Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:25 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 38 38 11 952 952 146 Max 39 39 12 956 956 149 Sum 1393 1393 409 34333 34333 5329 bravais-lattice index = 14 lattice parameter (alat) = 7.9506 a.u. unit-cell volume = 355.3754 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.950616 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Nb 13.00 92.90640 Nb( 1.00) Co 17.00 58.93320 Co( 1.00) Ga 13.00 69.72300 Ga( 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: 34333 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 252, 72) NL pseudopotentials 0.26 Mb ( 126, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 955) G-vector shells 0.00 Mb ( 280) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 252, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.99538, renormalised to 60.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 12.7 secs total energy = -850.97839943 Ry Harris-Foulkes estimate = -851.44204857 Ry estimated scf accuracy < 0.61429914 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 21.2 secs total energy = -850.56350075 Ry Harris-Foulkes estimate = -851.63018579 Ry estimated scf accuracy < 3.64859848 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.9 total cpu time spent up to now is 29.0 secs total energy = -850.94653088 Ry Harris-Foulkes estimate = -851.39546570 Ry estimated scf accuracy < 2.54510503 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.1 total cpu time spent up to now is 35.4 secs total energy = -851.21105014 Ry Harris-Foulkes estimate = -851.23150049 Ry estimated scf accuracy < 0.07744070 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.6 secs total energy = -851.21633859 Ry Harris-Foulkes estimate = -851.21903118 Ry estimated scf accuracy < 0.01592244 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-05, avg # of iterations = 2.0 total cpu time spent up to now is 47.7 secs total energy = -851.21689680 Ry Harris-Foulkes estimate = -851.21733551 Ry estimated scf accuracy < 0.00252387 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 1.8 total cpu time spent up to now is 53.6 secs total energy = -851.21709131 Ry Harris-Foulkes estimate = -851.21710158 Ry estimated scf accuracy < 0.00005319 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 60.9 secs total energy = -851.21710424 Ry Harris-Foulkes estimate = -851.21710856 Ry estimated scf accuracy < 0.00002217 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 1.4 total cpu time spent up to now is 66.5 secs total energy = -851.21710641 Ry Harris-Foulkes estimate = -851.21710643 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.2 total cpu time spent up to now is 74.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -73.6465 -73.6465 -73.6435 -73.6435 -39.3517 -39.3517 -39.3293 -39.3293 -37.6206 -37.6206 -37.6206 -37.6206 -37.5952 -37.5952 -37.5952 -37.5952 -37.1324 -37.1324 -14.6847 -14.6847 -12.5838 -12.5838 -12.5838 -12.5838 3.2684 3.2684 3.2684 3.2684 3.7219 3.7219 3.7232 3.7232 3.7232 3.7232 8.2134 8.2134 14.6510 14.6510 14.6510 14.6510 15.1117 15.1117 15.1528 15.1528 15.1528 15.1528 15.8787 15.8787 15.8787 15.8787 15.9218 15.9218 17.7468 17.7468 17.7468 17.7468 17.7791 17.7791 17.7791 17.7791 17.8506 17.8506 19.8678 19.8678 19.8678 19.8678 22.2694 22.2694 22.4155 22.4155 22.4155 22.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1750 ( 4309 PWs) bands (ev): -73.6476 -73.6476 -73.6435 -73.6435 -39.3506 -39.3506 -39.3312 -39.3312 -37.6197 -37.6197 -37.6194 -37.6194 -37.6023 -37.6023 -37.5966 -37.5966 -37.1254 -37.1254 -14.6867 -14.6867 -12.5892 -12.5892 -12.5844 -12.5844 3.2713 3.2713 3.2717 3.2717 3.7238 3.7238 3.7260 3.7260 3.7287 3.7287 8.5006 8.5006 14.4727 14.4727 14.4771 14.4771 14.8938 14.8938 15.3884 15.3884 15.4077 15.4077 15.8004 15.8004 15.8562 15.8562 15.8901 15.8901 17.2741 17.2741 17.3807 17.3807 17.3945 17.3945 18.1344 18.1344 18.1594 18.1594 19.6785 19.6785 19.6794 19.6794 21.6705 21.6705 22.8430 22.8430 22.9237 22.9237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 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 ( 4281 PWs) bands (ev): -73.6461 -73.6461 -73.6437 -73.6437 -39.3479 -39.3479 -39.3349 -39.3349 -37.6246 -37.6246 -37.6159 -37.6159 -37.6098 -37.6098 -37.6001 -37.6001 -37.1105 -37.1105 -14.6911 -14.6911 -12.6011 -12.6011 -12.5857 -12.5857 3.2776 3.2776 3.2791 3.2791 3.7282 3.7282 3.7325 3.7325 3.7409 3.7409 9.3010 9.3010 13.9702 13.9702 14.3145 14.3145 14.3149 14.3149 15.4677 15.4677 15.5261 15.5261 15.5350 15.5350 16.0494 16.0494 16.0896 16.0896 16.9257 16.9257 17.0272 17.0272 17.0375 17.0375 18.3665 18.3665 18.3938 18.3938 19.5810 19.5810 19.5900 19.5900 21.2199 21.2199 22.7009 22.7009 23.9060 23.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4299 PWs) bands (ev): -73.6458 -73.6458 -73.6450 -73.6450 -39.3446 -39.3446 -39.3396 -39.3396 -37.6353 -37.6353 -37.6110 -37.6110 -37.6089 -37.6089 -37.6053 -37.6053 -37.0993 -37.0993 -14.6947 -14.6947 -12.6106 -12.6106 -12.5867 -12.5867 3.2826 3.2826 3.2852 3.2852 3.7320 3.7320 3.7381 3.7381 3.7508 3.7508 10.3696 10.3696 12.5629 12.5629 14.2541 14.2541 14.2582 14.2582 15.4827 15.4827 15.4991 15.4991 15.6272 15.6272 16.2849 16.2849 16.3232 16.3232 16.7253 16.7253 16.7807 16.7807 16.9155 16.9155 18.3899 18.3899 18.4322 18.4322 19.8089 19.8089 19.8447 19.8447 20.2765 20.2765 21.9477 21.9477 23.7062 23.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4309 PWs) bands (ev): -73.6476 -73.6476 -73.6435 -73.6435 -39.3506 -39.3506 -39.3312 -39.3312 -37.6197 -37.6197 -37.6194 -37.6194 -37.6023 -37.6023 -37.5966 -37.5966 -37.1254 -37.1254 -14.6867 -14.6867 -12.5892 -12.5892 -12.5844 -12.5844 3.2713 3.2713 3.2717 3.2717 3.7238 3.7238 3.7260 3.7260 3.7287 3.7287 8.5006 8.5006 14.4727 14.4727 14.4771 14.4771 14.8938 14.8938 15.3884 15.3884 15.4077 15.4077 15.8004 15.8004 15.8562 15.8562 15.8901 15.8901 17.2741 17.2741 17.3807 17.3807 17.3945 17.3945 18.1344 18.1344 18.1594 18.1594 19.6785 19.6785 19.6794 19.6794 21.6705 21.6705 22.8430 22.8430 22.9237 22.9237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 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 ( 4300 PWs) bands (ev): -73.6480 -73.6480 -73.6426 -73.6426 -39.3500 -39.3500 -39.3318 -39.3318 -37.6210 -37.6210 -37.6167 -37.6167 -37.6072 -37.6072 -37.5948 -37.5948 -37.1232 -37.1232 -14.6873 -14.6873 -12.5900 -12.5900 -12.5854 -12.5854 3.2694 3.2694 3.2747 3.2747 3.7219 3.7219 3.7279 3.7279 3.7306 3.7306 8.5920 8.5920 14.0095 14.0095 14.8096 14.8096 15.2167 15.2167 15.2379 15.2379 15.4125 15.4125 15.5133 15.5133 16.0213 16.0213 16.0617 16.0617 17.2488 17.2488 17.3978 17.3978 17.4495 17.4495 17.7415 17.7415 18.2660 18.2660 19.4862 19.4862 19.6541 19.6541 21.6964 21.6964 22.7531 22.7531 22.8465 22.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4407 0.4407 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 ( 4291 PWs) bands (ev): -73.6461 -73.6461 -73.6441 -73.6441 -39.3484 -39.3484 -39.3345 -39.3345 -37.6251 -37.6251 -37.6167 -37.6167 -37.6122 -37.6122 -37.5961 -37.5961 -37.1111 -37.1111 -14.6908 -14.6908 -12.5988 -12.5988 -12.5872 -12.5872 3.2729 3.2729 3.2803 3.2803 3.7242 3.7242 3.7333 3.7333 3.7385 3.7385 9.2028 9.2028 13.5832 13.5832 14.7589 14.7589 14.8343 14.8343 15.2672 15.2672 15.4317 15.4317 15.7994 15.7994 15.9221 15.9221 16.2395 16.2395 16.9256 16.9256 17.0234 17.0234 17.1615 17.1615 17.9231 17.9231 18.5447 18.5447 19.2610 19.2610 19.4748 19.4748 21.5786 21.5786 22.3884 22.3884 22.8541 22.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4296 PWs) bands (ev): -73.6460 -73.6460 -73.6447 -73.6447 -39.3456 -39.3456 -39.3387 -39.3387 -37.6376 -37.6376 -37.6150 -37.6150 -37.6080 -37.6080 -37.6000 -37.6000 -37.0990 -37.0990 -14.6946 -14.6946 -12.6081 -12.6081 -12.5891 -12.5891 3.2793 3.2793 3.2844 3.2844 3.7296 3.7296 3.7378 3.7378 3.7466 3.7466 10.1414 10.1414 12.9784 12.9784 14.1318 14.1318 14.5882 14.5882 15.4234 15.4234 15.4853 15.4853 15.6781 15.6781 16.2305 16.2305 16.4001 16.4001 16.6690 16.6690 16.7654 16.7654 17.0746 17.0746 18.1952 18.1952 18.5149 18.5149 19.4091 19.4091 19.6346 19.6346 20.5067 20.5067 21.9707 21.9707 22.4803 22.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 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 ( 4319 PWs) bands (ev): -73.6461 -73.6461 -73.6459 -73.6459 -39.3440 -39.3440 -39.3410 -39.3410 -37.6418 -37.6418 -37.6133 -37.6133 -37.6056 -37.6056 -37.6034 -37.6034 -37.0955 -37.0955 -14.6958 -14.6958 -12.6108 -12.6108 -12.5899 -12.5899 3.2827 3.2827 3.2849 3.2849 3.7325 3.7325 3.7383 3.7383 3.7495 3.7495 10.6383 10.6383 12.5039 12.5039 14.1095 14.1095 14.3729 14.3729 15.4521 15.4521 15.4996 15.4996 15.6982 15.6982 16.3945 16.3945 16.4755 16.4755 16.6128 16.6128 16.6804 16.6804 16.9351 16.9351 18.2895 18.2895 18.4582 18.4582 19.5940 19.5940 19.7830 19.7830 19.9951 19.9951 21.9953 21.9953 22.6488 22.6488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1228 0.1228 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 ( 4281 PWs) bands (ev): -73.6461 -73.6461 -73.6438 -73.6438 -39.3463 -39.3463 -39.3373 -39.3373 -37.6339 -37.6339 -37.6135 -37.6135 -37.6098 -37.6098 -37.6000 -37.6000 -37.1027 -37.1027 -14.6935 -14.6935 -12.6052 -12.6052 -12.5887 -12.5887 3.2782 3.2782 3.2834 3.2834 3.7302 3.7302 3.7346 3.7346 3.7454 3.7454 9.8245 9.8245 13.3740 13.3740 14.2042 14.2042 14.4822 14.4822 15.3472 15.3472 15.4967 15.4967 15.6307 15.6307 16.1731 16.1731 16.3897 16.3897 16.6680 16.6680 16.8660 16.8660 17.0170 17.0170 18.0399 18.0399 18.7656 18.7656 19.4195 19.4195 19.6029 19.6029 20.9488 20.9488 22.2789 22.2789 22.6309 22.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4321 PWs) bands (ev): -73.6476 -73.6476 -73.6442 -73.6442 -39.3493 -39.3493 -39.3336 -39.3336 -37.6229 -37.6229 -37.6155 -37.6155 -37.6108 -37.6108 -37.5974 -37.5974 -37.1159 -37.1159 -14.6894 -14.6894 -12.5957 -12.5957 -12.5862 -12.5862 3.2730 3.2730 3.2776 3.2776 3.7260 3.7260 3.7291 3.7291 3.7364 3.7364 8.9534 8.9534 14.1212 14.1212 14.2161 14.2161 15.1701 15.1701 15.2894 15.2894 15.4564 15.4564 15.6523 15.6523 15.7841 15.7841 16.1194 16.1194 17.0400 17.0400 17.1194 17.1194 17.1543 17.1543 17.8661 17.8661 18.7245 18.7245 19.3274 19.3274 19.6265 19.6265 21.7141 21.7141 22.6510 22.6510 23.5430 23.5430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4281 PWs) bands (ev): -73.6461 -73.6461 -73.6437 -73.6437 -39.3479 -39.3479 -39.3349 -39.3349 -37.6246 -37.6246 -37.6159 -37.6159 -37.6098 -37.6098 -37.6001 -37.6001 -37.1105 -37.1105 -14.6911 -14.6911 -12.6012 -12.6012 -12.5857 -12.5857 3.2776 3.2776 3.2791 3.2791 3.7282 3.7282 3.7325 3.7325 3.7409 3.7409 9.3010 9.3010 13.9702 13.9702 14.3145 14.3145 14.3149 14.3149 15.4677 15.4677 15.5261 15.5261 15.5350 15.5350 16.0494 16.0494 16.0896 16.0896 16.9257 16.9257 17.0272 17.0272 17.0375 17.0375 18.3665 18.3665 18.3938 18.3938 19.5810 19.5810 19.5900 19.5900 21.2199 21.2199 22.7009 22.7009 23.9056 23.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4291 PWs) bands (ev): -73.6461 -73.6461 -73.6441 -73.6441 -39.3484 -39.3484 -39.3345 -39.3345 -37.6251 -37.6251 -37.6167 -37.6167 -37.6122 -37.6122 -37.5961 -37.5961 -37.1111 -37.1111 -14.6908 -14.6908 -12.5988 -12.5988 -12.5872 -12.5872 3.2729 3.2729 3.2803 3.2803 3.7242 3.7242 3.7333 3.7333 3.7385 3.7385 9.2028 9.2028 13.5832 13.5832 14.7589 14.7589 14.8343 14.8343 15.2672 15.2672 15.4317 15.4317 15.7994 15.7994 15.9221 15.9221 16.2395 16.2395 16.9256 16.9256 17.0234 17.0234 17.1615 17.1615 17.9231 17.9231 18.5447 18.5447 19.2610 19.2610 19.4748 19.4748 21.5786 21.5786 22.3884 22.3884 22.8541 22.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4304 PWs) bands (ev): -73.6469 -73.6469 -73.6441 -73.6441 -39.3475 -39.3475 -39.3365 -39.3365 -37.6312 -37.6312 -37.6229 -37.6229 -37.6086 -37.6086 -37.5937 -37.5937 -37.1039 -37.1039 -14.6929 -14.6929 -12.6030 -12.6030 -12.5891 -12.5891 3.2708 3.2708 3.2828 3.2828 3.7205 3.7205 3.7384 3.7384 3.7388 3.7388 9.5578 9.5578 13.1328 13.1328 14.6936 14.6936 15.2361 15.2361 15.4223 15.4223 15.4304 15.4304 15.6961 15.6961 16.4281 16.4281 16.4833 16.4833 16.8233 16.8233 16.8856 16.8856 17.1492 17.1492 17.7223 17.7223 18.3776 18.3776 18.8673 18.8673 19.1026 19.1026 21.4833 21.4833 21.8652 21.8652 21.9398 21.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4290 PWs) bands (ev): -73.6463 -73.6463 -73.6441 -73.6441 -39.3456 -39.3456 -39.3391 -39.3391 -37.6435 -37.6435 -37.6211 -37.6211 -37.6046 -37.6046 -37.5946 -37.5946 -37.0948 -37.0948 -14.6957 -14.6957 -12.6085 -12.6085 -12.5918 -12.5918 3.2739 3.2739 3.2841 3.2841 3.7230 3.7230 3.7387 3.7387 3.7439 3.7439 10.1813 10.1813 13.0018 13.0018 14.1951 14.1951 15.2467 15.2467 15.4464 15.4464 15.5194 15.5194 15.9065 15.9065 16.1544 16.1544 16.3459 16.3459 16.7848 16.7848 16.9240 16.9240 17.2335 17.2335 17.9427 17.9427 18.4408 18.4408 18.7121 18.7121 19.1002 19.1002 20.6111 20.6111 21.1185 21.1185 21.2715 21.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4300 PWs) bands (ev): -73.6455 -73.6455 -73.6455 -73.6455 -39.3444 -39.3444 -39.3411 -39.3411 -37.6496 -37.6496 -37.6180 -37.6180 -37.6021 -37.6021 -37.5982 -37.5982 -37.0905 -37.0905 -14.6971 -14.6971 -12.6098 -12.6098 -12.5948 -12.5948 3.2799 3.2799 3.2832 3.2832 3.7293 3.7293 3.7380 3.7380 3.7463 3.7463 10.6586 10.6586 13.0804 13.0804 13.7147 13.7147 14.9084 14.9084 15.3670 15.3670 15.4562 15.4562 16.0380 16.0380 16.2531 16.2531 16.3262 16.3262 16.7376 16.7376 16.7959 16.7959 17.0327 17.0327 18.2296 18.2296 18.3088 18.3088 18.8780 18.8780 19.7196 19.7196 20.0310 20.0310 20.7623 20.7623 20.9530 20.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9197 0.9197 0.0328 0.0328 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 ( 4291 PWs) bands (ev): -73.6460 -73.6460 -73.6445 -73.6445 -39.3447 -39.3447 -39.3401 -39.3401 -37.6455 -37.6455 -37.6152 -37.6152 -37.6037 -37.6037 -37.6005 -37.6005 -37.0939 -37.0939 -14.6961 -14.6961 -12.6079 -12.6079 -12.5939 -12.5939 3.2805 3.2805 3.2842 3.2842 3.7323 3.7323 3.7363 3.7363 3.7468 3.7468 10.4773 10.4773 13.1215 13.1215 13.9229 13.9229 14.4501 14.4501 15.2680 15.2680 15.4210 15.4210 16.0747 16.0747 16.3552 16.3552 16.4821 16.4821 16.5862 16.5862 16.7357 16.7357 16.8738 16.8738 18.0771 18.0771 18.6261 18.6261 19.3438 19.3438 19.5915 19.5915 20.3470 20.3470 20.7801 20.7801 22.2020 22.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4281 PWs) bands (ev): -73.6461 -73.6461 -73.6438 -73.6438 -39.3463 -39.3463 -39.3373 -39.3373 -37.6339 -37.6339 -37.6135 -37.6135 -37.6098 -37.6098 -37.6000 -37.6000 -37.1027 -37.1027 -14.6935 -14.6935 -12.6052 -12.6052 -12.5887 -12.5887 3.2782 3.2782 3.2834 3.2834 3.7302 3.7302 3.7346 3.7346 3.7454 3.7454 9.8245 9.8245 13.3740 13.3740 14.2042 14.2042 14.4822 14.4822 15.3472 15.3472 15.4967 15.4967 15.6307 15.6307 16.1731 16.1731 16.3897 16.3897 16.6680 16.6680 16.8660 16.8660 17.0170 17.0170 18.0399 18.0399 18.7656 18.7656 19.4195 19.4195 19.6029 19.6029 20.9488 20.9488 22.2789 22.2789 22.6309 22.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4299 PWs) bands (ev): -73.6458 -73.6458 -73.6450 -73.6450 -39.3446 -39.3446 -39.3396 -39.3396 -37.6353 -37.6353 -37.6110 -37.6110 -37.6089 -37.6089 -37.6053 -37.6053 -37.0993 -37.0993 -14.6947 -14.6947 -12.6106 -12.6106 -12.5867 -12.5867 3.2826 3.2826 3.2852 3.2852 3.7320 3.7320 3.7381 3.7381 3.7508 3.7508 10.3696 10.3696 12.5629 12.5629 14.2541 14.2541 14.2582 14.2582 15.4827 15.4827 15.4991 15.4991 15.6272 15.6272 16.2849 16.2849 16.3232 16.3232 16.7253 16.7253 16.7807 16.7807 16.9155 16.9155 18.3899 18.3899 18.4322 18.4322 19.8089 19.8089 19.8447 19.8447 20.2765 20.2765 21.9477 21.9477 23.7062 23.7063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4296 PWs) bands (ev): -73.6460 -73.6460 -73.6447 -73.6447 -39.3456 -39.3456 -39.3387 -39.3387 -37.6376 -37.6376 -37.6150 -37.6150 -37.6080 -37.6080 -37.6000 -37.6000 -37.0990 -37.0990 -14.6946 -14.6946 -12.6081 -12.6081 -12.5891 -12.5891 3.2793 3.2793 3.2844 3.2844 3.7296 3.7296 3.7378 3.7378 3.7466 3.7466 10.1414 10.1414 12.9784 12.9784 14.1318 14.1318 14.5882 14.5882 15.4234 15.4234 15.4853 15.4853 15.6781 15.6781 16.2305 16.2305 16.4001 16.4001 16.6690 16.6690 16.7654 16.7654 17.0746 17.0746 18.1952 18.1952 18.5149 18.5149 19.4091 19.4091 19.6346 19.6346 20.5067 20.5067 21.9707 21.9707 22.4803 22.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 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 ( 4290 PWs) bands (ev): -73.6463 -73.6463 -73.6441 -73.6441 -39.3456 -39.3456 -39.3391 -39.3391 -37.6435 -37.6435 -37.6211 -37.6211 -37.6046 -37.6046 -37.5946 -37.5946 -37.0948 -37.0948 -14.6957 -14.6957 -12.6085 -12.6085 -12.5918 -12.5918 3.2739 3.2739 3.2841 3.2841 3.7230 3.7230 3.7387 3.7387 3.7439 3.7439 10.1813 10.1813 13.0018 13.0018 14.1951 14.1951 15.2467 15.2467 15.4464 15.4464 15.5194 15.5194 15.9065 15.9065 16.1544 16.1544 16.3459 16.3459 16.7848 16.7848 16.9240 16.9240 17.2335 17.2335 17.9427 17.9427 18.4408 18.4408 18.7121 18.7121 19.1002 19.1002 20.6111 20.6111 21.1185 21.1185 21.2715 21.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4296 PWs) bands (ev): -73.6457 -73.6457 -73.6452 -73.6452 -39.3454 -39.3454 -39.3402 -39.3402 -37.6491 -37.6491 -37.6243 -37.6243 -37.6023 -37.6023 -37.5925 -37.5925 -37.0898 -37.0898 -14.6971 -14.6971 -12.6123 -12.6123 -12.5920 -12.5920 3.2714 3.2714 3.2834 3.2834 3.7193 3.7193 3.7362 3.7362 3.7468 3.7468 10.3760 10.3760 13.0604 13.0604 14.1314 14.1314 15.4878 15.4878 15.6530 15.6530 15.6658 15.6658 15.7007 15.7007 16.1408 16.1408 16.1996 16.1996 17.2027 17.2027 17.3387 17.3387 17.4633 17.4633 17.7100 17.7100 18.3050 18.3050 18.3168 18.3168 18.5344 18.5344 20.2728 20.2728 20.3359 20.3359 20.8783 20.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0430 0.0430 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4294 PWs) bands (ev): -73.6461 -73.6461 -73.6447 -73.6447 -39.3447 -39.3447 -39.3410 -39.3410 -37.6523 -37.6523 -37.6223 -37.6223 -37.6012 -37.6012 -37.5940 -37.5940 -37.0880 -37.0880 -14.6977 -14.6977 -12.6123 -12.6123 -12.5940 -12.5940 3.2742 3.2742 3.2830 3.2830 3.7225 3.7225 3.7360 3.7360 3.7473 3.7473 10.5540 10.5540 13.2447 13.2447 13.8869 13.8869 15.3234 15.3234 15.5545 15.5545 15.6624 15.6624 15.8662 15.8662 16.0076 16.0076 16.1692 16.1692 17.1185 17.1185 17.1290 17.1290 17.2084 17.2084 18.0418 18.0418 18.2174 18.2174 18.4453 18.4453 19.1817 19.1817 19.9545 19.9545 20.0169 20.0169 20.6210 20.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9656 0.9656 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 ( 4300 PWs) bands (ev): -73.6455 -73.6455 -73.6455 -73.6455 -39.3444 -39.3444 -39.3411 -39.3411 -37.6496 -37.6496 -37.6180 -37.6180 -37.6021 -37.6021 -37.5982 -37.5982 -37.0905 -37.0905 -14.6971 -14.6971 -12.6098 -12.6098 -12.5948 -12.5948 3.2799 3.2799 3.2832 3.2832 3.7293 3.7293 3.7380 3.7380 3.7463 3.7463 10.6586 10.6586 13.0804 13.0804 13.7147 13.7147 14.9084 14.9084 15.3670 15.3670 15.4562 15.4562 16.0380 16.0380 16.2531 16.2531 16.3262 16.3262 16.7376 16.7376 16.7959 16.7959 17.0327 17.0327 18.2296 18.2296 18.3088 18.3088 18.8780 18.8780 19.7196 19.7196 20.0310 20.0310 20.7623 20.7623 20.9530 20.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9197 0.9197 0.0328 0.0328 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 ( 4319 PWs) bands (ev): -73.6461 -73.6461 -73.6459 -73.6459 -39.3440 -39.3440 -39.3410 -39.3410 -37.6418 -37.6418 -37.6133 -37.6133 -37.6056 -37.6056 -37.6034 -37.6034 -37.0955 -37.0955 -14.6958 -14.6958 -12.6108 -12.6108 -12.5899 -12.5899 3.2827 3.2827 3.2849 3.2849 3.7325 3.7325 3.7383 3.7383 3.7495 3.7495 10.6383 10.6383 12.5039 12.5039 14.1095 14.1095 14.3729 14.3729 15.4521 15.4521 15.4996 15.4996 15.6982 15.6982 16.3945 16.3945 16.4755 16.4755 16.6128 16.6128 16.6804 16.6804 16.9351 16.9351 18.2895 18.2895 18.4582 18.4582 19.5940 19.5940 19.7830 19.7830 19.9951 19.9951 21.9953 21.9953 22.6488 22.6488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1228 0.1228 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 ( 4291 PWs) bands (ev): -73.6461 -73.6461 -73.6441 -73.6441 -39.3484 -39.3484 -39.3345 -39.3345 -37.6251 -37.6251 -37.6167 -37.6167 -37.6122 -37.6122 -37.5961 -37.5961 -37.1111 -37.1111 -14.6908 -14.6908 -12.5988 -12.5988 -12.5872 -12.5872 3.2729 3.2729 3.2803 3.2803 3.7242 3.7242 3.7333 3.7333 3.7385 3.7385 9.2028 9.2028 13.5832 13.5832 14.7589 14.7589 14.8343 14.8343 15.2672 15.2672 15.4317 15.4317 15.7994 15.7994 15.9221 15.9221 16.2395 16.2395 16.9256 16.9256 17.0234 17.0234 17.1615 17.1615 17.9231 17.9231 18.5447 18.5447 19.2610 19.2610 19.4748 19.4748 21.5786 21.5786 22.3884 22.3884 22.8541 22.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4321 PWs) bands (ev): -73.6476 -73.6476 -73.6442 -73.6442 -39.3493 -39.3493 -39.3336 -39.3336 -37.6229 -37.6229 -37.6155 -37.6155 -37.6108 -37.6108 -37.5974 -37.5974 -37.1159 -37.1159 -14.6894 -14.6894 -12.5957 -12.5957 -12.5862 -12.5862 3.2730 3.2730 3.2776 3.2776 3.7260 3.7260 3.7291 3.7291 3.7364 3.7364 8.9534 8.9534 14.1212 14.1212 14.2161 14.2161 15.1701 15.1701 15.2894 15.2894 15.4564 15.4564 15.6523 15.6523 15.7841 15.7841 16.1194 16.1194 17.0400 17.0400 17.1194 17.1194 17.1543 17.1543 17.8661 17.8661 18.7245 18.7245 19.3274 19.3274 19.6265 19.6265 21.7141 21.7141 22.6510 22.6510 23.5430 23.5430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4287 PWs) bands (ev): -73.6461 -73.6461 -73.6440 -73.6440 -39.3465 -39.3465 -39.3375 -39.3375 -37.6366 -37.6366 -37.6176 -37.6176 -37.6079 -37.6079 -37.5967 -37.5967 -37.1007 -37.1007 -14.6940 -14.6940 -12.6048 -12.6048 -12.5904 -12.5904 3.2754 3.2754 3.2838 3.2838 3.7260 3.7260 3.7373 3.7373 3.7431 3.7431 9.8542 9.8542 13.2140 13.2140 14.4606 14.4606 14.6559 14.6559 15.3036 15.3036 15.6395 15.6395 15.8308 15.8308 16.0080 16.0080 16.4737 16.4737 16.6905 16.6905 16.8301 16.8301 17.0946 17.0946 17.9212 17.9212 18.8468 18.8468 18.9238 18.9238 19.4137 19.4137 21.1909 21.1909 21.5648 21.5648 21.8619 21.8619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4292 PWs) bands (ev): -73.6455 -73.6455 -73.6451 -73.6451 -39.3446 -39.3446 -39.3404 -39.3404 -37.6466 -37.6466 -37.6165 -37.6165 -37.6034 -37.6034 -37.5993 -37.5993 -37.0928 -37.0928 -14.6964 -14.6964 -12.6089 -12.6089 -12.5937 -12.5937 3.2802 3.2802 3.2840 3.2840 3.7299 3.7299 3.7391 3.7391 3.7459 3.7459 10.5522 10.5522 12.9713 12.9713 13.8897 13.8897 14.6581 14.6581 15.3233 15.3233 15.6495 15.6495 15.8149 15.8149 16.2609 16.2609 16.5036 16.5036 16.6234 16.6234 16.7376 16.7376 17.0294 17.0294 18.1457 18.1457 18.4629 18.4629 19.3291 19.3291 19.5000 19.5000 20.0543 20.0543 21.0252 21.0252 21.4301 21.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 ( 4296 PWs) bands (ev): -73.6460 -73.6460 -73.6447 -73.6447 -39.3456 -39.3456 -39.3387 -39.3387 -37.6376 -37.6376 -37.6150 -37.6150 -37.6080 -37.6080 -37.6000 -37.6000 -37.0990 -37.0990 -14.6946 -14.6946 -12.6081 -12.6081 -12.5891 -12.5891 3.2793 3.2793 3.2844 3.2844 3.7296 3.7296 3.7378 3.7378 3.7466 3.7466 10.1414 10.1414 12.9784 12.9784 14.1318 14.1318 14.5882 14.5882 15.4234 15.4234 15.4853 15.4853 15.6781 15.6781 16.2305 16.2305 16.4001 16.4001 16.6690 16.6690 16.7654 16.7654 17.0746 17.0746 18.1952 18.1952 18.5149 18.5149 19.4091 19.4091 19.6346 19.6346 20.5067 20.5067 21.9707 21.9707 22.4803 22.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 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 ( 4281 PWs) bands (ev): -73.6461 -73.6461 -73.6438 -73.6438 -39.3463 -39.3463 -39.3373 -39.3373 -37.6339 -37.6339 -37.6135 -37.6135 -37.6098 -37.6098 -37.6000 -37.6000 -37.1027 -37.1027 -14.6935 -14.6935 -12.6052 -12.6052 -12.5887 -12.5887 3.2782 3.2782 3.2834 3.2834 3.7302 3.7302 3.7346 3.7346 3.7454 3.7454 9.8245 9.8245 13.3740 13.3740 14.2042 14.2042 14.4822 14.4822 15.3472 15.3472 15.4967 15.4967 15.6307 15.6307 16.1731 16.1731 16.3897 16.3897 16.6680 16.6680 16.8660 16.8660 17.0170 17.0170 18.0399 18.0399 18.7656 18.7656 19.4195 19.4195 19.6029 19.6029 20.9488 20.9488 22.2789 22.2789 22.6309 22.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4287 PWs) bands (ev): -73.6461 -73.6461 -73.6440 -73.6440 -39.3465 -39.3465 -39.3375 -39.3375 -37.6366 -37.6366 -37.6176 -37.6176 -37.6079 -37.6079 -37.5967 -37.5967 -37.1007 -37.1007 -14.6940 -14.6940 -12.6048 -12.6048 -12.5904 -12.5904 3.2754 3.2754 3.2838 3.2838 3.7260 3.7260 3.7373 3.7373 3.7431 3.7431 9.8542 9.8542 13.2140 13.2140 14.4606 14.4606 14.6559 14.6559 15.3036 15.3036 15.6395 15.6395 15.8308 15.8308 16.0080 16.0080 16.4737 16.4737 16.6905 16.6905 16.8301 16.8301 17.0946 17.0946 17.9212 17.9212 18.8468 18.8468 18.9238 18.9238 19.4137 19.4137 21.1908 21.1908 21.5648 21.5648 21.8619 21.8619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4290 PWs) bands (ev): -73.6463 -73.6463 -73.6441 -73.6441 -39.3456 -39.3456 -39.3391 -39.3391 -37.6435 -37.6435 -37.6211 -37.6211 -37.6046 -37.6046 -37.5946 -37.5946 -37.0948 -37.0948 -14.6957 -14.6957 -12.6085 -12.6085 -12.5918 -12.5918 3.2739 3.2739 3.2841 3.2841 3.7230 3.7230 3.7387 3.7387 3.7439 3.7439 10.1813 10.1813 13.0018 13.0018 14.1951 14.1951 15.2467 15.2467 15.4464 15.4464 15.5194 15.5194 15.9065 15.9065 16.1544 16.1544 16.3459 16.3459 16.7848 16.7848 16.9240 16.9240 17.2335 17.2335 17.9427 17.9427 18.4408 18.4408 18.7121 18.7121 19.1002 19.1002 20.6111 20.6111 21.1185 21.1185 21.2715 21.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4273 PWs) bands (ev): -73.6455 -73.6455 -73.6442 -73.6442 -39.3447 -39.3447 -39.3405 -39.3405 -37.6507 -37.6507 -37.6203 -37.6203 -37.6017 -37.6017 -37.5953 -37.5953 -37.0895 -37.0895 -14.6973 -14.6973 -12.6103 -12.6103 -12.5949 -12.5949 3.2761 3.2761 3.2834 3.2834 3.7247 3.7247 3.7382 3.7382 3.7457 3.7457 10.5439 10.5439 13.1683 13.1683 13.8803 13.8803 15.1748 15.1748 15.4115 15.4115 15.7620 15.7620 15.7869 15.7869 16.1118 16.1118 16.2729 16.2729 16.7574 16.7574 17.0906 17.0906 17.1701 17.1701 18.0615 18.0615 18.3100 18.3100 18.7881 18.7881 19.2237 19.2237 19.9452 19.9452 20.3284 20.3284 20.7429 20.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0300 0.0300 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 ( 4288 PWs) bands (ev): -73.6457 -73.6457 -73.6448 -73.6448 -39.3444 -39.3444 -39.3411 -39.3411 -37.6525 -37.6525 -37.6182 -37.6182 -37.6000 -37.6000 -37.5984 -37.5984 -37.0886 -37.0886 -14.6976 -14.6976 -12.6088 -12.6088 -12.5974 -12.5974 3.2805 3.2805 3.2818 3.2818 3.7283 3.7283 3.7396 3.7396 3.7448 3.7448 10.7042 10.7042 13.4445 13.4445 13.4930 13.4930 14.9085 14.9085 15.3594 15.3594 15.6148 15.6148 16.0079 16.0079 16.0917 16.0917 16.3969 16.3969 16.6118 16.6118 16.9471 16.9471 17.0788 17.0788 18.1662 18.1662 18.2580 18.2580 19.0484 19.0484 19.5497 19.5497 19.9747 19.9747 20.2165 20.2165 20.4188 20.4188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.5861 0.5861 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 ( 4292 PWs) bands (ev): -73.6455 -73.6455 -73.6451 -73.6451 -39.3446 -39.3446 -39.3404 -39.3404 -37.6466 -37.6466 -37.6165 -37.6165 -37.6034 -37.6034 -37.5993 -37.5993 -37.0928 -37.0928 -14.6964 -14.6964 -12.6089 -12.6089 -12.5937 -12.5937 3.2802 3.2802 3.2840 3.2840 3.7299 3.7299 3.7391 3.7391 3.7459 3.7459 10.5522 10.5522 12.9713 12.9713 13.8897 13.8897 14.6581 14.6581 15.3233 15.3233 15.6495 15.6495 15.8149 15.8149 16.2609 16.2609 16.5036 16.5036 16.6234 16.6234 16.7376 16.7376 17.0294 17.0294 18.1457 18.1457 18.4629 18.4629 19.3291 19.3291 19.5000 19.5000 20.0543 20.0543 21.0252 21.0252 21.4301 21.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 ( 4319 PWs) bands (ev): -73.6461 -73.6461 -73.6459 -73.6459 -39.3440 -39.3440 -39.3410 -39.3410 -37.6418 -37.6418 -37.6133 -37.6133 -37.6056 -37.6056 -37.6034 -37.6034 -37.0955 -37.0955 -14.6958 -14.6958 -12.6108 -12.6108 -12.5899 -12.5899 3.2827 3.2827 3.2849 3.2849 3.7325 3.7325 3.7383 3.7383 3.7495 3.7495 10.6383 10.6383 12.5039 12.5039 14.1095 14.1095 14.3729 14.3729 15.4521 15.4521 15.4996 15.4996 15.6982 15.6982 16.3945 16.3945 16.4755 16.4755 16.6128 16.6128 16.6804 16.6804 16.9351 16.9351 18.2895 18.2895 18.4582 18.4582 19.5940 19.5940 19.7830 19.7830 19.9951 19.9951 21.9953 21.9953 22.6488 22.6488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1228 0.1228 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 ( 4292 PWs) bands (ev): -73.6455 -73.6455 -73.6451 -73.6451 -39.3446 -39.3446 -39.3404 -39.3404 -37.6466 -37.6466 -37.6165 -37.6165 -37.6034 -37.6034 -37.5993 -37.5993 -37.0928 -37.0928 -14.6964 -14.6964 -12.6089 -12.6089 -12.5937 -12.5937 3.2802 3.2802 3.2840 3.2840 3.7299 3.7299 3.7391 3.7391 3.7459 3.7459 10.5522 10.5522 12.9713 12.9713 13.8897 13.8897 14.6581 14.6581 15.3233 15.3233 15.6495 15.6495 15.8149 15.8149 16.2609 16.2609 16.5036 16.5036 16.6234 16.6234 16.7376 16.7376 17.0294 17.0294 18.1457 18.1457 18.4629 18.4629 19.3291 19.3291 19.5000 19.5000 20.0543 20.0543 21.0252 21.0252 21.4301 21.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 ( 4273 PWs) bands (ev): -73.6455 -73.6455 -73.6442 -73.6442 -39.3447 -39.3447 -39.3405 -39.3405 -37.6507 -37.6507 -37.6203 -37.6203 -37.6017 -37.6017 -37.5953 -37.5953 -37.0895 -37.0895 -14.6973 -14.6973 -12.6103 -12.6103 -12.5949 -12.5949 3.2761 3.2761 3.2834 3.2834 3.7247 3.7247 3.7382 3.7382 3.7457 3.7457 10.5439 10.5439 13.1683 13.1683 13.8803 13.8803 15.1748 15.1748 15.4115 15.4115 15.7620 15.7620 15.7869 15.7869 16.1118 16.1118 16.2729 16.2729 16.7574 16.7574 17.0906 17.0906 17.1701 17.1701 18.0615 18.0615 18.3100 18.3100 18.7881 18.7881 19.2237 19.2237 19.9452 19.9452 20.3284 20.3284 20.7429 20.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0300 0.0300 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 ( 4294 PWs) bands (ev): -73.6461 -73.6461 -73.6447 -73.6447 -39.3447 -39.3447 -39.3410 -39.3410 -37.6523 -37.6523 -37.6223 -37.6223 -37.6012 -37.6012 -37.5940 -37.5940 -37.0880 -37.0880 -14.6977 -14.6977 -12.6123 -12.6123 -12.5940 -12.5940 3.2742 3.2742 3.2830 3.2830 3.7225 3.7225 3.7360 3.7360 3.7473 3.7473 10.5540 10.5540 13.2447 13.2447 13.8869 13.8869 15.3234 15.3234 15.5545 15.5545 15.6624 15.6624 15.8662 15.8662 16.0076 16.0076 16.1692 16.1692 17.1185 17.1185 17.1290 17.1290 17.2084 17.2084 18.0418 18.0418 18.2174 18.2174 18.4453 18.4453 19.1817 19.1817 19.9545 19.9545 20.0169 20.0169 20.6210 20.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9656 0.9656 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 ( 4300 PWs) bands (ev): -73.6455 -73.6455 -73.6455 -73.6455 -39.3444 -39.3444 -39.3411 -39.3411 -37.6496 -37.6496 -37.6180 -37.6180 -37.6021 -37.6021 -37.5982 -37.5982 -37.0905 -37.0905 -14.6971 -14.6971 -12.6098 -12.6098 -12.5948 -12.5948 3.2799 3.2799 3.2832 3.2832 3.7293 3.7293 3.7380 3.7380 3.7463 3.7463 10.6586 10.6586 13.0804 13.0804 13.7147 13.7147 14.9084 14.9084 15.3670 15.3670 15.4562 15.4562 16.0380 16.0380 16.2531 16.2531 16.3262 16.3262 16.7376 16.7376 16.7959 16.7959 17.0327 17.0327 18.2296 18.2296 18.3088 18.3088 18.8780 18.8780 19.7196 19.7196 20.0310 20.0310 20.7623 20.7623 20.9530 20.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9197 0.9197 0.0328 0.0328 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 ( 4292 PWs) bands (ev): -73.6455 -73.6455 -73.6451 -73.6451 -39.3446 -39.3446 -39.3404 -39.3404 -37.6466 -37.6466 -37.6165 -37.6165 -37.6034 -37.6034 -37.5993 -37.5993 -37.0928 -37.0928 -14.6964 -14.6964 -12.6089 -12.6089 -12.5937 -12.5937 3.2802 3.2802 3.2840 3.2840 3.7299 3.7299 3.7391 3.7391 3.7459 3.7459 10.5522 10.5522 12.9713 12.9713 13.8897 13.8897 14.6581 14.6581 15.3232 15.3232 15.6495 15.6495 15.8149 15.8149 16.2609 16.2609 16.5036 16.5036 16.6234 16.6234 16.7376 16.7376 17.0294 17.0294 18.1457 18.1457 18.4629 18.4629 19.3291 19.3291 19.5000 19.5000 20.0543 20.0543 21.0252 21.0252 21.4301 21.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 ( 4291 PWs) bands (ev): -73.6460 -73.6460 -73.6445 -73.6445 -39.3447 -39.3447 -39.3401 -39.3401 -37.6455 -37.6455 -37.6152 -37.6152 -37.6037 -37.6037 -37.6005 -37.6005 -37.0939 -37.0939 -14.6961 -14.6961 -12.6079 -12.6079 -12.5939 -12.5939 3.2805 3.2805 3.2842 3.2842 3.7323 3.7323 3.7363 3.7363 3.7468 3.7468 10.4773 10.4773 13.1215 13.1215 13.9229 13.9229 14.4501 14.4501 15.2680 15.2680 15.4210 15.4210 16.0747 16.0747 16.3552 16.3552 16.4821 16.4821 16.5862 16.5862 16.7357 16.7357 16.8738 16.8738 18.0771 18.0771 18.6261 18.6261 19.3438 19.3438 19.5915 19.5915 20.3470 20.3470 20.7801 20.7801 22.2020 22.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4288 PWs) bands (ev): -73.6457 -73.6457 -73.6448 -73.6448 -39.3444 -39.3444 -39.3411 -39.3411 -37.6525 -37.6525 -37.6182 -37.6182 -37.6000 -37.6000 -37.5984 -37.5984 -37.0886 -37.0886 -14.6976 -14.6976 -12.6088 -12.6088 -12.5974 -12.5974 3.2805 3.2805 3.2818 3.2818 3.7283 3.7283 3.7396 3.7396 3.7448 3.7448 10.7042 10.7042 13.4445 13.4445 13.4930 13.4930 14.9085 14.9085 15.3594 15.3594 15.6148 15.6148 16.0079 16.0079 16.0917 16.0917 16.3969 16.3969 16.6118 16.6118 16.9471 16.9471 17.0788 17.0788 18.1662 18.1662 18.2580 18.2580 19.0484 19.0484 19.5497 19.5497 19.9747 19.9747 20.2165 20.2165 20.4188 20.4188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.5861 0.5861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.2627 ev ! total energy = -851.21710645 Ry Harris-Foulkes estimate = -851.21710646 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -377.03264424 Ry hartree contribution = 234.48983873 Ry xc contribution = -120.28657443 Ry ewald contribution = -588.38744956 Ry smearing contrib. (-TS) = -0.00027695 Ry convergence has been achieved in 10 iterations Writing output data file NbGaCo2.save init_run : 2.76s CPU 2.86s WALL ( 1 calls) electrons : 67.07s CPU 69.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.30s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 57.31s CPU 59.29s WALL ( 10 calls) sum_band : 9.16s CPU 9.28s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.60s CPU 0.61s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.17s WALL ( 924 calls) cegterg : 55.15s CPU 55.83s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.01s CPU 0.99s WALL ( 440 calls) addusdens : 0.23s CPU 0.23s WALL ( 10 calls) Called by *egterg: h_psi : 39.65s CPU 40.27s WALL ( 1525 calls) s_psi : 1.50s CPU 1.53s WALL ( 1525 calls) g_psi : 0.08s CPU 0.07s WALL ( 1041 calls) cdiaghg : 11.13s CPU 11.27s WALL ( 1481 calls) cegterg:over : 1.64s CPU 1.66s WALL ( 1041 calls) cegterg:upda : 1.24s CPU 1.21s WALL ( 1041 calls) cegterg:last : 0.53s CPU 0.55s WALL ( 440 calls) cdiaghg:chol : 0.68s CPU 0.66s WALL ( 1481 calls) cdiaghg:inve : 0.42s CPU 0.41s WALL ( 1481 calls) cdiaghg:para : 0.71s CPU 0.72s WALL ( 2962 calls) Called by h_psi: h_psi:vloc : 35.08s CPU 35.63s WALL ( 1525 calls) h_psi:vnl : 4.45s CPU 4.53s WALL ( 1525 calls) add_vuspsi : 2.36s CPU 2.39s WALL ( 1525 calls) General routines calbec : 2.74s CPU 2.82s WALL ( 1965 calls) fft : 0.04s CPU 0.04s WALL ( 205 calls) fftw : 39.95s CPU 40.54s WALL ( 383340 calls) Parallel routines fft_scatter : 13.62s CPU 13.67s WALL ( 383545 calls) PWSCF : 1m14.42s CPU 1m22.15s WALL This run was terminated on: 17: 9:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=