.6999 9.2195 9.2195 10.2953 10.2953 10.8422 10.8422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2215-0.0000 ( 4057 PWs) bands (ev): -8.2257 -8.2257 -8.2116 -8.2116 -8.2011 -8.2011 -8.1985 -8.1985 -7.4166 -7.4166 -7.3895 -7.3895 -7.3623 -7.3623 -7.3391 -7.3391 -7.3111 -7.3111 -7.2897 -7.2897 -6.6089 -6.6089 -5.8905 -5.8905 0.9535 0.9535 1.8903 1.8903 2.4715 2.4715 3.4178 3.4178 4.0442 4.0442 4.4945 4.4945 5.0518 5.0518 5.5903 5.5903 8.5298 8.5298 9.2478 9.2478 10.1503 10.1503 10.7013 10.7014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2215 0.2857 ( 4074 PWs) bands (ev): -8.2236 -8.2236 -8.2142 -8.2142 -8.2039 -8.2039 -8.1945 -8.1945 -7.4169 -7.4169 -7.3895 -7.3895 -7.3581 -7.3581 -7.3459 -7.3459 -7.3152 -7.3152 -7.2985 -7.2985 -6.4936 -6.4936 -5.9059 -5.9059 1.0435 1.0435 1.8010 1.8010 2.5500 2.5500 2.9498 2.9498 3.5954 3.5954 4.5419 4.5419 5.2298 5.2298 5.7580 5.7580 8.1966 8.1966 8.9148 8.9148 9.5550 9.5550 10.4303 10.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2215 0.5714 ( 4068 PWs) bands (ev): -8.2222 -8.2222 -8.2166 -8.2166 -8.2052 -8.2052 -8.1912 -8.1912 -7.4172 -7.4172 -7.3822 -7.3822 -7.3676 -7.3676 -7.3472 -7.3472 -7.3233 -7.3233 -7.3073 -7.3073 -6.2345 -6.2345 -6.0045 -6.0045 1.1312 1.1312 1.3267 1.3267 2.7870 2.7870 3.1647 3.1647 3.4441 3.4441 4.1227 4.1227 4.8591 4.8591 5.1452 5.1452 8.5028 8.5028 8.8664 8.8664 9.7559 9.7559 9.9314 9.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5199-0.0000 ( 4073 PWs) bands (ev): -8.2258 -8.2258 -8.2074 -8.2074 -8.1995 -8.1995 -8.1965 -8.1965 -7.4059 -7.4059 -7.3901 -7.3901 -7.3631 -7.3631 -7.3339 -7.3339 -7.3173 -7.3173 -7.2888 -7.2888 -6.4129 -6.4129 -5.9791 -5.9791 0.1805 0.1805 1.4708 1.4708 2.6049 2.6049 3.8638 3.8638 4.2201 4.2201 4.9181 4.9181 5.8126 5.8126 6.0877 6.0877 7.6826 7.6826 8.2346 8.2346 8.8722 8.8722 9.9242 9.9242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5199 0.2857 ( 4075 PWs) bands (ev): -8.2256 -8.2256 -8.2140 -8.2140 -8.2076 -8.2076 -8.1917 -8.1917 -7.4168 -7.4168 -7.3992 -7.3992 -7.3628 -7.3628 -7.3432 -7.3432 -7.3170 -7.3170 -7.2984 -7.2984 -6.2948 -6.2948 -5.9460 -5.9460 0.4288 0.4288 1.6989 1.6989 2.6329 2.6329 3.1117 3.1117 3.7405 3.7405 4.4382 4.4382 5.1980 5.1980 5.5302 5.5302 8.2879 8.2879 8.5582 8.5582 9.7045 9.7045 10.4237 10.4237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5199 0.5714 ( 4065 PWs) bands (ev): -8.2311 -8.2311 -8.2227 -8.2227 -8.2099 -8.2099 -8.1914 -8.1914 -7.4383 -7.4383 -7.4000 -7.4000 -7.3752 -7.3752 -7.3523 -7.3523 -7.3194 -7.3194 -7.3022 -7.3022 -6.0677 -6.0677 -5.9337 -5.9337 1.1098 1.1098 1.9132 1.9132 2.3546 2.3546 2.6977 2.6977 3.2233 3.2233 3.5499 3.5499 4.2655 4.2655 4.6642 4.6642 8.9190 8.9190 9.4793 9.4793 10.7185 10.7185 10.8438 10.8438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8183-0.0000 ( 4072 PWs) bands (ev): -8.2279 -8.2279 -8.2056 -8.2056 -8.1999 -8.1999 -8.1927 -8.1927 -7.4017 -7.4017 -7.3900 -7.3900 -7.3666 -7.3666 -7.3290 -7.3290 -7.3226 -7.3226 -7.2887 -7.2887 -6.2763 -6.2763 -6.1276 -6.1276 -0.0689 -0.0689 1.5272 1.5272 3.2923 3.2923 3.8624 3.8624 4.2405 4.2405 4.6027 4.6027 5.4740 5.4740 6.3317 6.3317 7.9185 7.9185 8.3765 8.3765 8.8291 8.8291 9.0438 9.0438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8183 0.2857 ( 4059 PWs) bands (ev): -8.2277 -8.2277 -8.2119 -8.2119 -8.2059 -8.2059 -8.1907 -8.1907 -7.4159 -7.4159 -7.3955 -7.3955 -7.3647 -7.3647 -7.3443 -7.3443 -7.3155 -7.3155 -7.2979 -7.2979 -6.1845 -6.1845 -6.0659 -6.0659 0.1959 0.1959 1.6416 1.6416 2.8201 2.8201 3.3866 3.3866 4.0585 4.0585 4.3231 4.3231 5.0703 5.0703 5.5665 5.5665 8.0359 8.0359 9.2594 9.2594 9.4721 9.4721 9.7521 9.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8183 0.5714 ( 4068 PWs) bands (ev): -8.2321 -8.2321 -8.2218 -8.2218 -8.2066 -8.2066 -8.1926 -8.1926 -7.4295 -7.4295 -7.4064 -7.4064 -7.3751 -7.3751 -7.3525 -7.3525 -7.3156 -7.3156 -7.3021 -7.3021 -6.0242 -6.0242 -5.9793 -5.9793 0.9456 0.9456 1.6462 1.6462 2.1704 2.1704 2.5886 2.5886 3.4218 3.4218 4.0513 4.0513 4.7299 4.7299 5.0676 5.0676 8.1975 8.1975 9.0739 9.0739 10.5226 10.5226 10.8796 10.8796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3754 0.0000 ( 4052 PWs) bands (ev): -8.2297 -8.2297 -8.2074 -8.2074 -8.1990 -8.1990 -8.1958 -8.1958 -7.4143 -7.4143 -7.3866 -7.3866 -7.3658 -7.3658 -7.3342 -7.3342 -7.3173 -7.3173 -7.2892 -7.2892 -6.4981 -6.4981 -6.0270 -6.0270 0.4865 0.4865 2.0201 2.0201 3.1484 3.1484 3.7026 3.7026 3.8195 3.8195 4.4621 4.4621 5.2199 5.2199 5.5033 5.5033 8.6364 8.6364 8.9421 8.9421 9.7608 9.7608 10.0719 10.0719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3754 0.2857 ( 4060 PWs) bands (ev): -8.2272 -8.2272 -8.2115 -8.2115 -8.2005 -8.2005 -8.1925 -8.1925 -7.4152 -7.4152 -7.3855 -7.3855 -7.3603 -7.3603 -7.3445 -7.3445 -7.3160 -7.3160 -7.2973 -7.2973 -6.4030 -6.4030 -6.0162 -6.0162 0.5842 0.5842 1.7365 1.7365 2.8382 2.8382 3.4206 3.4206 3.7911 3.7911 4.6061 4.6061 5.2818 5.2818 5.7592 5.7592 8.1659 8.1659 8.9568 8.9568 9.2991 9.2991 9.9829 9.9829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3754 0.5714 ( 4065 PWs) bands (ev): -8.2238 -8.2238 -8.2173 -8.2173 -8.1981 -8.1981 -8.1925 -8.1925 -7.4082 -7.4082 -7.3871 -7.3871 -7.3677 -7.3677 -7.3475 -7.3475 -7.3169 -7.3169 -7.3065 -7.3065 -6.1982 -6.1982 -6.0461 -6.0461 0.7478 0.7478 1.0980 1.0980 2.7956 2.7956 3.2973 3.2973 3.9808 3.9808 4.4260 4.4260 5.0954 5.0954 5.5130 5.5130 8.2968 8.2968 8.3777 8.3777 9.5673 9.5673 10.1057 10.1057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0769-0.0000 ( 4070 PWs) bands (ev): -8.2289 -8.2289 -8.2106 -8.2106 -8.2011 -8.2011 -8.1981 -8.1981 -7.4216 -7.4216 -7.3874 -7.3874 -7.3644 -7.3644 -7.3395 -7.3395 -7.3114 -7.3114 -7.2893 -7.2893 -6.6512 -6.6512 -5.9275 -5.9275 1.0953 1.0953 2.4976 2.4976 3.0712 3.0712 3.3595 3.3595 3.6398 3.6398 3.9199 3.9199 4.5086 4.5086 5.4785 5.4785 9.4198 9.4198 9.7211 9.7211 9.9671 9.9671 10.2846 10.2846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0769 0.2857 ( 4045 PWs) bands (ev): -8.2252 -8.2252 -8.2122 -8.2122 -8.1990 -8.1990 -8.1952 -8.1952 -7.4145 -7.4145 -7.3859 -7.3859 -7.3572 -7.3572 -7.3416 -7.3416 -7.3134 -7.3134 -7.2976 -7.2976 -6.5536 -6.5536 -5.9551 -5.9551 0.9712 0.9712 1.8859 1.8859 2.8312 2.8312 3.4443 3.4443 3.8896 3.8896 4.3221 4.3221 4.8099 4.8099 5.6867 5.6867 8.3906 8.3906 9.4785 9.4785 9.8165 9.8165 10.4519 10.4520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0769 0.5714 ( 4064 PWs) bands (ev): -8.2190 -8.2190 -8.2150 -8.2150 -8.1949 -8.1949 -8.1919 -8.1919 -7.3974 -7.3974 -7.3847 -7.3847 -7.3497 -7.3497 -7.3417 -7.3417 -7.3206 -7.3206 -7.3116 -7.3116 -6.3139 -6.3139 -6.0767 -6.0767 0.7810 0.7810 1.0540 1.0540 3.1676 3.1676 3.6595 3.6595 4.0292 4.0292 4.3610 4.3610 5.3003 5.3003 5.9468 5.9468 7.7287 7.7287 8.6641 8.6641 8.8488 8.8488 9.1536 9.1536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4430-0.0000 ( 4065 PWs) bands (ev): -8.2268 -8.2268 -8.2055 -8.2055 -8.2000 -8.2000 -8.1959 -8.1959 -7.4041 -7.4041 -7.3916 -7.3916 -7.3628 -7.3628 -7.3316 -7.3316 -7.3189 -7.3189 -7.2895 -7.2895 -6.3762 -6.3762 -6.0206 -6.0206 0.1006 0.1006 1.3682 1.3682 3.1258 3.1258 3.9259 3.9259 4.0486 4.0486 4.6887 4.6887 5.7266 5.7266 6.0575 6.0575 8.0949 8.0949 8.2790 8.2790 8.6902 8.6902 9.7258 9.7258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4430 0.2857 ( 4069 PWs) bands (ev): -8.2266 -8.2266 -8.2139 -8.2139 -8.2046 -8.2046 -8.1927 -8.1927 -7.4203 -7.4203 -7.3888 -7.3888 -7.3665 -7.3665 -7.3478 -7.3478 -7.3147 -7.3147 -7.2977 -7.2977 -6.2653 -6.2653 -5.9793 -5.9793 0.3510 0.3510 1.5783 1.5783 2.7965 2.7965 3.3852 3.3852 3.7169 3.7169 4.4905 4.4905 4.9347 4.9347 5.5231 5.5231 8.6052 8.6052 8.8514 8.8514 9.3459 9.3459 9.9712 9.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4430 0.5714 ( 4082 PWs) bands (ev): -8.2303 -8.2303 -8.2255 -8.2255 -8.2041 -8.2041 -8.1945 -8.1945 -7.4315 -7.4315 -7.4074 -7.4074 -7.3749 -7.3749 -7.3519 -7.3519 -7.3159 -7.3159 -7.3034 -7.3034 -6.0560 -6.0560 -5.9463 -5.9463 1.0350 1.0350 1.7638 1.7638 2.3633 2.3633 2.8134 2.8134 3.1554 3.1554 3.4848 3.4848 4.5596 4.5596 4.9608 4.9608 8.6999 8.6999 9.2195 9.2195 10.2953 10.2953 10.8422 10.8422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7414-0.0000 ( 4072 PWs) bands (ev): -8.2279 -8.2279 -8.2056 -8.2056 -8.1999 -8.1999 -8.1927 -8.1927 -7.4017 -7.4017 -7.3900 -7.3900 -7.3666 -7.3666 -7.3290 -7.3290 -7.3226 -7.3226 -7.2887 -7.2887 -6.2763 -6.2763 -6.1276 -6.1276 -0.0689 -0.0689 1.5272 1.5272 3.2923 3.2923 3.8624 3.8624 4.2405 4.2405 4.6027 4.6027 5.4740 5.4740 6.3317 6.3317 7.9185 7.9185 8.3765 8.3765 8.8291 8.8291 9.0438 9.0438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7414 0.2857 ( 4059 PWs) bands (ev): -8.2277 -8.2277 -8.2119 -8.2119 -8.2059 -8.2059 -8.1907 -8.1907 -7.4159 -7.4159 -7.3955 -7.3955 -7.3647 -7.3647 -7.3443 -7.3443 -7.3155 -7.3155 -7.2979 -7.2979 -6.1845 -6.1845 -6.0659 -6.0659 0.1959 0.1959 1.6416 1.6416 2.8201 2.8201 3.3866 3.3866 4.0585 4.0585 4.3231 4.3231 5.0703 5.0703 5.5665 5.5665 8.0359 8.0359 9.2594 9.2594 9.4721 9.4721 9.7521 9.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7414 0.5714 ( 4068 PWs) bands (ev): -8.2321 -8.2321 -8.2218 -8.2218 -8.2066 -8.2066 -8.1926 -8.1926 -7.4295 -7.4295 -7.4064 -7.4064 -7.3751 -7.3751 -7.3525 -7.3525 -7.3156 -7.3156 -7.3021 -7.3021 -6.0242 -6.0242 -5.9793 -5.9793 0.9456 0.9456 1.6462 1.6462 2.1704 2.1704 2.5886 2.5886 3.4218 3.4218 4.0513 4.0513 4.7299 4.7299 5.0676 5.0676 8.1975 8.1975 9.0739 9.0739 10.5225 10.5226 10.8796 10.8796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0398-0.0000 ( 4047 PWs) bands (ev): -8.2311 -8.2311 -8.2067 -8.2067 -8.1993 -8.1993 -8.1917 -8.1917 -7.4118 -7.4118 -7.3860 -7.3860 -7.3684 -7.3684 -7.3281 -7.3281 -7.3241 -7.3241 -7.2892 -7.2892 -6.3668 -6.3668 -6.1737 -6.1737 0.2938 0.2938 2.1826 2.1826 3.1884 3.1884 3.6622 3.6622 4.0152 4.0152 4.4737 4.4737 5.2992 5.2992 5.8476 5.8476 7.8682 7.8682 8.7467 8.7467 9.8060 9.8060 10.2381 10.2381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0398 0.2857 ( 4064 PWs) bands (ev): -8.2285 -8.2285 -8.2103 -8.2103 -8.2009 -8.2009 -8.1892 -8.1892 -7.4116 -7.4116 -7.3887 -7.3887 -7.3611 -7.3611 -7.3387 -7.3387 -7.3181 -7.3181 -7.2976 -7.2976 -6.2949 -6.2949 -6.1361 -6.1361 0.3909 0.3909 1.7604 1.7604 2.7163 2.7163 3.6105 3.6105 4.2853 4.2853 4.5173 4.5173 5.4351 5.4351 5.8408 5.8408 7.9927 7.9927 8.3004 8.3004 9.5851 9.5851 9.8135 9.8135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0398 0.5714 ( 4076 PWs) bands (ev): -8.2254 -8.2254 -8.2147 -8.2147 -8.1999 -8.1999 -8.1894 -8.1894 -7.4063 -7.4063 -7.3838 -7.3838 -7.3696 -7.3696 -7.3476 -7.3476 -7.3154 -7.3154 -7.3045 -7.3045 -6.1552 -6.1552 -6.0925 -6.0925 0.5748 0.5748 0.9887 0.9887 2.6898 2.6898 3.3365 3.3365 4.4163 4.4163 4.6142 4.6142 5.4464 5.4464 5.7219 5.7219 7.6337 7.6337 8.0192 8.0192 9.9599 9.9599 10.1520 10.1520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1539 0.0000 ( 4046 PWs) bands (ev): -8.2323 -8.2323 -8.2073 -8.2073 -8.1988 -8.1988 -8.1942 -8.1942 -7.4192 -7.4192 -7.3856 -7.3856 -7.3664 -7.3664 -7.3328 -7.3328 -7.3192 -7.3192 -7.2898 -7.2898 -6.4948 -6.4948 -6.1193 -6.1193 0.7363 0.7363 2.5120 2.5120 3.0207 3.0207 3.5326 3.5326 3.8434 3.8434 4.4569 4.4569 5.0123 5.0123 5.3922 5.3922 8.1457 8.1457 9.4862 9.4862 9.9296 9.9296 10.5023 10.5024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1539 0.2857 ( 4077 PWs) bands (ev): -8.2282 -8.2282 -8.2105 -8.2105 -8.1974 -8.1974 -8.1900 -8.1900 -7.4121 -7.4121 -7.3832 -7.3832 -7.3590 -7.3590 -7.3354 -7.3354 -7.3181 -7.3181 -7.2967 -7.2967 -6.4227 -6.4227 -6.1122 -6.1122 0.5923 0.5923 1.7412 1.7412 3.0601 3.0601 3.7653 3.7653 4.0502 4.0502 4.5632 4.5632 5.2759 5.2759 5.8613 5.8613 7.8968 7.8968 8.4519 8.4519 9.9039 9.9039 10.4087 10.4089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1539 0.5714 ( 4074 PWs) bands (ev): -8.2207 -8.2207 -8.2152 -8.2152 -8.1927 -8.1927 -8.1878 -8.1878 -7.3951 -7.3951 -7.3818 -7.3818 -7.3506 -7.3506 -7.3412 -7.3412 -7.3154 -7.3154 -7.3073 -7.3073 -6.2610 -6.2610 -6.1379 -6.1379 0.4411 0.4411 0.7893 0.7893 3.5539 3.5539 3.9619 3.9619 4.3260 4.3260 4.7304 4.7304 5.3182 5.3182 5.9903 5.9903 7.5599 7.5599 8.5679 8.5679 9.1040 9.1040 9.4234 9.4234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1445-0.0000 ( 4052 PWs) bands (ev): -8.2297 -8.2297 -8.2074 -8.2074 -8.1990 -8.1990 -8.1958 -8.1958 -7.4143 -7.4143 -7.3866 -7.3866 -7.3658 -7.3658 -7.3342 -7.3342 -7.3173 -7.3173 -7.2892 -7.2892 -6.4981 -6.4981 -6.0270 -6.0270 0.4865 0.4865 2.0201 2.0201 3.1484 3.1484 3.7026 3.7026 3.8195 3.8195 4.4621 4.4621 5.2199 5.2199 5.5033 5.5033 8.6364 8.6364 8.9421 8.9421 9.7608 9.7608 10.0719 10.0719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1445 0.2857 ( 4060 PWs) bands (ev): -8.2272 -8.2272 -8.2115 -8.2115 -8.2005 -8.2005 -8.1925 -8.1925 -7.4152 -7.4152 -7.3855 -7.3855 -7.3603 -7.3603 -7.3445 -7.3445 -7.3160 -7.3160 -7.2973 -7.2973 -6.4030 -6.4030 -6.0162 -6.0162 0.5842 0.5842 1.7365 1.7365 2.8382 2.8382 3.4206 3.4206 3.7911 3.7911 4.6061 4.6061 5.2818 5.2818 5.7592 5.7592 8.1659 8.1659 8.9568 8.9568 9.2991 9.2991 9.9829 9.9829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1445 0.5714 ( 4065 PWs) bands (ev): -8.2238 -8.2238 -8.2173 -8.2173 -8.1981 -8.1981 -8.1925 -8.1925 -7.4082 -7.4082 -7.3871 -7.3871 -7.3677 -7.3677 -7.3475 -7.3475 -7.3169 -7.3169 -7.3065 -7.3065 -6.1982 -6.1982 -6.0461 -6.0461 0.7478 0.7478 1.0980 1.0980 2.7956 2.7956 3.2973 3.2973 3.9808 3.9808 4.4260 4.4260 5.0954 5.0954 5.5130 5.5130 8.2968 8.2968 8.3777 8.3777 9.5673 9.5673 10.1057 10.1057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2984 0.2857 ( 4074 PWs) bands (ev): -8.2236 -8.2236 -8.2142 -8.2142 -8.2039 -8.2039 -8.1945 -8.1945 -7.4169 -7.4169 -7.3895 -7.3895 -7.3581 -7.3581 -7.3459 -7.3459 -7.3152 -7.3152 -7.2985 -7.2985 -6.4936 -6.4936 -5.9059 -5.9059 1.0435 1.0435 1.8009 1.8009 2.5500 2.5500 2.9498 2.9498 3.5954 3.5954 4.5419 4.5419 5.2298 5.2298 5.7580 5.7580 8.1966 8.1966 8.9148 8.9148 9.5550 9.5550 10.4303 10.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2984 0.5714 ( 4068 PWs) bands (ev): -8.2222 -8.2222 -8.2166 -8.2166 -8.2052 -8.2052 -8.1912 -8.1912 -7.4172 -7.4172 -7.3822 -7.3822 -7.3676 -7.3676 -7.3472 -7.3472 -7.3233 -7.3233 -7.3073 -7.3073 -6.2345 -6.2345 -6.0045 -6.0045 1.1312 1.1312 1.3267 1.3267 2.7870 2.7870 3.1647 3.1647 3.4441 3.4441 4.1227 4.1227 4.8591 4.8591 5.1452 5.1452 8.5028 8.5028 8.8664 8.8664 9.7559 9.7559 9.9314 9.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5968 0.2857 ( 4069 PWs) bands (ev): -8.2266 -8.2266 -8.2139 -8.2139 -8.2046 -8.2046 -8.1927 -8.1927 -7.4203 -7.4203 -7.3888 -7.3888 -7.3665 -7.3665 -7.3478 -7.3478 -7.3147 -7.3147 -7.2977 -7.2977 -6.2653 -6.2653 -5.9793 -5.9793 0.3510 0.3510 1.5783 1.5783 2.7965 2.7965 3.3852 3.3852 3.7169 3.7169 4.4905 4.4905 4.9347 4.9347 5.5231 5.5231 8.6052 8.6052 8.8514 8.8514 9.3459 9.3459 9.9712 9.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5968 0.5714 ( 4082 PWs) bands (ev): -8.2303 -8.2303 -8.2255 -8.2255 -8.2041 -8.2041 -8.1945 -8.1945 -7.4315 -7.4315 -7.4074 -7.4074 -7.3749 -7.3749 -7.3519 -7.3519 -7.3159 -7.3159 -7.3034 -7.3034 -6.0560 -6.0560 -5.9463 -5.9463 1.0350 1.0350 1.7638 1.7638 2.3633 2.3633 2.8134 2.8134 3.1554 3.1554 3.4848 3.4848 4.5596 4.5596 4.9608 4.9608 8.6999 8.6999 9.2195 9.2195 10.2953 10.2953 10.8422 10.8422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.2215 0.2857 ( 4074 PWs) bands (ev): -8.2236 -8.2236 -8.2142 -8.2142 -8.2039 -8.2039 -8.1945 -8.1945 -7.4169 -7.4169 -7.3895 -7.3895 -7.3581 -7.3581 -7.3459 -7.3459 -7.3152 -7.3152 -7.2985 -7.2985 -6.4936 -6.4936 -5.9059 -5.9059 1.0435 1.0435 1.8010 1.8010 2.5500 2.5500 2.9498 2.9498 3.5954 3.5954 4.5419 4.5419 5.2298 5.2298 5.7580 5.7580 8.1966 8.1966 8.9148 8.9148 9.5550 9.5550 10.4303 10.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.2215 0.5714 ( 4068 PWs) bands (ev): -8.2222 -8.2222 -8.2166 -8.2166 -8.2052 -8.2052 -8.1912 -8.1912 -7.4172 -7.4172 -7.3822 -7.3822 -7.3676 -7.3676 -7.3472 -7.3472 -7.3233 -7.3233 -7.3073 -7.3073 -6.2345 -6.2345 -6.0045 -6.0045 1.1312 1.1312 1.3267 1.3267 2.7870 2.7870 3.1647 3.1647 3.4441 3.4441 4.1227 4.1227 4.8591 4.8591 5.1452 5.1452 8.5028 8.5028 8.8664 8.8664 9.7559 9.7559 9.9314 9.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5199 0.2857 ( 4075 PWs) bands (ev): -8.2256 -8.2256 -8.2140 -8.2140 -8.2076 -8.2076 -8.1917 -8.1917 -7.4168 -7.4168 -7.3992 -7.3992 -7.3628 -7.3628 -7.3432 -7.3432 -7.3170 -7.3170 -7.2984 -7.2984 -6.2948 -6.2948 -5.9460 -5.9460 0.4288 0.4288 1.6989 1.6989 2.6329 2.6329 3.1117 3.1117 3.7405 3.7405 4.4382 4.4382 5.1980 5.1980 5.5302 5.5302 8.2879 8.2879 8.5582 8.5582 9.7045 9.7045 10.4237 10.4237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5199 0.5714 ( 4065 PWs) bands (ev): -8.2311 -8.2311 -8.2227 -8.2227 -8.2099 -8.2099 -8.1914 -8.1914 -7.4383 -7.4383 -7.4000 -7.4000 -7.3752 -7.3752 -7.3523 -7.3523 -7.3194 -7.3194 -7.3022 -7.3022 -6.0677 -6.0677 -5.9337 -5.9337 1.1098 1.1098 1.9132 1.9132 2.3546 2.3546 2.6977 2.6977 3.2233 3.2233 3.5499 3.5499 4.2655 4.2655 4.6642 4.6642 8.9190 8.9190 9.4793 9.4793 10.7185 10.7185 10.8438 10.8438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.8183 0.2857 ( 4059 PWs) bands (ev): -8.2277 -8.2277 -8.2119 -8.2119 -8.2059 -8.2059 -8.1907 -8.1907 -7.4159 -7.4159 -7.3955 -7.3955 -7.3647 -7.3647 -7.3443 -7.3443 -7.3155 -7.3155 -7.2979 -7.2979 -6.1845 -6.1845 -6.0659 -6.0659 0.1959 0.1959 1.6416 1.6416 2.8201 2.8201 3.3866 3.3866 4.0585 4.0585 4.3231 4.3231 5.0703 5.0703 5.5665 5.5665 8.0359 8.0359 9.2594 9.2594 9.4721 9.4721 9.7521 9.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.8183 0.5714 ( 4068 PWs) bands (ev): -8.2321 -8.2321 -8.2218 -8.2218 -8.2066 -8.2066 -8.1926 -8.1926 -7.4295 -7.4295 -7.4064 -7.4064 -7.3751 -7.3751 -7.3525 -7.3525 -7.3156 -7.3156 -7.3021 -7.3021 -6.0242 -6.0242 -5.9793 -5.9793 0.9456 0.9456 1.6462 1.6462 2.1704 2.1704 2.5886 2.5886 3.4218 3.4218 4.0513 4.0513 4.7299 4.7299 5.0676 5.0676 8.1975 8.1975 9.0739 9.0739 10.5225 10.5226 10.8796 10.8796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3754 0.2857 ( 4060 PWs) bands (ev): -8.2272 -8.2272 -8.2115 -8.2115 -8.2005 -8.2005 -8.1925 -8.1925 -7.4152 -7.4152 -7.3855 -7.3855 -7.3603 -7.3603 -7.3445 -7.3445 -7.3160 -7.3160 -7.2973 -7.2973 -6.4030 -6.4030 -6.0162 -6.0162 0.5842 0.5842 1.7365 1.7365 2.8382 2.8382 3.4206 3.4206 3.7911 3.7911 4.6061 4.6061 5.2818 5.2818 5.7592 5.7592 8.1659 8.1659 8.9568 8.9568 9.2991 9.2991 9.9829 9.9829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3754 0.5714 ( 4065 PWs) bands (ev): -8.2238 -8.2238 -8.2173 -8.2173 -8.1981 -8.1981 -8.1925 -8.1925 -7.4082 -7.4082 -7.3871 -7.3871 -7.3677 -7.3677 -7.3475 -7.3475 -7.3169 -7.3169 -7.3065 -7.3065 -6.1982 -6.1982 -6.0461 -6.0461 0.7478 0.7478 1.0980 1.0980 2.7956 2.7956 3.2973 3.2973 3.9808 3.9808 4.4260 4.4260 5.0954 5.0954 5.5130 5.5130 8.2968 8.2968 8.3777 8.3777 9.5673 9.5673 10.1057 10.1057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0769 0.2857 ( 4045 PWs) bands (ev): -8.2252 -8.2252 -8.2122 -8.2122 -8.1990 -8.1990 -8.1952 -8.1952 -7.4145 -7.4145 -7.3859 -7.3859 -7.3572 -7.3572 -7.3416 -7.3416 -7.3134 -7.3134 -7.2976 -7.2976 -6.5536 -6.5536 -5.9551 -5.9551 0.9712 0.9712 1.8859 1.8859 2.8312 2.8312 3.4443 3.4443 3.8896 3.8896 4.3221 4.3221 4.8099 4.8099 5.6867 5.6867 8.3906 8.3906 9.4785 9.4785 9.8165 9.8165 10.4517 10.4519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0769 0.5714 ( 4064 PWs) bands (ev): -8.2190 -8.2190 -8.2150 -8.2150 -8.1949 -8.1949 -8.1919 -8.1919 -7.3974 -7.3974 -7.3847 -7.3847 -7.3497 -7.3497 -7.3417 -7.3417 -7.3206 -7.3206 -7.3116 -7.3116 -6.3139 -6.3139 -6.0767 -6.0767 0.7810 0.7810 1.0540 1.0540 3.1676 3.1676 3.6595 3.6595 4.0292 4.0292 4.3610 4.3610 5.3003 5.3003 5.9468 5.9468 7.7287 7.7287 8.6641 8.6641 8.8488 8.8488 9.1536 9.1536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.4430 0.2857 ( 4069 PWs) bands (ev): -8.2266 -8.2266 -8.2139 -8.2139 -8.2046 -8.2046 -8.1927 -8.1927 -7.4203 -7.4203 -7.3888 -7.3888 -7.3665 -7.3665 -7.3478 -7.3478 -7.3147 -7.3147 -7.2977 -7.2977 -6.2653 -6.2653 -5.9793 -5.9793 0.3510 0.3510 1.5783 1.5783 2.7965 2.7965 3.3852 3.3852 3.7169 3.7169 4.4905 4.4905 4.9347 4.9347 5.5231 5.5231 8.6052 8.6052 8.8514 8.8514 9.3459 9.3459 9.9712 9.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.4430 0.5714 ( 4082 PWs) bands (ev): -8.2303 -8.2303 -8.2255 -8.2255 -8.2041 -8.2041 -8.1945 -8.1945 -7.4315 -7.4315 -7.4074 -7.4074 -7.3749 -7.3749 -7.3519 -7.3519 -7.3159 -7.3159 -7.3034 -7.3034 -6.0560 -6.0560 -5.9463 -5.9463 1.0350 1.0350 1.7638 1.7638 2.3633 2.3633 2.8134 2.8134 3.1554 3.1554 3.4848 3.4848 4.5596 4.5596 4.9608 4.9608 8.6999 8.6999 9.2195 9.2195 10.2953 10.2953 10.8422 10.8422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.7414 0.2857 ( 4059 PWs) bands (ev): -8.2277 -8.2277 -8.2119 -8.2119 -8.2059 -8.2059 -8.1907 -8.1907 -7.4159 -7.4159 -7.3955 -7.3955 -7.3647 -7.3647 -7.3443 -7.3443 -7.3155 -7.3155 -7.2979 -7.2979 -6.1845 -6.1845 -6.0659 -6.0659 0.1959 0.1959 1.6416 1.6416 2.8201 2.8201 3.3866 3.3866 4.0585 4.0585 4.3231 4.3231 5.0703 5.0703 5.5665 5.5665 8.0359 8.0359 9.2594 9.2594 9.4721 9.4721 9.7521 9.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.7414 0.5714 ( 4068 PWs) bands (ev): -8.2321 -8.2321 -8.2218 -8.2218 -8.2066 -8.2066 -8.1926 -8.1926 -7.4295 -7.4295 -7.4064 -7.4064 -7.3751 -7.3751 -7.3525 -7.3525 -7.3156 -7.3156 -7.3021 -7.3021 -6.0242 -6.0242 -5.9793 -5.9793 0.9456 0.9456 1.6462 1.6462 2.1704 2.1704 2.5886 2.5886 3.4218 3.4218 4.0513 4.0513 4.7299 4.7299 5.0676 5.0676 8.1975 8.1975 9.0739 9.0739 10.5225 10.5226 10.8796 10.8796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-1.0398 0.2857 ( 4064 PWs) bands (ev): -8.2285 -8.2285 -8.2103 -8.2103 -8.2009 -8.2009 -8.1892 -8.1892 -7.4116 -7.4116 -7.3887 -7.3887 -7.3611 -7.3611 -7.3387 -7.3387 -7.3181 -7.3181 -7.2976 -7.2976 -6.2949 -6.2949 -6.1361 -6.1361 0.3909 0.3909 1.7604 1.7604 2.7163 2.7163 3.6105 3.6105 4.2853 4.2853 4.5173 4.5173 5.4351 5.4351 5.8408 5.8408 7.9927 7.9927 8.3004 8.3004 9.5851 9.5851 9.8135 9.8135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-1.0398 0.5714 ( 4076 PWs) bands (ev): -8.2254 -8.2254 -8.2147 -8.2147 -8.1999 -8.1999 -8.1894 -8.1894 -7.4063 -7.4063 -7.3838 -7.3838 -7.3696 -7.3696 -7.3476 -7.3476 -7.3154 -7.3154 -7.3045 -7.3045 -6.1552 -6.1552 -6.0925 -6.0925 0.5748 0.5748 0.9887 0.9887 2.6898 2.6898 3.3365 3.3365 4.4163 4.4163 4.6142 4.6142 5.4464 5.4464 5.7219 5.7219 7.6337 7.6337 8.0192 8.0192 9.9599 9.9599 10.1520 10.1520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1539 0.2857 ( 4077 PWs) bands (ev): -8.2282 -8.2282 -8.2105 -8.2105 -8.1974 -8.1974 -8.1900 -8.1900 -7.4121 -7.4121 -7.3832 -7.3832 -7.3590 -7.3590 -7.3354 -7.3354 -7.3181 -7.3181 -7.2967 -7.2967 -6.4227 -6.4227 -6.1122 -6.1122 0.5923 0.5923 1.7412 1.7412 3.0601 3.0601 3.7653 3.7653 4.0502 4.0502 4.5632 4.5632 5.2759 5.2759 5.8613 5.8613 7.8968 7.8968 8.4519 8.4519 9.9039 9.9039 10.4087 10.4088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1539 0.5714 ( 4074 PWs) bands (ev): -8.2207 -8.2207 -8.2152 -8.2152 -8.1927 -8.1927 -8.1878 -8.1878 -7.3951 -7.3951 -7.3818 -7.3818 -7.3506 -7.3506 -7.3412 -7.3412 -7.3154 -7.3154 -7.3073 -7.3073 -6.2610 -6.2610 -6.1379 -6.1379 0.4411 0.4411 0.7893 0.7893 3.5539 3.5539 3.9619 3.9619 4.3260 4.3260 4.7304 4.7304 5.3182 5.3182 5.9903 5.9903 7.5599 7.5599 8.5679 8.5679 9.1040 9.1040 9.4234 9.4234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1445 0.2857 ( 4060 PWs) bands (ev): -8.2272 -8.2272 -8.2115 -8.2115 -8.2005 -8.2005 -8.1925 -8.1925 -7.4152 -7.4152 -7.3855 -7.3855 -7.3603 -7.3603 -7.3445 -7.3445 -7.3160 -7.3160 -7.2973 -7.2973 -6.4030 -6.4030 -6.0162 -6.0162 0.5842 0.5842 1.7365 1.7365 2.8382 2.8382 3.4206 3.4206 3.7911 3.7911 4.6061 4.6061 5.2818 5.2818 5.7592 5.7592 8.1659 8.1659 8.9568 8.9568 9.2991 9.2991 9.9829 9.9829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1445 0.5714 ( 4065 PWs) bands (ev): -8.2238 -8.2238 -8.2173 -8.2173 -8.1981 -8.1981 -8.1925 -8.1925 -7.4082 -7.4082 -7.3871 -7.3871 -7.3677 -7.3677 -7.3475 -7.3475 -7.3169 -7.3169 -7.3065 -7.3065 -6.1982 -6.1982 -6.0461 -6.0461 0.7478 0.7478 1.0980 1.0980 2.7956 2.7956 3.2973 3.2973 3.9808 3.9808 4.4260 4.4260 5.0954 5.0954 5.5130 5.5130 8.2968 8.2968 8.3777 8.3777 9.5673 9.5673 10.1057 10.1057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7142 ev ! total energy = -347.23864780 Ry Harris-Foulkes estimate = -347.23864779 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.97468329 Ry hartree contribution = 81.85551135 Ry xc contribution = -123.86028488 Ry ewald contribution = -194.25919098 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file InI.save init_run : 10.16s CPU 19.46s WALL ( 1 calls) electrons : 150.98s CPU 153.67s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 5.39s WALL ( 1 calls) potinit : 0.58s CPU 1.66s WALL ( 1 calls) Called by electrons: c_bands : 128.43s CPU 129.36s WALL ( 11 calls) sum_band : 19.62s CPU 19.96s WALL ( 11 calls) v_of_rho : 0.39s CPU 1.03s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.38s CPU 0.73s WALL ( 11 calls) newd : 2.59s CPU 2.73s WALL ( 11 calls) mix_rho : 0.27s CPU 1.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.53s WALL ( 1449 calls) cegterg : 122.17s CPU 122.90s WALL ( 693 calls) Called by sum_band: sum_band:bec : 2.40s CPU 2.63s WALL ( 693 calls) addusdens : 0.73s CPU 0.73s WALL ( 11 calls) Called by *egterg: h_psi : 74.09s CPU 75.68s WALL ( 2524 calls) s_psi : 8.33s CPU 8.50s WALL ( 2524 calls) g_psi : 0.11s CPU 0.19s WALL ( 1768 calls) cdiaghg : 23.04s CPU 22.76s WALL ( 2398 calls) cegterg:over : 8.77s CPU 8.18s WALL ( 1768 calls) cegterg:upda : 1.04s CPU 1.64s WALL ( 1768 calls) cegterg:last : 0.58s CPU 0.83s WALL ( 693 calls) Called by h_psi: h_psi:vloc : 58.61s CPU 59.65s WALL ( 2524 calls) h_psi:vnl : 15.39s CPU 15.85s WALL ( 2524 calls) add_vuspsi : 5.60s CPU 6.34s WALL ( 2524 calls) General routines calbec : 13.40s CPU 12.90s WALL ( 3217 calls) fft : 0.60s CPU 1.94s WALL ( 335 calls) ffts : 0.06s CPU 0.19s WALL ( 88 calls) fftw : 67.03s CPU 67.90s WALL ( 401152 calls) interpolate : 0.23s CPU 0.37s WALL ( 88 calls) Parallel routines fft_scatter : 39.00s CPU 39.68s WALL ( 401575 calls) PWSCF : 2m52.54s CPU 3m30.48s WALL This run was terminated on: 11: 9:59 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=