Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 4 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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 band group 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) = 7.9533 a.u. unit-cell volume = 355.7339 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.953289 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 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 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Sn 14.00 118.71000 Sn( 1.00) Co 17.00 58.93320 Co( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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 0.20 Mb ( 252, 52) NL pseudopotentials 0.20 Mb ( 126, 102) 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 0.80 Mb ( 252, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.16 Mb ( 102, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 43.99729, renormalised to 44.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 12.6 secs total energy = -561.62137378 Ry Harris-Foulkes estimate = -561.98412499 Ry estimated scf accuracy < 0.46861263 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 21.2 secs total energy = -561.35041881 Ry Harris-Foulkes estimate = -562.76495963 Ry estimated scf accuracy < 5.82255080 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 29.3 secs total energy = -561.84146997 Ry Harris-Foulkes estimate = -561.87869488 Ry estimated scf accuracy < 0.14752466 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.7 secs total energy = -561.85342779 Ry Harris-Foulkes estimate = -561.87471027 Ry estimated scf accuracy < 0.10948691 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.7 total cpu time spent up to now is 41.6 secs total energy = -561.86432953 Ry Harris-Foulkes estimate = -561.86890189 Ry estimated scf accuracy < 0.02898238 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 47.1 secs total energy = -561.86688813 Ry Harris-Foulkes estimate = -561.86731072 Ry estimated scf accuracy < 0.00197428 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-06, avg # of iterations = 2.0 total cpu time spent up to now is 53.2 secs total energy = -561.86713250 Ry Harris-Foulkes estimate = -561.86718850 Ry estimated scf accuracy < 0.00041308 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 1.4 total cpu time spent up to now is 58.9 secs total energy = -561.86716394 Ry Harris-Foulkes estimate = -561.86716408 Ry estimated scf accuracy < 0.00000105 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 4.3 total cpu time spent up to now is 67.9 secs total energy = -561.86716464 Ry Harris-Foulkes estimate = -561.86716540 Ry estimated scf accuracy < 0.00000325 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.9 total cpu time spent up to now is 75.0 secs total energy = -561.86716496 Ry Harris-Foulkes estimate = -561.86716540 Ry estimated scf accuracy < 0.00000324 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 81.2 secs total energy = -561.86716519 Ry Harris-Foulkes estimate = -561.86716519 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 3.2 total cpu time spent up to now is 88.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -76.0415 -76.0415 -41.7237 -41.7237 -39.9888 -39.9888 -39.9888 -39.9888 -38.9503 -38.9503 -16.6248 -16.6248 -14.5618 -14.5618 -14.5618 -14.5618 -6.0122 -6.0122 -6.0122 -6.0122 -5.0053 -5.0053 -4.9895 -4.9895 -4.9895 -4.9895 5.8959 5.8959 12.6446 12.6446 12.8447 12.8447 12.8447 12.8447 13.4746 13.4746 13.4746 13.4746 14.5081 14.5081 14.5154 14.5154 14.5154 14.5154 17.2742 17.2742 17.2742 17.2742 19.4203 19.4203 22.1808 22.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4309 PWs) bands (ev): -76.0420 -76.0420 -41.7241 -41.7241 -39.9902 -39.9902 -39.9889 -39.9889 -38.9483 -38.9483 -16.6261 -16.6261 -14.5651 -14.5651 -14.5617 -14.5613 -6.0211 -6.0188 -6.0188 -6.0038 -5.0106 -5.0106 -4.9999 -4.9903 -4.9903 -4.9811 6.1635 6.1635 12.4387 12.4387 12.6299 12.6299 12.6839 12.6857 13.7625 13.7865 13.7888 13.7888 14.2345 14.2345 14.4989 14.4989 14.5365 14.5441 17.1072 17.1101 17.1101 17.1270 19.9789 19.9789 21.5920 21.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4284 PWs) bands (ev): -76.0415 -76.0415 -41.7245 -41.7245 -39.9932 -39.9932 -39.9889 -39.9889 -38.9437 -38.9437 -16.6288 -16.6288 -14.5724 -14.5724 -14.5611 -14.5606 -6.0337 -6.0337 -6.0237 -6.0022 -5.0234 -5.0234 -5.0044 -4.9913 -4.9913 -4.9810 6.8670 6.8670 11.7678 11.7678 12.4503 12.4503 12.5451 12.5477 13.9276 13.9276 13.9327 13.9672 14.0137 14.0137 14.8476 14.8476 14.9287 14.9408 16.8671 16.8671 16.8788 16.9054 18.9384 18.9384 20.6183 20.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4299 PWs) bands (ev): -76.0419 -76.0419 -41.7251 -41.7251 -39.9957 -39.9957 -39.9890 -39.9890 -38.9401 -38.9401 -16.6310 -16.6310 -14.5782 -14.5782 -14.5604 -14.5602 -6.0457 -6.0457 -6.0182 -6.0086 -5.0335 -5.0335 -4.9997 -4.9920 -4.9920 -4.9893 7.6145 7.6145 11.0714 11.0714 12.4164 12.4164 12.5175 12.5193 13.8275 13.8410 13.8642 13.8642 13.9246 13.9246 15.4595 15.4595 15.4830 15.4846 16.8499 16.8499 16.9165 16.9316 17.2891 17.2891 19.7667 19.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.9702 0.9667 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): -76.0420 -76.0420 -41.7241 -41.7241 -39.9902 -39.9902 -39.9889 -39.9889 -38.9483 -38.9483 -16.6261 -16.6261 -14.5651 -14.5651 -14.5617 -14.5613 -6.0211 -6.0188 -6.0188 -6.0038 -5.0106 -5.0106 -4.9999 -4.9903 -4.9903 -4.9811 6.1635 6.1635 12.4387 12.4387 12.6299 12.6299 12.6839 12.6857 13.7625 13.7865 13.7888 13.7888 14.2345 14.2345 14.4989 14.4989 14.5365 14.5441 17.1072 17.1101 17.1101 17.1270 19.9789 19.9789 21.5920 21.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4324 PWs) bands (ev): -76.0424 -76.0424 -41.7243 -41.7243 -39.9908 -39.9908 -39.9890 -39.9890 -38.9476 -38.9476 -16.6265 -16.6265 -14.5660 -14.5660 -14.5617 -14.5617 -6.0241 -6.0241 -6.0095 -6.0095 -5.0126 -5.0126 -4.9975 -4.9975 -4.9840 -4.9840 6.2526 6.2526 11.9982 11.9982 12.9194 12.9194 13.0395 13.0395 13.5974 13.5974 13.8897 13.8897 14.2391 14.2391 14.4101 14.4101 14.4493 14.4493 16.9039 16.9039 17.1413 17.1413 20.2820 20.2820 21.5757 21.5758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4313 PWs) bands (ev): -76.0422 -76.0422 -41.7249 -41.7244 -39.9941 -39.9922 -39.9891 -39.9891 -38.9445 -38.9432 -16.6288 -16.6286 -14.5717 -14.5711 -14.5619 -14.5614 -6.0344 -6.0298 -6.0240 -6.0048 -5.0233 -5.0204 -5.0055 -4.9968 -4.9888 -4.9801 6.8087 6.8142 11.5590 11.5641 12.7982 12.8080 12.9627 12.9661 13.8663 13.8691 13.9200 13.9211 14.1683 14.2059 14.5052 14.5538 14.6121 14.6135 16.5615 16.5666 16.9552 16.9600 19.3952 19.4372 20.4836 20.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4296 PWs) bands (ev): -76.0418 -76.0418 -41.7257 -41.7244 -39.9978 -39.9936 -39.9892 -39.9891 -38.9414 -38.9385 -16.6314 -16.6308 -14.5775 -14.5760 -14.5621 -14.5619 -6.0448 -6.0442 -6.0233 -6.0082 -5.0324 -5.0318 -5.0080 -5.0000 -4.9886 -4.9826 7.5512 7.5709 11.2352 11.2437 12.4101 12.4210 12.7743 12.7792 13.8374 13.8582 13.8693 13.8900 14.0743 14.1115 15.1047 15.1168 15.2341 15.2442 16.4342 16.4390 16.8595 16.8621 17.4776 17.4848 19.4521 19.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4319 PWs) bands (ev): -76.0425 -76.0425 -41.7261 -41.7246 -39.9993 -39.9941 -39.9893 -39.9892 -38.9406 -38.9369 -16.6322 -16.6314 -14.5791 -14.5771 -14.5625 -14.5621 -6.0517 -6.0463 -6.0170 -6.0140 -5.0373 -5.0338 -5.0045 -5.0041 -4.9878 -4.9843 7.8361 7.8670 11.1268 11.1616 12.3492 12.3590 12.5525 12.5580 13.8679 13.8929 13.9216 13.9345 13.9789 13.9888 15.2492 15.2677 15.5301 15.5408 16.5552 16.5697 16.7107 16.7155 17.0397 17.0507 19.0928 19.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5061 0.3173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4288 PWs) bands (ev): -76.0416 -76.0416 -41.7255 -41.7242 -39.9969 -39.9928 -39.9891 -39.9891 -38.9426 -38.9397 -16.6306 -16.6301 -14.5755 -14.5739 -14.5626 -14.5619 -6.0429 -6.0391 -6.0246 -6.0051 -5.0291 -5.0289 -5.0076 -4.9995 -4.9902 -4.9789 7.3077 7.3249 11.4552 11.4759 12.3596 12.3658 12.7055 12.7170 13.7793 13.8143 13.9716 13.9764 14.1315 14.1592 14.8240 14.8249 15.1663 15.1912 16.5623 16.5812 16.9235 16.9427 17.8985 17.9647 19.5408 19.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4321 PWs) bands (ev): -76.0424 -76.0424 -41.7248 -41.7243 -39.9931 -39.9913 -39.9891 -39.9891 -38.9461 -38.9448 -16.6279 -16.6277 -14.5694 -14.5688 -14.5621 -14.5615 -6.0282 -6.0265 -6.0251 -6.0023 -5.0197 -5.0158 -5.0052 -4.9940 -4.9907 -4.9780 6.5761 6.5810 11.9564 11.9587 12.3802 12.3842 13.0287 13.0389 13.7261 13.7550 14.0299 14.0529 14.1276 14.1678 14.4170 14.4553 14.6600 14.6965 16.8043 16.8220 17.0107 17.0312 19.9914 20.0907 20.3438 20.3690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4284 PWs) bands (ev): -76.0415 -76.0415 -41.7245 -41.7245 -39.9932 -39.9932 -39.9889 -39.9889 -38.9437 -38.9437 -16.6288 -16.6288 -14.5724 -14.5724 -14.5611 -14.5606 -6.0337 -6.0337 -6.0237 -6.0022 -5.0234 -5.0234 -5.0044 -4.9913 -4.9913 -4.9810 6.8670 6.8670 11.7678 11.7678 12.4503 12.4503 12.5451 12.5477 13.9276 13.9276 13.9327 13.9672 14.0137 14.0137 14.8476 14.8476 14.9287 14.9408 16.8671 16.8671 16.8788 16.9054 18.9384 18.9384 20.6183 20.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4313 PWs) bands (ev): -76.0422 -76.0422 -41.7249 -41.7244 -39.9941 -39.9922 -39.9891 -39.9891 -38.9445 -38.9432 -16.6288 -16.6286 -14.5717 -14.5711 -14.5619 -14.5614 -6.0344 -6.0298 -6.0240 -6.0048 -5.0233 -5.0204 -5.0055 -4.9968 -4.9888 -4.9801 6.8087 6.8142 11.5590 11.5641 12.7982 12.8080 12.9627 12.9661 13.8663 13.8691 13.9200 13.9211 14.1683 14.2059 14.5052 14.5538 14.6121 14.6135 16.5615 16.5666 16.9552 16.9600 19.3952 19.4372 20.4836 20.4889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4308 PWs) bands (ev): -76.0421 -76.0421 -41.7249 -41.7249 -39.9946 -39.9946 -39.9892 -39.9892 -38.9415 -38.9415 -16.6301 -16.6301 -14.5750 -14.5750 -14.5614 -14.5614 -6.0378 -6.0378 -6.0176 -6.0176 -5.0277 -5.0277 -5.0018 -5.0018 -4.9875 -4.9875 7.1778 7.1778 11.1520 11.1520 13.4152 13.4152 13.5282 13.5282 13.6345 13.6345 13.9391 13.9391 14.2595 14.2595 14.3309 14.3309 14.4305 14.4305 16.0089 16.0089 16.7891 16.7891 19.3069 19.3069 19.3884 19.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4290 PWs) bands (ev): -76.0417 -76.0417 -41.7258 -41.7246 -39.9987 -39.9946 -39.9892 -39.9891 -38.9399 -38.9370 -16.6323 -16.6317 -14.5793 -14.5778 -14.5624 -14.5623 -6.0459 -6.0419 -6.0307 -6.0150 -5.0341 -5.0338 -5.0108 -5.0037 -4.9893 -4.9865 7.7467 7.7682 11.0771 11.0808 12.9175 12.9498 13.3605 13.3763 13.8960 13.8968 13.9830 14.0161 14.2264 14.2529 14.5252 14.5548 14.9469 14.9660 15.7124 15.7230 16.6250 16.6391 17.6168 17.6251 18.4309 18.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4306 PWs) bands (ev): -76.0422 -76.0422 -41.7266 -41.7244 -40.0014 -39.9939 -39.9894 -39.9893 -38.9396 -38.9343 -16.6334 -16.6323 -14.5800 -14.5765 -14.5651 -14.5643 -6.0544 -6.0482 -6.0235 -6.0180 -5.0405 -5.0347 -5.0140 -5.0088 -4.9868 -4.9841 8.0719 8.1212 11.4632 11.4646 12.2633 12.3297 12.9387 12.9515 13.7778 13.8015 14.0873 14.1206 14.1665 14.2289 14.6342 14.6982 15.4316 15.4527 15.8004 15.8212 16.4875 16.5176 17.0082 17.0636 18.4721 18.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4307 PWs) bands (ev): -76.0422 -76.0422 -41.7265 -41.7243 -40.0006 -39.9931 -39.9894 -39.9893 -38.9408 -38.9355 -16.6326 -16.6316 -14.5780 -14.5740 -14.5660 -14.5645 -6.0542 -6.0445 -6.0231 -6.0126 -5.0382 -5.0328 -5.0104 -5.0092 -4.9886 -4.9793 7.8584 7.9026 11.5397 11.5961 12.2256 12.2329 12.5549 12.5581 13.8295 13.8370 14.0705 14.1325 14.2033 14.2369 14.7002 14.7804 15.3796 15.4149 16.2859 16.3386 16.3868 16.4169 17.3070 17.3211 18.3782 18.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4288 PWs) bands (ev): -76.0416 -76.0416 -41.7255 -41.7242 -39.9969 -39.9928 -39.9891 -39.9891 -38.9426 -38.9397 -16.6306 -16.6301 -14.5755 -14.5739 -14.5626 -14.5619 -6.0429 -6.0391 -6.0246 -6.0051 -5.0291 -5.0289 -5.0076 -4.9995 -4.9902 -4.9789 7.3077 7.3249 11.4552 11.4759 12.3596 12.3658 12.7055 12.7170 13.7793 13.8143 13.9716 13.9764 14.1315 14.1592 14.8240 14.8249 15.1663 15.1912 16.5623 16.5812 16.9235 16.9427 17.8985 17.9647 19.5408 19.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4299 PWs) bands (ev): -76.0419 -76.0419 -41.7251 -41.7251 -39.9957 -39.9957 -39.9890 -39.9890 -38.9401 -38.9401 -16.6310 -16.6310 -14.5782 -14.5782 -14.5604 -14.5602 -6.0457 -6.0457 -6.0182 -6.0086 -5.0335 -5.0335 -4.9997 -4.9920 -4.9920 -4.9893 7.6145 7.6145 11.0714 11.0714 12.4164 12.4164 12.5175 12.5193 13.8275 13.8410 13.8642 13.8642 13.9246 13.9246 15.4595 15.4595 15.4830 15.4846 16.8499 16.8499 16.9165 16.9316 17.2891 17.2891 19.7667 19.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.9702 0.9667 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): -76.0418 -76.0418 -41.7257 -41.7244 -39.9978 -39.9936 -39.9892 -39.9891 -38.9414 -38.9385 -16.6314 -16.6308 -14.5775 -14.5760 -14.5621 -14.5619 -6.0448 -6.0442 -6.0233 -6.0082 -5.0324 -5.0318 -5.0080 -5.0000 -4.9886 -4.9826 7.5512 7.5709 11.2352 11.2437 12.4101 12.4210 12.7743 12.7792 13.8374 13.8582 13.8693 13.8900 14.0743 14.1115 15.1047 15.1168 15.2341 15.2442 16.4342 16.4390 16.8595 16.8621 17.4776 17.4848 19.4521 19.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4290 PWs) bands (ev): -76.0417 -76.0417 -41.7258 -41.7246 -39.9987 -39.9946 -39.9892 -39.9891 -38.9399 -38.9370 -16.6323 -16.6317 -14.5793 -14.5778 -14.5624 -14.5623 -6.0459 -6.0419 -6.0307 -6.0150 -5.0341 -5.0338 -5.0108 -5.0037 -4.9893 -4.9865 7.7467 7.7682 11.0771 11.0808 12.9175 12.9498 13.3605 13.3763 13.8960 13.8968 13.9830 14.0161 14.2264 14.2529 14.5252 14.5548 14.9469 14.9660 15.7124 15.7230 16.6250 16.6391 17.6168 17.6251 18.4309 18.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4296 PWs) bands (ev): -76.0419 -76.0419 -41.7255 -41.7255 -39.9978 -39.9978 -39.9893 -39.9893 -38.9367 -38.9367 -16.6331 -16.6331 -14.5821 -14.5821 -14.5612 -14.5612 -6.0447 -6.0447 -6.0291 -6.0291 -5.0377 -5.0377 -5.0039 -5.0039 -4.9951 -4.9951 8.0608 8.0608 11.0106 11.0106 13.2990 13.2990 13.7030 13.7030 13.7416 13.7416 13.8573 13.8573 14.2999 14.2999 14.8538 14.8538 14.9821 14.9821 15.2778 15.2778 16.4119 16.4119 17.4540 17.4540 17.4836 17.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4296 PWs) bands (ev): -76.0420 -76.0420 -41.7263 -41.7248 -40.0008 -39.9956 -39.9894 -39.9893 -38.9378 -38.9342 -16.6338 -16.6331 -14.5826 -14.5806 -14.5627 -14.5626 -6.0486 -6.0476 -6.0340 -6.0222 -5.0402 -5.0373 -5.0138 -5.0057 -4.9920 -4.9896 8.1850 8.2199 11.2301 11.2470 13.0191 13.1098 13.4476 13.4722 13.4726 13.4940 13.9634 14.0032 14.2097 14.2747 14.6700 14.7404 15.3160 15.3259 15.5127 15.5235 16.3807 16.4405 16.9480 16.9848 17.4031 17.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7865 0.6242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4306 PWs) bands (ev): -76.0422 -76.0422 -41.7266 -41.7244 -40.0014 -39.9939 -39.9894 -39.9893 -38.9396 -38.9343 -16.6334 -16.6323 -14.5800 -14.5765 -14.5651 -14.5643 -6.0544 -6.0482 -6.0235 -6.0180 -5.0405 -5.0347 -5.0140 -5.0088 -4.9868 -4.9841 8.0719 8.1212 11.4632 11.4646 12.2633 12.3297 12.9387 12.9515 13.7778 13.8015 14.0873 14.1206 14.1665 14.2289 14.6342 14.6982 15.4316 15.4527 15.8004 15.8212 16.4875 16.5176 17.0082 17.0636 18.4721 18.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9967 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): -76.0425 -76.0425 -41.7261 -41.7246 -39.9993 -39.9941 -39.9893 -39.9892 -38.9406 -38.9369 -16.6322 -16.6314 -14.5791 -14.5771 -14.5625 -14.5621 -6.0517 -6.0463 -6.0170 -6.0140 -5.0373 -5.0338 -5.0045 -5.0041 -4.9878 -4.9843 7.8361 7.8670 11.1268 11.1616 12.3492 12.3590 12.5525 12.5580 13.8679 13.8929 13.9216 13.9345 13.9789 13.9888 15.2492 15.2677 15.5301 15.5408 16.5552 16.5697 16.7107 16.7155 17.0397 17.0507 19.0928 19.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5061 0.3173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4313 PWs) bands (ev): -76.0422 -76.0422 -41.7249 -41.7244 -39.9941 -39.9922 -39.9891 -39.9891 -38.9445 -38.9432 -16.6288 -16.6286 -14.5717 -14.5711 -14.5619 -14.5614 -6.0344 -6.0298 -6.0240 -6.0048 -5.0233 -5.0204 -5.0055 -4.9968 -4.9888 -4.9801 6.8087 6.8142 11.5590 11.5641 12.7982 12.8080 12.9627 12.9661 13.8663 13.8691 13.9200 13.9211 14.1683 14.2059 14.5052 14.5538 14.6121 14.6135 16.5615 16.5666 16.9552 16.9600 19.3952 19.4372 20.4836 20.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4321 PWs) bands (ev): -76.0424 -76.0424 -41.7248 -41.7243 -39.9931 -39.9913 -39.9891 -39.9891 -38.9461 -38.9448 -16.6279 -16.6277 -14.5694 -14.5688 -14.5621 -14.5615 -6.0282 -6.0265 -6.0251 -6.0023 -5.0197 -5.0158 -5.0052 -4.9940 -4.9907 -4.9780 6.5761 6.5810 11.9564 11.9587 12.3802 12.3842 13.0287 13.0389 13.7261 13.7550 14.0299 14.0529 14.1276 14.1678 14.4170 14.4553 14.6600 14.6965 16.8043 16.8220 17.0107 17.0312 19.9914 20.0907 20.3438 20.3690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4287 PWs) bands (ev): -76.0415 -76.0415 -41.7256 -41.7242 -39.9975 -39.9930 -39.9891 -39.9890 -38.9421 -38.9389 -16.6311 -16.6304 -14.5760 -14.5742 -14.5632 -14.5625 -6.0440 -6.0365 -6.0295 -6.0076 -5.0301 -5.0287 -5.0102 -5.0022 -4.9900 -4.9796 7.3893 7.4086 11.2864 11.2961 12.6485 12.7035 12.9806 13.0626 13.8115 13.8336 13.9890 14.0163 14.2394 14.2697 14.5733 14.6027 14.9076 14.9365 16.2152 16.2402 16.8283 16.8478 17.9889 18.0461 19.0753 19.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4292 PWs) bands (ev): -76.0418 -76.0418 -41.7264 -41.7242 -40.0006 -39.9934 -39.9893 -39.9892 -38.9403 -38.9353 -16.6329 -16.6319 -14.5789 -14.5755 -14.5651 -14.5641 -6.0535 -6.0454 -6.0259 -6.0126 -5.0381 -5.0339 -5.0136 -5.0059 -4.9902 -4.9798 7.9312 7.9750 11.3830 11.4068 12.2535 12.3062 12.8143 12.8959 13.8408 13.8511 13.9766 14.0271 14.1863 14.2357 14.8224 14.8676 15.2050 15.2179 16.1782 16.2250 16.5606 16.6450 17.0401 17.0771 18.3951 18.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4296 PWs) bands (ev): -76.0418 -76.0418 -41.7257 -41.7244 -39.9978 -39.9936 -39.9892 -39.9891 -38.9414 -38.9385 -16.6314 -16.6308 -14.5775 -14.5760 -14.5621 -14.5619 -6.0448 -6.0442 -6.0233 -6.0082 -5.0324 -5.0318 -5.0080 -5.0000 -4.9886 -4.9826 7.5512 7.5709 11.2352 11.2437 12.4101 12.4210 12.7743 12.7792 13.8374 13.8582 13.8693 13.8900 14.0743 14.1115 15.1047 15.1168 15.2341 15.2442 16.4342 16.4390 16.8595 16.8621 17.4776 17.4848 19.4521 19.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4288 PWs) bands (ev): -76.0416 -76.0416 -41.7255 -41.7242 -39.9969 -39.9928 -39.9891 -39.9891 -38.9426 -38.9397 -16.6306 -16.6301 -14.5755 -14.5739 -14.5626 -14.5619 -6.0429 -6.0391 -6.0246 -6.0051 -5.0291 -5.0289 -5.0076 -4.9995 -4.9902 -4.9789 7.3077 7.3249 11.4552 11.4759 12.3596 12.3658 12.7055 12.7170 13.7793 13.8143 13.9716 13.9764 14.1315 14.1592 14.8240 14.8249 15.1663 15.1912 16.5623 16.5812 16.9235 16.9427 17.8985 17.9647 19.5408 19.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4287 PWs) bands (ev): -76.0415 -76.0415 -41.7256 -41.7242 -39.9975 -39.9930 -39.9891 -39.9890 -38.9421 -38.9389 -16.6311 -16.6304 -14.5760 -14.5742 -14.5632 -14.5625 -6.0440 -6.0365 -6.0295 -6.0076 -5.0301 -5.0287 -5.0102 -5.0022 -4.9900 -4.9796 7.3893 7.4086 11.2864 11.2961 12.6485 12.7035 12.9806 13.0626 13.8115 13.8336 13.9890 14.0163 14.2394 14.2697 14.5733 14.6027 14.9076 14.9365 16.2152 16.2402 16.8283 16.8478 17.9889 18.0461 19.0753 19.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4290 PWs) bands (ev): -76.0417 -76.0417 -41.7258 -41.7246 -39.9987 -39.9946 -39.9892 -39.9891 -38.9399 -38.9370 -16.6323 -16.6317 -14.5793 -14.5778 -14.5624 -14.5623 -6.0459 -6.0419 -6.0307 -6.0150 -5.0341 -5.0338 -5.0108 -5.0037 -4.9893 -4.9865 7.7467 7.7682 11.0771 11.0808 12.9175 12.9498 13.3605 13.3763 13.8960 13.8968 13.9830 14.0161 14.2264 14.2529 14.5252 14.5548 14.9469 14.9660 15.7124 15.7230 16.6250 16.6391 17.6168 17.6251 18.4309 18.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4275 PWs) bands (ev): -76.0414 -76.0414 -41.7263 -41.7244 -40.0010 -39.9945 -39.9892 -39.9891 -38.9389 -38.9343 -16.6336 -16.6326 -14.5810 -14.5782 -14.5642 -14.5636 -6.0522 -6.0425 -6.0370 -6.0160 -5.0383 -5.0367 -5.0174 -5.0031 -4.9961 -4.9819 8.0952 8.1378 11.2814 11.3017 12.7268 12.7896 13.3750 13.4627 13.6999 13.7363 13.9839 14.0216 14.1054 14.1269 14.6293 14.6824 14.9313 14.9537 15.8888 15.8998 16.4778 16.5731 17.0719 17.1013 17.5548 17.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4288 PWs) bands (ev): -76.0417 -76.0417 -41.7267 -41.7242 -40.0022 -39.9937 -39.9894 -39.9893 -38.9393 -38.9333 -16.6338 -16.6326 -14.5800 -14.5755 -14.5670 -14.5654 -6.0564 -6.0462 -6.0325 -6.0145 -5.0409 -5.0361 -5.0192 -5.0059 -4.9949 -4.9782 8.1640 8.2221 11.6660 11.7577 12.2113 12.3695 13.0714 13.1608 13.5645 13.5938 14.0879 14.1027 14.2400 14.3109 14.4135 14.4542 15.0244 15.0400 16.1544 16.2078 16.3903 16.4765 16.9756 17.0360 17.6788 17.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4292 PWs) bands (ev): -76.0418 -76.0418 -41.7264 -41.7242 -40.0006 -39.9934 -39.9893 -39.9892 -38.9403 -38.9353 -16.6329 -16.6319 -14.5789 -14.5755 -14.5651 -14.5641 -6.0535 -6.0454 -6.0259 -6.0126 -5.0381 -5.0339 -5.0136 -5.0059 -4.9902 -4.9798 7.9312 7.9750 11.3830 11.4068 12.2535 12.3062 12.8143 12.8959 13.8408 13.8511 13.9766 14.0271 14.1863 14.2357 14.8224 14.8676 15.2050 15.2179 16.1782 16.2250 16.5606 16.6450 17.0401 17.0771 18.3951 18.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4319 PWs) bands (ev): -76.0425 -76.0425 -41.7261 -41.7246 -39.9993 -39.9941 -39.9893 -39.9892 -38.9406 -38.9369 -16.6322 -16.6314 -14.5791 -14.5771 -14.5625 -14.5621 -6.0517 -6.0463 -6.0170 -6.0140 -5.0373 -5.0338 -5.0045 -5.0041 -4.9878 -4.9843 7.8361 7.8670 11.1268 11.1616 12.3492 12.3590 12.5525 12.5580 13.8679 13.8929 13.9216 13.9345 13.9789 13.9888 15.2492 15.2677 15.5301 15.5408 16.5552 16.5697 16.7107 16.7155 17.0397 17.0507 19.0928 19.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5061 0.3173 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): -76.0418 -76.0418 -41.7264 -41.7242 -40.0006 -39.9934 -39.9893 -39.9892 -38.9403 -38.9353 -16.6329 -16.6319 -14.5789 -14.5755 -14.5651 -14.5641 -6.0535 -6.0454 -6.0259 -6.0126 -5.0381 -5.0339 -5.0136 -5.0059 -4.9902 -4.9798 7.9312 7.9750 11.3830 11.4068 12.2535 12.3062 12.8143 12.8959 13.8408 13.8511 13.9766 14.0271 14.1863 14.2357 14.8224 14.8676 15.2050 15.2179 16.1782 16.2250 16.5606 16.6450 17.0401 17.0771 18.3951 18.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4275 PWs) bands (ev): -76.0414 -76.0414 -41.7263 -41.7244 -40.0010 -39.9945 -39.9892 -39.9891 -38.9389 -38.9343 -16.6336 -16.6326 -14.5810 -14.5782 -14.5642 -14.5636 -6.0522 -6.0425 -6.0370 -6.0160 -5.0383 -5.0367 -5.0174 -5.0031 -4.9961 -4.9819 8.0952 8.1378 11.2814 11.3017 12.7268 12.7896 13.3750 13.4627 13.6999 13.7363 13.9839 14.0216 14.1054 14.1269 14.6293 14.6824 14.9313 14.9537 15.8888 15.8998 16.4778 16.5731 17.0719 17.1013 17.5548 17.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4296 PWs) bands (ev): -76.0420 -76.0420 -41.7263 -41.7248 -40.0008 -39.9956 -39.9894 -39.9893 -38.9378 -38.9342 -16.6338 -16.6331 -14.5826 -14.5806 -14.5627 -14.5626 -6.0486 -6.0476 -6.0340 -6.0222 -5.0402 -5.0373 -5.0138 -5.0057 -4.9920 -4.9896 8.1850 8.2199 11.2301 11.2470 13.0191 13.1098 13.4476 13.4722 13.4726 13.4940 13.9634 14.0032 14.2097 14.2747 14.6700 14.7404 15.3160 15.3259 15.5127 15.5235 16.3807 16.4405 16.9480 16.9848 17.4031 17.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7866 0.6242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4306 PWs) bands (ev): -76.0422 -76.0422 -41.7266 -41.7244 -40.0014 -39.9939 -39.9894 -39.9893 -38.9396 -38.9343 -16.6334 -16.6323 -14.5800 -14.5765 -14.5651 -14.5643 -6.0544 -6.0482 -6.0235 -6.0180 -5.0405 -5.0347 -5.0140 -5.0088 -4.9868 -4.9841 8.0719 8.1212 11.4632 11.4646 12.2633 12.3297 12.9387 12.9515 13.7778 13.8015 14.0873 14.1206 14.1665 14.2289 14.6342 14.6982 15.4316 15.4527 15.8004 15.8212 16.4875 16.5176 17.0082 17.0636 18.4721 18.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9967 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): -76.0418 -76.0418 -41.7264 -41.7242 -40.0006 -39.9934 -39.9893 -39.9892 -38.9403 -38.9353 -16.6329 -16.6319 -14.5789 -14.5755 -14.5651 -14.5641 -6.0535 -6.0454 -6.0259 -6.0126 -5.0381 -5.0339 -5.0136 -5.0059 -4.9902 -4.9798 7.9312 7.9750 11.3830 11.4068 12.2535 12.3062 12.8143 12.8959 13.8408 13.8511 13.9766 14.0271 14.1863 14.2357 14.8224 14.8676 15.2050 15.2179 16.1782 16.2250 16.5606 16.6450 17.0401 17.0771 18.3951 18.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4307 PWs) bands (ev): -76.0422 -76.0422 -41.7265 -41.7243 -40.0006 -39.9931 -39.9894 -39.9893 -38.9408 -38.9355 -16.6326 -16.6316 -14.5780 -14.5740 -14.5660 -14.5645 -6.0542 -6.0445 -6.0231 -6.0126 -5.0382 -5.0328 -5.0104 -5.0092 -4.9886 -4.9793 7.8584 7.9026 11.5397 11.5961 12.2256 12.2329 12.5549 12.5581 13.8295 13.8370 14.0705 14.1325 14.2033 14.2369 14.7002 14.7804 15.3796 15.4149 16.2859 16.3386 16.3868 16.4169 17.3070 17.3211 18.3782 18.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 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): -76.0417 -76.0417 -41.7267 -41.7242 -40.0022 -39.9937 -39.9894 -39.9893 -38.9393 -38.9333 -16.6338 -16.6326 -14.5800 -14.5755 -14.5670 -14.5654 -6.0564 -6.0462 -6.0325 -6.0145 -5.0409 -5.0361 -5.0192 -5.0059 -4.9949 -4.9782 8.1640 8.2221 11.6660 11.7577 12.2113 12.3695 13.0714 13.1608 13.5645 13.5938 14.0879 14.1027 14.2400 14.3109 14.4135 14.4542 15.0244 15.0400 16.1544 16.2078 16.3903 16.4765 16.9756 17.0360 17.6788 17.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.5304 ev ! total energy = -561.86716519 Ry Harris-Foulkes estimate = -561.86716519 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -246.67291435 Ry hartree contribution = 150.91899790 Ry xc contribution = -95.94036859 Ry ewald contribution = -370.17273650 Ry smearing contrib. (-TS) = -0.00014365 Ry convergence has been achieved in 12 iterations Writing output data file NbCoSn.save init_run : 5.57s CPU 2.94s WALL ( 1 calls) electrons : 159.69s CPU 83.06s WALL ( 1 calls) Called by init_run: wfcinit : 4.76s CPU 2.49s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 133.75s CPU 69.47s WALL ( 12 calls) sum_band : 23.53s CPU 12.32s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.08s CPU 0.05s WALL ( 13 calls) newd : 2.44s CPU 1.26s WALL ( 13 calls) mix_rho : 0.08s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.20s WALL ( 1100 calls) cegterg : 129.67s CPU 67.43s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.77s CPU 1.92s WALL ( 528 calls) addusdens : 0.70s CPU 0.38s WALL ( 12 calls) Called by *egterg: h_psi : 93.30s CPU 48.85s WALL ( 1862 calls) s_psi : 3.04s CPU 1.57s WALL ( 1862 calls) g_psi : 0.10s CPU 0.06s WALL ( 1290 calls) cdiaghg : 27.95s CPU 14.19s WALL ( 1818 calls) cegterg:over : 3.32s CPU 1.66s WALL ( 1290 calls) cegterg:upda : 2.32s CPU 1.26s WALL ( 1290 calls) cegterg:last : 0.96s CPU 0.55s WALL ( 528 calls) cdiaghg:chol : 1.48s CPU 0.78s WALL ( 1818 calls) cdiaghg:inve : 0.94s CPU 0.43s WALL ( 1818 calls) cdiaghg:para : 1.33s CPU 0.73s WALL ( 3636 calls) Called by h_psi: h_psi:vloc : 84.38s CPU 44.24s WALL ( 1862 calls) h_psi:vnl : 8.78s CPU 4.53s WALL ( 1862 calls) add_vuspsi : 5.29s CPU 2.68s WALL ( 1862 calls) General routines calbec : 4.62s CPU 2.45s WALL ( 2390 calls) fft : 0.30s CPU 0.15s WALL ( 243 calls) fftw : 96.74s CPU 50.80s WALL ( 323200 calls) Parallel routines fft_scatter : 37.82s CPU 19.88s WALL ( 323443 calls) PWSCF : 2m49.60s CPU 1m32.51s WALL This run was terminated on: 15:42:36 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=