Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:47 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 32 14 4 1124 321 55 Max 33 15 5 1131 342 59 Sum 1175 531 155 40555 12087 2025 bravais-lattice index = 14 lattice parameter (alat) = 7.6345 a.u. unit-cell volume = 638.1252 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 242.0000 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)= 7.634493 celldm(2)= 1.044554 celldm(3)= 1.376238 celldm(4)= 0.069756 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.044554 0.000000 ) a(3) = ( 0.000000 0.096001 1.372885 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.957346 -0.066944 ) b(3) = ( 0.000000 0.000000 0.728393 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 72 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1456786), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2913572), wk = 0.0081633 k( 4) = ( 0.0000000 0.1367637 -0.0095635), wk = 0.0081633 k( 5) = ( 0.0000000 0.1367637 0.1361152), wk = 0.0081633 k( 6) = ( 0.0000000 0.1367637 0.2817938), wk = 0.0081633 k( 7) = ( 0.0000000 0.1367637 -0.3009207), wk = 0.0081633 k( 8) = ( 0.0000000 0.1367637 -0.1552421), wk = 0.0081633 k( 9) = ( 0.0000000 0.2735274 -0.0191269), wk = 0.0081633 k( 10) = ( 0.0000000 0.2735274 0.1265517), wk = 0.0081633 k( 11) = ( 0.0000000 0.2735274 0.2722303), wk = 0.0081633 k( 12) = ( 0.0000000 0.2735274 -0.3104841), wk = 0.0081633 k( 13) = ( 0.0000000 0.2735274 -0.1648055), wk = 0.0081633 k( 14) = ( 0.0000000 0.4102911 -0.0286904), wk = 0.0081633 k( 15) = ( 0.0000000 0.4102911 0.1169883), wk = 0.0081633 k( 16) = ( 0.0000000 0.4102911 0.2626669), wk = 0.0081633 k( 17) = ( 0.0000000 0.4102911 -0.3200476), wk = 0.0081633 k( 18) = ( 0.0000000 0.4102911 -0.1743690), wk = 0.0081633 k( 19) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 -0.0000000 0.1456786), wk = 0.0163265 k( 21) = ( 0.1428571 -0.0000000 0.2913572), wk = 0.0163265 k( 22) = ( 0.1428571 0.1367637 -0.0095635), wk = 0.0163265 k( 23) = ( 0.1428571 0.1367637 0.1361152), wk = 0.0163265 k( 24) = ( 0.1428571 0.1367637 0.2817938), wk = 0.0163265 k( 25) = ( 0.1428571 0.1367637 -0.3009207), wk = 0.0163265 k( 26) = ( 0.1428571 0.1367637 -0.1552421), wk = 0.0163265 k( 27) = ( 0.1428571 0.2735274 -0.0191269), wk = 0.0163265 k( 28) = ( 0.1428571 0.2735274 0.1265517), wk = 0.0163265 k( 29) = ( 0.1428571 0.2735274 0.2722303), wk = 0.0163265 k( 30) = ( 0.1428571 0.2735274 -0.3104841), wk = 0.0163265 k( 31) = ( 0.1428571 0.2735274 -0.1648055), wk = 0.0163265 k( 32) = ( 0.1428571 0.4102911 -0.0286904), wk = 0.0163265 k( 33) = ( 0.1428571 0.4102911 0.1169883), wk = 0.0163265 k( 34) = ( 0.1428571 0.4102911 0.2626669), wk = 0.0163265 k( 35) = ( 0.1428571 0.4102911 -0.3200476), wk = 0.0163265 k( 36) = ( 0.1428571 0.4102911 -0.1743690), wk = 0.0163265 k( 37) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 -0.0000000 0.1456786), wk = 0.0163265 k( 39) = ( 0.2857143 -0.0000000 0.2913572), wk = 0.0163265 k( 40) = ( 0.2857143 0.1367637 -0.0095635), wk = 0.0163265 k( 41) = ( 0.2857143 0.1367637 0.1361152), wk = 0.0163265 k( 42) = ( 0.2857143 0.1367637 0.2817938), wk = 0.0163265 k( 43) = ( 0.2857143 0.1367637 -0.3009207), wk = 0.0163265 k( 44) = ( 0.2857143 0.1367637 -0.1552421), wk = 0.0163265 k( 45) = ( 0.2857143 0.2735274 -0.0191269), wk = 0.0163265 k( 46) = ( 0.2857143 0.2735274 0.1265517), wk = 0.0163265 k( 47) = ( 0.2857143 0.2735274 0.2722303), wk = 0.0163265 k( 48) = ( 0.2857143 0.2735274 -0.3104841), wk = 0.0163265 k( 49) = ( 0.2857143 0.2735274 -0.1648055), wk = 0.0163265 k( 50) = ( 0.2857143 0.4102911 -0.0286904), wk = 0.0163265 k( 51) = ( 0.2857143 0.4102911 0.1169883), wk = 0.0163265 k( 52) = ( 0.2857143 0.4102911 0.2626669), wk = 0.0163265 k( 53) = ( 0.2857143 0.4102911 -0.3200476), wk = 0.0163265 k( 54) = ( 0.2857143 0.4102911 -0.1743690), wk = 0.0163265 k( 55) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 -0.0000000 0.1456786), wk = 0.0163265 k( 57) = ( 0.4285714 -0.0000000 0.2913572), wk = 0.0163265 k( 58) = ( 0.4285714 0.1367637 -0.0095635), wk = 0.0163265 k( 59) = ( 0.4285714 0.1367637 0.1361152), wk = 0.0163265 k( 60) = ( 0.4285714 0.1367637 0.2817938), wk = 0.0163265 k( 61) = ( 0.4285714 0.1367637 -0.3009207), wk = 0.0163265 k( 62) = ( 0.4285714 0.1367637 -0.1552421), wk = 0.0163265 k( 63) = ( 0.4285714 0.2735274 -0.0191269), wk = 0.0163265 k( 64) = ( 0.4285714 0.2735274 0.1265517), wk = 0.0163265 k( 65) = ( 0.4285714 0.2735274 0.2722303), wk = 0.0163265 k( 66) = ( 0.4285714 0.2735274 -0.3104841), wk = 0.0163265 k( 67) = ( 0.4285714 0.2735274 -0.1648055), wk = 0.0163265 k( 68) = ( 0.4285714 0.4102911 -0.0286904), wk = 0.0163265 k( 69) = ( 0.4285714 0.4102911 0.1169883), wk = 0.0163265 k( 70) = ( 0.4285714 0.4102911 0.2626669), wk = 0.0163265 k( 71) = ( 0.4285714 0.4102911 -0.3200476), wk = 0.0163265 k( 72) = ( 0.4285714 0.4102911 -0.1743690), wk = 0.0163265 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0081633 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0081633 k( 7) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0081633 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0081633 k( 10) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0081633 k( 12) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0081633 k( 13) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0081633 k( 14) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0081633 k( 15) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0081633 k( 16) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0081633 k( 17) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0081633 k( 18) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0081633 k( 19) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 -0.0000000 0.2000000), wk = 0.0163265 k( 21) = ( 0.1428571 -0.0000000 0.4000000), wk = 0.0163265 k( 22) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 23) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0163265 k( 24) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0163265 k( 25) = ( 0.1428571 0.1428571 -0.4000000), wk = 0.0163265 k( 26) = ( 0.1428571 0.1428571 -0.2000000), wk = 0.0163265 k( 27) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0163265 k( 28) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0163265 k( 29) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0163265 k( 30) = ( 0.1428571 0.2857143 -0.4000000), wk = 0.0163265 k( 31) = ( 0.1428571 0.2857143 -0.2000000), wk = 0.0163265 k( 32) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0163265 k( 33) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0163265 k( 34) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0163265 k( 35) = ( 0.1428571 0.4285714 -0.4000000), wk = 0.0163265 k( 36) = ( 0.1428571 0.4285714 -0.2000000), wk = 0.0163265 k( 37) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 -0.0000000 0.2000000), wk = 0.0163265 k( 39) = ( 0.2857143 -0.0000000 0.4000000), wk = 0.0163265 k( 40) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0163265 k( 41) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0163265 k( 42) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0163265 k( 43) = ( 0.2857143 0.1428571 -0.4000000), wk = 0.0163265 k( 44) = ( 0.2857143 0.1428571 -0.2000000), wk = 0.0163265 k( 45) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 46) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0163265 k( 47) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0163265 k( 48) = ( 0.2857143 0.2857143 -0.4000000), wk = 0.0163265 k( 49) = ( 0.2857143 0.2857143 -0.2000000), wk = 0.0163265 k( 50) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0163265 k( 51) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0163265 k( 52) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0163265 k( 53) = ( 0.2857143 0.4285714 -0.4000000), wk = 0.0163265 k( 54) = ( 0.2857143 0.4285714 -0.2000000), wk = 0.0163265 k( 55) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0163265 k( 57) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0163265 k( 58) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0163265 k( 59) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0163265 k( 60) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0163265 k( 61) = ( 0.4285714 0.1428571 -0.4000000), wk = 0.0163265 k( 62) = ( 0.4285714 0.1428571 -0.2000000), wk = 0.0163265 k( 63) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0163265 k( 64) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0163265 k( 65) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0163265 k( 66) = ( 0.4285714 0.2857143 -0.4000000), wk = 0.0163265 k( 67) = ( 0.4285714 0.2857143 -0.2000000), wk = 0.0163265 k( 68) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 69) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0163265 k( 70) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0163265 k( 71) = ( 0.4285714 0.4285714 -0.4000000), wk = 0.0163265 k( 72) = ( 0.4285714 0.4285714 -0.2000000), wk = 0.0163265 Dense grid: 40555 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 12087 G-vectors FFT dimensions: ( 25, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 84, 28) NL pseudopotentials 0.09 Mb ( 42, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1125) G-vector shells 0.01 Mb ( 1100) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 84, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.12 Mb ( 136, 2, 28) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 19.99766, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 14.5 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.61E-05, avg # of iterations = 4.5 total cpu time spent up to now is 8.0 secs total energy = -79.35236529 Ry Harris-Foulkes estimate = -79.35367829 Ry estimated scf accuracy < 0.01327080 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 9.9 secs total energy = -79.35269015 Ry Harris-Foulkes estimate = -79.35293527 Ry estimated scf accuracy < 0.00129827 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 3.3 total cpu time spent up to now is 12.8 secs total energy = -79.35281140 Ry Harris-Foulkes estimate = -79.35314988 Ry estimated scf accuracy < 0.00072100 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 2.1 total cpu time spent up to now is 15.1 secs total energy = -79.35298884 Ry Harris-Foulkes estimate = -79.35299364 Ry estimated scf accuracy < 0.00002835 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.9 total cpu time spent up to now is 17.8 secs total energy = -79.35300363 Ry Harris-Foulkes estimate = -79.35300036 Ry estimated scf accuracy < 0.00000251 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.3 total cpu time spent up to now is 20.4 secs total energy = -79.35300600 Ry Harris-Foulkes estimate = -79.35300530 Ry estimated scf accuracy < 0.00000074 Ry iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 23.2 secs total energy = -79.35300372 Ry Harris-Foulkes estimate = -79.35300829 Ry estimated scf accuracy < 0.00000026 Ry iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 26.2 secs total energy = -79.35301087 Ry Harris-Foulkes estimate = -79.35300566 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 3.0 total cpu time spent up to now is 29.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1507 PWs) bands (ev): -5.5176 -5.5176 -0.4491 -0.4491 1.7734 1.7734 2.2382 2.2382 4.2610 4.2610 4.5252 4.5252 6.0716 6.0716 7.2995 7.2995 8.7674 8.7674 9.9437 9.9437 11.6655 11.6655 11.6657 11.6657 12.3080 12.3080 13.5358 13.5377 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 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 0.1457 ( 1521 PWs) bands (ev): -5.4367 -5.4367 -1.0559 -1.0559 1.8179 1.8179 2.9085 2.9085 4.4974 4.4974 4.8302 4.8302 6.0437 6.0437 6.8788 6.8788 8.3788 8.3788 9.6957 9.6957 11.3958 11.3958 11.9749 11.9749 12.6107 12.6107 13.2285 13.2285 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2914 ( 1518 PWs) bands (ev): -5.2867 -5.2867 -1.7601 -1.7601 1.9036 1.9036 3.4667 3.4667 4.7243 4.7243 5.8798 5.8798 6.2497 6.2497 6.4910 6.4910 7.8023 7.8023 8.9583 8.9583 10.6218 10.6218 11.0314 11.0314 13.0906 13.0906 13.4572 13.4572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1368-0.0096 ( 1518 PWs) bands (ev): -5.3424 -5.3424 -0.3191 -0.3191 0.5156 0.5156 2.8398 2.8398 4.4108 4.4108 4.6298 4.6298 5.9930 5.9930 7.8188 7.8188 8.8923 8.8923 9.2897 9.2897 11.0244 11.0244 11.6898 11.6898 12.0346 12.0346 12.4464 12.4464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1368 0.1361 ( 1521 PWs) bands (ev): -5.2729 -5.2729 -0.8147 -0.8147 0.6068 0.6068 3.3687 3.3687 4.6115 4.6115 4.7109 4.7109 5.6242 5.6242 7.5767 7.5767 8.6247 8.6247 10.0300 10.0300 11.2878 11.2878 11.6416 11.6416 12.0246 12.0246 12.7636 12.7636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1368 0.2818 ( 1512 PWs) bands (ev): -5.1211 -5.1211 -1.5581 -1.5581 0.7530 0.7530 3.7071 3.7071 4.8251 4.8251 5.2965 5.2965 6.2559 6.2559 7.3810 7.3810 8.0500 8.0500 9.5322 9.5322 10.6702 10.6702 11.5828 11.5828 11.9671 11.9671 12.4503 12.4503 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1368-0.3009 ( 1504 PWs) bands (ev): -5.1049 -5.1049 -1.6342 -1.6342 0.7232 0.7232 3.9154 3.9154 4.8476 4.8476 5.2565 5.2565 6.5537 6.5537 7.5437 7.5437 8.0144 8.0144 8.9683 8.9683 10.3930 10.3930 11.4508 11.4508 11.8497 11.8497 12.4471 12.4471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1368-0.1552 ( 1510 PWs) bands (ev): -5.2510 -5.2510 -0.9958 -0.9958 0.6174 0.6174 3.6079 3.6079 4.7224 4.7224 4.7676 4.7676 5.9379 5.9379 7.6920 7.6920 8.5425 8.5425 9.0959 9.0959 11.0460 11.0460 11.3421 11.3421 11.9290 11.9290 12.4136 12.4136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2735-0.0191 ( 1508 PWs) bands (ev): -4.8206 -4.8206 -1.2220 -1.2220 0.2327 0.2327 3.0777 3.0777 3.9186 3.9186 5.2091 5.2091 6.4316 6.4316 7.5487 7.5487 9.1867 9.1867 9.4059 9.4059 9.7099 9.7099 10.3123 10.3123 12.4665 12.4665 13.2069 13.2069 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2735 0.1266 ( 1524 PWs) bands (ev): -4.7640 -4.7640 -1.0599 -1.0599 -0.2583 -0.2583 2.7122 2.7122 4.5063 4.5063 5.2810 5.2810 6.3253 6.3253 8.2768 8.2768 9.0826 9.0826 9.6336 9.6336 9.7375 9.7375 10.5890 10.5890 12.1455 12.1455 12.6735 12.6736 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 0.0587 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2735 0.2722 ( 1526 PWs) bands (ev): -4.6143 -4.6143 -1.0615 -1.0615 -0.8727 -0.8727 2.4218 2.4218 5.4449 5.4449 6.0400 6.0400 6.4898 6.4898 8.2730 8.2730 8.6889 8.6889 9.6561 9.6561 10.1180 10.1180 10.5190 10.5190 11.5529 11.5529 12.4007 12.4008 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 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2735-0.3105 ( 1512 PWs) bands (ev): -4.5817 -4.5817 -1.3265 -1.3265 -0.7732 -0.7732 2.6853 2.6853 5.4680 5.4680 5.8880 5.8880 7.1151 7.1151 8.3109 8.3109 8.6079 8.6079 9.3635 9.3635 9.5836 9.5836 9.9020 9.9020 11.5259 11.5259 12.7306 12.7307 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 0.7116 0.7116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2735-0.1648 ( 1509 PWs) bands (ev): -4.7200 -4.7200 -1.2823 -1.2823 -0.3377 -0.3377 3.2417 3.2417 4.7883 4.7883 5.3317 5.3317 6.2795 6.2795 8.0324 8.0324 8.9374 8.9374 9.2273 9.2273 9.5811 9.5811 10.0792 10.0792 12.1713 12.1713 13.0834 13.0834 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 0.7479 0.7479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4103-0.0287 ( 1524 PWs) bands (ev): -3.9841 -3.9841 -2.6627 -2.6627 0.9608 0.9608 2.1274 2.1274 4.4659 4.4659 5.9842 5.9842 6.3103 6.3103 7.3705 7.3705 7.7112 7.7112 8.5635 8.5635 10.4378 10.4378 11.4915 11.4915 11.9149 11.9149 12.9116 12.9116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4103 0.1170 ( 1513 PWs) bands (ev): -3.9459 -3.9459 -2.5209 -2.5209 0.5179 0.5179 1.5901 1.5901 5.0514 5.0514 6.1690 6.1690 7.1986 7.1986 7.4428 7.4428 7.8720 7.8720 8.7738 8.7738 10.1350 10.1350 11.1629 11.1629 11.4827 11.4827 12.0702 12.0702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4103 0.2627 ( 1519 PWs) bands (ev): -3.8155 -3.8155 -2.3423 -2.3423 -0.2739 -0.2739 1.1575 1.1575 6.3122 6.3122 6.6649 6.6649 7.2009 7.2009 8.1354 8.1354 8.5373 8.5373 8.9741 8.9741 9.4450 9.4450 10.9178 10.9178 11.1963 11.1963 11.2537 11.2537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4103-0.3200 ( 1511 PWs) bands (ev): -3.7722 -3.7722 -2.4140 -2.4140 -0.3723 -0.3723 1.3292 1.3292 6.3332 6.3332 6.6460 6.6460 7.7398 7.7398 8.0633 8.0633 8.3052 8.3052 8.7026 8.7026 9.3216 9.3216 10.3546 10.3546 11.2333 11.2333 11.4711 11.4711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4103-0.1744 ( 1512 PWs) bands (ev): -3.8846 -3.8846 -2.6160 -2.6160 0.2700 0.2700 1.9681 1.9681 5.4019 5.4019 6.2015 6.2015 6.6045 6.6045 7.7044 7.7044 7.8564 7.8564 8.5178 8.5178 9.9166 9.9166 10.8828 10.8828 11.7403 11.7403 12.2417 12.2417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 1523 PWs) bands (ev): -5.3248 -5.3248 -0.3047 -0.3047 0.8918 0.8918 2.3900 2.3900 4.3179 4.3179 4.5014 4.5014 6.5816 6.5816 7.3011 7.3011 8.8691 8.8691 9.2317 9.2317 11.1363 11.1363 11.2700 11.2700 12.1318 12.1318 12.3371 12.3371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1457 ( 1516 PWs) bands (ev): -5.2438 -5.2438 -0.8881 -0.8881 0.9290 0.9290 2.9847 2.9847 4.4964 4.4964 4.8920 4.8920 6.0905 6.0905 7.1487 7.1487 8.6479 8.6479 9.5900 9.5900 11.1157 11.1157 11.3116 11.3116 11.9104 11.9104 12.7165 12.7165 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 0.6064 0.6064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.2914 ( 1512 PWs) bands (ev): -5.0938 -5.0938 -1.5812 -1.5812 1.0304 1.0304 3.3815 3.3815 4.7189 4.7189 5.5286 5.5286 6.3721 6.3721 6.9410 6.9410 8.1627 8.1627 9.3508 9.3508 10.6520 10.6520 11.5092 11.5092 11.8624 11.8624 12.2465 12.2465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1368-0.0096 ( 1516 PWs) bands (ev): -5.1503 -5.1503 -0.2141 -0.2141 0.3795 0.3795 2.3381 2.3381 3.7198 3.7198 5.5983 5.5983 6.2110 6.2110 7.5044 7.5044 8.6035 8.6035 9.2649 9.2649 9.7954 9.7954 11.3075 11.3075 12.6265 12.6265 13.4608 13.4608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1368 0.1361 ( 1516 PWs) bands (ev): -5.0807 -5.0807 -0.6480 -0.6480 0.3656 0.3656 2.6459 2.6459 4.3337 4.3337 5.1580 5.1580 5.9492 5.9492 7.2314 7.2314 9.0472 9.0472 9.5859 9.5859 10.1117 10.1117 11.7945 11.7945 12.2531 12.2531 13.0942 13.0942 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 0.6761 0.6761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1368 0.2818 ( 1512 PWs) bands (ev): -4.9290 -4.9290 -1.3806 -1.3806 0.4911 0.4911 2.8872 2.8872 4.6326 4.6326 5.6006 5.6006 6.2959 6.2959 7.0604 7.0604 9.0806 9.0806 9.5401 9.5401 9.8881 9.8881 11.3907 11.3907 12.0165 12.0166 12.7698 12.7698 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 0.9837 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1368-0.3009 ( 1509 PWs) bands (ev): -4.9127 -4.9127 -1.4591 -1.4591 0.4915 0.4915 2.8701 2.8701 4.7880 4.7880 5.6423 5.6423 6.7288 6.7288 7.0498 7.0498 8.8885 8.8885 9.2568 9.2568 9.4866 9.4866 11.3616 11.3616 12.2192 12.2192 12.6723 12.6723 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1368-0.1552 ( 1523 PWs) bands (ev): -5.0589 -5.0589 -0.8412 -0.8412 0.4249 0.4249 2.6223 2.6223 4.5779 4.5779 5.3978 5.3978 6.2864 6.2864 7.1832 7.1832 8.8882 8.8882 9.2722 9.2722 9.4583 9.4583 11.6050 11.6050 12.4971 12.4971 13.1326 13.1326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2735-0.0191 ( 1510 PWs) bands (ev): -4.6313 -4.6313 -1.1435 -1.1435 0.3952 0.3952 2.4388 2.4388 4.0196 4.0196 4.5942 4.5942 7.0355 7.0355 7.2679 7.2679 8.0759 8.0759 8.3662 8.3662 10.9220 10.9220 11.3313 11.3313 11.7795 11.7795 12.6047 12.6047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2735 0.1266 ( 1515 PWs) bands (ev): -4.5749 -4.5749 -0.9908 -0.9908 -0.0937 -0.0937 2.3700 2.3700 4.1550 4.1550 4.6399 4.6399 6.8890 6.8890 7.3670 7.3670 8.3721 8.3721 9.2437 9.2437 10.6251 10.6251 11.2690 11.2690 11.8215 11.8215 12.6153 12.6153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2735 0.2722 ( 1512 PWs) bands (ev): -4.4254 -4.4254 -0.9442 -0.9442 -0.7514 -0.7514 2.2987 2.2987 3.9472 3.9472 6.1157 6.1157 6.5251 6.5251 7.5919 7.5919 8.4674 8.4674 9.9011 9.9011 10.3325 10.3325 11.3373 11.3373 11.4552 11.4552 12.8179 12.8179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2735-0.3105 ( 1519 PWs) bands (ev): -4.3928 -4.3928 -1.2009 -1.2009 -0.6504 -0.6504 2.4850 2.4850 3.9408 3.9408 6.1999 6.1999 7.1266 7.1266 7.4437 7.4437 8.2786 8.2786 9.1575 9.1575 10.3544 10.3544 11.1239 11.1239 11.5509 11.5509 12.8464 12.8464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2735-0.1648 ( 1507 PWs) bands (ev): -4.5308 -4.5308 -1.1935 -1.1935 -0.1748 -0.1748 2.6031 2.6031 4.2925 4.2925 5.1843 5.1843 6.9387 6.9387 7.3010 7.3010 7.8598 7.8598 8.5947 8.5947 10.7001 10.7001 11.6545 11.6545 11.8536 11.8536 12.7886 12.7886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4103-0.0287 ( 1512 PWs) bands (ev): -3.8022 -3.8022 -2.5090 -2.5090 1.0767 1.0767 2.0966 2.0966 4.2942 4.2942 4.8181 4.8181 5.7555 5.7555 6.3262 6.3262 8.7516 8.7516 9.4715 9.4715 10.0219 10.0219 10.7367 10.7367 12.1342 12.1342 13.0139 13.0139 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4103 0.1170 ( 1512 PWs) bands (ev): -3.7642 -3.7642 -2.3701 -2.3701 0.6480 0.6480 1.6698 1.6698 4.3444 4.3444 4.9539 4.9539 6.2284 6.2284 7.2420 7.2420 8.6644 8.6644 9.3598 9.3598 9.5381 9.5381 11.0224 11.0224 12.2089 12.2089 13.1338 13.1338 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 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4103 0.2627 ( 1510 PWs) bands (ev): -3.6344 -3.6344 -2.1967 -2.1967 -0.1129 -0.1129 1.2822 1.2822 4.3881 4.3881 5.6626 5.6626 6.9436 6.9436 7.4444 7.4444 9.0065 9.0065 9.4742 9.4742 9.8467 9.8467 11.1164 11.1164 11.6329 11.6329 12.9131 12.9131 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4103-0.3200 ( 1511 PWs) bands (ev): -3.5913 -3.5913 -2.2670 -2.2670 -0.2075 -0.2075 1.4463 1.4463 4.3343 4.3343 5.8074 5.8074 6.8582 6.8582 7.8435 7.8435 8.5030 8.5030 9.4578 9.4578 9.8631 9.8631 10.8245 10.8245 11.6938 11.6938 12.7206 12.7206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4103-0.1744 ( 1509 PWs) bands (ev): -3.7031 -3.7031 -2.4636 -2.4636 0.4161 0.4161 2.0077 2.0077 4.2158 4.2158 5.5794 5.5794 6.0874 6.0874 6.8755 6.8755 8.1592 8.1592 9.5105 9.5105 9.8929 9.8929 10.8284 10.8284 12.5259 12.5259 12.9189 12.9189 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 1515 PWs) bands (ev): -4.7482 -4.7482 -0.9297 -0.9297 0.3555 0.3555 2.6659 2.6659 4.2274 4.2274 4.9087 4.9087 6.0841 6.0841 7.3615 7.3615 9.0851 9.0851 9.1764 9.1764 9.5971 9.5971 9.8711 9.8711 12.7772 12.7772 13.2359 13.2359 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 0.4773 0.4773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1457 ( 1511 PWs) bands (ev): -4.6673 -4.6673 -0.9125 -0.9125 -0.1787 -0.1787 2.7902 2.7902 4.6941 4.6941 5.0736 5.0736 5.8664 5.8664 7.8556 7.8556 8.9618 8.9618 9.2114 9.2114 9.5774 9.5774 9.9640 9.9640 12.5409 12.5409 12.8067 12.8067 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 0.7954 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.2914 ( 1514 PWs) bands (ev): -4.5174 -4.5174 -1.1452 -1.1452 -0.5021 -0.5021 2.5315 2.5315 5.1738 5.1738 5.3454 5.3454 6.8246 6.8246 7.7491 7.7491 8.6774 8.6774 9.2105 9.2105 9.8632 9.8632 10.1451 10.1451 11.9775 11.9775 12.5210 12.5210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1368-0.0096 ( 1513 PWs) bands (ev): -4.5767 -4.5767 -0.9131 -0.9131 0.4926 0.4926 2.0492 2.0492 4.1319 4.1319 4.8244 4.8244 6.5050 6.5050 6.9291 6.9291 7.9540 7.9540 8.5180 8.5180 10.7687 10.7687 11.1258 11.1258 11.7197 11.7197 12.6212 12.6212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1368 0.1361 ( 1514 PWs) bands (ev): -4.5074 -4.5074 -0.8602 -0.8602 -0.0189 -0.0189 2.2715 2.2715 4.2754 4.2754 4.8485 4.8485 6.1832 6.1832 6.9954 6.9954 8.3962 8.3962 8.8281 8.8281 10.4126 10.4126 11.4366 11.4366 11.8816 11.8816 12.7193 12.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1368 0.2818 ( 1514 PWs) bands (ev): -4.3562 -4.3562 -0.9893 -0.9893 -0.4747 -0.4747 2.2697 2.2697 3.9268 3.9268 5.7812 5.7812 6.4094 6.4094 7.2200 7.2200 8.4429 8.4429 9.6880 9.6880 10.1556 10.1556 11.3177 11.3177 11.6492 11.6492 12.4521 12.4521 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1368-0.3009 ( 1508 PWs) bands (ev): -4.3399 -4.3399 -1.0666 -1.0666 -0.4450 -0.4450 2.1615 2.1615 3.9889 3.9889 5.9440 5.9440 6.8938 6.8938 7.2014 7.2014 8.1284 8.1284 9.3931 9.3931 10.4615 10.4615 11.1753 11.1753 11.7363 11.7363 12.4284 12.4284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1368-0.1552 ( 1512 PWs) bands (ev): -4.4855 -4.4855 -0.9141 -0.9141 -0.0705 -0.0705 2.1185 2.1185 4.4355 4.4355 5.1160 5.1160 6.5511 6.5511 7.0057 7.0057 8.1240 8.1240 8.8585 8.8585 10.5756 10.5756 11.2987 11.2987 11.6337 11.6337 12.5894 12.5894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2735-0.0191 ( 1515 PWs) bands (ev): -4.0701 -4.0701 -1.1923 -1.1923 0.8431 0.8431 1.2981 1.2981 4.4004 4.4004 4.5494 4.5494 5.3152 5.3152 6.1211 6.1211 7.6015 7.6015 9.5372 9.5372 9.9115 9.9115 10.6572 10.6572 12.7827 12.7827 13.2966 13.2966 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 0.9868 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2735 0.1266 ( 1505 PWs) bands (ev): -4.0142 -4.0142 -1.0929 -1.0929 0.3803 0.3803 1.4800 1.4800 3.9386 3.9386 4.5696 4.5696 5.4929 5.4929 5.9928 5.9928 8.4789 8.4789 9.1397 9.1397 10.2784 10.2784 11.2595 11.2595 12.9290 12.9290 14.0300 14.0300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2735 0.2722 ( 1512 PWs) bands (ev): -3.8662 -3.8662 -1.0068 -1.0068 -0.2732 -0.2732 1.5972 1.5972 3.4274 3.4274 4.7991 4.7991 5.2114 5.2114 7.0589 7.0589 8.5581 8.5581 10.1327 10.1327 10.5418 10.5418 11.9088 11.9088 12.8318 12.8318 13.3058 13.3058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2735-0.3105 ( 1518 PWs) bands (ev): -3.8339 -3.8339 -1.1031 -1.1031 -0.2907 -0.2907 1.5590 1.5590 3.4864 3.4864 4.9507 4.9507 5.2662 5.2662 7.2719 7.2719 8.9782 8.9782 9.4862 9.4862 10.4074 10.4074 11.8093 11.8093 12.7057 12.7057 13.1063 13.1063 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2735-0.1648 ( 1507 PWs) bands (ev): -3.9705 -3.9705 -1.1856 -1.1856 0.2711 0.2711 1.3847 1.3847 4.0846 4.0846 5.1993 5.1993 5.4341 5.4341 6.0420 6.0420 8.1685 8.1685 9.3072 9.3072 10.2226 10.2226 11.2606 11.2606 12.6695 12.6695 13.0757 13.0757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4103-0.0287 ( 1507 PWs) bands (ev): -3.2743 -3.2743 -2.1181 -2.1181 1.2020 1.2020 1.4949 1.4949 3.5756 3.5756 4.0835 4.0835 5.2407 5.2407 6.3942 6.3942 7.1281 7.1281 8.0496 8.0496 10.1959 10.1959 11.6022 11.6022 12.5533 12.5533 13.9352 13.9352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4103 0.1170 ( 1508 PWs) bands (ev): -3.2370 -3.2370 -1.9941 -1.9941 0.8723 0.8723 1.5280 1.5280 3.2044 3.2044 3.6916 3.6916 5.8806 5.8806 6.2404 6.2404 7.4424 7.4424 8.2967 8.2967 10.8719 10.8719 12.1896 12.1896 13.1367 13.1367 13.9706 13.9706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4103 0.2627 ( 1503 PWs) bands (ev): -3.1100 -3.1100 -1.8425 -1.8425 0.3188 0.3188 1.3873 1.3873 2.8874 2.8874 3.8199 3.8199 5.2662 5.2662 6.4751 6.4751 8.3233 8.3233 9.9280 9.9280 11.6492 11.6492 12.4965 12.4965 13.5035 13.5035 13.7688 13.7688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4103-0.3200 ( 1506 PWs) bands (ev): -3.0679 -3.0679 -1.9025 -1.9025 0.2437 0.2437 1.4615 1.4615 2.8721 2.8721 3.8934 3.8934 5.2050 5.2050 6.6038 6.6038 8.8598 8.8598 9.2120 9.2120 11.6509 11.6509 12.2936 12.2936 13.5815 13.5815 13.8812 13.8812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4103-0.1744 ( 1507 PWs) bands (ev): -3.1773 -3.1773 -2.0757 -2.0757 0.7640 0.7640 1.5182 1.5182 3.2462 3.2462 3.9240 3.9240 5.7332 5.7332 6.6280 6.6280 7.3203 7.3203 8.1029 8.1029 11.0539 11.0539 12.2143 12.2143 12.4634 12.4634 14.0075 14.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 1520 PWs) bands (ev): -3.7960 -3.7960 -2.4932 -2.4932 1.1537 1.1537 2.1617 2.1617 4.4934 4.4934 5.3904 5.3904 6.2711 6.2711 6.5926 6.5926 7.7038 7.7038 8.1158 8.1158 10.5562 10.5562 10.6522 10.6522 12.0447 12.0447 12.3002 12.3002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1457 ( 1519 PWs) bands (ev): -3.7160 -3.7160 -2.4171 -2.4171 0.6082 0.6082 1.7428 1.7428 5.2326 5.2326 5.8427 5.8427 6.2925 6.2925 6.9730 6.9730 7.8452 7.8452 8.2977 8.2977 10.0076 10.0076 10.5092 10.5092 11.5646 11.5646 12.1120 12.1120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.2914 ( 1518 PWs) bands (ev): -3.5678 -3.5678 -2.2785 -2.2785 -0.0475 -0.0475 1.1618 1.1618 6.0095 6.0095 6.2117 6.2117 7.0225 7.0225 7.4611 7.4611 8.1343 8.1343 8.4983 8.4983 9.8157 9.8157 10.2314 10.2314 11.4014 11.4014 11.5245 11.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1368-0.0096 ( 1517 PWs) bands (ev): -3.6340 -3.6340 -2.3613 -2.3613 1.2471 1.2471 1.9969 1.9969 4.1986 4.1986 4.7909 4.7909 5.4184 5.4184 6.3411 6.3411 8.0535 8.0535 9.2732 9.2732 9.5413 9.5413 10.6054 10.6054 12.3136 12.3136 13.0731 13.0731 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 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1368 0.1361 ( 1516 PWs) bands (ev): -3.5656 -3.5656 -2.2955 -2.2955 0.8001 0.8001 1.8068 1.8068 4.0546 4.0546 4.8803 4.8803 6.2032 6.2032 6.8883 6.8883 7.7580 7.7580 8.8108 8.8108 9.3691 9.3691 10.5749 10.5749 12.9847 12.9847 13.5341 13.5341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1368 0.2818 ( 1510 PWs) bands (ev): -3.4168 -3.4168 -2.1584 -2.1584 0.1289 0.1289 1.2759 1.2759 4.1785 4.1785 5.3210 5.3210 6.6087 6.6087 7.3080 7.3080 8.4923 8.4923 9.1749 9.1749 9.6755 9.6755 10.5985 10.5985 12.2091 12.2091 12.6937 12.6937 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1368-0.3009 ( 1516 PWs) bands (ev): -3.4010 -3.4010 -2.1465 -2.1465 0.0654 0.0654 1.1914 1.1914 4.2059 4.2059 5.3853 5.3853 6.7567 6.7567 7.3774 7.3774 8.8356 8.8356 9.3706 9.3706 9.6657 9.6657 10.4542 10.4542 12.2610 12.2610 12.4371 12.4371 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 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1368-0.1552 ( 1523 PWs) bands (ev): -3.5442 -3.5442 -2.2786 -2.2786 0.6604 0.6604 1.6297 1.6297 4.2145 4.2145 5.2489 5.2489 5.9620 5.9620 6.7977 6.7977 8.3959 8.3959 9.1246 9.1246 9.7437 9.7437 10.5955 10.5955 12.1755 12.1755 12.6538 12.6538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2735-0.0191 ( 1512 PWs) bands (ev): -3.1670 -3.1670 -2.0393 -2.0393 1.2230 1.2230 1.3572 1.3572 3.7174 3.7174 3.9201 3.9201 5.4403 5.4403 6.1487 6.1487 6.9761 6.9761 7.9049 7.9049 10.3430 10.3430 11.1203 11.1203 12.4098 12.4098 13.4368 13.4368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2735 0.1266 ( 1514 PWs) bands (ev): -3.1123 -3.1123 -1.9828 -1.9828 1.0715 1.0715 1.4060 1.4060 3.3325 3.3325 3.5469 3.5469 5.5870 5.5870 6.2259 6.2259 7.2394 7.2394 7.8760 7.8760 11.4518 11.4518 11.7566 11.7566 13.1835 13.1835 13.5064 13.5064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2735 0.2722 ( 1508 PWs) bands (ev): -2.9695 -2.9695 -1.8579 -1.8579 0.5328 0.5328 1.2644 1.2644 2.9559 2.9559 3.6120 3.6120 5.1086 5.1086 6.2053 6.2053 8.5505 8.5505 9.4573 9.4573 11.7415 11.7415 12.5533 12.5533 12.9432 12.9432 13.7694 13.7694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2735-0.3105 ( 1507 PWs) bands (ev): -2.9391 -2.9391 -1.8433 -1.8433 0.4172 0.4172 1.1241 1.1241 2.9880 2.9880 3.6706 3.6706 5.2938 5.2938 6.3827 6.3827 9.0510 9.0510 9.5210 9.5210 11.4343 11.4343 11.9161 11.9161 12.6234 12.6234 13.4049 13.4049 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2735-0.1648 ( 1507 PWs) bands (ev): -3.0710 -3.0710 -1.9610 -1.9610 0.8568 0.8568 1.1719 1.1719 3.3590 3.3590 3.7468 3.7468 5.9323 5.9323 6.3787 6.3787 7.7874 7.7874 8.0810 8.0810 10.6092 10.6092 11.4069 11.4069 12.3907 12.3907 13.5562 13.5562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4103-0.0287 ( 1496 PWs) bands (ev): -2.4963 -2.4963 -1.9069 -1.9069 0.5872 0.5872 0.9473 0.9473 3.5348 3.5348 3.9901 3.9901 5.4821 5.4821 5.8298 5.8298 6.6633 6.6633 6.8909 6.8909 9.6130 9.6130 10.2850 10.2850 14.6078 14.6078 15.7347 15.7347 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 0.2207 0.2207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4103 0.1170 ( 1501 PWs) bands (ev): -2.4571 -2.4571 -1.8347 -1.8347 0.6425 0.6425 1.0527 1.0527 3.0800 3.0800 3.3672 3.3672 4.9451 4.9451 5.5104 5.5104 7.1826 7.1826 7.9759 7.9759 10.6255 10.6255 11.4765 11.4765 14.6127 14.6127 15.5249 15.5249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4103 0.2627 ( 1504 PWs) bands (ev): -2.3384 -2.3384 -1.7201 -1.7201 0.7107 0.7107 0.9809 0.9809 2.6817 2.6817 2.7742 2.7742 4.2602 4.2602 4.9882 4.9882 8.9241 8.9241 9.6559 9.6559 12.3360 12.3360 13.1317 13.1317 14.0471 14.0471 14.3472 14.3472 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 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4103-0.3200 ( 1499 PWs) bands (ev): -2.3043 -2.3043 -1.7309 -1.7309 0.7039 0.7039 0.8440 0.8440 2.6397 2.6397 2.8724 2.8724 4.2939 4.2939 5.1062 5.1062 9.3690 9.3690 9.5093 9.5093 11.9476 11.9476 12.5079 12.5079 13.8252 13.8252 14.5735 14.5735 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4103-0.1744 ( 1494 PWs) bands (ev): -2.4085 -2.4085 -1.8508 -1.8508 0.6764 0.6764 0.8167 0.8167 3.0161 3.0161 3.4904 3.4904 4.9918 4.9918 5.7557 5.7557 7.5710 7.5710 7.8932 7.8932 10.3858 10.3858 10.8751 10.8751 14.5403 14.5403 15.7322 15.7322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5959 ev ! total energy = -79.35301340 Ry Harris-Foulkes estimate = -79.35301114 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 18.71173294 Ry hartree contribution = 2.34246873 Ry xc contribution = -49.70378786 Ry ewald contribution = -50.70329835 Ry smearing contrib. (-TS) = -0.00012887 Ry convergence has been achieved in 9 iterations Writing output data file Sb.save init_run : 0.74s CPU 0.82s WALL ( 1 calls) electrons : 26.32s CPU 27.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.64s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.78s CPU 21.58s WALL ( 10 calls) sum_band : 5.02s CPU 5.08s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.51s CPU 0.52s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 1512 calls) cegterg : 19.71s CPU 20.20s WALL ( 720 calls) Called by sum_band: sum_band:bec : 2.84s CPU 2.87s WALL ( 720 calls) addusdens : 0.19s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 10.61s CPU 10.90s WALL ( 2836 calls) s_psi : 0.97s CPU 1.07s WALL ( 2836 calls) g_psi : 0.04s CPU 0.02s WALL ( 2044 calls) cdiaghg : 6.83s CPU 7.06s WALL ( 2692 calls) cegterg:over : 0.50s CPU 0.50s WALL ( 2044 calls) cegterg:upda : 0.34s CPU 0.36s WALL ( 2044 calls) cegterg:last : 0.18s CPU 0.15s WALL ( 720 calls) cdiaghg:chol : 0.37s CPU 0.38s WALL ( 2692 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 2692 calls) cdiaghg:para : 0.52s CPU 0.49s WALL ( 5384 calls) Called by h_psi: h_psi:vloc : 8.11s CPU 8.48s WALL ( 2836 calls) h_psi:vnl : 2.47s CPU 2.41s WALL ( 2836 calls) add_vuspsi : 1.25s CPU 1.36s WALL ( 2836 calls) General routines calbec : 1.50s CPU 1.37s WALL ( 3556 calls) fft : 0.05s CPU 0.05s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 8.99s CPU 9.31s WALL ( 276212 calls) interpolate : 0.02s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 5.36s CPU 5.53s WALL ( 276596 calls) PWSCF : 29.16s CPU 32.32s WALL This run was terminated on: 21:12:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=