Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:22:29 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 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 50 43 12 1435 1129 176 Max 51 44 13 1440 1151 180 Sum 1813 1573 451 51733 41049 6375 bravais-lattice index = 14 lattice parameter (alat) = 8.4410 a.u. unit-cell volume = 425.2743 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 374.0000 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)= 8.441016 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 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 PseudoPot. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Mn 15.00 54.93800 Mn( 1.00) Sn 14.00 118.71000 Sn( 1.00) W 14.00 183.84000 W( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 51733 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 41049 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 310, 70) NL pseudopotentials 0.32 Mb ( 155, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1440) G-vector shells 0.00 Mb ( 398) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 310, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.29 Mb ( 136, 2, 70) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 57.99729, renormalised to 58.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 46.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 13.2 secs total energy = -730.58473240 Ry Harris-Foulkes estimate = -731.04936164 Ry estimated scf accuracy < 0.65180840 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.7 total cpu time spent up to now is 23.1 secs total energy = -729.98530834 Ry Harris-Foulkes estimate = -731.23594502 Ry estimated scf accuracy < 4.75281020 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.4 total cpu time spent up to now is 32.5 secs total energy = -730.42905981 Ry Harris-Foulkes estimate = -731.15636936 Ry estimated scf accuracy < 4.95904652 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.5 total cpu time spent up to now is 40.6 secs total energy = -730.82029979 Ry Harris-Foulkes estimate = -730.84732745 Ry estimated scf accuracy < 0.08217469 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.7 total cpu time spent up to now is 48.3 secs total energy = -730.82947554 Ry Harris-Foulkes estimate = -730.83120013 Ry estimated scf accuracy < 0.00885894 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 2.7 total cpu time spent up to now is 55.4 secs total energy = -730.83014737 Ry Harris-Foulkes estimate = -730.83026134 Ry estimated scf accuracy < 0.00054367 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-07, avg # of iterations = 4.3 total cpu time spent up to now is 64.7 secs total energy = -730.83027927 Ry Harris-Foulkes estimate = -730.83028927 Ry estimated scf accuracy < 0.00002789 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 2.5 total cpu time spent up to now is 72.2 secs total energy = -730.83028250 Ry Harris-Foulkes estimate = -730.83028344 Ry estimated scf accuracy < 0.00000223 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 3.5 total cpu time spent up to now is 80.6 secs total energy = -730.83028311 Ry Harris-Foulkes estimate = -730.83028316 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 2.3 total cpu time spent up to now is 88.3 secs total energy = -730.83028313 Ry Harris-Foulkes estimate = -730.83028313 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 3.2 total cpu time spent up to now is 96.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5065 PWs) bands (ev): -60.8293 -60.8293 -60.8144 -60.8144 -56.7998 -56.7998 -30.6232 -30.6232 -30.6000 -30.6000 -29.4219 -29.4219 -29.4219 -29.4219 -29.3926 -29.3926 -29.3926 -29.3926 -28.1687 -28.1687 -18.3594 -18.3594 -18.3594 -18.3594 -4.3432 -4.3432 -4.3432 -4.3432 -3.3244 -3.3244 -3.3093 -3.3093 -3.3092 -3.3092 6.9843 6.9843 14.2888 14.2888 14.5057 14.5057 14.5057 14.5057 14.7027 14.7027 14.7027 14.7027 15.3523 15.3523 15.3523 15.3523 15.5788 15.5788 17.8771 17.8771 17.8771 17.8771 17.9545 17.9545 18.2463 18.2463 18.2463 18.2463 19.0553 19.0553 19.0553 19.0553 19.4666 19.4666 20.9630 20.9630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 5089 PWs) bands (ev): -60.8292 -60.8292 -60.8184 -60.8184 -56.7999 -56.7999 -30.6221 -30.6221 -30.6009 -30.6009 -29.4222 -29.4222 -29.4206 -29.4206 -29.3941 -29.3941 -29.3941 -29.3941 -28.1677 -28.1677 -18.3606 -18.3606 -18.3594 -18.3594 -4.3422 -4.3422 -4.3422 -4.3422 -3.3237 -3.3237 -3.3087 -3.3087 -3.3070 -3.3070 7.2346 7.2346 13.8927 13.8927 14.1241 14.1241 14.1334 14.1334 15.0468 15.0468 15.1411 15.1411 15.2421 15.2421 15.3942 15.3942 15.5194 15.5194 17.4854 17.4854 17.6646 17.6646 17.6838 17.6838 18.3324 18.3324 18.3721 18.3721 18.9429 18.9429 18.9830 18.9830 19.7785 19.7785 21.4298 21.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2212 0.2212 0.0646 0.0646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 5126 PWs) bands (ev): -60.8319 -60.8319 -60.8218 -60.8218 -56.8001 -56.8001 -30.6187 -30.6187 -30.6035 -30.6035 -29.4213 -29.4213 -29.4167 -29.4167 -29.3988 -29.3988 -29.3984 -29.3984 -28.1654 -28.1654 -18.3634 -18.3634 -18.3594 -18.3594 -4.3401 -4.3401 -4.3398 -4.3398 -3.3221 -3.3221 -3.3074 -3.3074 -3.3019 -3.3019 7.9371 7.9371 12.6587 12.6587 13.7569 13.7569 13.8339 13.8339 15.0644 15.0644 15.2442 15.2442 15.3557 15.3557 15.7408 15.7408 15.8820 15.8820 17.0904 17.0904 17.2858 17.2858 17.2939 17.2939 18.3331 18.3331 18.4286 18.4286 18.8380 18.8380 18.9710 18.9710 20.1771 20.1771 20.8280 20.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5153 PWs) bands (ev): -60.8322 -60.8322 -60.8266 -60.8266 -56.8002 -56.8002 -30.6137 -30.6137 -30.6079 -30.6079 -29.4177 -29.4177 -29.4112 -29.4112 -29.4054 -29.4054 -29.4044 -29.4044 -28.1636 -28.1636 -18.3655 -18.3655 -18.3594 -18.3594 -4.3384 -4.3384 -4.3379 -4.3379 -3.3207 -3.3207 -3.3063 -3.3063 -3.2979 -3.2979 8.8585 8.8585 11.2964 11.2964 13.6255 13.6255 13.6870 13.6870 15.1276 15.1276 15.2600 15.2600 15.3458 15.3458 16.1757 16.1757 16.3083 16.3083 16.8494 16.8494 17.0086 17.0086 17.0110 17.0110 18.2510 18.2510 18.3719 18.3719 18.8001 18.8001 19.0604 19.0604 19.3980 19.3980 20.5832 20.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5089 PWs) bands (ev): -60.8292 -60.8292 -60.8184 -60.8184 -56.7999 -56.7999 -30.6221 -30.6221 -30.6009 -30.6009 -29.4222 -29.4222 -29.4206 -29.4206 -29.3941 -29.3941 -29.3941 -29.3941 -28.1677 -28.1677 -18.3606 -18.3606 -18.3594 -18.3594 -4.3422 -4.3422 -4.3422 -4.3422 -3.3237 -3.3237 -3.3087 -3.3087 -3.3070 -3.3070 7.2346 7.2346 13.8927 13.8927 14.1241 14.1241 14.1334 14.1334 15.0468 15.0468 15.1411 15.1411 15.2421 15.2421 15.3942 15.3942 15.5194 15.5194 17.4854 17.4854 17.6646 17.6646 17.6838 17.6838 18.3324 18.3324 18.3721 18.3721 18.9429 18.9429 18.9830 18.9830 19.7785 19.7785 21.4298 21.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2213 0.2213 0.0646 0.0646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 5105 PWs) bands (ev): -60.8322 -60.8322 -60.8182 -60.8182 -56.7999 -56.7999 -30.6218 -30.6218 -30.6011 -30.6011 -29.4250 -29.4250 -29.4177 -29.4177 -29.3971 -29.3971 -29.3919 -29.3919 -28.1674 -28.1674 -18.3610 -18.3610 -18.3594 -18.3594 -4.3430 -4.3430 -4.3410 -4.3410 -3.3236 -3.3236 -3.3082 -3.3082 -3.3068 -3.3068 7.3144 7.3144 13.3621 13.3621 14.4954 14.4954 14.6617 14.6617 14.7906 14.7906 15.0684 15.0684 15.0925 15.0925 15.4001 15.4001 15.5634 15.5634 17.4868 17.4868 17.5520 17.5520 17.6199 17.6199 18.2272 18.2272 18.4561 18.4561 18.8163 18.8163 18.9533 18.9533 19.6691 19.6691 21.5606 21.5606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.8835 0.8835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 5138 PWs) bands (ev): -60.8319 -60.8319 -60.8243 -60.8243 -56.8001 -56.8001 -30.6194 -30.6194 -30.6029 -30.6029 -29.4266 -29.4266 -29.4133 -29.4133 -29.4022 -29.4022 -29.3929 -29.3929 -28.1655 -28.1655 -18.3630 -18.3630 -18.3596 -18.3596 -4.3419 -4.3419 -4.3392 -4.3392 -3.3226 -3.3226 -3.3071 -3.3071 -3.3036 -3.3036 7.8529 7.8529 12.6980 12.6980 14.0338 14.0338 14.2786 14.2786 14.8915 14.8915 15.2274 15.2274 15.3694 15.3694 15.5728 15.5728 15.6926 15.6926 17.1019 17.1019 17.2174 17.2174 17.4753 17.4753 18.2247 18.2247 18.4878 18.4878 18.6533 18.6533 18.8577 18.8577 20.0215 20.0215 20.7650 20.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 5134 PWs) bands (ev): -60.8312 -60.8312 -60.8241 -60.8241 -56.8002 -56.8002 -30.6152 -30.6152 -30.6065 -30.6065 -29.4245 -29.4245 -29.4098 -29.4098 -29.4069 -29.4069 -29.3972 -29.3972 -28.1635 -28.1635 -18.3649 -18.3649 -18.3599 -18.3599 -4.3397 -4.3397 -4.3380 -4.3380 -3.3211 -3.3211 -3.3062 -3.3062 -3.2999 -3.2999 8.6863 8.6863 11.7768 11.7768 13.4749 13.4749 13.9620 13.9620 14.9230 14.9230 15.2920 15.2920 15.3759 15.3759 16.0635 16.0635 16.2276 16.2276 16.8144 16.8144 16.9332 16.9332 17.2656 17.2656 18.2391 18.2391 18.4217 18.4217 18.6370 18.6370 18.8375 18.8375 19.4944 19.4944 20.4238 20.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5146 PWs) bands (ev): -60.8310 -60.8310 -60.8264 -60.8264 -56.8003 -56.8003 -30.6118 -30.6118 -30.6096 -30.6096 -29.4214 -29.4214 -29.4133 -29.4133 -29.4035 -29.4035 -29.4013 -29.4013 -28.1629 -28.1629 -18.3654 -18.3654 -18.3601 -18.3601 -4.3385 -4.3385 -4.3380 -4.3380 -3.3205 -3.3205 -3.3060 -3.3060 -3.2986 -3.2986 9.1105 9.1105 11.2837 11.2837 13.4368 13.4368 13.7375 13.7375 14.9475 14.9475 15.2671 15.2671 15.4232 15.4232 16.3111 16.3111 16.4422 16.4422 16.7692 16.7692 16.8695 16.8695 17.0083 17.0083 18.2387 18.2387 18.3655 18.3655 18.5940 18.5940 18.9276 18.9276 19.1947 19.1947 20.5802 20.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 5139 PWs) bands (ev): -60.8321 -60.8321 -60.8241 -60.8241 -56.8002 -56.8002 -30.6165 -30.6165 -30.6054 -30.6054 -29.4237 -29.4237 -29.4110 -29.4110 -29.4064 -29.4064 -29.3963 -29.3963 -28.1641 -28.1641 -18.3642 -18.3642 -18.3600 -18.3600 -4.3401 -4.3401 -4.3383 -4.3383 -3.3213 -3.3213 -3.3067 -3.3067 -3.3005 -3.3005 8.4044 8.4044 12.1469 12.1469 13.6319 13.6319 13.7656 13.7656 14.9418 14.9418 15.2443 15.2443 15.4029 15.4029 15.9811 15.9811 16.1271 16.1271 16.7736 16.7736 17.1440 17.1440 17.2010 17.2010 18.2340 18.2340 18.5217 18.5217 18.6172 18.6172 18.9703 18.9703 19.8960 19.8960 20.8585 20.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5132 PWs) bands (ev): -60.8336 -60.8336 -60.8215 -60.8215 -56.8000 -56.8000 -30.6202 -30.6202 -30.6023 -30.6023 -29.4241 -29.4241 -29.4166 -29.4166 -29.3994 -29.3994 -29.3938 -29.3938 -28.1663 -28.1663 -18.3621 -18.3621 -18.3596 -18.3596 -4.3418 -4.3418 -4.3401 -4.3401 -3.3228 -3.3228 -3.3078 -3.3078 -3.3043 -3.3043 7.6317 7.6317 13.1552 13.1552 13.7357 13.7357 14.4149 14.4149 14.8928 14.8928 15.1542 15.1542 15.3183 15.3183 15.5580 15.5580 15.6632 15.6632 17.1747 17.1747 17.3629 17.3629 17.4840 17.4840 18.2447 18.2447 18.6272 18.6272 18.7957 18.7957 18.8405 18.8405 20.2180 20.2180 21.4376 21.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5126 PWs) bands (ev): -60.8319 -60.8319 -60.8218 -60.8218 -56.8001 -56.8001 -30.6187 -30.6187 -30.6035 -30.6035 -29.4213 -29.4213 -29.4167 -29.4167 -29.3988 -29.3988 -29.3984 -29.3984 -28.1654 -28.1654 -18.3634 -18.3634 -18.3594 -18.3594 -4.3401 -4.3401 -4.3398 -4.3398 -3.3221 -3.3221 -3.3074 -3.3074 -3.3019 -3.3019 7.9371 7.9371 12.6587 12.6587 13.7569 13.7569 13.8339 13.8339 15.0644 15.0644 15.2442 15.2442 15.3557 15.3557 15.7408 15.7408 15.8819 15.8819 17.0904 17.0904 17.2858 17.2858 17.2939 17.2939 18.3331 18.3331 18.4286 18.4286 18.8380 18.8380 18.9710 18.9710 20.1771 20.1771 20.8280 20.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5138 PWs) bands (ev): -60.8319 -60.8319 -60.8243 -60.8243 -56.8001 -56.8001 -30.6194 -30.6194 -30.6029 -30.6029 -29.4266 -29.4266 -29.4133 -29.4133 -29.4022 -29.4022 -29.3929 -29.3929 -28.1655 -28.1655 -18.3630 -18.3630 -18.3596 -18.3596 -4.3419 -4.3419 -4.3392 -4.3392 -3.3226 -3.3226 -3.3071 -3.3071 -3.3036 -3.3036 7.8529 7.8529 12.6980 12.6980 14.0338 14.0338 14.2786 14.2786 14.8915 14.8915 15.2274 15.2274 15.3694 15.3694 15.5728 15.5728 15.6926 15.6926 17.1019 17.1019 17.2174 17.2174 17.4753 17.4753 18.2247 18.2247 18.4878 18.4878 18.6533 18.6533 18.8577 18.8577 20.0215 20.0215 20.7650 20.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 5097 PWs) bands (ev): -60.8276 -60.8276 -60.8207 -60.8207 -56.8001 -56.8001 -30.6185 -30.6185 -30.6034 -30.6034 -29.4316 -29.4316 -29.4081 -29.4081 -29.4065 -29.4065 -29.3902 -29.3902 -28.1644 -28.1644 -18.3641 -18.3641 -18.3594 -18.3594 -4.3426 -4.3426 -4.3384 -4.3384 -3.3228 -3.3228 -3.3052 -3.3052 -3.3047 -3.3047 8.1774 8.1774 12.2782 12.2782 14.3821 14.3821 14.6999 14.6999 15.0293 15.0293 15.1099 15.1099 15.1743 15.1743 15.4766 15.4766 15.6497 15.6497 17.0105 17.0105 17.1118 17.1118 17.5108 17.5108 18.1092 18.1092 18.2146 18.2146 18.4856 18.4856 18.7224 18.7224 19.4429 19.4429 20.6123 20.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 5144 PWs) bands (ev): -60.8313 -60.8313 -60.8257 -60.8257 -56.8003 -56.8003 -30.6161 -30.6161 -30.6055 -30.6055 -29.4328 -29.4328 -29.4120 -29.4120 -29.4032 -29.4032 -29.3914 -29.3914 -28.1628 -28.1628 -18.3653 -18.3653 -18.3599 -18.3599 -4.3416 -4.3416 -4.3381 -4.3381 -3.3221 -3.3221 -3.3055 -3.3055 -3.3026 -3.3026 8.7640 8.7640 12.0245 12.0245 13.6611 13.6611 14.5088 14.5088 14.6475 14.6475 15.3676 15.3676 15.4255 15.4255 15.6493 15.6493 16.0155 16.0155 16.8325 16.8325 16.9518 16.9518 17.4935 17.4935 17.9503 17.9503 18.2417 18.2417 18.4141 18.4141 18.6000 18.6000 19.1701 19.1701 19.8242 19.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5128 PWs) bands (ev): -60.8274 -60.8274 -60.8267 -60.8267 -56.8003 -56.8003 -30.6124 -30.6124 -30.6088 -30.6088 -29.4291 -29.4291 -29.4164 -29.4164 -29.3990 -29.3990 -29.3960 -29.3960 -28.1620 -28.1620 -18.3652 -18.3652 -18.3609 -18.3609 -4.3396 -4.3396 -4.3386 -4.3386 -3.3208 -3.3208 -3.3057 -3.3057 -3.3010 -3.3010 9.2160 9.2160 11.9544 11.9544 12.9358 12.9358 14.1564 14.1564 14.4446 14.4446 15.3002 15.3002 15.6756 15.6756 16.0370 16.0370 16.4685 16.4685 16.7099 16.7099 16.8425 16.8425 17.2341 17.2341 18.1045 18.1045 18.2536 18.2536 18.4897 18.4897 18.7425 18.7425 19.0304 19.0304 19.5010 19.5010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5160 PWs) bands (ev): -60.8333 -60.8333 -60.8268 -60.8268 -56.8003 -56.8003 -30.6130 -30.6130 -30.6085 -30.6085 -29.4255 -29.4255 -29.4150 -29.4150 -29.4030 -29.4030 -29.3965 -29.3965 -28.1626 -28.1626 -18.3646 -18.3646 -18.3610 -18.3610 -4.3395 -4.3395 -4.3381 -4.3381 -3.3205 -3.3205 -3.3060 -3.3060 -3.3003 -3.3003 9.0151 9.0151 11.9240 11.9240 13.1060 13.1060 13.7961 13.7961 14.6525 14.6525 15.2210 15.2210 15.8364 15.8364 16.0775 16.0775 16.4315 16.4315 16.6467 16.6467 16.8448 16.8448 17.0666 17.0666 18.2283 18.2283 18.3426 18.3426 18.4109 18.4109 19.0507 19.0507 19.3516 19.3516 19.7653 19.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 5139 PWs) bands (ev): -60.8321 -60.8321 -60.8241 -60.8241 -56.8002 -56.8002 -30.6165 -30.6165 -30.6054 -30.6054 -29.4237 -29.4237 -29.4110 -29.4110 -29.4064 -29.4064 -29.3963 -29.3963 -28.1641 -28.1641 -18.3642 -18.3642 -18.3600 -18.3600 -4.3401 -4.3401 -4.3383 -4.3383 -3.3213 -3.3213 -3.3067 -3.3067 -3.3005 -3.3005 8.4044 8.4044 12.1469 12.1469 13.6319 13.6319 13.7656 13.7656 14.9418 14.9418 15.2443 15.2443 15.4029 15.4029 15.9811 15.9811 16.1271 16.1271 16.7736 16.7736 17.1440 17.1440 17.2010 17.2010 18.2340 18.2340 18.5217 18.5217 18.6172 18.6172 18.9703 18.9703 19.8960 19.8960 20.8585 20.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5153 PWs) bands (ev): -60.8322 -60.8322 -60.8266 -60.8266 -56.8002 -56.8002 -30.6137 -30.6137 -30.6079 -30.6079 -29.4177 -29.4177 -29.4112 -29.4112 -29.4054 -29.4054 -29.4044 -29.4044 -28.1636 -28.1636 -18.3655 -18.3655 -18.3594 -18.3594 -4.3384 -4.3384 -4.3379 -4.3379 -3.3207 -3.3207 -3.3063 -3.3063 -3.2979 -3.2979 8.8585 8.8585 11.2965 11.2965 13.6255 13.6255 13.6870 13.6870 15.1276 15.1276 15.2600 15.2600 15.3458 15.3458 16.1757 16.1757 16.3083 16.3083 16.8494 16.8494 17.0086 17.0086 17.0110 17.0110 18.2510 18.2510 18.3719 18.3719 18.8001 18.8001 19.0604 19.0604 19.3980 19.3980 20.5832 20.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 5134 PWs) bands (ev): -60.8312 -60.8312 -60.8241 -60.8241 -56.8002 -56.8002 -30.6152 -30.6152 -30.6065 -30.6065 -29.4245 -29.4245 -29.4098 -29.4098 -29.4069 -29.4069 -29.3972 -29.3972 -28.1635 -28.1635 -18.3649 -18.3649 -18.3599 -18.3599 -4.3397 -4.3397 -4.3380 -4.3380 -3.3211 -3.3211 -3.3062 -3.3062 -3.2999 -3.2999 8.6863 8.6863 11.7768 11.7768 13.4749 13.4749 13.9620 13.9620 14.9230 14.9230 15.2920 15.2920 15.3759 15.3759 16.0635 16.0635 16.2275 16.2275 16.8144 16.8144 16.9332 16.9332 17.2656 17.2656 18.2391 18.2391 18.4217 18.4217 18.6370 18.6370 18.8375 18.8375 19.4944 19.4944 20.4238 20.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5144 PWs) bands (ev): -60.8313 -60.8313 -60.8257 -60.8257 -56.8003 -56.8003 -30.6161 -30.6161 -30.6055 -30.6055 -29.4328 -29.4328 -29.4120 -29.4120 -29.4032 -29.4032 -29.3914 -29.3914 -28.1628 -28.1628 -18.3653 -18.3653 -18.3599 -18.3599 -4.3416 -4.3416 -4.3381 -4.3381 -3.3221 -3.3221 -3.3055 -3.3055 -3.3026 -3.3026 8.7640 8.7640 12.0245 12.0245 13.6611 13.6611 14.5088 14.5088 14.6475 14.6475 15.3676 15.3676 15.4255 15.4255 15.6493 15.6493 16.0155 16.0155 16.8325 16.8325 16.9518 16.9518 17.4935 17.4935 17.9503 17.9503 18.2417 18.2417 18.4141 18.4141 18.6000 18.6000 19.1701 19.1701 19.8242 19.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5149 PWs) bands (ev): -60.8326 -60.8326 -60.8251 -60.8251 -56.8003 -56.8003 -30.6160 -30.6160 -30.6054 -30.6054 -29.4370 -29.4370 -29.4143 -29.4143 -29.4003 -29.4003 -29.3890 -29.3890 -28.1620 -28.1620 -18.3663 -18.3663 -18.3595 -18.3595 -4.3424 -4.3424 -4.3384 -4.3384 -3.3229 -3.3229 -3.3063 -3.3063 -3.3023 -3.3023 8.9996 8.9996 12.0795 12.0795 13.9039 13.9039 14.2160 14.2160 14.9185 14.9185 15.2633 15.2633 15.5105 15.5105 15.6345 15.6345 15.8158 15.8158 16.8876 16.8876 17.0816 17.0816 17.3083 17.3083 17.5905 17.5905 18.1982 18.1982 18.3185 18.3185 18.4506 18.4506 18.9486 18.9486 19.5373 19.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9850 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 5132 PWs) bands (ev): -60.8280 -60.8280 -60.8266 -60.8266 -56.8004 -56.8004 -30.6147 -30.6147 -30.6066 -30.6066 -29.4356 -29.4356 -29.4160 -29.4160 -29.3987 -29.3987 -29.3907 -29.3907 -28.1616 -28.1616 -18.3661 -18.3661 -18.3601 -18.3601 -4.3415 -4.3415 -4.3386 -4.3386 -3.3221 -3.3221 -3.3063 -3.3063 -3.3018 -3.3018 9.1816 9.1816 12.2920 12.2920 13.2555 13.2555 13.9978 13.9978 14.7398 14.7398 15.4345 15.4345 15.5021 15.5021 15.6928 15.6928 16.1604 16.1604 16.8385 16.8385 17.0246 17.0246 17.4881 17.4881 17.6045 17.6045 18.2659 18.2659 18.3551 18.3551 18.4687 18.4687 18.8384 18.8384 19.3065 19.3065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9590 0.9590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 5128 PWs) bands (ev): -60.8274 -60.8274 -60.8267 -60.8267 -56.8003 -56.8003 -30.6124 -30.6124 -30.6088 -30.6088 -29.4291 -29.4291 -29.4164 -29.4164 -29.3990 -29.3990 -29.3960 -29.3960 -28.1620 -28.1620 -18.3652 -18.3652 -18.3609 -18.3609 -4.3396 -4.3396 -4.3386 -4.3386 -3.3208 -3.3208 -3.3057 -3.3057 -3.3010 -3.3010 9.2160 9.2160 11.9544 11.9544 12.9358 12.9358 14.1564 14.1564 14.4446 14.4446 15.3002 15.3002 15.6756 15.6756 16.0370 16.0370 16.4685 16.4685 16.7099 16.7099 16.8425 16.8425 17.2341 17.2341 18.1045 18.1045 18.2536 18.2536 18.4897 18.4897 18.7425 18.7425 19.0303 19.0303 19.5010 19.5010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5146 PWs) bands (ev): -60.8310 -60.8310 -60.8264 -60.8264 -56.8003 -56.8003 -30.6118 -30.6118 -30.6096 -30.6096 -29.4214 -29.4214 -29.4133 -29.4133 -29.4035 -29.4035 -29.4013 -29.4013 -28.1629 -28.1629 -18.3654 -18.3654 -18.3601 -18.3601 -4.3385 -4.3385 -4.3380 -4.3380 -3.3205 -3.3205 -3.3060 -3.3060 -3.2986 -3.2986 9.1105 9.1105 11.2837 11.2837 13.4368 13.4368 13.7375 13.7375 14.9475 14.9475 15.2671 15.2671 15.4232 15.4232 16.3111 16.3111 16.4422 16.4422 16.7692 16.7692 16.8695 16.8695 17.0083 17.0083 18.2387 18.2387 18.3655 18.3655 18.5940 18.5940 18.9276 18.9276 19.1947 19.1947 20.5802 20.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 5138 PWs) bands (ev): -60.8319 -60.8319 -60.8243 -60.8243 -56.8001 -56.8001 -30.6194 -30.6194 -30.6029 -30.6029 -29.4266 -29.4266 -29.4133 -29.4133 -29.4022 -29.4022 -29.3929 -29.3929 -28.1655 -28.1655 -18.3630 -18.3630 -18.3596 -18.3596 -4.3419 -4.3419 -4.3392 -4.3392 -3.3226 -3.3226 -3.3071 -3.3071 -3.3036 -3.3036 7.8529 7.8529 12.6980 12.6980 14.0338 14.0338 14.2786 14.2786 14.8915 14.8915 15.2274 15.2274 15.3694 15.3694 15.5728 15.5728 15.6926 15.6926 17.1019 17.1019 17.2174 17.2174 17.4753 17.4753 18.2247 18.2247 18.4878 18.4878 18.6533 18.6533 18.8577 18.8577 20.0215 20.0215 20.7650 20.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5132 PWs) bands (ev): -60.8336 -60.8336 -60.8215 -60.8215 -56.8000 -56.8000 -30.6202 -30.6202 -30.6023 -30.6023 -29.4241 -29.4241 -29.4166 -29.4166 -29.3994 -29.3994 -29.3938 -29.3938 -28.1663 -28.1663 -18.3621 -18.3621 -18.3596 -18.3596 -4.3418 -4.3418 -4.3401 -4.3401 -3.3228 -3.3228 -3.3078 -3.3078 -3.3043 -3.3043 7.6317 7.6317 13.1552 13.1552 13.7357 13.7357 14.4148 14.4148 14.8928 14.8928 15.1541 15.1541 15.3183 15.3183 15.5580 15.5580 15.6632 15.6632 17.1747 17.1747 17.3629 17.3629 17.4840 17.4840 18.2447 18.2447 18.6272 18.6272 18.7957 18.7957 18.8405 18.8405 20.2179 20.2179 21.4376 21.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5144 PWs) bands (ev): -60.8308 -60.8308 -60.8263 -60.8263 -56.8002 -56.8002 -30.6169 -30.6169 -30.6050 -30.6050 -29.4284 -29.4284 -29.4088 -29.4088 -29.4075 -29.4075 -29.3933 -29.3933 -28.1638 -28.1638 -18.3643 -18.3643 -18.3601 -18.3601 -4.3411 -4.3411 -4.3382 -4.3382 -3.3217 -3.3217 -3.3061 -3.3061 -3.3020 -3.3020 8.4413 8.4413 12.2007 12.2007 13.7970 13.7970 13.9269 13.9269 14.9241 14.9241 15.2758 15.2758 15.4467 15.4467 15.7455 15.7455 16.0255 16.0255 16.7986 16.7986 17.0367 17.0367 17.3813 17.3813 18.2154 18.2154 18.3132 18.3132 18.6774 18.6774 18.7432 18.7432 19.7505 19.7505 20.2421 20.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5153 PWs) bands (ev): -60.8325 -60.8325 -60.8264 -60.8264 -56.8003 -56.8003 -30.6129 -30.6129 -30.6085 -30.6085 -29.4270 -29.4270 -29.4152 -29.4152 -29.4016 -29.4016 -29.3964 -29.3964 -28.1624 -28.1624 -18.3650 -18.3650 -18.3608 -18.3608 -4.3395 -4.3395 -4.3382 -4.3382 -3.3207 -3.3207 -3.3057 -3.3057 -3.3006 -3.3006 9.0890 9.0890 11.8099 11.8099 13.1888 13.1888 13.8550 13.8550 14.7120 14.7120 15.3609 15.3609 15.5232 15.5232 16.0768 16.0768 16.4890 16.4890 16.6845 16.6845 16.8025 16.8025 17.2020 17.2020 18.1983 18.1983 18.3164 18.3164 18.5247 18.5247 18.7432 18.7432 19.1233 19.1233 19.7814 19.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5134 PWs) bands (ev): -60.8312 -60.8312 -60.8241 -60.8241 -56.8002 -56.8002 -30.6152 -30.6152 -30.6065 -30.6065 -29.4245 -29.4245 -29.4098 -29.4098 -29.4069 -29.4069 -29.3972 -29.3972 -28.1635 -28.1635 -18.3649 -18.3649 -18.3599 -18.3599 -4.3397 -4.3397 -4.3380 -4.3380 -3.3211 -3.3211 -3.3062 -3.3062 -3.2999 -3.2999 8.6863 8.6863 11.7768 11.7768 13.4749 13.4749 13.9620 13.9620 14.9230 14.9230 15.2920 15.2920 15.3759 15.3759 16.0635 16.0635 16.2276 16.2276 16.8144 16.8144 16.9332 16.9332 17.2656 17.2656 18.2391 18.2391 18.4217 18.4217 18.6370 18.6370 18.8375 18.8375 19.4944 19.4944 20.4238 20.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5139 PWs) bands (ev): -60.8321 -60.8321 -60.8241 -60.8241 -56.8002 -56.8002 -30.6165 -30.6165 -30.6054 -30.6054 -29.4237 -29.4237 -29.4110 -29.4110 -29.4064 -29.4064 -29.3963 -29.3963 -28.1641 -28.1641 -18.3642 -18.3642 -18.3600 -18.3600 -4.3401 -4.3401 -4.3383 -4.3383 -3.3213 -3.3213 -3.3067 -3.3067 -3.3005 -3.3005 8.4044 8.4044 12.1469 12.1469 13.6319 13.6319 13.7656 13.7656 14.9418 14.9418 15.2443 15.2443 15.4029 15.4029 15.9811 15.9811 16.1271 16.1271 16.7736 16.7736 17.1440 17.1440 17.2010 17.2010 18.2340 18.2340 18.5217 18.5217 18.6172 18.6172 18.9703 18.9703 19.8960 19.8960 20.8585 20.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5144 PWs) bands (ev): -60.8308 -60.8308 -60.8263 -60.8263 -56.8002 -56.8002 -30.6169 -30.6169 -30.6050 -30.6050 -29.4284 -29.4284 -29.4088 -29.4088 -29.4075 -29.4075 -29.3933 -29.3933 -28.1638 -28.1638 -18.3643 -18.3643 -18.3601 -18.3601 -4.3411 -4.3411 -4.3382 -4.3382 -3.3217 -3.3217 -3.3061 -3.3061 -3.3020 -3.3020 8.4413 8.4413 12.2007 12.2007 13.7970 13.7970 13.9269 13.9269 14.9241 14.9241 15.2758 15.2758 15.4467 15.4467 15.7455 15.7455 16.0255 16.0255 16.7986 16.7986 17.0367 17.0367 17.3813 17.3813 18.2154 18.2154 18.3132 18.3132 18.6774 18.6774 18.7432 18.7432 19.7504 19.7504 20.2421 20.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5144 PWs) bands (ev): -60.8313 -60.8313 -60.8257 -60.8257 -56.8003 -56.8003 -30.6161 -30.6161 -30.6055 -30.6055 -29.4328 -29.4328 -29.4120 -29.4120 -29.4032 -29.4032 -29.3914 -29.3914 -28.1628 -28.1628 -18.3653 -18.3653 -18.3599 -18.3599 -4.3416 -4.3416 -4.3381 -4.3381 -3.3221 -3.3221 -3.3055 -3.3055 -3.3026 -3.3026 8.7640 8.7640 12.0245 12.0245 13.6611 13.6611 14.5088 14.5088 14.6475 14.6475 15.3676 15.3676 15.4255 15.4255 15.6493 15.6493 16.0155 16.0155 16.8325 16.8325 16.9518 16.9518 17.4935 17.4935 17.9503 17.9503 18.2417 18.2417 18.4141 18.4141 18.6000 18.6000 19.1701 19.1701 19.8242 19.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5149 PWs) bands (ev): -60.8295 -60.8295 -60.8285 -60.8285 -56.8003 -56.8003 -30.6142 -30.6142 -30.6071 -30.6071 -29.4332 -29.4332 -29.4159 -29.4159 -29.3996 -29.3996 -29.3923 -29.3923 -28.1619 -28.1619 -18.3655 -18.3655 -18.3605 -18.3605 -4.3409 -4.3409 -4.3385 -4.3385 -3.3216 -3.3216 -3.3057 -3.3057 -3.3020 -3.3020 9.1402 9.1402 12.1833 12.1833 13.3531 13.3531 13.7187 13.7187 14.8240 14.8240 15.4815 15.4815 15.5318 15.5318 15.6328 15.6328 16.2951 16.2951 16.7637 16.7637 16.9345 16.9345 17.4219 17.4219 17.9029 17.9029 18.3169 18.3169 18.3966 18.3966 18.5078 18.5078 18.8263 18.8263 19.2961 19.2961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5141 PWs) bands (ev): -60.8295 -60.8295 -60.8272 -60.8272 -56.8004 -56.8004 -30.6114 -30.6114 -30.6098 -30.6098 -29.4300 -29.4300 -29.4181 -29.4181 -29.3971 -29.3971 -29.3960 -29.3960 -28.1617 -28.1617 -18.3649 -18.3649 -18.3614 -18.3614 -4.3394 -4.3394 -4.3390 -4.3390 -3.3207 -3.3207 -3.3055 -3.3055 -3.3016 -3.3016 9.2857 9.2857 12.4621 12.4621 12.6783 12.6783 13.6276 13.6276 14.6637 14.6637 15.4076 15.4076 15.7269 15.7269 15.8122 15.8122 16.5493 16.5493 16.6639 16.6639 16.8858 16.8858 17.2524 17.2524 18.1776 18.1776 18.3217 18.3217 18.4304 18.4304 18.6381 18.6381 18.8593 18.8593 18.9610 18.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5153 PWs) bands (ev): -60.8325 -60.8325 -60.8264 -60.8264 -56.8003 -56.8003 -30.6129 -30.6129 -30.6085 -30.6085 -29.4270 -29.4270 -29.4152 -29.4152 -29.4016 -29.4016 -29.3964 -29.3964 -28.1624 -28.1624 -18.3650 -18.3650 -18.3608 -18.3608 -4.3395 -4.3395 -4.3382 -4.3382 -3.3207 -3.3207 -3.3057 -3.3057 -3.3006 -3.3006 9.0890 9.0890 11.8099 11.8099 13.1888 13.1888 13.8550 13.8550 14.7119 14.7119 15.3609 15.3609 15.5232 15.5232 16.0768 16.0768 16.4890 16.4890 16.6845 16.6845 16.8025 16.8025 17.2020 17.2020 18.1983 18.1983 18.3164 18.3164 18.5247 18.5247 18.7432 18.7432 19.1233 19.1233 19.7814 19.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5146 PWs) bands (ev): -60.8310 -60.8310 -60.8264 -60.8264 -56.8003 -56.8003 -30.6118 -30.6118 -30.6096 -30.6096 -29.4214 -29.4214 -29.4133 -29.4133 -29.4035 -29.4035 -29.4013 -29.4013 -28.1629 -28.1629 -18.3654 -18.3654 -18.3601 -18.3601 -4.3385 -4.3385 -4.3380 -4.3380 -3.3205 -3.3205 -3.3060 -3.3060 -3.2986 -3.2986 9.1105 9.1105 11.2837 11.2837 13.4368 13.4368 13.7375 13.7375 14.9475 14.9475 15.2671 15.2671 15.4232 15.4232 16.3111 16.3111 16.4422 16.4422 16.7692 16.7692 16.8695 16.8695 17.0083 17.0083 18.2387 18.2387 18.3655 18.3655 18.5940 18.5940 18.9276 18.9276 19.1947 19.1947 20.5802 20.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5153 PWs) bands (ev): -60.8325 -60.8325 -60.8264 -60.8264 -56.8003 -56.8003 -30.6129 -30.6129 -30.6085 -30.6085 -29.4270 -29.4270 -29.4152 -29.4152 -29.4016 -29.4016 -29.3964 -29.3964 -28.1624 -28.1624 -18.3650 -18.3650 -18.3608 -18.3608 -4.3395 -4.3395 -4.3382 -4.3382 -3.3207 -3.3207 -3.3057 -3.3057 -3.3006 -3.3006 9.0890 9.0890 11.8099 11.8099 13.1888 13.1888 13.8550 13.8550 14.7119 14.7119 15.3609 15.3609 15.5232 15.5232 16.0768 16.0768 16.4890 16.4890 16.6845 16.6845 16.8025 16.8025 17.2020 17.2020 18.1983 18.1983 18.3164 18.3164 18.5247 18.5247 18.7432 18.7432 19.1233 19.1233 19.7814 19.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5149 PWs) bands (ev): -60.8295 -60.8295 -60.8285 -60.8285 -56.8003 -56.8003 -30.6142 -30.6142 -30.6071 -30.6071 -29.4332 -29.4332 -29.4159 -29.4159 -29.3996 -29.3996 -29.3923 -29.3923 -28.1619 -28.1619 -18.3655 -18.3655 -18.3605 -18.3605 -4.3409 -4.3409 -4.3385 -4.3385 -3.3216 -3.3216 -3.3057 -3.3057 -3.3020 -3.3020 9.1402 9.1402 12.1833 12.1833 13.3531 13.3531 13.7187 13.7187 14.8240 14.8240 15.4815 15.4815 15.5318 15.5318 15.6328 15.6328 16.2951 16.2951 16.7637 16.7637 16.9346 16.9346 17.4219 17.4219 17.9029 17.9029 18.3169 18.3169 18.3966 18.3966 18.5078 18.5078 18.8263 18.8263 19.2961 19.2961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5132 PWs) bands (ev): -60.8280 -60.8280 -60.8266 -60.8266 -56.8004 -56.8004 -30.6147 -30.6147 -30.6066 -30.6066 -29.4356 -29.4356 -29.4160 -29.4160 -29.3987 -29.3987 -29.3907 -29.3907 -28.1616 -28.1616 -18.3661 -18.3661 -18.3601 -18.3601 -4.3415 -4.3415 -4.3386 -4.3386 -3.3221 -3.3221 -3.3063 -3.3063 -3.3018 -3.3018 9.1816 9.1816 12.2920 12.2920 13.2555 13.2555 13.9978 13.9978 14.7398 14.7398 15.4345 15.4345 15.5021 15.5021 15.6928 15.6928 16.1604 16.1604 16.8385 16.8385 17.0246 17.0246 17.4881 17.4881 17.6045 17.6045 18.2659 18.2659 18.3551 18.3551 18.4687 18.4687 18.8384 18.8384 19.3065 19.3065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9590 0.9590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 5128 PWs) bands (ev): -60.8274 -60.8274 -60.8267 -60.8267 -56.8003 -56.8003 -30.6124 -30.6124 -30.6088 -30.6088 -29.4291 -29.4291 -29.4164 -29.4164 -29.3990 -29.3990 -29.3960 -29.3960 -28.1620 -28.1620 -18.3652 -18.3652 -18.3609 -18.3609 -4.3396 -4.3396 -4.3386 -4.3386 -3.3208 -3.3208 -3.3057 -3.3057 -3.3010 -3.3010 9.2160 9.2160 11.9544 11.9544 12.9358 12.9358 14.1564 14.1564 14.4446 14.4446 15.3002 15.3002 15.6756 15.6756 16.0370 16.0370 16.4685 16.4685 16.7099 16.7099 16.8425 16.8425 17.2341 17.2341 18.1045 18.1045 18.2536 18.2536 18.4897 18.4897 18.7425 18.7425 19.0304 19.0304 19.5010 19.5010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5153 PWs) bands (ev): -60.8325 -60.8325 -60.8264 -60.8264 -56.8003 -56.8003 -30.6129 -30.6129 -30.6085 -30.6085 -29.4270 -29.4270 -29.4152 -29.4152 -29.4016 -29.4016 -29.3964 -29.3964 -28.1624 -28.1624 -18.3650 -18.3650 -18.3608 -18.3608 -4.3395 -4.3395 -4.3382 -4.3382 -3.3207 -3.3207 -3.3057 -3.3057 -3.3006 -3.3006 9.0890 9.0890 11.8099 11.8099 13.1888 13.1888 13.8550 13.8550 14.7119 14.7119 15.3609 15.3609 15.5232 15.5232 16.0768 16.0768 16.4890 16.4890 16.6845 16.6845 16.8025 16.8025 17.2020 17.2020 18.1983 18.1983 18.3164 18.3164 18.5247 18.5247 18.7432 18.7432 19.1233 19.1233 19.7814 19.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5160 PWs) bands (ev): -60.8333 -60.8333 -60.8268 -60.8268 -56.8003 -56.8003 -30.6130 -30.6130 -30.6085 -30.6085 -29.4255 -29.4255 -29.4150 -29.4150 -29.4030 -29.4030 -29.3965 -29.3965 -28.1626 -28.1626 -18.3646 -18.3646 -18.3610 -18.3610 -4.3395 -4.3395 -4.3381 -4.3381 -3.3205 -3.3205 -3.3060 -3.3060 -3.3003 -3.3003 9.0151 9.0151 11.9240 11.9240 13.1060 13.1060 13.7961 13.7961 14.6525 14.6525 15.2210 15.2210 15.8364 15.8364 16.0775 16.0775 16.4315 16.4315 16.6467 16.6467 16.8448 16.8448 17.0666 17.0666 18.2283 18.2283 18.3426 18.3426 18.4109 18.4109 19.0507 19.0507 19.3516 19.3516 19.7653 19.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5141 PWs) bands (ev): -60.8295 -60.8295 -60.8272 -60.8272 -56.8004 -56.8004 -30.6114 -30.6114 -30.6098 -30.6098 -29.4300 -29.4300 -29.4181 -29.4181 -29.3971 -29.3971 -29.3960 -29.3960 -28.1617 -28.1617 -18.3649 -18.3649 -18.3614 -18.3614 -4.3394 -4.3394 -4.3390 -4.3390 -3.3207 -3.3207 -3.3055 -3.3055 -3.3016 -3.3016 9.2857 9.2857 12.4621 12.4621 12.6783 12.6783 13.6276 13.6276 14.6637 14.6637 15.4076 15.4076 15.7269 15.7269 15.8122 15.8122 16.5493 16.5493 16.6639 16.6639 16.8858 16.8858 17.2524 17.2524 18.1776 18.1776 18.3217 18.3217 18.4304 18.4304 18.6381 18.6381 18.8593 18.8593 18.9610 18.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.6474 ev ! total energy = -730.83028313 Ry Harris-Foulkes estimate = -730.83028313 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -238.12407426 Ry hartree contribution = 154.08266186 Ry xc contribution = -133.67356773 Ry ewald contribution = -513.11523958 Ry smearing contrib. (-TS) = -0.00006342 Ry convergence has been achieved in 11 iterations Writing output data file Mn2SnW.save init_run : 2.85s CPU 2.96s WALL ( 1 calls) electrons : 89.97s CPU 91.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.60s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 77.45s CPU 78.55s WALL ( 11 calls) sum_band : 11.68s CPU 11.79s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.05s WALL ( 12 calls) newd : 0.79s CPU 0.81s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 1012 calls) cegterg : 74.48s CPU 75.38s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.09s WALL ( 484 calls) addusdens : 0.39s CPU 0.40s WALL ( 11 calls) Called by *egterg: h_psi : 52.10s CPU 52.83s WALL ( 2018 calls) s_psi : 1.88s CPU 1.87s WALL ( 2018 calls) g_psi : 0.10s CPU 0.10s WALL ( 1490 calls) cdiaghg : 15.58s CPU 15.82s WALL ( 1974 calls) cegterg:over : 2.45s CPU 2.43s WALL ( 1490 calls) cegterg:upda : 1.95s CPU 1.94s WALL ( 1490 calls) cegterg:last : 0.70s CPU 0.69s WALL ( 484 calls) cdiaghg:chol : 0.86s CPU 0.93s WALL ( 1974 calls) cdiaghg:inve : 0.53s CPU 0.57s WALL ( 1974 calls) cdiaghg:para : 1.02s CPU 1.02s WALL ( 3948 calls) Called by h_psi: h_psi:vloc : 46.48s CPU 47.16s WALL ( 2018 calls) h_psi:vnl : 5.47s CPU 5.52s WALL ( 2018 calls) add_vuspsi : 2.94s CPU 2.92s WALL ( 2018 calls) General routines calbec : 3.38s CPU 3.43s WALL ( 2502 calls) fft : 0.10s CPU 0.10s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 52.14s CPU 53.00s WALL ( 428744 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 15.42s CPU 16.32s WALL ( 429192 calls) PWSCF : 1m37.72s CPU 1m40.73s WALL This run was terminated on: 20:24: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=