Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 7 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 11 951 951 146 Max 39 39 12 956 956 149 Sum 1393 1393 409 34327 34327 5329 bravais-lattice index = 14 lattice parameter (alat) = 7.9466 a.u. unit-cell volume = 354.8382 (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)= 7.946608 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: 34327 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 ( 952) G-vector shells 0.00 Mb ( 281) 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 5.3 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 1.3 total cpu time spent up to now is 17.8 secs total energy = -561.77173779 Ry Harris-Foulkes estimate = -561.94301526 Ry estimated scf accuracy < 0.24437598 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 2.9 total cpu time spent up to now is 25.6 secs total energy = -561.54583684 Ry Harris-Foulkes estimate = -561.91669245 Ry estimated scf accuracy < 1.43761584 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 3.0 total cpu time spent up to now is 33.2 secs total energy = -561.73051925 Ry Harris-Foulkes estimate = -562.05988174 Ry estimated scf accuracy < 2.29551300 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 40.1 secs total energy = -561.83852882 Ry Harris-Foulkes estimate = -561.85275627 Ry estimated scf accuracy < 0.10083687 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 1.8 total cpu time spent up to now is 45.9 secs total energy = -561.84058341 Ry Harris-Foulkes estimate = -561.84340813 Ry estimated scf accuracy < 0.02582190 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-05, avg # of iterations = 1.3 total cpu time spent up to now is 51.6 secs total energy = -561.84218146 Ry Harris-Foulkes estimate = -561.84218647 Ry estimated scf accuracy < 0.00003227 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-08, avg # of iterations = 4.9 total cpu time spent up to now is 62.3 secs total energy = -561.84230615 Ry Harris-Foulkes estimate = -561.84233795 Ry estimated scf accuracy < 0.00027569 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-08, avg # of iterations = 2.1 total cpu time spent up to now is 69.0 secs total energy = -561.84231489 Ry Harris-Foulkes estimate = -561.84231706 Ry estimated scf accuracy < 0.00001494 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 1.2 total cpu time spent up to now is 74.6 secs total energy = -561.84231600 Ry Harris-Foulkes estimate = -561.84231607 Ry estimated scf accuracy < 0.00000067 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.1 total cpu time spent up to now is 81.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -75.5860 -75.5860 -41.2806 -41.2806 -39.5480 -39.5480 -39.5479 -39.5479 -39.4257 -39.4257 -17.0321 -17.0321 -14.9512 -14.9512 -14.9511 -14.9511 -5.8375 -5.8375 -5.8375 -5.8375 -4.8518 -4.8518 -4.8090 -4.8090 -4.8090 -4.8090 5.6954 5.6954 12.0399 12.0399 12.2434 12.2434 12.2434 12.2434 13.5200 13.5200 13.5200 13.5200 16.1345 16.1345 16.1345 16.1345 16.2120 16.2120 17.4448 17.4448 17.4448 17.4448 20.0081 20.0081 20.7632 20.7632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 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 0.1750 ( 4300 PWs) bands (ev): -75.5864 -75.5864 -41.2808 -41.2808 -39.5497 -39.5497 -39.5481 -39.5481 -39.4236 -39.4236 -17.0337 -17.0337 -14.9549 -14.9549 -14.9516 -14.9512 -5.8458 -5.8444 -5.8444 -5.8303 -4.8567 -4.8567 -4.8183 -4.8106 -4.8106 -4.8016 5.9465 5.9465 11.9648 11.9648 12.2668 12.2668 12.3722 12.3731 13.6119 13.6221 13.6221 13.6263 15.8354 15.8354 16.0056 16.0209 16.0569 16.0569 17.0068 17.0068 17.0178 17.0233 19.7327 19.7327 20.7595 20.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5233 0.2641 0.0248 0.0248 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): -75.5860 -75.5860 -41.2808 -41.2808 -39.5531 -39.5531 -39.5480 -39.5480 -39.4192 -39.4192 -17.0373 -17.0373 -14.9631 -14.9631 -14.9523 -14.9518 -5.8601 -5.8601 -5.8490 -5.8298 -4.8687 -4.8687 -4.8226 -4.8134 -4.8134 -4.8017 6.6037 6.6037 11.5755 11.5755 12.5470 12.5470 12.6823 12.6829 13.9148 13.9448 13.9448 13.9483 15.2437 15.2437 15.5386 15.5582 15.5582 15.5795 16.4269 16.4269 16.4436 16.4468 17.9455 17.9455 21.1610 21.1610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -75.5865 -75.5865 -41.2811 -41.2811 -39.5558 -39.5558 -39.5481 -39.5481 -39.4159 -39.4159 -17.0402 -17.0402 -14.9696 -14.9696 -14.9527 -14.9525 -5.8731 -5.8731 -5.8448 -5.8362 -4.8788 -4.8788 -4.8185 -4.8151 -4.8151 -4.8092 7.2848 7.2848 11.1693 11.1693 12.8228 12.8228 12.9668 12.9685 14.3534 14.4052 14.4130 14.4130 14.8180 14.8180 14.9525 14.9837 14.9837 15.0092 16.0547 16.0547 16.1157 16.1203 16.6610 16.6610 20.9300 20.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0291 0.0291 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4300 PWs) bands (ev): -75.5864 -75.5864 -41.2808 -41.2808 -39.5497 -39.5497 -39.5481 -39.5481 -39.4236 -39.4236 -17.0337 -17.0337 -14.9549 -14.9549 -14.9516 -14.9513 -5.8458 -5.8444 -5.8444 -5.8303 -4.8567 -4.8567 -4.8183 -4.8106 -4.8106 -4.8016 5.9465 5.9465 11.9648 11.9648 12.2668 12.2668 12.3722 12.3731 13.6119 13.6221 13.6221 13.6263 15.8354 15.8354 16.0056 16.0209 16.0569 16.0569 17.0068 17.0068 17.0178 17.0233 19.7327 19.7327 20.7595 20.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5233 0.2642 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4280 PWs) bands (ev): -75.5859 -75.5859 -41.2806 -41.2806 -39.5497 -39.5497 -39.5479 -39.5479 -39.4234 -39.4234 -17.0342 -17.0342 -14.9558 -14.9558 -14.9517 -14.9517 -5.8489 -5.8489 -5.8360 -5.8360 -4.8583 -4.8583 -4.8173 -4.8173 -4.8042 -4.8042 6.0294 6.0294 11.7974 11.7974 12.3825 12.3825 12.4992 12.4992 13.5666 13.5666 13.6987 13.6987 15.8316 15.8316 15.8811 15.8811 16.0730 16.0730 16.3781 16.3781 17.4558 17.4558 20.3816 20.3816 20.4663 20.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4274 PWs) bands (ev): -75.5858 -75.5858 -41.2807 -41.2807 -39.5517 -39.5517 -39.5480 -39.5480 -39.4207 -39.4206 -17.0372 -17.0368 -14.9619 -14.9616 -14.9529 -14.9524 -5.8600 -5.8551 -5.8504 -5.8325 -4.8682 -4.8668 -4.8241 -4.8174 -4.8093 -4.8013 6.5498 6.5553 11.4976 11.5058 12.6236 12.6288 12.7879 12.7896 13.7241 13.7350 13.9205 13.9297 15.2349 15.2539 15.5166 15.5199 15.6282 15.6715 16.1120 16.1167 17.0893 17.0933 18.6646 18.7003 20.1304 20.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4288 PWs) bands (ev): -75.5863 -75.5863 -41.2810 -41.2810 -39.5541 -39.5540 -39.5481 -39.5481 -39.4177 -39.4176 -17.0405 -17.0396 -14.9680 -14.9675 -14.9541 -14.9537 -5.8714 -5.8708 -5.8500 -5.8363 -4.8782 -4.8777 -4.8262 -4.8197 -4.8106 -4.8043 7.2436 7.2611 11.2702 11.2842 12.6771 12.7045 13.0530 13.0580 14.1002 14.1319 14.2001 14.2040 14.7051 14.7514 15.0733 15.1011 15.2315 15.2762 16.0276 16.0667 16.4580 16.4747 17.0028 17.0413 20.0773 20.0781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1797 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4312 PWs) bands (ev): -75.5869 -75.5869 -41.2812 -41.2812 -39.5551 -39.5550 -39.5482 -39.5482 -39.4167 -39.4165 -17.0415 -17.0404 -14.9696 -14.9693 -14.9545 -14.9545 -5.8783 -5.8732 -5.8446 -5.8419 -4.8825 -4.8803 -4.8238 -4.8234 -4.8093 -4.8067 7.5062 7.5321 11.2497 11.2581 12.6165 12.6528 13.0590 13.0655 14.1970 14.2070 14.5209 14.5248 14.6128 14.6861 14.7923 14.8087 15.1020 15.1328 16.0136 16.0450 16.1134 16.1341 16.6773 16.7259 19.8542 19.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3792 0.0572 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4281 PWs) bands (ev): -75.5861 -75.5861 -41.2809 -41.2809 -39.5538 -39.5537 -39.5481 -39.5481 -39.4182 -39.4180 -17.0396 -17.0387 -14.9659 -14.9656 -14.9541 -14.9536 -5.8692 -5.8654 -5.8509 -5.8334 -4.8748 -4.8747 -4.8260 -4.8194 -4.8116 -4.8011 7.0156 7.0319 11.4721 11.4776 12.6280 12.6484 12.7942 12.8034 13.9368 13.9542 14.2556 14.2788 14.8226 14.8608 15.2266 15.2395 15.3604 15.3654 16.0504 16.0612 16.3697 16.4057 17.7645 17.7985 19.7068 19.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0394 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4311 PWs) bands (ev): -75.5867 -75.5867 -41.2810 -41.2809 -39.5516 -39.5516 -39.5482 -39.5482 -39.4213 -39.4212 -17.0362 -17.0357 -14.9595 -14.9593 -14.9526 -14.9521 -5.8537 -5.8525 -5.8504 -5.8298 -4.8646 -4.8629 -4.8234 -4.8133 -4.8123 -4.7995 6.3324 6.3376 11.7378 11.7417 12.4157 12.4194 12.5954 12.5981 13.6847 13.6962 13.8524 13.8664 15.4160 15.4262 15.6731 15.6740 15.9758 16.0002 16.2116 16.2136 16.9016 16.9087 19.4418 19.4863 19.8128 19.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9079 0.6216 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): -75.5860 -75.5860 -41.2808 -41.2808 -39.5531 -39.5531 -39.5480 -39.5480 -39.4192 -39.4192 -17.0373 -17.0373 -14.9631 -14.9631 -14.9523 -14.9518 -5.8601 -5.8601 -5.8490 -5.8298 -4.8687 -4.8687 -4.8226 -4.8134 -4.8134 -4.8017 6.6037 6.6037 11.5755 11.5755 12.5470 12.5470 12.6823 12.6829 13.9148 13.9448 13.9448 13.9483 15.2437 15.2437 15.5386 15.5582 15.5582 15.5795 16.4269 16.4269 16.4436 16.4468 17.9455 17.9455 21.1610 21.1610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4274 PWs) bands (ev): -75.5858 -75.5858 -41.2807 -41.2807 -39.5517 -39.5517 -39.5480 -39.5480 -39.4207 -39.4206 -17.0372 -17.0368 -14.9619 -14.9616 -14.9529 -14.9524 -5.8600 -5.8551 -5.8504 -5.8325 -4.8682 -4.8668 -4.8241 -4.8174 -4.8093 -4.8013 6.5498 6.5553 11.4976 11.5058 12.6236 12.6288 12.7879 12.7896 13.7241 13.7350 13.9205 13.9297 15.2349 15.2539 15.5166 15.5199 15.6282 15.6715 16.1120 16.1167 17.0893 17.0933 18.6646 18.7003 20.1304 20.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4304 PWs) bands (ev): -75.5866 -75.5866 -41.2810 -41.2810 -39.5509 -39.5509 -39.5483 -39.5483 -39.4212 -39.4212 -17.0385 -17.0385 -14.9649 -14.9649 -14.9529 -14.9529 -5.8631 -5.8631 -5.8449 -5.8449 -4.8730 -4.8730 -4.8222 -4.8222 -4.8070 -4.8070 6.8995 6.8995 11.1121 11.1121 13.0733 13.0733 13.2008 13.2008 13.6742 13.6742 13.9220 13.9220 14.7918 14.7918 15.3409 15.3409 15.3797 15.3797 16.0868 16.0868 17.4849 17.4849 18.7522 18.7522 18.8213 18.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4290 PWs) bands (ev): -75.5863 -75.5863 -41.2810 -41.2809 -39.5511 -39.5510 -39.5482 -39.5482 -39.4206 -39.4206 -17.0410 -17.0401 -14.9685 -14.9680 -14.9548 -14.9543 -5.8718 -5.8679 -5.8577 -5.8432 -4.8808 -4.8802 -4.8283 -4.8219 -4.8096 -4.8071 7.4611 7.4795 10.9202 10.9361 13.1424 13.1684 13.4547 13.4630 13.8700 13.9034 13.9399 13.9490 14.4518 14.4849 15.1466 15.1627 15.2386 15.2866 16.0912 16.1004 16.9270 16.9500 17.2970 17.3364 18.5786 18.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4300 PWs) bands (ev): -75.5867 -75.5866 -41.2811 -41.2811 -39.5522 -39.5521 -39.5483 -39.5483 -39.4193 -39.4192 -17.0425 -17.0410 -14.9689 -14.9681 -14.9574 -14.9569 -5.8800 -5.8744 -5.8518 -5.8466 -4.8865 -4.8826 -4.8314 -4.8257 -4.8077 -4.8061 7.7954 7.8368 11.1812 11.2278 12.5085 12.6142 13.4375 13.4492 13.8328 13.8494 14.1789 14.1961 14.5427 14.6076 15.0274 15.0585 15.1574 15.2195 16.0477 16.1014 16.2290 16.2720 16.8464 16.8777 18.7614 18.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0474 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4279 PWs) bands (ev): -75.5861 -75.5861 -41.2810 -41.2809 -39.5534 -39.5533 -39.5481 -39.5481 -39.4182 -39.4180 -17.0419 -17.0403 -14.9674 -14.9669 -14.9572 -14.9571 -5.8799 -5.8705 -5.8511 -5.8415 -4.8837 -4.8801 -4.8283 -4.8279 -4.8091 -4.8020 7.5571 7.5953 11.5948 11.6717 12.1420 12.2646 13.1084 13.1178 13.9085 13.9091 14.5016 14.5211 14.6066 14.6167 14.8037 14.8166 15.2347 15.2619 16.0102 16.0124 16.0911 16.1100 17.7629 17.7797 18.3824 18.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4404 0.4011 0.0020 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4281 PWs) bands (ev): -75.5861 -75.5861 -41.2809 -41.2809 -39.5538 -39.5537 -39.5481 -39.5481 -39.4182 -39.4180 -17.0396 -17.0387 -14.9659 -14.9656 -14.9541 -14.9536 -5.8692 -5.8654 -5.8509 -5.8334 -4.8748 -4.8747 -4.8260 -4.8194 -4.8116 -4.8011 7.0156 7.0319 11.4721 11.4776 12.6280 12.6484 12.7942 12.8034 13.9368 13.9542 14.2556 14.2788 14.8226 14.8608 15.2267 15.2395 15.3604 15.3654 16.0504 16.0612 16.3697 16.4057 17.7645 17.7985 19.7068 19.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0394 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4299 PWs) bands (ev): -75.5865 -75.5865 -41.2811 -41.2811 -39.5558 -39.5558 -39.5481 -39.5481 -39.4159 -39.4159 -17.0402 -17.0402 -14.9696 -14.9696 -14.9527 -14.9525 -5.8731 -5.8731 -5.8448 -5.8362 -4.8788 -4.8788 -4.8185 -4.8151 -4.8151 -4.8092 7.2848 7.2848 11.1693 11.1693 12.8228 12.8228 12.9668 12.9685 14.3534 14.4052 14.4130 14.4130 14.8180 14.8180 14.9525 14.9837 14.9837 15.0092 16.0547 16.0547 16.1157 16.1203 16.6610 16.6610 20.9300 20.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0291 0.0291 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4288 PWs) bands (ev): -75.5863 -75.5863 -41.2810 -41.2810 -39.5541 -39.5540 -39.5481 -39.5481 -39.4177 -39.4176 -17.0405 -17.0396 -14.9680 -14.9675 -14.9541 -14.9537 -5.8714 -5.8708 -5.8500 -5.8363 -4.8782 -4.8777 -4.8262 -4.8197 -4.8106 -4.8043 7.2436 7.2611 11.2702 11.2842 12.6771 12.7045 13.0530 13.0580 14.1002 14.1319 14.2001 14.2040 14.7051 14.7514 15.0733 15.1011 15.2315 15.2762 16.0276 16.0667 16.4580 16.4747 17.0028 17.0413 20.0773 20.0781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1797 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4290 PWs) bands (ev): -75.5863 -75.5863 -41.2810 -41.2809 -39.5511 -39.5510 -39.5482 -39.5482 -39.4206 -39.4206 -17.0410 -17.0401 -14.9685 -14.9680 -14.9548 -14.9543 -5.8718 -5.8679 -5.8577 -5.8432 -4.8808 -4.8802 -4.8283 -4.8219 -4.8096 -4.8071 7.4611 7.4795 10.9202 10.9361 13.1424 13.1684 13.4547 13.4630 13.8700 13.9034 13.9399 13.9490 14.4518 14.4849 15.1466 15.1627 15.2386 15.2866 16.0912 16.1004 16.9270 16.9500 17.2970 17.3364 18.5786 18.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4296 PWs) bands (ev): -75.5866 -75.5866 -41.2810 -41.2810 -39.5490 -39.5490 -39.5483 -39.5483 -39.4225 -39.4225 -17.0414 -17.0414 -14.9709 -14.9709 -14.9539 -14.9539 -5.8715 -5.8715 -5.8558 -5.8558 -4.8846 -4.8846 -4.8224 -4.8224 -4.8133 -4.8133 7.8198 7.8198 10.5458 10.5458 13.7168 13.7168 13.7651 13.7651 13.8247 13.8247 13.9930 13.9930 14.0835 14.0835 15.2267 15.2267 15.2673 15.2673 16.1356 16.1356 17.1352 17.1352 17.1676 17.1676 17.5226 17.5226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4949-0.6999 ( 4294 PWs) bands (ev): -75.5865 -75.5865 -41.2810 -41.2810 -39.5494 -39.5494 -39.5484 -39.5484 -39.4219 -39.4219 -17.0425 -17.0414 -14.9708 -14.9703 -14.9557 -14.9553 -5.8751 -5.8738 -5.8611 -5.8501 -4.8874 -4.8850 -4.8299 -4.8221 -4.8119 -4.8097 7.9691 7.9988 10.6490 10.6675 13.3163 13.3793 13.6579 13.6773 13.7716 13.8170 13.9469 13.9930 14.4085 14.4866 15.1768 15.2518 15.2688 15.3074 16.0686 16.0871 16.4880 16.5305 16.7541 16.7833 18.0334 18.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0106 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4300 PWs) bands (ev): -75.5867 -75.5866 -41.2811 -41.2811 -39.5522 -39.5521 -39.5483 -39.5483 -39.4193 -39.4192 -17.0425 -17.0410 -14.9689 -14.9681 -14.9574 -14.9569 -5.8800 -5.8744 -5.8518 -5.8466 -4.8865 -4.8826 -4.8314 -4.8257 -4.8077 -4.8061 7.7954 7.8368 11.1812 11.2278 12.5085 12.6142 13.4375 13.4492 13.8328 13.8494 14.1789 14.1961 14.5427 14.6076 15.0274 15.0585 15.1574 15.2195 16.0477 16.1014 16.2290 16.2720 16.8464 16.8777 18.7614 18.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0474 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4312 PWs) bands (ev): -75.5869 -75.5869 -41.2812 -41.2812 -39.5551 -39.5550 -39.5482 -39.5482 -39.4167 -39.4165 -17.0415 -17.0404 -14.9696 -14.9693 -14.9545 -14.9545 -5.8783 -5.8732 -5.8446 -5.8419 -4.8825 -4.8803 -4.8238 -4.8234 -4.8093 -4.8067 7.5062 7.5321 11.2497 11.2582 12.6165 12.6528 13.0590 13.0655 14.1970 14.2070 14.5209 14.5248 14.6128 14.6861 14.7923 14.8087 15.1020 15.1328 16.0136 16.0450 16.1134 16.1341 16.6773 16.7259 19.8542 19.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3792 0.0572 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4274 PWs) bands (ev): -75.5858 -75.5858 -41.2807 -41.2807 -39.5517 -39.5517 -39.5480 -39.5480 -39.4207 -39.4206 -17.0372 -17.0368 -14.9619 -14.9616 -14.9529 -14.9524 -5.8600 -5.8551 -5.8504 -5.8325 -4.8682 -4.8668 -4.8241 -4.8174 -4.8093 -4.8013 6.5498 6.5553 11.4976 11.5058 12.6236 12.6288 12.7879 12.7896 13.7241 13.7350 13.9205 13.9297 15.2349 15.2539 15.5166 15.5199 15.6282 15.6715 16.1120 16.1167 17.0893 17.0933 18.6646 18.7003 20.1304 20.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4311 PWs) bands (ev): -75.5867 -75.5867 -41.2810 -41.2809 -39.5516 -39.5516 -39.5482 -39.5482 -39.4213 -39.4212 -17.0362 -17.0357 -14.9595 -14.9593 -14.9526 -14.9521 -5.8537 -5.8525 -5.8504 -5.8298 -4.8646 -4.8629 -4.8234 -4.8133 -4.8123 -4.7995 6.3324 6.3376 11.7378 11.7417 12.4157 12.4194 12.5954 12.5981 13.6847 13.6962 13.8524 13.8664 15.4160 15.4262 15.6731 15.6740 15.9758 16.0002 16.2116 16.2136 16.9016 16.9087 19.4418 19.4863 19.8128 19.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9079 0.6216 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): -75.5862 -75.5862 -41.2809 -41.2809 -39.5525 -39.5524 -39.5481 -39.5481 -39.4195 -39.4193 -17.0399 -17.0389 -14.9659 -14.9654 -14.9548 -14.9542 -5.8698 -5.8620 -5.8565 -5.8360 -4.8761 -4.8754 -4.8279 -4.8214 -4.8102 -4.8018 7.0997 7.1175 11.2905 11.3078 12.7800 12.7981 13.0244 13.0492 13.8481 13.8643 14.1027 14.1267 14.7143 14.7604 15.2161 15.2412 15.3361 15.3520 16.0540 16.0658 16.6407 16.6654 18.4204 18.4766 18.5611 18.5766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0304 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4291 PWs) bands (ev): -75.5864 -75.5864 -41.2810 -41.2810 -39.5530 -39.5529 -39.5482 -39.5482 -39.4185 -39.4184 -17.0420 -17.0406 -14.9683 -14.9677 -14.9570 -14.9566 -5.8791 -5.8717 -5.8539 -5.8413 -4.8842 -4.8812 -4.8311 -4.8243 -4.8103 -4.8026 7.6334 7.6703 11.3376 11.3865 12.3632 12.4430 13.3180 13.3551 13.9336 13.9544 14.2842 14.3206 14.5224 14.5680 14.9338 14.9575 15.2069 15.2501 16.0326 16.0661 16.1934 16.2575 17.1034 17.1391 18.7475 18.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1313 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4288 PWs) bands (ev): -75.5863 -75.5863 -41.2810 -41.2810 -39.5541 -39.5540 -39.5481 -39.5481 -39.4177 -39.4176 -17.0405 -17.0396 -14.9680 -14.9675 -14.9541 -14.9537 -5.8714 -5.8708 -5.8500 -5.8363 -4.8782 -4.8777 -4.8262 -4.8197 -4.8106 -4.8043 7.2436 7.2611 11.2702 11.2842 12.6771 12.7045 13.0530 13.0580 14.1002 14.1319 14.2001 14.2040 14.7051 14.7514 15.0733 15.1011 15.2315 15.2762 16.0276 16.0667 16.4580 16.4747 17.0028 17.0413 20.0773 20.0781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1797 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4281 PWs) bands (ev): -75.5861 -75.5861 -41.2809 -41.2809 -39.5538 -39.5537 -39.5481 -39.5481 -39.4182 -39.4180 -17.0396 -17.0387 -14.9659 -14.9656 -14.9541 -14.9536 -5.8692 -5.8654 -5.8509 -5.8334 -4.8748 -4.8747 -4.8260 -4.8194 -4.8116 -4.8011 7.0156 7.0319 11.4721 11.4776 12.6280 12.6484 12.7942 12.8034 13.9368 13.9542 14.2556 14.2788 14.8226 14.8608 15.2266 15.2395 15.3604 15.3654 16.0504 16.0612 16.3697 16.4057 17.7645 17.7985 19.7068 19.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0394 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4287 PWs) bands (ev): -75.5862 -75.5862 -41.2809 -41.2809 -39.5525 -39.5524 -39.5481 -39.5481 -39.4195 -39.4193 -17.0399 -17.0389 -14.9659 -14.9654 -14.9548 -14.9542 -5.8698 -5.8620 -5.8565 -5.8360 -4.8761 -4.8754 -4.8279 -4.8214 -4.8102 -4.8018 7.0997 7.1175 11.2905 11.3078 12.7800 12.7981 13.0244 13.0492 13.8481 13.8643 14.1027 14.1267 14.7143 14.7604 15.2161 15.2412 15.3361 15.3520 16.0540 16.0658 16.6407 16.6654 18.4204 18.4766 18.5611 18.5766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0304 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4290 PWs) bands (ev): -75.5863 -75.5863 -41.2810 -41.2809 -39.5511 -39.5510 -39.5482 -39.5482 -39.4206 -39.4206 -17.0410 -17.0401 -14.9685 -14.9680 -14.9548 -14.9543 -5.8718 -5.8679 -5.8577 -5.8432 -4.8808 -4.8802 -4.8283 -4.8219 -4.8096 -4.8071 7.4611 7.4795 10.9202 10.9361 13.1424 13.1684 13.4547 13.4630 13.8700 13.9034 13.9399 13.9490 14.4518 14.4849 15.1466 15.1627 15.2386 15.2866 16.0912 16.1004 16.9270 16.9500 17.2970 17.3364 18.5786 18.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4273 PWs) bands (ev): -75.5860 -75.5860 -41.2809 -41.2808 -39.5504 -39.5504 -39.5482 -39.5482 -39.4209 -39.4208 -17.0424 -17.0411 -14.9694 -14.9688 -14.9568 -14.9562 -5.8775 -5.8684 -5.8653 -5.8446 -4.8860 -4.8838 -4.8330 -4.8212 -4.8144 -4.8040 7.8470 7.8828 10.8997 10.9331 12.8632 12.9242 13.7153 13.7291 13.8100 13.8721 14.0344 14.0436 14.4164 14.4554 15.0802 15.0977 15.2169 15.2679 16.0652 16.0801 16.3324 16.4019 17.1922 17.2253 17.8553 17.8962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0136 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4278 PWs) bands (ev): -75.5861 -75.5861 -41.2810 -41.2809 -39.5513 -39.5512 -39.5483 -39.5483 -39.4199 -39.4198 -17.0429 -17.0412 -14.9681 -14.9672 -14.9591 -14.9585 -5.8809 -5.8728 -5.8610 -5.8435 -4.8877 -4.8839 -4.8356 -4.8233 -4.8138 -4.8011 7.9169 7.9656 11.2856 11.3900 12.2057 12.3633 13.6478 13.6623 13.7837 13.8607 14.2211 14.2263 14.4192 14.4679 14.9607 14.9800 15.1939 15.2640 16.0122 16.0378 16.1763 16.2464 17.0613 17.0957 18.0271 18.0663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4042 0.0937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4291 PWs) bands (ev): -75.5864 -75.5864 -41.2810 -41.2810 -39.5530 -39.5529 -39.5482 -39.5482 -39.4185 -39.4184 -17.0420 -17.0406 -14.9683 -14.9677 -14.9570 -14.9566 -5.8791 -5.8717 -5.8539 -5.8413 -4.8842 -4.8812 -4.8311 -4.8243 -4.8103 -4.8026 7.6334 7.6703 11.3376 11.3865 12.3632 12.4430 13.3180 13.3551 13.9336 13.9544 14.2842 14.3206 14.5224 14.5680 14.9338 14.9575 15.2069 15.2501 16.0326 16.0661 16.1934 16.2575 17.1034 17.1391 18.7475 18.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1313 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4312 PWs) bands (ev): -75.5869 -75.5869 -41.2812 -41.2812 -39.5551 -39.5550 -39.5482 -39.5482 -39.4167 -39.4165 -17.0415 -17.0404 -14.9696 -14.9693 -14.9545 -14.9545 -5.8783 -5.8732 -5.8446 -5.8419 -4.8825 -4.8803 -4.8238 -4.8234 -4.8093 -4.8067 7.5062 7.5321 11.2497 11.2582 12.6165 12.6528 13.0590 13.0655 14.1970 14.2070 14.5209 14.5248 14.6128 14.6861 14.7923 14.8087 15.1020 15.1328 16.0136 16.0450 16.1134 16.1341 16.6773 16.7259 19.8542 19.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3792 0.0572 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4291 PWs) bands (ev): -75.5864 -75.5864 -41.2810 -41.2810 -39.5530 -39.5529 -39.5482 -39.5482 -39.4185 -39.4184 -17.0420 -17.0406 -14.9683 -14.9677 -14.9570 -14.9566 -5.8791 -5.8717 -5.8539 -5.8413 -4.8842 -4.8812 -4.8311 -4.8243 -4.8103 -4.8026 7.6334 7.6703 11.3376 11.3865 12.3631 12.4430 13.3180 13.3551 13.9336 13.9544 14.2842 14.3206 14.5224 14.5680 14.9338 14.9575 15.2069 15.2501 16.0326 16.0661 16.1934 16.2575 17.1034 17.1391 18.7475 18.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1313 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4273 PWs) bands (ev): -75.5860 -75.5860 -41.2809 -41.2808 -39.5504 -39.5504 -39.5482 -39.5482 -39.4209 -39.4208 -17.0424 -17.0411 -14.9694 -14.9688 -14.9568 -14.9562 -5.8775 -5.8684 -5.8653 -5.8446 -4.8860 -4.8838 -4.8330 -4.8212 -4.8144 -4.8040 7.8470 7.8828 10.8997 10.9331 12.8632 12.9242 13.7153 13.7291 13.8100 13.8721 14.0344 14.0436 14.4164 14.4554 15.0802 15.0977 15.2169 15.2679 16.0652 16.0801 16.3324 16.4019 17.1922 17.2253 17.8553 17.8962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0136 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4294 PWs) bands (ev): -75.5865 -75.5865 -41.2810 -41.2810 -39.5494 -39.5494 -39.5484 -39.5484 -39.4219 -39.4219 -17.0425 -17.0414 -14.9708 -14.9703 -14.9557 -14.9553 -5.8751 -5.8738 -5.8611 -5.8501 -4.8874 -4.8850 -4.8299 -4.8221 -4.8119 -4.8097 7.9691 7.9988 10.6490 10.6675 13.3163 13.3793 13.6579 13.6773 13.7716 13.8170 13.9469 13.9930 14.4085 14.4866 15.1768 15.2518 15.2688 15.3074 16.0686 16.0871 16.4880 16.5305 16.7541 16.7833 18.0334 18.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0106 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4300 PWs) bands (ev): -75.5867 -75.5866 -41.2811 -41.2811 -39.5522 -39.5521 -39.5483 -39.5483 -39.4193 -39.4192 -17.0425 -17.0410 -14.9689 -14.9681 -14.9574 -14.9569 -5.8800 -5.8744 -5.8518 -5.8466 -4.8865 -4.8826 -4.8314 -4.8257 -4.8077 -4.8061 7.7954 7.8368 11.1812 11.2278 12.5085 12.6142 13.4375 13.4492 13.8328 13.8494 14.1789 14.1961 14.5427 14.6076 15.0274 15.0585 15.1574 15.2195 16.0477 16.1014 16.2290 16.2720 16.8464 16.8777 18.7614 18.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0474 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4291 PWs) bands (ev): -75.5864 -75.5864 -41.2810 -41.2810 -39.5530 -39.5529 -39.5482 -39.5482 -39.4185 -39.4184 -17.0420 -17.0406 -14.9683 -14.9677 -14.9570 -14.9566 -5.8791 -5.8717 -5.8539 -5.8413 -4.8842 -4.8812 -4.8311 -4.8243 -4.8103 -4.8026 7.6334 7.6703 11.3376 11.3865 12.3632 12.4430 13.3180 13.3551 13.9336 13.9544 14.2842 14.3206 14.5224 14.5680 14.9338 14.9575 15.2069 15.2501 16.0326 16.0661 16.1934 16.2575 17.1034 17.1391 18.7475 18.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1313 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4279 PWs) bands (ev): -75.5861 -75.5861 -41.2810 -41.2809 -39.5534 -39.5533 -39.5481 -39.5481 -39.4182 -39.4180 -17.0419 -17.0403 -14.9674 -14.9669 -14.9572 -14.9571 -5.8799 -5.8705 -5.8511 -5.8415 -4.8837 -4.8801 -4.8283 -4.8279 -4.8091 -4.8020 7.5571 7.5953 11.5948 11.6717 12.1420 12.2646 13.1084 13.1178 13.9085 13.9091 14.5016 14.5211 14.6066 14.6167 14.8037 14.8166 15.2347 15.2619 16.0102 16.0124 16.0911 16.1100 17.7629 17.7797 18.3824 18.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4404 0.4011 0.0020 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4278 PWs) bands (ev): -75.5861 -75.5861 -41.2810 -41.2809 -39.5513 -39.5512 -39.5483 -39.5483 -39.4199 -39.4198 -17.0429 -17.0412 -14.9681 -14.9672 -14.9591 -14.9585 -5.8809 -5.8728 -5.8610 -5.8435 -4.8877 -4.8839 -4.8356 -4.8233 -4.8138 -4.8011 7.9169 7.9656 11.2856 11.3900 12.2057 12.3633 13.6478 13.6623 13.7837 13.8607 14.2211 14.2263 14.4192 14.4679 14.9607 14.9800 15.1939 15.2640 16.0122 16.0378 16.1763 16.2464 17.0613 17.0957 18.0271 18.0663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4042 0.0937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.0069 ev ! total energy = -561.84231610 Ry Harris-Foulkes estimate = -561.84231610 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -248.09392128 Ry hartree contribution = 151.81015705 Ry xc contribution = -95.94487190 Ry ewald contribution = -369.61326348 Ry smearing contrib. (-TS) = -0.00041649 Ry convergence has been achieved in 10 iterations Writing output data file NbCoSn.save init_run : 5.64s CPU 2.95s WALL ( 1 calls) electrons : 146.10s CPU 76.34s WALL ( 1 calls) Called by init_run: wfcinit : 4.78s CPU 2.49s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 122.90s CPU 64.15s WALL ( 11 calls) sum_band : 21.04s CPU 11.07s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.08s CPU 0.04s WALL ( 11 calls) newd : 2.04s CPU 1.07s WALL ( 11 calls) mix_rho : 0.08s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.19s WALL ( 1012 calls) cegterg : 119.24s CPU 62.29s WALL ( 484 calls) Called by sum_band: sum_band:bec : 3.54s CPU 1.77s WALL ( 484 calls) addusdens : 0.65s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 85.47s CPU 45.06s WALL ( 1695 calls) s_psi : 2.84s CPU 1.47s WALL ( 1695 calls) g_psi : 0.12s CPU 0.05s WALL ( 1167 calls) cdiaghg : 25.94s CPU 13.29s WALL ( 1607 calls) cegterg:over : 3.18s CPU 1.59s WALL ( 1167 calls) cegterg:upda : 2.43s CPU 1.21s WALL ( 1167 calls) cegterg:last : 0.98s CPU 0.51s WALL ( 484 calls) cdiaghg:chol : 1.37s CPU 0.73s WALL ( 1607 calls) cdiaghg:inve : 0.78s CPU 0.42s WALL ( 1607 calls) cdiaghg:para : 1.38s CPU 0.69s WALL ( 3214 calls) Called by h_psi: h_psi:vloc : 76.98s CPU 40.70s WALL ( 1695 calls) h_psi:vnl : 8.37s CPU 4.28s WALL ( 1695 calls) add_vuspsi : 5.09s CPU 2.54s WALL ( 1695 calls) General routines calbec : 4.28s CPU 2.30s WALL ( 2179 calls) fft : 0.32s CPU 0.17s WALL ( 211 calls) fftw : 87.81s CPU 46.41s WALL ( 302140 calls) Parallel routines fft_scatter : 40.49s CPU 21.21s WALL ( 302351 calls) PWSCF : 2m36.41s CPU 1m25.12s WALL This run was terminated on: 15:42:32 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=