Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:36:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 11 951 951 143 Max 39 39 12 956 956 147 Sum 1393 1393 397 34327 34327 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.9306 a.u. unit-cell volume = 352.6945 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 7.930573 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Co 17.00 58.93320 Co( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 34327 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 248, 60) NL pseudopotentials 0.26 Mb ( 124, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 952) G-vector shells 0.00 Mb ( 300) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 248, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 49.99583, renormalised to 50.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 10.9 secs total energy = -684.95075680 Ry Harris-Foulkes estimate = -685.49959043 Ry estimated scf accuracy < 0.71404434 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 18.0 secs total energy = -684.42075792 Ry Harris-Foulkes estimate = -686.01967389 Ry estimated scf accuracy < 5.94315204 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs total energy = -685.08170670 Ry Harris-Foulkes estimate = -685.38595323 Ry estimated scf accuracy < 1.47135848 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 2.0 total cpu time spent up to now is 29.8 secs total energy = -685.26555591 Ry Harris-Foulkes estimate = -685.28762566 Ry estimated scf accuracy < 0.09161983 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.1 total cpu time spent up to now is 35.0 secs total energy = -685.27086297 Ry Harris-Foulkes estimate = -685.27370841 Ry estimated scf accuracy < 0.01543977 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 1.9 total cpu time spent up to now is 39.8 secs total energy = -685.27215009 Ry Harris-Foulkes estimate = -685.27223303 Ry estimated scf accuracy < 0.00039048 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-07, avg # of iterations = 4.0 total cpu time spent up to now is 46.8 secs total energy = -685.27225777 Ry Harris-Foulkes estimate = -685.27228900 Ry estimated scf accuracy < 0.00014191 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 1.5 total cpu time spent up to now is 51.6 secs total energy = -685.27227373 Ry Harris-Foulkes estimate = -685.27227404 Ry estimated scf accuracy < 0.00000174 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 3.2 total cpu time spent up to now is 58.1 secs total energy = -685.27227425 Ry Harris-Foulkes estimate = -685.27227429 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 63.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -74.8531 -74.8531 -74.8501 -74.8501 -40.5542 -40.5542 -40.5312 -40.5312 -38.8223 -38.8223 -38.8223 -38.8223 -38.7963 -38.7963 -38.7963 -38.7963 -38.1918 -38.1918 -15.7491 -15.7491 -13.6494 -13.6494 -13.6494 -13.6494 7.7260 7.7260 13.2408 13.2408 13.2408 13.2408 14.0384 14.0384 14.0425 14.0425 14.0425 14.0425 14.6693 14.6693 14.6693 14.6693 14.7000 14.7000 16.3643 16.3643 16.3643 16.3643 16.4301 16.4301 16.5645 16.5645 16.5645 16.5645 18.6482 18.6482 18.6482 18.6482 21.5324 21.5373 21.5460 21.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4270 PWs) bands (ev): -74.8527 -74.8527 -74.8498 -74.8498 -40.5531 -40.5531 -40.5327 -40.5327 -38.8213 -38.8213 -38.8210 -38.8210 -38.8019 -38.8019 -38.7975 -38.7975 -38.1860 -38.1860 -15.7510 -15.7510 -13.6548 -13.6548 -13.6498 -13.6498 8.0244 8.0244 13.1834 13.1834 13.1895 13.1895 13.8588 13.8588 14.2016 14.2016 14.2075 14.2075 14.5586 14.5586 14.6567 14.6567 14.6812 14.6812 15.9948 15.9948 16.0749 16.0749 16.1005 16.1005 16.8841 16.8841 16.9001 16.9001 18.4834 18.4834 18.4857 18.4857 21.2707 21.2707 22.0062 22.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4251 PWs) bands (ev): -74.8523 -74.8523 -74.8494 -74.8494 -40.5501 -40.5501 -40.5368 -40.5368 -38.8235 -38.8235 -38.8173 -38.8173 -38.8101 -38.8101 -38.8012 -38.8012 -38.1733 -38.1733 -15.7555 -15.7555 -13.6668 -13.6668 -13.6508 -13.6508 8.8624 8.8624 13.1108 13.1108 13.1410 13.1410 13.1623 13.1623 14.1709 14.1709 14.3283 14.3283 14.3375 14.3375 14.8102 14.8102 14.8450 14.8450 15.6951 15.6951 15.7346 15.7346 15.8082 15.8082 17.1934 17.1934 17.2205 17.2205 18.3962 18.3962 18.4038 18.4038 20.4965 20.4965 21.6697 21.6697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4257 PWs) bands (ev): -74.8513 -74.8513 -74.8507 -74.8507 -40.5466 -40.5466 -40.5415 -40.5415 -38.8317 -38.8317 -38.8123 -38.8123 -38.8100 -38.8100 -38.8064 -38.8064 -38.1636 -38.1636 -15.7590 -15.7590 -13.6763 -13.6763 -13.6517 -13.6517 10.0654 10.0654 11.6739 11.6739 13.1525 13.1525 13.1828 13.1828 14.3183 14.3183 14.3367 14.3367 14.4296 14.4296 15.0098 15.0098 15.0333 15.0333 15.4460 15.4460 15.4911 15.4911 15.6264 15.6264 17.2654 17.2654 17.3155 17.3155 18.6880 18.6880 18.7246 18.7246 19.2157 19.2157 21.2580 21.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4270 PWs) bands (ev): -74.8527 -74.8527 -74.8498 -74.8498 -40.5531 -40.5531 -40.5327 -40.5327 -38.8213 -38.8213 -38.8210 -38.8210 -38.8019 -38.8019 -38.7975 -38.7975 -38.1860 -38.1860 -15.7510 -15.7510 -13.6548 -13.6548 -13.6498 -13.6498 8.0244 8.0244 13.1834 13.1834 13.1895 13.1895 13.8588 13.8588 14.2016 14.2016 14.2075 14.2075 14.5586 14.5586 14.6567 14.6567 14.6812 14.6812 15.9948 15.9948 16.0749 16.0749 16.1005 16.1005 16.8841 16.8841 16.9001 16.9001 18.4834 18.4834 18.4857 18.4857 21.2707 21.2707 22.0062 22.0068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4256 PWs) bands (ev): -74.8529 -74.8529 -74.8488 -74.8488 -40.5525 -40.5525 -40.5333 -40.5333 -38.8227 -38.8227 -38.8183 -38.8183 -38.8063 -38.8063 -38.7957 -38.7957 -38.1841 -38.1841 -15.7517 -15.7517 -13.6555 -13.6555 -13.6510 -13.6510 8.1211 8.1211 12.8678 12.8678 13.4252 13.4252 14.1054 14.1054 14.1100 14.1100 14.1603 14.1603 14.2281 14.2281 14.8613 14.8613 14.8909 14.8909 15.9726 15.9726 16.0805 16.0805 16.1281 16.1281 16.5592 16.5592 17.0173 17.0173 18.3586 18.3586 18.4185 18.4185 21.4204 21.4204 21.9210 21.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4245 PWs) bands (ev): -74.8524 -74.8524 -74.8489 -74.8489 -40.5504 -40.5504 -40.5364 -40.5364 -38.8247 -38.8247 -38.8166 -38.8166 -38.8131 -38.8131 -38.7971 -38.7971 -38.1738 -38.1738 -15.7552 -15.7552 -13.6644 -13.6644 -13.6526 -13.6526 8.7666 8.7666 12.5785 12.5785 13.5081 13.5081 13.6530 13.6530 14.0149 14.0149 14.2447 14.2447 14.5430 14.5430 14.7741 14.7741 15.0756 15.0756 15.6981 15.6981 15.7600 15.7600 15.9286 15.9286 16.7584 16.7584 17.3271 17.3271 18.1284 18.1284 18.2376 18.2376 20.9584 20.9584 21.5970 21.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4259 PWs) bands (ev): -74.8525 -74.8525 -74.8497 -74.8497 -40.5475 -40.5475 -40.5408 -40.5408 -38.8342 -38.8342 -38.8162 -38.8162 -38.8091 -38.8091 -38.8011 -38.8011 -38.1633 -38.1633 -15.7590 -15.7590 -13.6738 -13.6738 -13.6543 -13.6543 9.8051 9.8051 12.0645 12.0645 12.9999 12.9999 13.4625 13.4625 14.1913 14.1913 14.3137 14.3137 14.5325 14.5325 14.9621 14.9621 15.1526 15.1526 15.4177 15.4177 15.5089 15.5089 15.8415 15.8415 17.0693 17.0693 17.3862 17.3862 18.2568 18.2568 18.4560 18.4560 19.3885 19.3885 21.1051 21.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4273 PWs) bands (ev): -74.8516 -74.8516 -74.8514 -74.8514 -40.5459 -40.5459 -40.5430 -40.5430 -38.8378 -38.8378 -38.8146 -38.8146 -38.8067 -38.8067 -38.8045 -38.8045 -38.1602 -38.1602 -15.7602 -15.7602 -13.6766 -13.6766 -13.6550 -13.6550 10.4755 10.4755 11.4629 11.4629 13.0054 13.0054 13.2983 13.2983 14.2825 14.2825 14.3155 14.3155 14.5388 14.5388 15.1213 15.1213 15.2226 15.2226 15.3619 15.3619 15.4070 15.4070 15.6332 15.6332 17.1673 17.1673 17.3410 17.3410 18.4935 18.4935 18.6441 18.6441 18.9016 18.9016 20.7500 20.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4257 PWs) bands (ev): -74.8522 -74.8522 -74.8499 -74.8499 -40.5486 -40.5486 -40.5393 -40.5393 -38.8313 -38.8313 -38.8145 -38.8145 -38.8111 -38.8111 -38.8010 -38.8010 -38.1665 -38.1665 -15.7579 -15.7579 -13.6709 -13.6709 -13.6539 -13.6539 9.4344 9.4344 12.4885 12.4885 13.0998 13.0998 13.3162 13.3162 14.0908 14.0908 14.3135 14.3135 14.4505 14.4505 14.9058 14.9058 15.1946 15.1946 15.4352 15.4352 15.5780 15.5780 15.8209 15.8209 16.8926 16.8926 17.6177 17.6177 18.2208 18.2208 18.4362 18.4362 19.8398 19.8398 21.1108 21.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4273 PWs) bands (ev): -74.8529 -74.8529 -74.8499 -74.8499 -40.5515 -40.5515 -40.5352 -40.5352 -38.8234 -38.8234 -38.8170 -38.8170 -38.8101 -38.8101 -38.7982 -38.7982 -38.1780 -38.1780 -15.7538 -15.7538 -13.6613 -13.6613 -13.6516 -13.6516 8.4984 8.4984 13.0352 13.0352 13.0664 13.0664 13.9254 13.9254 14.1186 14.1186 14.2335 14.2335 14.4511 14.4511 14.5313 14.5313 14.9611 14.9611 15.8050 15.8050 15.8550 15.8550 15.9030 15.9030 16.6913 16.6913 17.4491 17.4491 18.1924 18.1924 18.4078 18.4078 21.2808 21.2808 21.7409 21.7409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4251 PWs) bands (ev): -74.8523 -74.8523 -74.8494 -74.8494 -40.5501 -40.5501 -40.5368 -40.5368 -38.8235 -38.8235 -38.8173 -38.8173 -38.8101 -38.8101 -38.8012 -38.8012 -38.1733 -38.1733 -15.7555 -15.7555 -13.6668 -13.6668 -13.6508 -13.6508 8.8624 8.8624 13.1108 13.1108 13.1410 13.1410 13.1623 13.1623 14.1709 14.1709 14.3283 14.3283 14.3375 14.3375 14.8102 14.8102 14.8450 14.8450 15.6951 15.6951 15.7346 15.7346 15.8082 15.8082 17.1934 17.1934 17.2205 17.2205 18.3962 18.3962 18.4038 18.4038 20.4965 20.4965 21.6697 21.6697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4245 PWs) bands (ev): -74.8524 -74.8524 -74.8489 -74.8489 -40.5504 -40.5504 -40.5364 -40.5364 -38.8247 -38.8247 -38.8166 -38.8166 -38.8131 -38.8131 -38.7971 -38.7971 -38.1738 -38.1738 -15.7552 -15.7552 -13.6644 -13.6644 -13.6526 -13.6526 8.7666 8.7666 12.5785 12.5785 13.5081 13.5081 13.6530 13.6530 14.0149 14.0149 14.2447 14.2447 14.5430 14.5430 14.7741 14.7741 15.0756 15.0756 15.6981 15.6981 15.7600 15.7600 15.9286 15.9286 16.7584 16.7584 17.3271 17.3271 18.1284 18.1284 18.2376 18.2376 20.9584 20.9584 21.5970 21.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4248 PWs) bands (ev): -74.8520 -74.8520 -74.8495 -74.8495 -40.5496 -40.5496 -40.5380 -40.5380 -38.8280 -38.8280 -38.8244 -38.8244 -38.8099 -38.8099 -38.7943 -38.7943 -38.1676 -38.1676 -15.7574 -15.7574 -13.6687 -13.6687 -13.6547 -13.6547 9.1702 9.1702 12.1574 12.1574 13.3124 13.3124 13.9243 13.9243 14.2645 14.2645 14.2760 14.2760 14.3657 14.3657 15.3705 15.3705 15.3920 15.3920 15.6102 15.6102 15.6770 15.6770 15.9431 15.9431 16.5437 16.5437 17.1704 17.1704 17.7910 17.7910 17.8130 17.8130 20.7433 20.7433 20.8410 20.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4246 PWs) bands (ev): -74.8519 -74.8519 -74.8496 -74.8496 -40.5477 -40.5477 -40.5409 -40.5409 -38.8395 -38.8395 -38.8226 -38.8226 -38.8057 -38.8057 -38.7955 -38.7955 -38.1596 -38.1596 -15.7603 -15.7603 -13.6746 -13.6746 -13.6574 -13.6574 9.9034 9.9034 12.0005 12.0005 12.8742 12.8742 14.0580 14.0580 14.1921 14.1921 14.3488 14.3488 14.6442 14.6442 15.0804 15.0804 15.1680 15.1680 15.5829 15.5829 15.7580 15.7580 16.0597 16.0597 16.8015 16.8015 17.2951 17.2951 17.5661 17.5661 17.8103 17.8103 19.4499 19.4499 19.9452 19.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4260 PWs) bands (ev): -74.8514 -74.8514 -74.8510 -74.8510 -40.5463 -40.5463 -40.5430 -40.5430 -38.8452 -38.8452 -38.8194 -38.8194 -38.8031 -38.8031 -38.7992 -38.7992 -38.1558 -38.1558 -15.7617 -15.7617 -13.6759 -13.6759 -13.6603 -13.6603 10.5155 10.5155 11.9685 11.9685 12.5701 12.5701 13.8295 13.8295 14.0959 14.0959 14.2908 14.2908 14.9069 14.9069 15.0404 15.0404 15.0806 15.0806 15.5017 15.5017 15.5826 15.5826 15.8059 15.8059 17.0877 17.0877 17.1807 17.1807 17.7096 17.7096 18.5244 18.5244 18.9333 18.9333 19.6323 19.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8239 0.8239 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4251 PWs) bands (ev): -74.8513 -74.8513 -74.8506 -74.8506 -40.5468 -40.5468 -40.5420 -40.5420 -38.8414 -38.8414 -38.8165 -38.8165 -38.8048 -38.8048 -38.8013 -38.8013 -38.1588 -38.1588 -15.7606 -15.7606 -13.6738 -13.6738 -13.6593 -13.6593 10.2243 10.2243 12.1434 12.1434 12.7871 12.7871 13.3803 13.3803 14.0190 14.0190 14.2475 14.2475 14.8911 14.8911 15.1605 15.1605 15.2381 15.2381 15.3186 15.3186 15.5563 15.5563 15.6460 15.6460 16.9107 16.9107 17.5135 17.5135 18.1972 18.1972 18.3676 18.3676 19.0518 19.0518 19.7373 19.7373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4257 PWs) bands (ev): -74.8522 -74.8522 -74.8499 -74.8499 -40.5486 -40.5486 -40.5393 -40.5393 -38.8313 -38.8313 -38.8145 -38.8145 -38.8111 -38.8111 -38.8010 -38.8010 -38.1665 -38.1665 -15.7579 -15.7579 -13.6709 -13.6709 -13.6539 -13.6539 9.4344 9.4344 12.4885 12.4885 13.0998 13.0998 13.3162 13.3162 14.0908 14.0908 14.3135 14.3135 14.4505 14.4505 14.9058 14.9058 15.1946 15.1946 15.4352 15.4352 15.5780 15.5780 15.8209 15.8209 16.8926 16.8926 17.6177 17.6177 18.2208 18.2208 18.4362 18.4362 19.8398 19.8398 21.1108 21.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4257 PWs) bands (ev): -74.8513 -74.8513 -74.8507 -74.8507 -40.5466 -40.5466 -40.5415 -40.5415 -38.8317 -38.8317 -38.8123 -38.8123 -38.8100 -38.8100 -38.8064 -38.8064 -38.1636 -38.1636 -15.7590 -15.7590 -13.6763 -13.6763 -13.6517 -13.6517 10.0654 10.0654 11.6739 11.6739 13.1525 13.1525 13.1828 13.1828 14.3183 14.3183 14.3367 14.3367 14.4296 14.4296 15.0098 15.0098 15.0333 15.0333 15.4460 15.4460 15.4911 15.4911 15.6264 15.6264 17.2654 17.2654 17.3155 17.3155 18.6880 18.6880 18.7246 18.7246 19.2157 19.2157 21.2580 21.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4259 PWs) bands (ev): -74.8525 -74.8525 -74.8497 -74.8497 -40.5475 -40.5475 -40.5408 -40.5408 -38.8342 -38.8342 -38.8162 -38.8162 -38.8091 -38.8091 -38.8011 -38.8011 -38.1633 -38.1633 -15.7590 -15.7590 -13.6738 -13.6738 -13.6543 -13.6543 9.8051 9.8051 12.0645 12.0645 12.9999 12.9999 13.4625 13.4625 14.1913 14.1913 14.3137 14.3137 14.5325 14.5325 14.9621 14.9621 15.1526 15.1526 15.4177 15.4177 15.5089 15.5089 15.8415 15.8415 17.0693 17.0693 17.3862 17.3862 18.2568 18.2568 18.4560 18.4560 19.3885 19.3885 21.1051 21.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4246 PWs) bands (ev): -74.8519 -74.8519 -74.8496 -74.8496 -40.5477 -40.5477 -40.5409 -40.5409 -38.8395 -38.8395 -38.8226 -38.8226 -38.8057 -38.8057 -38.7955 -38.7955 -38.1596 -38.1596 -15.7603 -15.7603 -13.6746 -13.6746 -13.6574 -13.6574 9.9034 9.9034 12.0005 12.0005 12.8742 12.8742 14.0580 14.0580 14.1921 14.1921 14.3488 14.3488 14.6442 14.6442 15.0804 15.0804 15.1680 15.1680 15.5829 15.5829 15.7580 15.7580 16.0597 16.0597 16.8015 16.8015 17.2951 17.2951 17.5661 17.5661 17.8103 17.8103 19.4499 19.4499 19.9452 19.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4264 PWs) bands (ev): -74.8516 -74.8516 -74.8511 -74.8511 -40.5476 -40.5476 -40.5420 -40.5420 -38.8446 -38.8446 -38.8260 -38.8260 -38.8034 -38.8034 -38.7933 -38.7933 -38.1552 -38.1552 -15.7619 -15.7619 -13.6787 -13.6787 -13.6577 -13.6577 10.1798 10.1798 12.0160 12.0160 12.7057 12.7057 14.1271 14.1271 14.4517 14.4517 14.4759 14.4759 14.4843 14.4843 15.0619 15.0619 15.0989 15.0989 16.0238 16.0238 16.2950 16.2950 16.3950 16.3950 16.5296 16.5296 17.1141 17.1141 17.1766 17.1766 17.1837 17.1837 19.1012 19.1012 19.1623 19.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4017 0.4017 0.0068 0.0068 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4252 PWs) bands (ev): -74.8519 -74.8519 -74.8502 -74.8502 -40.5467 -40.5467 -40.5429 -40.5429 -38.8475 -38.8475 -38.8238 -38.8238 -38.8022 -38.8022 -38.7948 -38.7948 -38.1535 -38.1535 -15.7625 -15.7625 -13.6787 -13.6787 -13.6597 -13.6597 10.3986 10.3986 12.1907 12.1907 12.5448 12.5448 13.9709 13.9709 14.3739 14.3739 14.5914 14.5914 14.6610 14.6610 14.7755 14.7755 15.0575 15.0575 15.9094 15.9094 15.9870 15.9870 16.1195 16.1195 16.8844 16.8844 17.0704 17.0704 17.2893 17.2893 17.8850 17.8850 18.7676 18.7676 18.8757 18.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9437 0.9437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4260 PWs) bands (ev): -74.8514 -74.8514 -74.8510 -74.8510 -40.5463 -40.5463 -40.5430 -40.5430 -38.8452 -38.8452 -38.8194 -38.8194 -38.8031 -38.8031 -38.7992 -38.7992 -38.1558 -38.1558 -15.7617 -15.7617 -13.6759 -13.6759 -13.6603 -13.6603 10.5155 10.5155 11.9685 11.9685 12.5701 12.5701 13.8295 13.8295 14.0959 14.0959 14.2908 14.2908 14.9069 14.9069 15.0404 15.0404 15.0806 15.0806 15.5017 15.5017 15.5826 15.5826 15.8059 15.8059 17.0877 17.0877 17.1807 17.1807 17.7096 17.7096 18.5244 18.5244 18.9333 18.9333 19.6323 19.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8239 0.8239 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4273 PWs) bands (ev): -74.8516 -74.8516 -74.8514 -74.8514 -40.5459 -40.5459 -40.5430 -40.5430 -38.8378 -38.8378 -38.8146 -38.8146 -38.8067 -38.8067 -38.8045 -38.8045 -38.1602 -38.1602 -15.7602 -15.7602 -13.6766 -13.6766 -13.6550 -13.6550 10.4755 10.4755 11.4629 11.4629 13.0054 13.0054 13.2983 13.2983 14.2825 14.2825 14.3155 14.3155 14.5388 14.5388 15.1213 15.1213 15.2226 15.2226 15.3619 15.3619 15.4070 15.4070 15.6332 15.6332 17.1673 17.1673 17.3410 17.3410 18.4935 18.4935 18.6441 18.6441 18.9016 18.9016 20.7500 20.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4245 PWs) bands (ev): -74.8524 -74.8524 -74.8489 -74.8489 -40.5504 -40.5504 -40.5364 -40.5364 -38.8247 -38.8247 -38.8166 -38.8166 -38.8131 -38.8131 -38.7971 -38.7971 -38.1738 -38.1738 -15.7552 -15.7552 -13.6644 -13.6644 -13.6526 -13.6526 8.7666 8.7666 12.5785 12.5785 13.5081 13.5081 13.6530 13.6530 14.0149 14.0149 14.2447 14.2447 14.5430 14.5430 14.7741 14.7741 15.0756 15.0756 15.6981 15.6981 15.7600 15.7600 15.9286 15.9286 16.7584 16.7584 17.3271 17.3271 18.1284 18.1284 18.2376 18.2376 20.9584 20.9584 21.5970 21.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4273 PWs) bands (ev): -74.8529 -74.8529 -74.8499 -74.8499 -40.5515 -40.5515 -40.5352 -40.5352 -38.8234 -38.8234 -38.8170 -38.8170 -38.8101 -38.8101 -38.7982 -38.7982 -38.1780 -38.1780 -15.7538 -15.7538 -13.6613 -13.6613 -13.6516 -13.6516 8.4984 8.4984 13.0352 13.0352 13.0664 13.0664 13.9254 13.9254 14.1186 14.1186 14.2335 14.2335 14.4511 14.4511 14.5313 14.5313 14.9612 14.9612 15.8050 15.8050 15.8550 15.8550 15.9030 15.9030 16.6913 16.6913 17.4491 17.4491 18.1924 18.1924 18.4078 18.4078 21.2808 21.2808 21.7409 21.7409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4247 PWs) bands (ev): -74.8521 -74.8521 -74.8494 -74.8494 -40.5485 -40.5485 -40.5394 -40.5394 -38.8336 -38.8336 -38.8186 -38.8186 -38.8091 -38.8091 -38.7976 -38.7976 -38.1648 -38.1648 -15.7584 -15.7584 -13.6706 -13.6706 -13.6559 -13.6559 9.4871 9.4871 12.2642 12.2642 13.1986 13.1986 13.5381 13.5381 14.0583 14.0583 14.4293 14.4293 14.7149 14.7149 14.7433 14.7433 15.3225 15.3225 15.4935 15.4935 15.5822 15.5822 15.8951 15.8951 16.7588 16.7588 17.7031 17.7031 17.7309 17.7309 18.1950 18.1950 19.9429 19.9429 20.4961 20.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4271 PWs) bands (ev): -74.8519 -74.8519 -74.8511 -74.8511 -40.5467 -40.5467 -40.5425 -40.5425 -38.8425 -38.8425 -38.8180 -38.8180 -38.8046 -38.8046 -38.8003 -38.8003 -38.1578 -38.1578 -15.7610 -15.7610 -13.6749 -13.6749 -13.6591 -13.6591 10.3476 10.3476 11.9345 11.9345 12.7367 12.7367 13.5882 13.5882 14.0867 14.0867 14.4740 14.4740 14.6565 14.6565 15.0353 15.0353 15.2490 15.2490 15.3654 15.3654 15.5345 15.5345 15.8032 15.8032 16.9986 16.9986 17.3362 17.3362 18.1557 18.1557 18.3633 18.3633 18.8419 18.8419 19.8348 19.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4259 PWs) bands (ev): -74.8525 -74.8525 -74.8497 -74.8497 -40.5475 -40.5475 -40.5408 -40.5408 -38.8342 -38.8342 -38.8162 -38.8162 -38.8091 -38.8091 -38.8011 -38.8011 -38.1633 -38.1633 -15.7590 -15.7590 -13.6738 -13.6738 -13.6543 -13.6543 9.8051 9.8051 12.0645 12.0645 12.9999 12.9999 13.4625 13.4625 14.1913 14.1913 14.3137 14.3137 14.5325 14.5325 14.9621 14.9621 15.1526 15.1526 15.4177 15.4177 15.5089 15.5089 15.8415 15.8415 17.0693 17.0693 17.3862 17.3862 18.2568 18.2568 18.4560 18.4560 19.3885 19.3885 21.1051 21.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4257 PWs) bands (ev): -74.8522 -74.8522 -74.8499 -74.8499 -40.5486 -40.5486 -40.5393 -40.5393 -38.8313 -38.8313 -38.8145 -38.8145 -38.8111 -38.8111 -38.8010 -38.8010 -38.1665 -38.1665 -15.7579 -15.7579 -13.6709 -13.6709 -13.6539 -13.6539 9.4344 9.4344 12.4885 12.4885 13.0998 13.0998 13.3162 13.3162 14.0908 14.0908 14.3135 14.3135 14.4505 14.4505 14.9058 14.9058 15.1946 15.1946 15.4352 15.4352 15.5780 15.5780 15.8209 15.8209 16.8926 16.8926 17.6177 17.6177 18.2208 18.2208 18.4362 18.4362 19.8398 19.8398 21.1108 21.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4247 PWs) bands (ev): -74.8521 -74.8521 -74.8494 -74.8494 -40.5485 -40.5485 -40.5394 -40.5394 -38.8336 -38.8336 -38.8186 -38.8186 -38.8091 -38.8091 -38.7976 -38.7976 -38.1648 -38.1648 -15.7584 -15.7584 -13.6706 -13.6706 -13.6559 -13.6559 9.4871 9.4871 12.2642 12.2642 13.1986 13.1986 13.5381 13.5381 14.0583 14.0583 14.4293 14.4293 14.7149 14.7149 14.7433 14.7433 15.3225 15.3225 15.4935 15.4935 15.5822 15.5822 15.8951 15.8951 16.7588 16.7588 17.7031 17.7031 17.7309 17.7309 18.1950 18.1950 19.9429 19.9429 20.4961 20.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4246 PWs) bands (ev): -74.8519 -74.8519 -74.8496 -74.8496 -40.5477 -40.5477 -40.5409 -40.5409 -38.8395 -38.8395 -38.8226 -38.8226 -38.8057 -38.8057 -38.7955 -38.7955 -38.1596 -38.1596 -15.7603 -15.7603 -13.6746 -13.6746 -13.6574 -13.6574 9.9034 9.9034 12.0005 12.0005 12.8742 12.8742 14.0580 14.0580 14.1921 14.1921 14.3488 14.3488 14.6442 14.6442 15.0804 15.0804 15.1680 15.1680 15.5829 15.5829 15.7580 15.7580 16.0597 16.0597 16.8015 16.8015 17.2951 17.2951 17.5661 17.5661 17.8103 17.8103 19.4499 19.4499 19.9452 19.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4252 PWs) bands (ev): -74.8515 -74.8515 -74.8506 -74.8506 -40.5469 -40.5469 -40.5425 -40.5425 -38.8462 -38.8462 -38.8219 -38.8219 -38.8029 -38.8029 -38.7962 -38.7962 -38.1549 -38.1549 -15.7620 -15.7620 -13.6765 -13.6765 -13.6605 -13.6605 10.3721 10.3721 12.1058 12.1058 12.5951 12.5951 14.0156 14.0156 14.2009 14.2009 14.5633 14.5633 14.5911 14.5911 14.9684 14.9684 15.0471 15.0471 15.5563 15.5563 15.8669 15.8669 16.0727 16.0727 16.8978 16.8978 17.1668 17.1668 17.6608 17.6608 17.9466 17.9466 18.7394 18.7394 19.2095 19.2095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4250 PWs) bands (ev): -74.8513 -74.8513 -74.8506 -74.8506 -40.5464 -40.5464 -40.5431 -40.5431 -38.8478 -38.8478 -38.8197 -38.8197 -38.8011 -38.8011 -38.7992 -38.7992 -38.1541 -38.1541 -15.7623 -15.7623 -13.6750 -13.6750 -13.6629 -13.6629 10.5708 10.5708 12.2819 12.2819 12.3795 12.3795 13.8564 13.8564 14.0677 14.0677 14.4541 14.4541 14.8379 14.8379 14.9232 14.9232 15.1442 15.1442 15.3712 15.3712 15.6608 15.6608 15.9553 15.9553 17.0016 17.0016 17.0996 17.0996 17.9030 17.9030 18.3990 18.3990 18.7228 18.7228 19.1364 19.1364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.6610 0.6610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4271 PWs) bands (ev): -74.8519 -74.8519 -74.8511 -74.8511 -40.5467 -40.5467 -40.5425 -40.5425 -38.8425 -38.8425 -38.8180 -38.8180 -38.8046 -38.8046 -38.8003 -38.8003 -38.1578 -38.1578 -15.7610 -15.7610 -13.6749 -13.6749 -13.6591 -13.6591 10.3476 10.3476 11.9345 11.9345 12.7367 12.7367 13.5882 13.5882 14.0867 14.0867 14.4740 14.4740 14.6565 14.6565 15.0353 15.0353 15.2490 15.2490 15.3654 15.3654 15.5345 15.5345 15.8032 15.8032 16.9986 16.9986 17.3362 17.3362 18.1557 18.1557 18.3633 18.3633 18.8419 18.8419 19.8348 19.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4273 PWs) bands (ev): -74.8516 -74.8516 -74.8514 -74.8514 -40.5459 -40.5459 -40.5430 -40.5430 -38.8378 -38.8378 -38.8146 -38.8146 -38.8067 -38.8067 -38.8045 -38.8045 -38.1602 -38.1602 -15.7602 -15.7602 -13.6766 -13.6766 -13.6550 -13.6550 10.4755 10.4755 11.4629 11.4629 13.0054 13.0054 13.2983 13.2983 14.2825 14.2825 14.3155 14.3155 14.5388 14.5388 15.1213 15.1213 15.2226 15.2226 15.3619 15.3619 15.4070 15.4070 15.6332 15.6332 17.1673 17.1673 17.3410 17.3410 18.4935 18.4935 18.6441 18.6441 18.9016 18.9016 20.7500 20.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4271 PWs) bands (ev): -74.8519 -74.8519 -74.8511 -74.8511 -40.5467 -40.5467 -40.5425 -40.5425 -38.8425 -38.8425 -38.8180 -38.8180 -38.8046 -38.8046 -38.8003 -38.8003 -38.1578 -38.1578 -15.7610 -15.7610 -13.6749 -13.6749 -13.6591 -13.6591 10.3476 10.3476 11.9345 11.9345 12.7367 12.7367 13.5882 13.5882 14.0867 14.0867 14.4740 14.4740 14.6565 14.6565 15.0353 15.0353 15.2490 15.2490 15.3654 15.3654 15.5345 15.5345 15.8032 15.8032 16.9986 16.9986 17.3362 17.3362 18.1557 18.1557 18.3633 18.3633 18.8419 18.8419 19.8348 19.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4252 PWs) bands (ev): -74.8515 -74.8515 -74.8506 -74.8506 -40.5469 -40.5469 -40.5425 -40.5425 -38.8462 -38.8462 -38.8219 -38.8219 -38.8029 -38.8029 -38.7962 -38.7962 -38.1549 -38.1549 -15.7620 -15.7620 -13.6765 -13.6765 -13.6605 -13.6605 10.3721 10.3721 12.1058 12.1058 12.5951 12.5951 14.0156 14.0156 14.2009 14.2009 14.5633 14.5633 14.5911 14.5911 14.9684 14.9684 15.0471 15.0471 15.5563 15.5563 15.8669 15.8669 16.0727 16.0727 16.8978 16.8978 17.1668 17.1668 17.6608 17.6608 17.9466 17.9466 18.7394 18.7394 19.2095 19.2095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4252 PWs) bands (ev): -74.8519 -74.8519 -74.8502 -74.8502 -40.5467 -40.5467 -40.5429 -40.5429 -38.8475 -38.8475 -38.8238 -38.8238 -38.8022 -38.8022 -38.7948 -38.7948 -38.1535 -38.1535 -15.7625 -15.7625 -13.6787 -13.6787 -13.6597 -13.6597 10.3986 10.3986 12.1907 12.1907 12.5448 12.5448 13.9709 13.9709 14.3739 14.3739 14.5914 14.5914 14.6610 14.6610 14.7755 14.7755 15.0575 15.0575 15.9094 15.9094 15.9870 15.9870 16.1195 16.1195 16.8844 16.8844 17.0704 17.0704 17.2893 17.2893 17.8850 17.8850 18.7676 18.7676 18.8757 18.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9437 0.9437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4260 PWs) bands (ev): -74.8514 -74.8514 -74.8510 -74.8510 -40.5463 -40.5463 -40.5430 -40.5430 -38.8452 -38.8452 -38.8194 -38.8194 -38.8031 -38.8031 -38.7992 -38.7992 -38.1558 -38.1558 -15.7617 -15.7617 -13.6759 -13.6759 -13.6603 -13.6603 10.5155 10.5155 11.9685 11.9685 12.5701 12.5701 13.8295 13.8295 14.0959 14.0959 14.2908 14.2908 14.9069 14.9069 15.0404 15.0404 15.0806 15.0806 15.5017 15.5017 15.5826 15.5826 15.8059 15.8059 17.0877 17.0877 17.1807 17.1807 17.7096 17.7096 18.5244 18.5244 18.9333 18.9333 19.6323 19.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8239 0.8239 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4271 PWs) bands (ev): -74.8519 -74.8519 -74.8511 -74.8511 -40.5467 -40.5467 -40.5425 -40.5425 -38.8425 -38.8425 -38.8180 -38.8180 -38.8046 -38.8046 -38.8003 -38.8003 -38.1578 -38.1578 -15.7610 -15.7610 -13.6749 -13.6749 -13.6591 -13.6591 10.3476 10.3476 11.9345 11.9345 12.7367 12.7367 13.5882 13.5882 14.0867 14.0867 14.4740 14.4740 14.6565 14.6565 15.0353 15.0353 15.2490 15.2490 15.3654 15.3654 15.5345 15.5345 15.8032 15.8032 16.9986 16.9986 17.3362 17.3362 18.1557 18.1557 18.3633 18.3633 18.8419 18.8419 19.8349 19.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4251 PWs) bands (ev): -74.8513 -74.8513 -74.8506 -74.8506 -40.5468 -40.5468 -40.5420 -40.5420 -38.8414 -38.8414 -38.8165 -38.8165 -38.8048 -38.8048 -38.8013 -38.8013 -38.1588 -38.1588 -15.7606 -15.7606 -13.6738 -13.6738 -13.6593 -13.6593 10.2243 10.2243 12.1434 12.1434 12.7871 12.7871 13.3803 13.3803 14.0190 14.0190 14.2475 14.2475 14.8911 14.8911 15.1605 15.1605 15.2381 15.2381 15.3186 15.3186 15.5563 15.5563 15.6460 15.6460 16.9107 16.9107 17.5135 17.5135 18.1972 18.1972 18.3676 18.3676 19.0518 19.0518 19.7373 19.7373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4250 PWs) bands (ev): -74.8513 -74.8513 -74.8506 -74.8506 -40.5464 -40.5464 -40.5431 -40.5431 -38.8478 -38.8478 -38.8197 -38.8197 -38.8011 -38.8011 -38.7992 -38.7992 -38.1541 -38.1541 -15.7623 -15.7623 -13.6750 -13.6750 -13.6629 -13.6629 10.5708 10.5708 12.2819 12.2819 12.3795 12.3795 13.8564 13.8564 14.0677 14.0677 14.4541 14.4541 14.8379 14.8379 14.9232 14.9232 15.1442 15.1442 15.3712 15.3712 15.6608 15.6608 15.9553 15.9553 17.0016 17.0016 17.0996 17.0996 17.9030 17.9030 18.3990 18.3990 18.7228 18.7228 19.1364 19.1364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.6610 0.6610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.1087 ev ! total energy = -685.27227426 Ry Harris-Foulkes estimate = -685.27227427 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -366.14927779 Ry hartree contribution = 210.80157122 Ry xc contribution = -79.34109130 Ry ewald contribution = -450.58322294 Ry smearing contrib. (-TS) = -0.00025346 Ry convergence has been achieved in 10 iterations Writing output data file NbAlCo2.save init_run : 2.23s CPU 2.31s WALL ( 1 calls) electrons : 57.76s CPU 58.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 1.99s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 49.19s CPU 49.94s WALL ( 10 calls) sum_band : 7.96s CPU 8.04s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.62s CPU 0.63s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 924 calls) cegterg : 47.04s CPU 47.64s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.95s WALL ( 440 calls) addusdens : 0.24s CPU 0.24s WALL ( 10 calls) Called by *egterg: h_psi : 34.02s CPU 34.70s WALL ( 1595 calls) s_psi : 1.33s CPU 1.19s WALL ( 1595 calls) g_psi : 0.05s CPU 0.06s WALL ( 1111 calls) cdiaghg : 9.48s CPU 9.29s WALL ( 1551 calls) cegterg:over : 1.29s CPU 1.27s WALL ( 1111 calls) cegterg:upda : 0.91s CPU 1.04s WALL ( 1111 calls) cegterg:last : 0.36s CPU 0.42s WALL ( 440 calls) cdiaghg:chol : 0.63s CPU 0.55s WALL ( 1551 calls) cdiaghg:inve : 0.27s CPU 0.31s WALL ( 1551 calls) cdiaghg:para : 0.52s CPU 0.55s WALL ( 3102 calls) Called by h_psi: h_psi:vloc : 29.97s CPU 30.56s WALL ( 1595 calls) h_psi:vnl : 3.97s CPU 4.06s WALL ( 1595 calls) add_vuspsi : 1.96s CPU 2.03s WALL ( 1595 calls) General routines calbec : 2.62s CPU 2.62s WALL ( 2035 calls) fft : 0.05s CPU 0.04s WALL ( 205 calls) fftw : 34.17s CPU 34.74s WALL ( 324012 calls) Parallel routines fft_scatter : 11.43s CPU 11.69s WALL ( 324217 calls) PWSCF : 1m 4.10s CPU 1m 6.63s WALL This run was terminated on: 18:37:20 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=